Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_APF_opt_chlorobenzene.com Output=isavuconazole_2113413_APF_opt_chlorobenzene.log Initial command: /opt/g16/l1.exe "/tmp/Gau-76521.inp" -scrdir="/tmp/" Default is to use a total of 6 processors: 6 via shared-memory 1 via Linda Entering Link 1 = /opt/g16/l1.exe PID= 76523. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 26-Feb-2023 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # apf/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, solve nt=chlorobenzene) ---------------------------------------------------------------------- 1/7=1,18=20,19=15,26=6,38=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=2,25=1,30=1,70=2101,71=1,72=14,74=-43,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=14/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/7=1,18=20,19=15,26=6/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2105,71=1,72=14,74=-43,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=14/2; 7/30=1/1,2,3,16; 1/7=1,18=20,19=15,26=6/3(-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 2.18901 5.34016 7.72551 F -0.30099 7.42044 1.42743 F 2.95265 10.18492 4.81534 O 2.70563 5.93347 5.04388 H 1.74877 5.77408 5.03579 N 5.14042 6.08949 1.60211 N 4.92205 8.14738 2.52528 N 4.7446 7.18423 3.45813 N 1.88509 7.7096 8.75979 N -0.10638 9.17712 15.95165 C 5.15572 7.43871 1.43646 C 4.87395 5.96772 2.88576 C 4.41821 7.52992 4.81622 C 2.91912 7.32717 5.14291 C 2.02224 8.11481 4.12104 C 1.22054 7.41296 3.21484 C 0.46447 8.11159 2.28337 C 0.42397 9.51083 2.27952 C 1.25578 10.15532 3.157 C 2.06354 9.50822 4.04328 C 2.56859 7.84172 6.48057 C 2.20799 7.11524 7.60628 C 1.74365 5.48672 9.35997 C 1.63528 6.82342 9.74115 C 1.2657 7.30499 11.08197 C 1.10451 6.42942 12.16422 C 0.75176 6.90652 13.41672 C 0.55411 8.28053 13.6104 C 0.71695 9.16461 12.53487 C 1.0696 8.67795 11.28621 C 0.18989 8.77614 14.90166 H 5.35161 7.91451 0.48484 H 4.76447 5.04595 3.43963 H 1.22654 6.33038 3.16233 H -0.303 10.02241 1.65074 H 2.57439 8.91811 6.61559 H 1.57176 4.60482 9.96229 H 1.26262 5.36249 12.03866 H 0.63011 6.22322 14.25102 H 0.56475 10.22848 12.68661 H 1.19842 9.35422 10.44797 H 4.6914 8.57416 4.96009 H 4.99552 6.90182 5.50191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7792 estimate D2E/DX2 ! ! R2 R(1,23) 1.7004 estimate D2E/DX2 ! ! R3 R(2,17) 1.3402 estimate D2E/DX2 ! ! R4 R(3,20) 1.3581 estimate D2E/DX2 ! ! R5 R(4,5) 0.9701 estimate D2E/DX2 ! ! R6 R(4,14) 1.4134 estimate D2E/DX2 ! ! R7 R(6,11) 1.3594 estimate D2E/DX2 ! ! R8 R(6,12) 1.3167 estimate D2E/DX2 ! ! R9 R(7,8) 1.3525 estimate D2E/DX2 ! ! R10 R(7,11) 1.32 estimate D2E/DX2 ! ! R11 R(8,12) 1.3506 estimate D2E/DX2 ! ! R12 R(8,13) 1.4389 estimate D2E/DX2 ! ! R13 R(9,22) 1.3372 estimate D2E/DX2 ! ! R14 R(9,24) 1.3457 estimate D2E/DX2 ! ! R15 R(10,31) 1.1623 estimate D2E/DX2 ! ! R16 R(11,32) 1.0818 estimate D2E/DX2 ! ! R17 R(12,33) 1.0809 estimate D2E/DX2 ! ! R18 R(13,14) 1.5476 estimate D2E/DX2 ! ! R19 R(13,42) 1.0889 estimate D2E/DX2 ! ! R20 R(13,43) 1.0945 estimate D2E/DX2 ! ! R21 R(14,15) 1.5713 estimate D2E/DX2 ! ! R22 R(14,21) 1.4754 estimate D2E/DX2 ! ! R23 R(15,16) 1.3988 estimate D2E/DX2 ! ! R24 R(15,20) 1.3962 estimate D2E/DX2 ! ! R25 R(16,17) 1.3883 estimate D2E/DX2 ! ! R26 R(16,34) 1.0839 estimate D2E/DX2 ! ! R27 R(17,18) 1.3998 estimate D2E/DX2 ! ! R28 R(18,19) 1.3701 estimate D2E/DX2 ! ! R29 R(18,35) 1.0888 estimate D2E/DX2 ! ! R30 R(19,20) 1.3626 estimate D2E/DX2 ! ! R31 R(21,22) 1.3875 estimate D2E/DX2 ! ! R32 R(21,36) 1.0848 estimate D2E/DX2 ! ! R33 R(23,24) 1.3942 estimate D2E/DX2 ! ! R34 R(23,37) 1.0817 estimate D2E/DX2 ! ! R35 R(24,25) 1.4718 estimate D2E/DX2 ! ! R36 R(25,26) 1.4014 estimate D2E/DX2 ! ! R37 R(25,30) 1.4019 estimate D2E/DX2 ! ! R38 R(26,27) 1.3859 estimate D2E/DX2 ! ! R39 R(26,38) 1.0859 estimate D2E/DX2 ! ! R40 R(27,28) 1.4016 estimate D2E/DX2 ! ! R41 R(27,39) 1.0852 estimate D2E/DX2 ! ! R42 R(28,29) 1.4017 estimate D2E/DX2 ! ! R43 R(28,31) 1.4303 estimate D2E/DX2 ! ! R44 R(29,30) 1.3858 estimate D2E/DX2 ! ! R45 R(29,40) 1.0854 estimate D2E/DX2 ! ! R46 R(30,41) 1.0847 estimate D2E/DX2 ! ! A1 A(22,1,23) 88.9236 estimate D2E/DX2 ! ! A2 A(5,4,14) 108.155 estimate D2E/DX2 ! ! A3 A(11,6,12) 102.2904 estimate D2E/DX2 ! ! A4 A(8,7,11) 102.1122 estimate D2E/DX2 ! ! A5 A(7,8,12) 109.6667 estimate D2E/DX2 ! ! A6 A(7,8,13) 120.6404 estimate D2E/DX2 ! ! A7 A(12,8,13) 129.6489 estimate D2E/DX2 ! ! A8 A(22,9,24) 112.4086 estimate D2E/DX2 ! ! A9 A(6,11,7) 115.4893 estimate D2E/DX2 ! ! A10 A(6,11,32) 123.0749 estimate D2E/DX2 ! ! A11 A(7,11,32) 121.4344 estimate D2E/DX2 ! ! A12 A(6,12,8) 110.44 estimate D2E/DX2 ! ! A13 A(6,12,33) 126.7924 estimate D2E/DX2 ! ! A14 A(8,12,33) 122.7675 estimate D2E/DX2 ! ! A15 A(8,13,14) 112.7978 estimate D2E/DX2 ! ! A16 A(8,13,42) 107.3484 estimate D2E/DX2 ! ! A17 A(8,13,43) 109.4985 estimate D2E/DX2 ! ! A18 A(14,13,42) 109.9226 estimate D2E/DX2 ! ! A19 A(14,13,43) 107.6676 estimate D2E/DX2 ! ! A20 A(42,13,43) 109.5856 estimate D2E/DX2 ! ! A21 A(4,14,13) 105.1114 estimate D2E/DX2 ! ! A22 A(4,14,15) 111.2528 estimate D2E/DX2 ! ! A23 A(4,14,21) 111.8088 estimate D2E/DX2 ! ! A24 A(13,14,15) 110.4839 estimate D2E/DX2 ! ! A25 A(13,14,21) 112.0749 estimate D2E/DX2 ! ! A26 A(15,14,21) 106.2115 estimate D2E/DX2 ! ! A27 A(14,15,16) 119.799 estimate D2E/DX2 ! ! A28 A(14,15,20) 121.3051 estimate D2E/DX2 ! ! A29 A(16,15,20) 118.7931 estimate D2E/DX2 ! ! A30 A(15,16,17) 119.6244 estimate D2E/DX2 ! ! A31 A(15,16,34) 121.9644 estimate D2E/DX2 ! ! A32 A(17,16,34) 118.2381 estimate D2E/DX2 ! ! A33 A(2,17,16) 118.6867 estimate D2E/DX2 ! ! A34 A(2,17,18) 119.8148 estimate D2E/DX2 ! ! A35 A(16,17,18) 121.3738 estimate D2E/DX2 ! ! A36 A(17,18,19) 116.7993 estimate D2E/DX2 ! ! A37 A(17,18,35) 119.3768 estimate D2E/DX2 ! ! A38 A(19,18,35) 123.6532 estimate D2E/DX2 ! ! A39 A(18,19,20) 123.5774 estimate D2E/DX2 ! ! A40 A(3,20,15) 119.0111 estimate D2E/DX2 ! ! A41 A(3,20,19) 121.4134 estimate D2E/DX2 ! ! A42 A(15,20,19) 119.5141 estimate D2E/DX2 ! ! A43 A(14,21,22) 127.9314 estimate D2E/DX2 ! ! A44 A(14,21,36) 117.2323 estimate D2E/DX2 ! ! A45 A(22,21,36) 114.8301 estimate D2E/DX2 ! ! A46 A(1,22,9) 112.5247 estimate D2E/DX2 ! ! A47 A(1,22,21) 125.4182 estimate D2E/DX2 ! ! A48 A(9,22,21) 121.9997 estimate D2E/DX2 ! ! A49 A(1,23,24) 111.4565 estimate D2E/DX2 ! ! A50 A(1,23,37) 120.4376 estimate D2E/DX2 ! ! A51 A(24,23,37) 128.1021 estimate D2E/DX2 ! ! A52 A(9,24,23) 114.6813 estimate D2E/DX2 ! ! A53 A(9,24,25) 119.7034 estimate D2E/DX2 ! ! A54 A(23,24,25) 125.6108 estimate D2E/DX2 ! ! A55 A(24,25,26) 121.8699 estimate D2E/DX2 ! ! A56 A(24,25,30) 119.2289 estimate D2E/DX2 ! ! A57 A(26,25,30) 118.9011 estimate D2E/DX2 ! ! A58 A(25,26,27) 120.8051 estimate D2E/DX2 ! ! A59 A(25,26,38) 120.5203 estimate D2E/DX2 ! ! A60 A(27,26,38) 118.6725 estimate D2E/DX2 ! ! A61 A(26,27,28) 119.8839 estimate D2E/DX2 ! ! A62 A(26,27,39) 120.4332 estimate D2E/DX2 ! ! A63 A(28,27,39) 119.6826 estimate D2E/DX2 ! ! A64 A(27,28,29) 119.7277 estimate D2E/DX2 ! ! A65 A(27,28,31) 120.024 estimate D2E/DX2 ! ! A66 A(29,28,31) 120.2482 estimate D2E/DX2 ! ! A67 A(28,29,30) 119.9624 estimate D2E/DX2 ! ! A68 A(28,29,40) 119.6469 estimate D2E/DX2 ! ! A69 A(30,29,40) 120.3907 estimate D2E/DX2 ! ! A70 A(25,30,29) 120.7192 estimate D2E/DX2 ! ! A71 A(25,30,41) 118.7771 estimate D2E/DX2 ! ! A72 A(29,30,41) 120.5037 estimate D2E/DX2 ! ! A73 L(10,31,28,39,-1) 179.9073 estimate D2E/DX2 ! ! A74 L(10,31,28,39,-2) 179.9804 estimate D2E/DX2 ! ! D1 D(23,1,22,9) -0.2183 estimate D2E/DX2 ! ! D2 D(23,1,22,21) 177.0586 estimate D2E/DX2 ! ! D3 D(22,1,23,24) -0.228 estimate D2E/DX2 ! ! D4 D(22,1,23,37) 179.1195 estimate D2E/DX2 ! ! D5 D(5,4,14,13) -167.0377 estimate D2E/DX2 ! ! D6 D(5,4,14,15) -47.4368 estimate D2E/DX2 ! ! D7 D(5,4,14,21) 71.1364 estimate D2E/DX2 ! ! D8 D(12,6,11,7) 0.1869 estimate D2E/DX2 ! ! D9 D(12,6,11,32) 179.7615 estimate D2E/DX2 ! ! D10 D(11,6,12,8) -0.3391 estimate D2E/DX2 ! ! D11 D(11,6,12,33) 179.5503 estimate D2E/DX2 ! ! D12 D(11,7,8,12) -0.2521 estimate D2E/DX2 ! ! D13 D(11,7,8,13) -178.0633 estimate D2E/DX2 ! ! D14 D(8,7,11,6) 0.0394 estimate D2E/DX2 ! ! D15 D(8,7,11,32) -179.5428 estimate D2E/DX2 ! ! D16 D(7,8,12,6) 0.394 estimate D2E/DX2 ! ! D17 D(7,8,12,33) -179.5007 estimate D2E/DX2 ! ! D18 D(13,8,12,6) 177.948 estimate D2E/DX2 ! ! D19 D(13,8,12,33) -1.9467 estimate D2E/DX2 ! ! D20 D(7,8,13,14) 102.2645 estimate D2E/DX2 ! ! D21 D(7,8,13,42) -18.9703 estimate D2E/DX2 ! ! D22 D(7,8,13,43) -137.8631 estimate D2E/DX2 ! ! D23 D(12,8,13,14) -75.0583 estimate D2E/DX2 ! ! D24 D(12,8,13,42) 163.707 estimate D2E/DX2 ! ! D25 D(12,8,13,43) 44.8142 estimate D2E/DX2 ! ! D26 D(24,9,22,1) 0.6214 estimate D2E/DX2 ! ! D27 D(24,9,22,21) -176.7619 estimate D2E/DX2 ! ! D28 D(22,9,24,23) -0.8181 estimate D2E/DX2 ! ! D29 D(22,9,24,25) 179.9133 estimate D2E/DX2 ! ! D30 D(8,13,14,4) 65.4506 estimate D2E/DX2 ! ! D31 D(8,13,14,15) -54.6609 estimate D2E/DX2 ! ! D32 D(8,13,14,21) -172.8967 estimate D2E/DX2 ! ! D33 D(42,13,14,4) -174.7886 estimate D2E/DX2 ! ! D34 D(42,13,14,15) 65.0999 estimate D2E/DX2 ! ! D35 D(42,13,14,21) -53.1359 estimate D2E/DX2 ! ! D36 D(43,13,14,4) -55.4712 estimate D2E/DX2 ! ! D37 D(43,13,14,15) -175.5827 estimate D2E/DX2 ! ! D38 D(43,13,14,21) 66.1815 estimate D2E/DX2 ! ! D39 D(4,14,15,16) -3.916 estimate D2E/DX2 ! ! D40 D(4,14,15,20) 179.8165 estimate D2E/DX2 ! ! D41 D(13,14,15,16) 112.4365 estimate D2E/DX2 ! ! D42 D(13,14,15,20) -63.831 estimate D2E/DX2 ! ! D43 D(21,14,15,16) -125.8004 estimate D2E/DX2 ! ! D44 D(21,14,15,20) 57.9321 estimate D2E/DX2 ! ! D45 D(4,14,21,22) 6.8414 estimate D2E/DX2 ! ! D46 D(4,14,21,36) -172.2005 estimate D2E/DX2 ! ! D47 D(13,14,21,22) -110.8873 estimate D2E/DX2 ! ! D48 D(13,14,21,36) 70.0709 estimate D2E/DX2 ! ! D49 D(15,14,21,22) 128.3707 estimate D2E/DX2 ! ! D50 D(15,14,21,36) -50.6712 estimate D2E/DX2 ! ! D51 D(14,15,16,17) -177.8068 estimate D2E/DX2 ! ! D52 D(14,15,16,34) -2.6743 estimate D2E/DX2 ! ! D53 D(20,15,16,17) -1.4456 estimate D2E/DX2 ! ! D54 D(20,15,16,34) 173.6868 estimate D2E/DX2 ! ! D55 D(14,15,20,3) 3.7551 estimate D2E/DX2 ! ! D56 D(14,15,20,19) -179.0539 estimate D2E/DX2 ! ! D57 D(16,15,20,3) -172.5491 estimate D2E/DX2 ! ! D58 D(16,15,20,19) 4.6419 estimate D2E/DX2 ! ! D59 D(15,16,17,2) -179.745 estimate D2E/DX2 ! ! D60 D(15,16,17,18) -3.8124 estimate D2E/DX2 ! ! D61 D(34,16,17,2) 4.9419 estimate D2E/DX2 ! ! D62 D(34,16,17,18) -179.1255 estimate D2E/DX2 ! ! D63 D(2,17,18,19) -178.4313 estimate D2E/DX2 ! ! D64 D(2,17,18,35) 6.1436 estimate D2E/DX2 ! ! D65 D(16,17,18,19) 5.6813 estimate D2E/DX2 ! ! D66 D(16,17,18,35) -169.7438 estimate D2E/DX2 ! ! D67 D(17,18,19,20) -2.4131 estimate D2E/DX2 ! ! D68 D(35,18,19,20) 172.7971 estimate D2E/DX2 ! ! D69 D(18,19,20,3) 174.3986 estimate D2E/DX2 ! ! D70 D(18,19,20,15) -2.7229 estimate D2E/DX2 ! ! D71 D(14,21,22,1) 4.3812 estimate D2E/DX2 ! ! D72 D(14,21,22,9) -178.5851 estimate D2E/DX2 ! ! D73 D(36,21,22,1) -176.5575 estimate D2E/DX2 ! ! D74 D(36,21,22,9) 0.4762 estimate D2E/DX2 ! ! D75 D(1,23,24,9) 0.6434 estimate D2E/DX2 ! ! D76 D(1,23,24,25) 179.862 estimate D2E/DX2 ! ! D77 D(37,23,24,9) -178.6417 estimate D2E/DX2 ! ! D78 D(37,23,24,25) 0.5769 estimate D2E/DX2 ! ! D79 D(9,24,25,26) -174.6011 estimate D2E/DX2 ! ! D80 D(9,24,25,30) 5.3468 estimate D2E/DX2 ! ! D81 D(23,24,25,26) 6.2163 estimate D2E/DX2 ! ! D82 D(23,24,25,30) -173.8358 estimate D2E/DX2 ! ! D83 D(24,25,26,27) -179.7881 estimate D2E/DX2 ! ! D84 D(24,25,26,38) 0.7514 estimate D2E/DX2 ! ! D85 D(30,25,26,27) 0.2638 estimate D2E/DX2 ! ! D86 D(30,25,26,38) -179.1966 estimate D2E/DX2 ! ! D87 D(24,25,30,29) 179.7972 estimate D2E/DX2 ! ! D88 D(24,25,30,41) -0.1694 estimate D2E/DX2 ! ! D89 D(26,25,30,29) -0.2533 estimate D2E/DX2 ! ! D90 D(26,25,30,41) 179.7801 estimate D2E/DX2 ! ! D91 D(25,26,27,28) -0.0858 estimate D2E/DX2 ! ! D92 D(25,26,27,39) -179.9005 estimate D2E/DX2 ! ! D93 D(38,26,27,28) 179.3844 estimate D2E/DX2 ! ! D94 D(38,26,27,39) -0.4303 estimate D2E/DX2 ! ! D95 D(26,27,28,29) -0.1062 estimate D2E/DX2 ! ! D96 D(26,27,28,31) 179.9936 estimate D2E/DX2 ! ! D97 D(39,27,28,29) 179.7099 estimate D2E/DX2 ! ! D98 D(39,27,28,31) -0.1903 estimate D2E/DX2 ! ! D99 D(27,28,29,30) 0.1164 estimate D2E/DX2 ! ! D100 D(27,28,29,40) -179.9258 estimate D2E/DX2 ! ! D101 D(31,28,29,30) -179.9836 estimate D2E/DX2 ! ! D102 D(31,28,29,40) -0.0258 estimate D2E/DX2 ! ! D103 D(28,29,30,25) 0.0652 estimate D2E/DX2 ! ! D104 D(28,29,30,41) -179.9688 estimate D2E/DX2 ! ! D105 D(40,29,30,25) -179.8923 estimate D2E/DX2 ! ! D106 D(40,29,30,41) 0.0738 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=5.00D-06 GrdErr=5.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 236 maximum allowed number of steps= 258. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189012 5.340162 7.725505 2 9 0 -0.300986 7.420440 1.427433 3 9 0 2.952645 10.184922 4.815335 4 8 0 2.705631 5.933471 5.043881 5 1 0 1.748770 5.774076 5.035791 6 7 0 5.140423 6.089493 1.602109 7 7 0 4.922048 8.147382 2.525275 8 7 0 4.744597 7.184230 3.458126 9 7 0 1.885088 7.709602 8.759786 10 7 0 -0.106376 9.177122 15.951653 11 6 0 5.155724 7.438710 1.436460 12 6 0 4.873950 5.967718 2.885764 13 6 0 4.418212 7.529920 4.816223 14 6 0 2.919122 7.327173 5.142913 15 6 0 2.022237 8.114808 4.121036 16 6 0 1.220537 7.412958 3.214843 17 6 0 0.464467 8.111595 2.283369 18 6 0 0.423965 9.510826 2.279524 19 6 0 1.255780 10.155323 3.157005 20 6 0 2.063543 9.508223 4.043281 21 6 0 2.568592 7.841723 6.480567 22 6 0 2.207987 7.115237 7.606284 23 6 0 1.743652 5.486715 9.359967 24 6 0 1.635284 6.823424 9.741147 25 6 0 1.265700 7.304991 11.081965 26 6 0 1.104505 6.429422 12.164223 27 6 0 0.751762 6.906522 13.416716 28 6 0 0.554110 8.280529 13.610398 29 6 0 0.716953 9.164615 12.534869 30 6 0 1.069599 8.677951 11.286213 31 6 0 0.189894 8.776137 14.901660 32 1 0 5.351607 7.914513 0.484840 33 1 0 4.764473 5.045946 3.439632 34 1 0 1.226536 6.330384 3.162325 35 1 0 -0.303001 10.022414 1.650735 36 1 0 2.574387 8.918107 6.615594 37 1 0 1.571759 4.604825 9.962293 38 1 0 1.262617 5.362490 12.038662 39 1 0 0.630109 6.223218 14.251015 40 1 0 0.564750 10.228484 12.686609 41 1 0 1.198422 9.354222 10.447972 42 1 0 4.691397 8.574155 4.960094 43 1 0 4.995517 6.901821 5.501906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.084727 0.000000 3 F 5.702975 5.450354 0.000000 4 O 2.794641 4.932496 4.264749 0.000000 5 H 2.759829 4.464556 4.577497 0.970080 0.000000 6 N 6.838735 5.604540 5.646568 4.218809 4.836628 7 N 6.510942 5.386445 3.643418 4.019612 4.690945 8 N 5.304915 5.444026 3.749301 2.869913 3.667771 9 N 2.603143 7.656757 4.777612 4.199510 4.199164 10 N 9.362723 14.631363 11.592707 11.722122 11.583537 11 C 7.263427 5.456748 4.879758 4.613262 5.228147 12 C 5.570082 5.569299 5.019907 3.059452 3.798271 13 C 4.269461 5.810913 3.032643 2.352320 3.202674 14 C 3.339320 4.917579 2.876658 1.413432 1.947642 15 C 4.551777 3.624225 2.373411 2.465137 2.527961 16 C 5.057717 2.347322 3.639445 2.782043 2.506156 17 C 6.346002 1.340239 4.111030 4.169828 3.832657 18 C 7.082975 2.370934 3.644031 5.064103 4.828604 19 C 6.702827 3.590895 2.372822 4.846277 4.792515 20 C 5.563025 4.097865 1.358120 3.767271 3.876598 21 C 2.819886 5.826330 2.900185 2.392545 2.652291 22 C 1.779175 6.675799 4.215077 2.865332 2.935477 23 C 1.700379 8.416943 6.647443 4.444501 4.333717 24 C 2.563102 8.557068 6.107269 4.899180 4.822280 25 C 3.997359 9.781504 7.100031 6.357116 6.255660 26 C 4.697325 10.873646 8.457278 7.314974 7.187426 27 C 6.075282 12.046381 9.464436 8.652676 8.515654 28 C 6.778689 12.243185 9.313045 9.139088 9.012958 29 C 6.318495 11.289530 8.101268 8.397025 8.294370 30 C 5.007251 10.032715 6.905728 7.012523 6.925427 31 C 8.203633 13.551150 10.552318 10.563403 10.429661 32 H 8.310025 5.751904 5.446372 5.631214 6.186522 33 H 5.008819 5.945254 5.619996 2.756836 3.488891 34 H 4.767548 2.555660 4.535345 2.426008 2.022889 35 H 8.064518 2.611539 4.543163 6.106125 5.806612 36 H 3.765914 6.117826 2.233569 3.375731 3.614188 37 H 2.434120 9.180343 7.715925 5.219362 5.066449 38 H 4.411579 10.921456 8.848079 7.164864 7.031781 39 H 6.766997 12.912960 10.493871 9.442619 9.293734 40 H 7.151676 11.636308 8.225624 9.024511 8.931891 41 H 4.950331 9.346543 5.957681 6.570952 6.512452 42 H 4.936410 6.223716 2.374612 3.305072 4.062662 43 H 3.906359 6.702480 3.927271 2.528056 3.468492 6 7 8 9 10 6 N 0.000000 7 N 2.266016 0.000000 8 N 2.190873 1.352539 0.000000 9 N 8.028343 6.948662 6.046520 0.000000 10 N 15.587552 14.374040 13.549604 7.605425 0.000000 11 C 1.359434 1.319977 2.078682 8.025057 15.537136 12 C 1.316665 2.209797 1.350641 6.817007 14.346476 13 C 3.595406 2.425604 1.438908 4.690490 12.131899 14 C 4.359280 3.396540 2.488232 3.781170 11.375623 15 C 4.491100 3.310048 2.952401 4.658434 12.067436 16 C 4.440493 3.836153 3.539845 5.592497 12.926690 17 C 5.139803 4.464284 4.534266 6.642570 13.721632 18 C 5.865951 4.706604 5.046782 6.882811 13.686480 19 C 5.834306 4.227580 4.592375 6.145627 12.904083 20 C 5.207132 3.511023 3.596026 5.050971 12.108984 21 C 5.786534 4.612648 3.781857 2.383164 9.931778 22 C 6.760285 5.852188 4.862753 1.337199 8.902406 23 C 8.490333 7.993395 6.835127 2.306826 7.777662 24 C 8.892052 8.038936 7.019570 1.345653 6.866124 25 C 10.313030 9.343203 8.380944 2.437184 5.394565 26 C 11.312048 10.508774 9.466580 3.719995 4.833292 27 C 12.629838 11.728363 10.732817 4.859667 3.509691 28 C 13.039705 11.915392 11.037694 5.062203 2.592604 29 C 12.188056 10.904566 10.125764 4.211040 3.514604 30 C 10.819131 9.585244 8.775862 2.825873 4.837191 31 C 14.443125 13.265124 12.419096 6.460170 1.162347 32 H 2.150253 2.098124 3.121250 8.974044 16.450108 33 H 2.146350 3.237249 2.138456 6.609838 14.047863 34 H 4.220286 4.167028 3.632259 5.802370 13.169946 35 H 6.715735 5.619760 6.066317 7.789444 14.327227 36 H 6.302430 4.778728 4.205442 2.556008 9.716768 37 H 9.210444 8.892884 7.682735 3.344225 7.719745 38 H 11.157399 10.566532 9.437612 4.080127 5.633565 39 H 13.429655 12.633928 11.590471 5.825625 3.487138 40 H 12.685983 11.250322 10.578445 4.848505 3.495180 41 H 10.219937 8.836910 8.132784 2.454844 5.659008 42 H 4.201337 2.482676 2.047103 4.802133 12.008187 43 H 3.986137 3.227561 2.078401 4.576140 11.849199 11 12 13 14 15 11 C 0.000000 12 C 2.084154 0.000000 13 C 3.460497 2.524845 0.000000 14 C 4.330430 3.280883 1.547612 0.000000 15 C 4.181244 3.777322 2.562435 1.571307 0.000000 16 C 4.318449 3.942644 3.578159 2.570993 1.398750 17 C 4.814345 4.939902 4.731363 3.849369 2.409082 18 C 5.233924 5.720446 5.129604 4.380998 2.809716 19 C 5.054683 5.540827 4.432462 3.835227 2.383383 20 C 4.543125 4.666199 3.171055 2.588085 1.396194 21 C 5.683193 4.663601 2.507660 1.475449 2.437307 22 C 6.845474 5.541432 3.583503 2.572708 3.630509 23 C 8.845026 7.207318 5.654517 4.748954 5.867783 24 C 9.041012 7.630037 5.700763 4.800600 5.779537 25 C 10.401247 9.054583 7.017724 6.164952 7.048594 26 C 11.511557 10.025552 8.135407 7.307365 8.268955 27 C 12.775157 11.347896 9.370163 8.563306 9.459584 28 C 13.041790 11.791009 9.634947 8.843103 9.603689 29 C 12.077091 10.982076 8.714875 7.928856 8.578954 30 C 10.735445 9.611763 7.375090 6.556331 7.250132 31 C 14.413875 13.198839 11.006715 10.236275 10.955213 32 H 1.081822 3.127715 4.447473 5.287683 4.934242 33 H 3.145011 1.080934 2.860948 3.392710 4.171580 34 H 4.432326 3.675818 3.789599 2.789474 2.176335 35 H 6.043105 6.690791 6.206665 5.462756 3.892053 36 H 5.972884 5.282463 2.926515 2.195154 2.678242 37 H 9.672928 7.927118 6.568144 5.696753 6.829582 38 H 11.483626 9.858173 8.174299 7.359031 8.416714 39 H 13.644465 12.134430 10.250488 9.455994 10.398683 40 H 12.466986 11.523016 9.169209 8.418315 8.942088 41 H 10.026803 9.064486 6.738822 5.934087 6.499611 42 H 3.731063 3.336118 1.088924 2.174706 2.835389 43 H 4.103872 2.780562 1.094509 2.149701 3.495502 16 17 18 19 20 16 C 0.000000 17 C 1.388301 0.000000 18 C 2.431131 1.399822 0.000000 19 C 2.743201 2.359288 1.370133 0.000000 20 C 2.405640 2.757699 2.408124 1.362609 0.000000 21 C 3.558939 4.702834 5.003408 4.257028 2.995440 22 C 4.510926 5.689114 6.107041 5.472194 4.294443 23 C 6.461162 7.655361 8.250316 7.778860 6.673980 24 C 6.565989 7.658241 8.022795 7.388944 6.313258 25 C 7.867992 8.871746 9.113572 8.421964 7.418481 26 C 9.004011 10.043437 10.376197 9.748600 8.737761 27 C 10.225187 11.202060 11.442329 10.773598 9.815849 28 C 10.452960 11.328643 11.398214 10.643337 9.762958 29 C 9.496567 10.308533 10.265369 9.445431 8.604559 30 C 8.171291 9.040915 9.068129 8.264461 7.357808 31 C 11.811104 12.638761 12.645666 11.873297 11.043138 32 H 4.976968 5.211304 5.481857 5.379358 5.100370 33 H 4.267641 5.406034 6.334115 6.204558 5.250841 34 H 1.083864 2.127446 3.396862 3.825054 3.402253 35 H 3.402479 2.154173 1.088842 2.171707 3.404291 36 H 3.957713 4.885734 4.876180 3.902725 2.688121 37 H 7.316902 8.514071 9.187558 8.787481 7.701939 38 H 9.059027 10.166630 10.637331 10.092330 9.041831 39 H 11.115808 12.116846 12.416419 11.786856 10.818679 40 H 9.903110 10.616905 10.432750 9.554906 8.801834 41 H 7.489135 8.291173 8.206574 7.335070 6.464690 42 H 4.054769 5.024515 5.125796 4.189831 2.935753 43 H 4.443241 5.687965 6.171689 5.483564 4.185378 21 22 23 24 25 21 C 0.000000 22 C 1.387464 0.000000 23 C 3.810188 2.437846 0.000000 24 C 3.541099 2.229525 1.394214 0.000000 25 C 4.812325 3.606143 2.549479 1.471833 0.000000 26 C 6.036728 4.739496 3.026724 2.511625 1.401388 27 C 7.230881 5.993770 4.410999 3.781180 2.423628 28 C 7.421939 6.335819 5.223655 4.273546 2.801965 29 C 6.467858 5.542029 4.965991 3.758908 2.422861 30 C 5.102988 4.156907 3.787975 2.479213 1.401853 31 C 8.800349 7.749439 6.629089 5.703782 4.232222 32 H 6.610538 7.825353 9.883290 10.033980 11.373883 33 H 4.678199 5.308350 6.661081 7.256745 8.703445 34 H 3.885356 4.618226 6.276142 6.609922 7.979479 35 H 6.027332 7.086981 9.175708 8.913207 9.939482 36 H 1.084836 2.089511 4.471706 3.877975 4.925777 37 H 4.857324 3.501105 1.081699 2.230498 2.939087 38 H 6.224515 4.859200 2.724378 2.748051 2.165315 39 H 8.170504 6.887514 5.069987 4.659349 3.408385 40 H 6.944564 6.180796 5.911068 4.627767 3.407789 41 H 4.461538 3.755991 4.054459 2.663717 2.146118 42 H 2.711936 3.911277 6.130283 5.938296 7.129059 43 H 2.780496 3.499182 5.240399 5.410035 6.723923 26 27 28 29 30 26 C 0.000000 27 C 1.385926 0.000000 28 C 2.412665 1.401597 0.000000 29 C 2.787267 2.424428 1.401745 0.000000 30 C 2.414126 2.788911 2.413609 1.385764 0.000000 31 C 3.719831 2.452797 1.430258 2.455688 3.722228 32 H 12.516044 13.762559 13.979636 12.970966 11.644230 33 H 9.561792 10.913560 11.473193 10.773541 9.402786 34 H 9.003270 10.281531 10.649763 9.804954 8.457734 35 H 11.199290 12.217185 12.116202 10.965423 9.825174 36 H 6.256308 7.322820 7.308578 6.208755 4.912916 37 H 2.897581 4.231222 5.277791 5.304764 4.312225 38 H 1.085868 2.131676 3.389290 3.872999 3.405248 39 H 2.149947 1.085246 2.156083 3.406540 3.874134 40 H 3.872608 3.406385 2.155929 1.085361 2.149450 41 H 3.392461 3.873523 3.401308 2.150094 1.084705 42 H 8.328574 9.477140 9.593285 8.574501 7.290266 43 H 7.729787 8.980740 9.347437 8.537501 7.212883 31 32 33 34 35 31 C 0.000000 32 H 15.337222 0.000000 33 H 12.892602 4.159832 0.000000 34 H 12.036126 5.166682 3.774080 0.000000 35 H 13.318527 6.146312 7.324253 4.272642 0.000000 36 H 8.623506 6.804873 5.465971 4.520849 5.843687 37 H 6.611107 10.726761 7.275515 7.023980 10.096880 38 H 4.582628 12.518924 9.290130 8.929025 11.492392 39 H 2.671053 14.651300 11.634644 11.105236 13.193621 40 H 2.675122 13.309832 11.401884 10.312378 11.071855 41 H 4.602896 10.889706 8.966314 7.888285 8.949421 42 H 10.915084 4.571532 3.842578 4.502415 6.163872 43 H 10.722054 5.130623 2.783995 4.472739 7.255612 36 37 38 39 40 36 H 0.000000 37 H 5.550681 0.000000 38 H 6.616103 2.231800 0.000000 39 H 8.327202 4.679641 2.456710 0.000000 40 H 6.527860 6.329416 4.958301 4.300441 0.000000 41 H 4.095192 4.788741 4.297481 4.958760 2.485432 42 H 2.709375 7.107019 8.495731 10.408755 8.914317 43 H 3.341793 6.073991 7.683311 9.801234 9.072946 41 42 43 41 H 0.000000 42 H 6.551808 0.000000 43 H 6.700431 1.784026 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3171642 0.0581845 0.0550797 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2800.9699244589 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 3731 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= 37382700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 965. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 3226 1062. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 965. Iteration 1 A^-1*A deviation from orthogonality is 3.04D-15 for 945 574. EnCoef did 2 forward-backward iterations Error on total polarization charges = 0.00859 SCF Done: E(RAPF) = -1753.54064607 A.U. after 19 cycles NFock= 19 Conv=0.86D-08 -V/T= 2.0072 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.03839 -24.76051 -24.76023 -19.23741 -14.46807 Alpha occ. eigenvalues -- -14.40538 -14.39905 -14.38295 -14.36725 -10.32715 Alpha occ. eigenvalues -- -10.31443 -10.30435 -10.29839 -10.29205 -10.28795 Alpha occ. eigenvalues -- -10.28057 -10.27659 -10.27578 -10.27343 -10.26762 Alpha occ. eigenvalues -- -10.26062 -10.25942 -10.25710 -10.25029 -10.24912 Alpha occ. eigenvalues -- -10.24617 -10.24084 -10.23186 -10.22638 -10.20891 Alpha occ. eigenvalues -- -8.05353 -5.99987 -5.99617 -5.99393 -1.24914 Alpha occ. eigenvalues -- -1.24411 -1.11151 -1.09477 -1.02084 -0.93822 Alpha occ. eigenvalues -- -0.93467 -0.90852 -0.89407 -0.87124 -0.85500 Alpha occ. eigenvalues -- -0.85260 -0.82689 -0.79396 -0.79255 -0.76894 Alpha occ. eigenvalues -- -0.76218 -0.73787 -0.68936 -0.67733 -0.65131 Alpha occ. eigenvalues -- -0.65027 -0.63529 -0.62909 -0.61845 -0.60937 Alpha occ. eigenvalues -- -0.59306 -0.58319 -0.56755 -0.55993 -0.55266 Alpha occ. eigenvalues -- -0.54216 -0.53237 -0.51841 -0.51408 -0.50678 Alpha occ. eigenvalues -- -0.49250 -0.48445 -0.48116 -0.47444 -0.47217 Alpha occ. eigenvalues -- -0.46484 -0.45817 -0.45510 -0.44900 -0.44803 Alpha occ. eigenvalues -- -0.44048 -0.43746 -0.43067 -0.42699 -0.42378 Alpha occ. eigenvalues -- -0.41920 -0.40049 -0.39859 -0.38836 -0.38359 Alpha occ. eigenvalues -- -0.38136 -0.37733 -0.37410 -0.36261 -0.35177 Alpha occ. eigenvalues -- -0.34538 -0.33454 -0.33124 -0.32462 -0.31705 Alpha occ. eigenvalues -- -0.30569 -0.29496 -0.29005 -0.28031 -0.27150 Alpha occ. eigenvalues -- -0.26654 -0.24706 -0.19416 Alpha virt. eigenvalues -- -0.15770 -0.07681 -0.02885 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0.57228 0.57563 0.57691 Alpha virt. eigenvalues -- 0.58543 0.58870 0.59199 0.59620 0.59877 Alpha virt. eigenvalues -- 0.60278 0.61229 0.61794 0.62265 0.62481 Alpha virt. eigenvalues -- 0.63784 0.64268 0.64950 0.65413 0.65715 Alpha virt. eigenvalues -- 0.66129 0.66559 0.66679 0.67239 0.68158 Alpha virt. eigenvalues -- 0.70232 0.70432 0.70629 0.71409 0.72200 Alpha virt. eigenvalues -- 0.72324 0.72937 0.73802 0.74679 0.75709 Alpha virt. eigenvalues -- 0.75981 0.77018 0.77309 0.77686 0.78413 Alpha virt. eigenvalues -- 0.78627 0.79043 0.79656 0.80044 0.80544 Alpha virt. eigenvalues -- 0.82023 0.82339 0.82677 0.83240 0.83360 Alpha virt. eigenvalues -- 0.84100 0.84534 0.85791 0.85937 0.86509 Alpha virt. eigenvalues -- 0.86843 0.87615 0.87947 0.88491 0.88876 Alpha virt. eigenvalues -- 0.89711 0.90148 0.90630 0.91263 0.92339 Alpha virt. eigenvalues -- 0.92800 0.93907 0.94271 0.95001 0.96162 Alpha virt. eigenvalues -- 0.96811 0.97895 0.98800 0.99345 1.00598 Alpha virt. eigenvalues -- 1.01311 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0.000000 -0.000000 -0.000000 -0.000712 0.000065 -0.000000 3 F 0.000000 0.000000 0.000000 -0.000013 -0.000007 0.017456 4 O 0.000000 0.000000 0.004199 0.008198 -0.000000 0.002699 5 H 0.000000 0.000000 -0.000150 0.000384 -0.000000 -0.000029 6 N 0.000000 -0.041514 -0.030082 0.000012 0.000000 -0.000000 7 N 0.000000 -0.048124 0.002976 -0.000047 -0.000000 -0.000007 8 N 0.000000 0.005434 -0.041589 0.000146 -0.000000 0.000024 9 N -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000938 10 N 0.886378 0.000000 0.000000 0.000000 0.000000 -0.000000 11 C 0.000000 0.404315 0.005649 -0.000010 0.000000 -0.000000 12 C 0.000000 0.006081 0.391201 0.000688 -0.000000 -0.000005 13 C 0.000000 -0.000133 0.002039 -0.000736 0.000001 -0.001295 14 C 0.000000 0.000003 -0.000261 -0.009147 0.000012 -0.024058 15 C -0.000000 0.000003 0.000093 -0.042802 0.000509 -0.009051 16 C 0.000000 0.000005 0.000045 0.359709 0.005063 -0.000223 17 C 0.000000 0.000001 0.000000 -0.017181 -0.043281 0.000009 18 C -0.000000 0.000000 0.000000 0.006031 0.367419 -0.000015 19 C -0.000000 0.000000 0.000000 0.000087 -0.031160 0.000190 20 C 0.000000 -0.000000 -0.000004 0.003361 0.002742 0.000022 21 C -0.000000 -0.000000 0.000036 0.000595 0.000003 0.350220 22 C 0.000000 -0.000000 -0.000000 -0.000014 -0.000000 -0.027166 23 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000049 24 C -0.000001 0.000000 0.000000 -0.000000 0.000000 0.000425 25 C 0.001084 0.000000 -0.000000 -0.000000 0.000000 -0.000013 26 C 0.005116 0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.041217 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.244681 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.041260 -0.000000 -0.000000 -0.000000 0.000000 0.000000 30 C 0.004701 -0.000000 -0.000000 0.000000 -0.000000 -0.000006 31 C 4.667690 0.000000 0.000000 -0.000000 0.000000 0.000000 32 H 0.000000 0.510004 -0.000107 0.000000 0.000000 -0.000000 33 H 0.000000 -0.000107 0.477823 0.000067 0.000000 -0.000001 34 H -0.000000 0.000000 0.000067 0.531084 -0.000130 -0.000026 35 H 0.000000 0.000000 0.000000 -0.000130 0.540594 0.000000 36 H 0.000000 -0.000000 -0.000001 -0.000026 0.000000 0.474730 37 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 38 H -0.000198 0.000000 0.000000 0.000000 -0.000000 0.000000 39 H -0.005257 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.005435 0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000173 -0.000000 -0.000000 0.000000 -0.000000 0.000081 42 H 0.000000 -0.000021 -0.000091 -0.000001 -0.000000 0.000479 43 H 0.000000 0.000005 0.001011 -0.000008 -0.000000 0.000115 37 38 39 40 41 42 1 S -0.026923 -0.000000 -0.000000 -0.000000 0.000094 -0.000022 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 0.012094 4 O -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.002872 5 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000201 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000174 7 N 0.000000 0.000000 0.000000 0.000000 -0.000000 0.004653 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.029314 9 N 0.003824 0.000017 0.000001 -0.000003 0.016023 0.000002 10 N 0.000000 -0.000000 0.000537 0.000510 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000060 12 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.003851 13 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.374026 14 C -0.000001 -0.000000 -0.000000 -0.000000 0.000000 -0.029409 15 C -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.006053 16 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000059 17 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000011 18 C -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000009 19 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000087 20 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.001206 21 C -0.000077 0.000000 0.000000 -0.000000 -0.000037 -0.000744 22 C 0.002458 -0.000002 -0.000000 0.000000 -0.000316 0.000148 23 C 0.360909 0.004344 0.000005 0.000001 0.000581 0.000000 24 C -0.006534 -0.010244 -0.000164 -0.000158 -0.011387 0.000000 25 C -0.004672 -0.035156 0.002577 0.002754 -0.038785 0.000000 26 C 0.002314 0.373386 -0.027502 0.000478 0.004365 0.000000 27 C 0.000071 -0.030184 0.379683 0.003876 0.000436 -0.000000 28 C 0.000001 0.003305 -0.038288 -0.039310 0.003367 0.000000 29 C 0.000001 0.000505 0.003794 0.380383 -0.032323 0.000000 30 C -0.000172 0.004327 0.000540 -0.027586 0.377391 -0.000000 31 C 0.000000 -0.000198 -0.005257 -0.005435 -0.000173 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000021 33 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000091 34 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000001 35 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000081 0.000479 37 H 0.444706 0.002425 -0.000002 0.000000 -0.000008 0.000000 38 H 0.002425 0.531079 -0.004145 0.000014 -0.000130 0.000000 39 H -0.000002 -0.004145 0.511974 -0.000130 0.000014 0.000000 40 H 0.000000 0.000014 -0.000130 0.512500 -0.003999 0.000000 41 H -0.000008 -0.000130 0.000014 -0.003999 0.510698 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.487842 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.017224 43 1 S 0.000987 2 F -0.000000 3 F 0.000126 4 O -0.001427 5 H -0.000286 6 N 0.000111 7 N 0.002533 8 N -0.036627 9 N -0.000024 10 N 0.000000 11 C -0.000215 12 C -0.000886 13 C 0.386656 14 C -0.040588 15 C 0.005819 16 C 0.000010 17 C -0.000000 18 C 0.000000 19 C -0.000001 20 C 0.000015 21 C -0.002487 22 C 0.001068 23 C -0.000002 24 C -0.000001 25 C 0.000000 26 C 0.000000 27 C -0.000000 28 C -0.000000 29 C -0.000000 30 C 0.000000 31 C 0.000000 32 H 0.000005 33 H 0.001011 34 H -0.000008 35 H -0.000000 36 H 0.000115 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.017224 43 H 0.507494 Mulliken charges: 1 1 S 0.399313 2 F -0.296315 3 F -0.304375 4 O -0.564337 5 H 0.353821 6 N -0.509882 7 N -0.283243 8 N -0.299259 9 N -0.501925 10 N -0.523034 11 C 0.188542 12 C 0.283168 13 C -0.073025 14 C 0.149637 15 C -0.015223 16 C -0.230742 17 C 0.349500 18 C -0.222615 19 C -0.161207 20 C 0.314003 21 C -0.084034 22 C 0.051056 23 C -0.362569 24 C 0.291237 25 C 0.053783 26 C -0.152851 27 C -0.115345 28 C 0.048370 29 C -0.109760 30 C -0.135282 31 C 0.283891 32 H 0.164049 33 H 0.187113 34 H 0.160527 35 H 0.158172 36 H 0.210112 37 H 0.221680 38 H 0.160657 39 H 0.176363 40 H 0.176104 41 H 0.174108 42 H 0.195995 43 H 0.193825 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.399313 2 F -0.296315 3 F -0.304375 4 O -0.210517 6 N -0.509882 7 N -0.283243 8 N -0.299259 9 N -0.501925 10 N -0.523034 11 C 0.352590 12 C 0.470280 13 C 0.316795 14 C 0.149637 15 C -0.015223 16 C -0.070215 17 C 0.349500 18 C -0.064443 19 C -0.161207 20 C 0.314003 21 C 0.126078 22 C 0.051056 23 C -0.140888 24 C 0.291237 25 C 0.053783 26 C 0.007806 27 C 0.061018 28 C 0.048370 29 C 0.066343 30 C 0.038826 31 C 0.283891 Electronic spatial extent (au): = 101936.7651 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1175 Y= -8.1872 Z= 4.7524 Tot= 9.4673 Quadrupole moment (field-independent basis, Debye-Ang): XX= -183.1708 YY= -296.7091 ZZ= -198.0584 XY= -8.6936 XZ= 34.7473 YZ= -42.3902 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 42.8087 YY= -70.7297 ZZ= 27.9210 XY= -8.6936 XZ= 34.7473 YZ= -42.3902 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1153.2050 YYY= -5409.2033 ZZZ= -5286.5626 XYY= -520.5867 XXY= -1395.6157 XXZ= -1162.2413 XZZ= 30.2276 YZZ= -2386.2896 YYZ= -2037.7652 XYZ= 178.7037 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7806.2488 YYYY= -78114.4399 ZZZZ= -111033.6056 XXXY= -8336.5141 XXXZ= -5451.5751 YYYX= -10054.0595 YYYZ= -37527.4808 ZZZX= -1262.2431 ZZZY= -52266.1695 XXYY= -12341.3187 XXZZ= -12539.1167 YYZZ= -35949.5494 XXYZ= -9066.0040 YYXZ= -1011.0631 ZZXY= -185.9048 N-N= 2.800969924459D+03 E-N=-9.706947237241D+03 KE= 1.741024101944D+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 -0.001192161 0.001426566 0.003813170 2 9 -0.001420463 -0.002215118 -0.002335882 3 9 0.002466054 0.002148334 0.002185189 4 8 -0.002890456 0.001736002 -0.000069235 5 1 0.002907409 -0.000704591 -0.000296390 6 7 0.000291388 0.001258477 -0.001961780 7 7 0.000018088 -0.001660342 -0.000206804 8 7 -0.000389617 -0.001814791 -0.001465536 9 7 -0.000400437 0.000320460 0.001882040 10 7 -0.000214206 0.000323113 0.000764047 11 6 0.000757366 0.001458596 -0.003056206 12 6 -0.001140798 0.000254729 0.004909037 13 6 0.000861201 0.000602614 0.003305206 14 6 -0.001412617 -0.003985649 -0.001080795 15 6 0.001965683 0.000596812 0.002032560 16 6 0.000534643 -0.001232440 -0.001342161 17 6 0.000828982 0.002802814 0.002633628 18 6 -0.001000882 -0.004800186 -0.000093281 19 6 0.002387409 0.010672019 0.001889997 20 6 -0.005299324 -0.006966534 -0.005138937 21 6 0.000099897 0.000222816 0.001327746 22 6 0.000375768 -0.002638462 -0.001590719 23 6 0.001501352 -0.002792289 -0.004559963 24 6 0.000035947 0.004199918 -0.000653015 25 6 -0.000274493 0.000308579 0.000612762 26 6 0.000332339 -0.001715984 -0.000323703 27 6 -0.000240924 -0.000707332 0.001385584 28 6 0.000312270 -0.000590370 -0.001027000 29 6 -0.000235454 0.001998063 0.000136667 30 6 0.000023728 0.000369250 -0.000198983 31 6 0.000353958 -0.000432911 -0.001289477 32 1 0.000033866 0.000046194 0.000016073 33 1 0.000098471 0.000572505 0.000224168 34 1 -0.000358024 0.000215165 0.000855863 35 1 0.000165905 -0.000016130 -0.000375647 36 1 0.000313893 0.000128849 -0.000056839 37 1 0.000241788 -0.000027786 -0.000356632 38 1 -0.000244284 0.000608827 0.000383096 39 1 0.000162531 -0.000103030 -0.000682253 40 1 0.000154430 -0.000324692 -0.000468583 41 1 -0.000237433 0.000222971 0.000668490 42 1 0.000037457 -0.000475570 0.000293180 43 1 -0.000310251 0.000710536 -0.000688683 ------------------------------------------------------------------- Cartesian Forces: Max 0.010672019 RMS 0.001989084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006419894 RMS 0.001057591 Search for a local minimum. Step number 1 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.01091 0.01139 0.01177 Eigenvalues --- 0.01356 0.01514 0.01527 0.01545 0.01688 Eigenvalues --- 0.01688 0.01706 0.01783 0.01821 0.01943 Eigenvalues --- 0.02030 0.02067 0.02067 0.02129 0.02133 Eigenvalues --- 0.02137 0.02159 0.02172 0.02172 0.02191 Eigenvalues --- 0.02203 0.02204 0.02206 0.02242 0.02255 Eigenvalues --- 0.02263 0.02310 0.02310 0.02449 0.02463 Eigenvalues --- 0.02509 0.02543 0.04288 0.05506 0.05732 Eigenvalues --- 0.06769 0.07668 0.09483 0.12855 0.15945 Eigenvalues --- 0.15961 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16931 0.17756 0.22000 0.22000 0.22065 Eigenvalues --- 0.22967 0.23133 0.23323 0.23479 0.23661 Eigenvalues --- 0.23973 0.24000 0.24933 0.24946 0.24978 Eigenvalues --- 0.24978 0.24981 0.24987 0.24994 0.24998 Eigenvalues --- 0.25000 0.25000 0.25916 0.27535 0.27855 Eigenvalues --- 0.34297 0.34937 0.34947 0.34948 0.35096 Eigenvalues --- 0.35295 0.35354 0.35368 0.35416 0.35432 Eigenvalues --- 0.35522 0.35532 0.35775 0.35790 0.35882 Eigenvalues --- 0.39736 0.40952 0.41606 0.42318 0.42461 Eigenvalues --- 0.43465 0.43919 0.44529 0.45336 0.45362 Eigenvalues --- 0.45944 0.46602 0.46698 0.46784 0.47763 Eigenvalues --- 0.48049 0.49850 0.51582 0.51584 0.53329 Eigenvalues --- 0.53361 0.53829 0.53928 0.55893 0.57151 Eigenvalues --- 0.58472 0.62011 1.26270 RFO step: Lambda=-9.83044034D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03542763 RMS(Int)= 0.00054845 Iteration 2 RMS(Cart)= 0.00086223 RMS(Int)= 0.00001360 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00001360 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36215 -0.00144 0.00000 -0.00521 -0.00521 3.35695 R2 3.21325 -0.00428 0.00000 -0.01203 -0.01203 3.20122 R3 2.53268 0.00344 0.00000 0.00602 0.00602 2.53870 R4 2.56648 0.00393 0.00000 0.00735 0.00735 2.57383 R5 1.83319 -0.00275 0.00000 -0.00514 -0.00514 1.82804 R6 2.67100 -0.00099 0.00000 -0.00228 -0.00228 2.66872 R7 2.56896 0.00019 0.00000 0.00069 0.00070 2.56965 R8 2.48814 0.00377 0.00000 0.00611 0.00611 2.49425 R9 2.55593 0.00106 0.00000 0.00163 0.00163 2.55756 R10 2.49439 0.00041 0.00000 0.00072 0.00073 2.49512 R11 2.55234 -0.00255 0.00000 -0.00486 -0.00487 2.54748 R12 2.71914 0.00135 0.00000 0.00339 0.00339 2.72253 R13 2.52694 0.00106 0.00000 0.00190 0.00191 2.52885 R14 2.54292 -0.00206 0.00000 -0.00360 -0.00360 2.53932 R15 2.19652 0.00086 0.00000 0.00068 0.00068 2.19719 R16 2.04435 0.00001 0.00000 0.00003 0.00003 2.04438 R17 2.04267 -0.00038 0.00000 -0.00106 -0.00106 2.04161 R18 2.92456 0.00009 0.00000 0.00031 0.00031 2.92488 R19 2.05777 -0.00041 0.00000 -0.00117 -0.00117 2.05660 R20 2.06832 -0.00100 0.00000 -0.00291 -0.00291 2.06541 R21 2.96934 0.00024 0.00000 0.00094 0.00094 2.97028 R22 2.78820 -0.00014 0.00000 -0.00039 -0.00039 2.78781 R23 2.64325 -0.00059 0.00000 -0.00151 -0.00153 2.64173 R24 2.63842 0.00058 0.00000 0.00131 0.00131 2.63973 R25 2.62351 -0.00021 0.00000 -0.00072 -0.00073 2.62278 R26 2.04821 -0.00026 0.00000 -0.00073 -0.00073 2.04748 R27 2.64528 0.00050 0.00000 0.00104 0.00105 2.64633 R28 2.58918 0.00423 0.00000 0.00851 0.00852 2.59770 R29 2.05761 0.00010 0.00000 0.00028 0.00028 2.05789 R30 2.57496 0.00160 0.00000 0.00329 0.00330 2.57826 R31 2.62193 -0.00157 0.00000 -0.00329 -0.00329 2.61864 R32 2.05004 0.00012 0.00000 0.00034 0.00034 2.05039 R33 2.63468 0.00296 0.00000 0.00633 0.00633 2.64101 R34 2.04412 -0.00021 0.00000 -0.00060 -0.00060 2.04352 R35 2.78136 -0.00002 0.00000 -0.00006 -0.00006 2.78130 R36 2.64824 0.00049 0.00000 0.00107 0.00107 2.64931 R37 2.64912 0.00078 0.00000 0.00169 0.00169 2.65081 R38 2.61902 -0.00038 0.00000 -0.00077 -0.00077 2.61825 R39 2.05199 -0.00068 0.00000 -0.00192 -0.00192 2.05008 R40 2.64863 0.00054 0.00000 0.00121 0.00121 2.64984 R41 2.05082 -0.00048 0.00000 -0.00135 -0.00135 2.04947 R42 2.64891 0.00049 0.00000 0.00108 0.00109 2.65000 R43 2.70280 -0.00055 0.00000 -0.00133 -0.00133 2.70146 R44 2.61872 -0.00070 0.00000 -0.00147 -0.00147 2.61724 R45 2.05103 -0.00040 0.00000 -0.00114 -0.00114 2.04989 R46 2.04980 -0.00041 0.00000 -0.00114 -0.00114 2.04866 A1 1.55201 0.00000 0.00000 -0.00049 -0.00051 1.55150 A2 1.88766 0.00219 0.00000 0.01358 0.01358 1.90124 A3 1.78530 0.00097 0.00000 0.00558 0.00558 1.79088 A4 1.78219 0.00188 0.00000 0.00702 0.00703 1.78922 A5 1.91404 -0.00013 0.00000 -0.00133 -0.00133 1.91272 A6 2.10557 0.00126 0.00000 0.00549 0.00549 2.11106 A7 2.26280 -0.00113 0.00000 -0.00407 -0.00407 2.25873 A8 1.96190 -0.00121 0.00000 -0.00443 -0.00443 1.95747 A9 2.01567 -0.00220 0.00000 -0.00895 -0.00894 2.00673 A10 2.14806 0.00114 0.00000 0.00475 0.00475 2.15282 A11 2.11943 0.00105 0.00000 0.00420 0.00420 2.12363 A12 1.92754 -0.00053 0.00000 -0.00233 -0.00233 1.92521 A13 2.21295 0.00074 0.00000 0.00414 0.00414 2.21708 A14 2.14270 -0.00022 0.00000 -0.00181 -0.00180 2.14089 A15 1.96869 -0.00136 0.00000 -0.00608 -0.00608 1.96262 A16 1.87358 0.00062 0.00000 0.00417 0.00418 1.87776 A17 1.91111 0.00021 0.00000 -0.00071 -0.00071 1.91039 A18 1.91851 0.00032 0.00000 0.00197 0.00198 1.92049 A19 1.87915 0.00055 0.00000 0.00228 0.00227 1.88143 A20 1.91263 -0.00034 0.00000 -0.00166 -0.00166 1.91097 A21 1.83454 -0.00003 0.00000 0.00096 0.00099 1.83553 A22 1.94173 0.00011 0.00000 0.00564 0.00564 1.94736 A23 1.95143 0.00086 0.00000 0.00881 0.00881 1.96024 A24 1.92831 0.00025 0.00000 -0.00198 -0.00202 1.92629 A25 1.95608 -0.00112 0.00000 -0.01100 -0.01101 1.94506 A26 1.85374 -0.00007 0.00000 -0.00239 -0.00245 1.85129 A27 2.09089 -0.00042 0.00000 -0.00134 -0.00134 2.08955 A28 2.11717 0.00097 0.00000 0.00420 0.00420 2.12137 A29 2.07333 -0.00055 0.00000 -0.00280 -0.00281 2.07052 A30 2.08784 -0.00078 0.00000 -0.00470 -0.00475 2.08309 A31 2.12868 -0.00002 0.00000 0.00029 0.00025 2.12893 A32 2.06364 0.00083 0.00000 0.00563 0.00560 2.06924 A33 2.07147 -0.00111 0.00000 -0.00368 -0.00371 2.06776 A34 2.09116 0.00015 0.00000 0.00133 0.00130 2.09246 A35 2.11837 0.00098 0.00000 0.00330 0.00327 2.12164 A36 2.03853 0.00232 0.00000 0.01084 0.01084 2.04937 A37 2.08352 -0.00124 0.00000 -0.00543 -0.00549 2.07803 A38 2.15815 -0.00105 0.00000 -0.00424 -0.00430 2.15386 A39 2.15683 -0.00642 0.00000 -0.02462 -0.02456 2.13228 A40 2.07714 -0.00195 0.00000 -0.00793 -0.00794 2.06920 A41 2.11906 -0.00250 0.00000 -0.01012 -0.01014 2.10893 A42 2.08591 0.00447 0.00000 0.01817 0.01819 2.10411 A43 2.23282 0.00033 0.00000 0.00154 0.00152 2.23434 A44 2.04609 -0.00033 0.00000 -0.00170 -0.00171 2.04437 A45 2.00416 -0.00000 0.00000 0.00031 0.00029 2.00446 A46 1.96393 0.00095 0.00000 0.00377 0.00376 1.96769 A47 2.18896 0.00024 0.00000 0.00083 0.00082 2.18978 A48 2.12930 -0.00120 0.00000 -0.00495 -0.00496 2.12434 A49 1.94528 0.00055 0.00000 0.00224 0.00222 1.94750 A50 2.10203 -0.00063 0.00000 -0.00336 -0.00335 2.09868 A51 2.23580 0.00008 0.00000 0.00107 0.00107 2.23688 A52 2.00157 -0.00029 0.00000 -0.00104 -0.00105 2.00052 A53 2.08922 0.00088 0.00000 0.00346 0.00346 2.09268 A54 2.19232 -0.00058 0.00000 -0.00237 -0.00237 2.18995 A55 2.12703 -0.00109 0.00000 -0.00443 -0.00443 2.12260 A56 2.08094 0.00030 0.00000 0.00114 0.00114 2.08208 A57 2.07522 0.00079 0.00000 0.00330 0.00329 2.07851 A58 2.10845 -0.00052 0.00000 -0.00213 -0.00213 2.10631 A59 2.10348 0.00060 0.00000 0.00320 0.00320 2.10668 A60 2.07123 -0.00008 0.00000 -0.00106 -0.00106 2.07017 A61 2.09237 -0.00056 0.00000 -0.00226 -0.00226 2.09011 A62 2.10196 -0.00026 0.00000 -0.00220 -0.00220 2.09976 A63 2.08886 0.00081 0.00000 0.00446 0.00446 2.09332 A64 2.08964 0.00128 0.00000 0.00529 0.00529 2.09493 A65 2.09481 -0.00049 0.00000 -0.00204 -0.00204 2.09278 A66 2.09873 -0.00079 0.00000 -0.00325 -0.00325 2.09548 A67 2.09374 -0.00089 0.00000 -0.00387 -0.00387 2.08987 A68 2.08823 0.00089 0.00000 0.00467 0.00467 2.09291 A69 2.10121 0.00000 0.00000 -0.00080 -0.00080 2.10041 A70 2.10695 -0.00010 0.00000 -0.00032 -0.00032 2.10663 A71 2.07305 0.00069 0.00000 0.00411 0.00411 2.07716 A72 2.10319 -0.00059 0.00000 -0.00380 -0.00380 2.09939 A73 3.13997 0.00007 0.00000 0.00372 0.00372 3.14369 A74 3.14125 0.00001 0.00000 0.00035 0.00035 3.14160 D1 -0.00381 -0.00011 0.00000 -0.00757 -0.00757 -0.01138 D2 3.09026 -0.00029 0.00000 -0.01580 -0.01583 3.07443 D3 -0.00398 0.00015 0.00000 0.00961 0.00960 0.00562 D4 3.12623 0.00010 0.00000 0.00517 0.00516 3.13139 D5 -2.91536 -0.00027 0.00000 0.00548 0.00548 -2.90987 D6 -0.82793 0.00007 0.00000 0.00669 0.00667 -0.82126 D7 1.24156 0.00062 0.00000 0.01326 0.01328 1.25484 D8 0.00326 -0.00007 0.00000 -0.00236 -0.00235 0.00091 D9 3.13743 -0.00004 0.00000 -0.00148 -0.00148 3.13595 D10 -0.00592 0.00004 0.00000 0.00148 0.00149 -0.00443 D11 3.13374 0.00013 0.00000 0.00483 0.00484 3.13859 D12 -0.00440 -0.00004 0.00000 -0.00108 -0.00109 -0.00549 D13 -3.10779 -0.00004 0.00000 -0.00334 -0.00335 -3.11114 D14 0.00069 0.00006 0.00000 0.00216 0.00215 0.00284 D15 -3.13361 0.00003 0.00000 0.00130 0.00130 -3.13232 D16 0.00688 -0.00001 0.00000 -0.00032 -0.00032 0.00655 D17 -3.13288 -0.00010 0.00000 -0.00352 -0.00351 -3.13639 D18 3.10578 0.00007 0.00000 0.00248 0.00247 3.10825 D19 -0.03398 -0.00002 0.00000 -0.00072 -0.00072 -0.03469 D20 1.78485 0.00002 0.00000 0.00140 0.00140 1.78625 D21 -0.33109 0.00004 0.00000 -0.00013 -0.00013 -0.33123 D22 -2.40616 -0.00002 0.00000 -0.00016 -0.00015 -2.40632 D23 -1.31001 -0.00003 0.00000 -0.00149 -0.00150 -1.31151 D24 2.85723 -0.00001 0.00000 -0.00303 -0.00303 2.85420 D25 0.78216 -0.00007 0.00000 -0.00305 -0.00305 0.77911 D26 0.01084 0.00003 0.00000 0.00326 0.00324 0.01409 D27 -3.08508 0.00017 0.00000 0.01100 0.01098 -3.07410 D28 -0.01428 0.00010 0.00000 0.00437 0.00436 -0.00992 D29 3.14008 0.00004 0.00000 0.00016 0.00014 3.14022 D30 1.14233 -0.00017 0.00000 -0.00598 -0.00599 1.13634 D31 -0.95401 -0.00042 0.00000 -0.01222 -0.01221 -0.96622 D32 -3.01762 0.00022 0.00000 -0.00086 -0.00087 -3.01848 D33 -3.05064 -0.00005 0.00000 -0.00332 -0.00333 -3.05397 D34 1.13621 -0.00031 0.00000 -0.00957 -0.00956 1.12665 D35 -0.92740 0.00034 0.00000 0.00180 0.00179 -0.92561 D36 -0.96816 0.00004 0.00000 -0.00285 -0.00285 -0.97101 D37 -3.06450 -0.00021 0.00000 -0.00909 -0.00908 -3.07358 D38 1.15508 0.00043 0.00000 0.00227 0.00226 1.15735 D39 -0.06835 0.00050 0.00000 0.06515 0.06515 -0.00320 D40 3.13839 0.00049 0.00000 0.06426 0.06425 -3.08055 D41 1.96239 0.00069 0.00000 0.06855 0.06855 2.03094 D42 -1.11406 0.00068 0.00000 0.06765 0.06766 -1.04641 D43 -2.19563 -0.00057 0.00000 0.05261 0.05261 -2.14302 D44 1.01111 -0.00058 0.00000 0.05172 0.05171 1.06282 D45 0.11940 -0.00014 0.00000 0.00505 0.00504 0.12444 D46 -3.00547 -0.00033 0.00000 -0.00662 -0.00664 -3.01210 D47 -1.93535 0.00007 0.00000 0.00526 0.00529 -1.93006 D48 1.22297 -0.00013 0.00000 -0.00641 -0.00639 1.21658 D49 2.24049 0.00046 0.00000 0.01560 0.01558 2.25607 D50 -0.88438 0.00027 0.00000 0.00392 0.00391 -0.88047 D51 -3.10331 -0.00009 0.00000 -0.00545 -0.00545 -3.10876 D52 -0.04668 0.00031 0.00000 0.01191 0.01189 -0.03478 D53 -0.02523 -0.00003 0.00000 -0.00431 -0.00432 -0.02955 D54 3.03141 0.00038 0.00000 0.01304 0.01303 3.04443 D55 0.06554 -0.00000 0.00000 -0.00078 -0.00079 0.06475 D56 -3.12508 0.00009 0.00000 0.00167 0.00165 -3.12343 D57 -3.01155 -0.00002 0.00000 -0.00171 -0.00172 -3.01327 D58 0.08102 0.00007 0.00000 0.00074 0.00072 0.08173 D59 -3.13714 -0.00022 0.00000 -0.00999 -0.00995 3.13609 D60 -0.06654 0.00018 0.00000 0.00570 0.00571 -0.06083 D61 0.08625 -0.00057 0.00000 -0.02646 -0.02646 0.05979 D62 -3.12633 -0.00016 0.00000 -0.01077 -0.01080 -3.13713 D63 -3.11421 0.00038 0.00000 0.01425 0.01428 -3.09993 D64 0.10723 -0.00003 0.00000 -0.00122 -0.00121 0.10602 D65 0.09916 0.00002 0.00000 -0.00141 -0.00140 0.09775 D66 -2.96259 -0.00039 0.00000 -0.01689 -0.01689 -2.97948 D67 -0.04212 -0.00008 0.00000 -0.00286 -0.00285 -0.04497 D68 3.01588 0.00035 0.00000 0.01333 0.01335 3.02923 D69 3.04383 0.00019 0.00000 0.00591 0.00589 3.04972 D70 -0.04752 0.00008 0.00000 0.00331 0.00331 -0.04422 D71 0.07647 0.00005 0.00000 0.00175 0.00174 0.07821 D72 -3.11690 -0.00009 0.00000 -0.00698 -0.00697 -3.12387 D73 -3.08151 0.00024 0.00000 0.01317 0.01317 -3.06834 D74 0.00831 0.00009 0.00000 0.00445 0.00446 0.01277 D75 0.01123 -0.00016 0.00000 -0.01017 -0.01018 0.00105 D76 3.13918 -0.00009 0.00000 -0.00562 -0.00564 3.13355 D77 -3.11789 -0.00010 0.00000 -0.00527 -0.00526 -3.12315 D78 0.01007 -0.00003 0.00000 -0.00072 -0.00072 0.00934 D79 -3.04736 0.00001 0.00000 0.00018 0.00018 -3.04719 D80 0.09332 0.00001 0.00000 0.00029 0.00029 0.09361 D81 0.10850 -0.00006 0.00000 -0.00455 -0.00455 0.10395 D82 -3.03401 -0.00006 0.00000 -0.00444 -0.00444 -3.03845 D83 -3.13789 -0.00001 0.00000 -0.00062 -0.00062 -3.13851 D84 0.01312 -0.00004 0.00000 -0.00199 -0.00199 0.01113 D85 0.00460 -0.00002 0.00000 -0.00073 -0.00073 0.00388 D86 -3.12757 -0.00005 0.00000 -0.00210 -0.00210 -3.12967 D87 3.13805 0.00002 0.00000 0.00102 0.00102 3.13908 D88 -0.00296 0.00003 0.00000 0.00126 0.00126 -0.00170 D89 -0.00442 0.00002 0.00000 0.00112 0.00112 -0.00330 D90 3.13775 0.00003 0.00000 0.00136 0.00136 3.13911 D91 -0.00150 -0.00000 0.00000 -0.00015 -0.00015 -0.00165 D92 -3.13986 -0.00001 0.00000 -0.00051 -0.00050 -3.14036 D93 3.13085 0.00003 0.00000 0.00122 0.00122 3.13207 D94 -0.00751 0.00002 0.00000 0.00086 0.00086 -0.00665 D95 -0.00185 0.00001 0.00000 0.00064 0.00064 -0.00121 D96 3.14148 0.00000 0.00000 0.00008 0.00008 3.14156 D97 3.13653 0.00002 0.00000 0.00098 0.00098 3.13751 D98 -0.00332 0.00001 0.00000 0.00042 0.00042 -0.00290 D99 0.00203 -0.00001 0.00000 -0.00025 -0.00024 0.00179 D100 -3.14030 -0.00001 0.00000 -0.00055 -0.00055 -3.14084 D101 -3.14131 0.00001 0.00000 0.00032 0.00032 -3.14099 D102 -0.00045 0.00000 0.00000 0.00002 0.00002 -0.00043 D103 0.00114 -0.00001 0.00000 -0.00065 -0.00065 0.00049 D104 -3.14105 -0.00002 0.00000 -0.00088 -0.00088 3.14126 D105 -3.13971 -0.00001 0.00000 -0.00035 -0.00035 -3.14006 D106 0.00129 -0.00001 0.00000 -0.00058 -0.00058 0.00071 Item Value Threshold Converged? Maximum Force 0.006420 0.000002 NO RMS Force 0.001058 0.000001 NO Maximum Displacement 0.187432 0.000006 NO RMS Displacement 0.035631 0.000004 NO Predicted change in Energy=-5.063285D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.187148 5.337104 7.727185 2 9 0 -0.380815 7.437685 1.480839 3 9 0 3.038792 10.160895 4.731222 4 8 0 2.702007 5.924353 5.027448 5 1 0 1.751634 5.746046 4.999512 6 7 0 5.170921 6.093142 1.627988 7 7 0 4.928571 8.148030 2.537585 8 7 0 4.747129 7.189312 3.475476 9 7 0 1.864909 7.711400 8.748555 10 7 0 -0.098297 9.165291 15.949067 11 6 0 5.181326 7.441370 1.451260 12 6 0 4.890965 5.973018 2.912251 13 6 0 4.405625 7.534711 4.831830 14 6 0 2.903756 7.317815 5.136729 15 6 0 2.016921 8.112457 4.110751 16 6 0 1.171354 7.417209 3.241332 17 6 0 0.421065 8.124025 2.311930 18 6 0 0.435189 9.523714 2.270423 19 6 0 1.310976 10.173056 3.107678 20 6 0 2.105591 9.501302 3.990178 21 6 0 2.544582 7.832781 6.471700 22 6 0 2.188092 7.108835 7.598220 23 6 0 1.761904 5.488951 9.359910 24 6 0 1.632765 6.829017 9.735051 25 6 0 1.264760 7.308704 11.076943 26 6 0 1.123824 6.428518 12.159017 27 6 0 0.773081 6.900743 13.413466 28 6 0 0.558293 8.273072 13.605432 29 6 0 0.699924 9.162681 12.530707 30 6 0 1.050210 8.679883 11.280751 31 6 0 0.196244 8.763851 14.898365 32 1 0 5.385725 7.914943 0.500300 33 1 0 4.784593 5.055031 3.471883 34 1 0 1.127351 6.334717 3.227118 35 1 0 -0.279240 10.041240 1.631942 36 1 0 2.550937 8.909576 6.604879 37 1 0 1.610918 4.607383 9.967719 38 1 0 1.294321 5.364533 12.033427 39 1 0 0.666842 6.214532 14.246555 40 1 0 0.533997 10.224015 12.681486 41 1 0 1.161804 9.359667 10.443662 42 1 0 4.669288 8.579958 4.981338 43 1 0 4.980014 6.911432 5.521888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072744 0.000000 3 F 5.741956 5.447437 0.000000 4 O 2.810431 4.936840 4.260219 0.000000 5 H 2.792330 4.448599 4.606479 0.967359 0.000000 6 N 6.831888 5.714125 5.542802 4.204801 4.814475 7 N 6.507585 5.459934 3.526321 4.012699 4.682259 8 N 5.297283 5.507819 3.650427 2.862039 3.657690 9 N 2.604673 7.611694 4.849432 4.211996 4.234475 10 N 9.352948 14.573745 11.690706 11.731460 11.619219 11 C 7.265003 5.562221 4.769111 4.608414 5.217950 12 C 5.558651 5.655603 4.927222 3.044333 3.776715 13 C 4.258427 5.843677 2.962296 2.352411 3.204857 14 C 3.338743 4.916126 2.875026 1.412225 1.953630 15 C 4.561815 3.622277 2.371773 2.469306 2.541687 16 C 5.047926 2.347122 3.637982 2.785987 2.494134 17 C 6.341212 1.343423 4.105401 4.173163 3.827309 18 C 7.097417 2.375041 3.638720 5.069028 4.842698 19 C 6.744921 3.604305 2.370947 4.865384 4.834421 20 C 5.595750 4.091150 1.362011 3.771764 3.904610 21 C 2.816453 5.798511 2.948495 2.398488 2.674054 22 C 1.776419 6.643024 4.272989 2.876799 2.966644 23 C 1.694013 8.394555 6.699422 4.454615 4.367983 24 C 2.562162 8.518039 6.173866 4.911540 4.859248 25 C 3.994857 9.737030 7.179857 6.370125 6.293974 26 C 4.686468 10.830782 8.530526 7.321484 7.219310 27 C 6.064516 12.000307 9.546905 8.660219 8.549007 28 C 6.769554 12.189567 9.405761 9.148431 9.048303 29 C 6.318283 11.235799 8.203578 8.413917 8.336569 30 C 5.009454 9.981440 7.003155 7.030304 6.968024 31 C 8.193419 13.495247 10.649066 10.572445 10.464878 32 H 8.312883 5.868749 5.334144 5.626710 6.176863 33 H 4.993384 6.026834 5.541084 2.740925 3.465544 34 H 4.729588 2.557458 4.533826 2.426752 1.969172 35 H 8.084798 2.609914 4.541937 6.112778 5.823544 36 H 3.762243 6.084194 2.305297 3.379743 3.636483 37 H 2.425804 9.165410 7.765386 5.227921 5.098964 38 H 4.397910 10.883986 8.909010 7.167895 7.059083 39 H 6.751548 12.866903 10.570785 9.445530 9.322235 40 H 7.152616 11.578213 8.335747 9.042769 8.974831 41 H 4.961007 9.295476 6.066055 6.596134 6.560863 42 H 4.921057 6.249945 2.284827 3.305232 4.067443 43 H 3.891265 6.733907 3.866847 2.531425 3.471807 6 7 8 9 10 6 N 0.000000 7 N 2.260236 0.000000 8 N 2.189612 1.353404 0.000000 9 N 8.015669 6.939224 6.032009 0.000000 10 N 15.565862 14.358694 13.526756 7.603641 0.000000 11 C 1.359802 1.320361 2.085548 8.020103 15.525229 12 C 1.319900 2.207366 1.348066 6.800105 14.319285 13 C 3.595609 2.431707 1.440702 4.671958 12.105249 14 C 4.353289 3.397747 2.484814 3.778809 11.372429 15 C 4.493268 3.309657 2.951238 4.657594 12.071799 16 C 4.511382 3.891791 3.590672 5.558514 12.890087 17 C 5.210892 4.513215 4.576282 6.609470 13.686690 18 C 5.882916 4.706842 5.049199 6.877120 13.693735 19 C 5.808128 4.184821 4.565649 6.179489 12.957736 20 C 5.156718 3.451172 3.547948 5.089580 12.164911 21 C 5.778022 4.610862 3.773940 2.379235 9.928791 22 C 6.750745 5.848092 4.853057 1.338209 8.899058 23 C 8.471662 7.977632 6.813909 2.307303 7.771282 24 C 8.876065 8.025314 7.000811 1.343750 6.860667 25 C 10.296525 9.329985 8.362024 2.437977 5.389104 26 C 11.286897 10.488317 9.439864 3.718366 4.831975 27 C 12.605186 11.709339 10.707006 4.859079 3.509523 28 C 13.018740 11.900093 11.015303 5.060827 2.592256 29 C 12.177075 10.898324 10.112925 4.215220 3.510321 30 C 10.809594 9.579536 8.764207 2.830850 4.831963 31 C 14.421615 13.250021 12.396456 6.458503 1.162705 32 H 2.153319 2.100916 3.128261 8.970579 16.440872 33 H 2.151016 3.234237 2.134613 6.589698 14.014885 34 H 4.355001 4.267650 3.727574 5.738076 13.090544 35 H 6.729915 5.614778 6.066011 7.789205 14.345037 36 H 6.290156 4.772419 4.192342 2.549825 9.715847 37 H 9.188700 8.874114 7.658420 3.344517 7.711840 38 H 11.127985 10.541663 9.406925 4.077222 5.631819 39 H 13.398869 12.609550 11.559200 5.822713 3.491556 40 H 12.678525 11.248144 10.569320 4.853093 3.492532 41 H 10.220534 8.840965 8.131458 2.466684 5.651117 42 H 4.204860 2.495140 2.051238 4.776071 11.973452 43 H 3.983528 3.230772 2.078282 4.555788 11.815041 11 12 13 14 15 11 C 0.000000 12 C 2.091616 0.000000 13 C 3.469680 2.521751 0.000000 14 C 4.334198 3.271969 1.547779 0.000000 15 C 4.187686 3.778059 2.561182 1.571802 0.000000 16 C 4.391448 4.003684 3.606106 2.569752 1.397942 17 C 4.885372 4.996721 4.751201 3.846195 2.404714 18 C 5.247190 5.733526 5.126530 4.378987 2.807193 19 C 5.018510 5.522212 4.417060 3.847908 2.398037 20 C 4.488827 4.622663 3.141021 2.592154 1.396886 21 C 5.684227 4.651226 2.498299 1.475244 2.435308 22 C 6.845082 5.527559 3.570957 2.571923 3.633042 23 C 8.834655 7.183150 5.628312 4.741711 5.873796 24 C 9.032633 7.609152 5.677000 4.795718 5.781656 25 C 10.392827 9.033029 6.994108 6.162186 7.052630 26 C 11.495445 9.995075 8.104415 7.298736 8.270905 27 C 12.760066 11.317825 9.340330 8.556758 9.463398 28 C 13.030274 11.764625 9.608497 8.839267 9.607412 29 C 12.074767 10.966014 8.698000 7.932926 8.586798 30 C 10.734008 9.597411 7.359266 6.560478 7.257093 31 C 14.402244 13.171791 10.980200 10.232848 10.959553 32 H 1.081839 3.135820 4.457278 5.292750 4.941984 33 H 3.151972 1.080372 2.853400 3.380747 4.173250 34 H 4.562134 3.794042 3.842157 2.787240 2.175431 35 H 6.050599 6.702286 6.202414 5.461871 3.890637 36 H 5.969452 5.266365 2.910983 2.194003 2.672311 37 H 9.659677 7.899576 6.538883 5.688263 6.837723 38 H 11.463172 9.823541 8.139587 7.346430 8.416771 39 H 13.623703 12.098264 10.215597 9.445102 10.399969 40 H 12.468310 11.510522 9.156362 8.425267 8.950712 41 H 10.034925 9.060805 6.733906 5.947024 6.510954 42 H 3.744331 3.335626 1.088307 2.175835 2.830465 43 H 4.109911 2.774663 1.092968 2.150429 3.494809 16 17 18 19 20 16 C 0.000000 17 C 1.387916 0.000000 18 C 2.433509 1.400376 0.000000 19 C 2.762616 2.371431 1.374644 0.000000 20 C 2.403541 2.747915 2.397562 1.364358 0.000000 21 C 3.534647 4.679512 4.995950 4.279639 3.022354 22 C 4.484565 5.665497 6.106532 5.506700 4.329973 23 C 6.442354 7.643002 8.264400 7.825252 6.712011 24 C 6.536609 7.632037 8.025974 7.430223 6.353600 25 C 7.836919 8.843191 9.118621 8.468520 7.465703 26 C 8.972451 10.016673 10.384544 9.797108 8.782699 27 C 10.193021 11.174276 11.452579 10.826201 9.865944 28 C 10.417433 11.295319 11.404459 10.694826 9.816098 29 C 9.463689 10.275211 10.270047 9.496721 8.662055 30 C 8.138874 9.008027 9.070629 8.312441 7.412220 31 C 11.775003 12.604692 12.653040 11.926809 11.098558 32 H 5.051922 5.289005 5.498116 5.338639 5.045301 33 H 4.323024 5.459358 6.350587 6.196196 5.216800 34 H 1.083479 2.130266 3.400597 3.844585 3.400952 35 H 3.402925 2.151401 1.088990 2.173467 3.397091 36 H 3.929867 4.856219 4.862208 3.919732 2.717560 37 H 7.302919 8.508444 9.208747 8.838939 7.741197 38 H 9.029371 10.143218 10.646744 10.138598 9.081017 39 H 11.082234 12.088914 12.427071 11.838894 10.865824 40 H 9.869189 10.580662 10.435058 9.605420 8.861775 41 H 7.459678 8.258364 8.207114 7.382446 6.523668 42 H 4.076168 5.037957 5.115401 4.162549 2.898933 43 H 4.467957 5.705982 6.168588 5.470689 4.161234 21 22 23 24 25 21 C 0.000000 22 C 1.385724 0.000000 23 C 3.801037 2.430887 0.000000 24 C 3.533895 2.225474 1.397564 0.000000 25 C 4.808416 3.604719 2.550854 1.471802 0.000000 26 C 6.027942 4.732480 3.020751 2.508990 1.401954 27 C 7.224613 5.988543 4.404799 3.778219 2.422297 28 C 7.418176 6.332321 5.217707 4.268446 2.796848 29 C 6.471705 5.546382 4.967701 3.759238 2.422747 30 C 5.106633 4.162211 3.791858 2.480779 1.402748 31 C 8.797174 7.745880 6.621990 5.697981 4.226399 32 H 6.613355 7.826566 9.874725 10.027191 11.367288 33 H 4.661808 5.290235 6.632782 7.232449 8.677857 34 H 3.844483 4.564095 6.223271 6.546217 7.911212 35 H 6.022833 7.091065 9.198429 8.923817 9.952825 36 H 1.085018 2.088313 4.462448 3.869075 4.921016 37 H 4.847377 3.493553 1.081383 2.233891 2.940635 38 H 6.211941 4.848967 2.716948 2.746232 2.166919 39 H 8.160455 6.878542 5.060132 4.654489 3.406048 40 H 6.951396 6.187082 5.912822 4.627611 3.406995 41 H 4.474365 3.770418 4.064121 2.669854 2.148975 42 H 2.700709 3.894690 6.097467 5.906272 7.096710 43 H 2.771707 3.484960 5.206736 5.381599 6.694742 26 27 28 29 30 26 C 0.000000 27 C 1.385518 0.000000 28 C 2.411290 1.402238 0.000000 29 C 2.791683 2.429193 1.402319 0.000000 30 C 2.417729 2.791167 2.410730 1.384985 0.000000 31 C 3.717285 2.451292 1.429552 2.453276 3.717989 32 H 12.501958 13.749725 13.970570 12.970900 11.644739 33 H 9.526490 10.878142 11.441426 10.752656 9.384220 34 H 8.932392 10.208211 10.573100 9.733285 8.388489 35 H 11.217828 12.238236 12.132285 10.977873 9.834645 36 H 6.248260 7.317994 7.306402 6.213352 4.916169 37 H 2.890602 4.223109 5.270507 5.305615 4.315519 38 H 1.084853 2.129822 3.387113 3.876406 3.408468 39 H 2.147659 1.084532 2.158798 3.411278 3.875684 40 H 3.876425 3.411318 2.158807 1.084757 2.147762 41 H 3.396398 3.875196 3.397308 2.146600 1.084102 42 H 8.289637 9.439331 9.558737 8.549174 7.265694 43 H 7.691222 8.942897 9.313934 8.515329 7.192724 31 32 33 34 35 31 C 0.000000 32 H 15.328262 0.000000 33 H 12.859735 4.167825 0.000000 34 H 11.957661 5.297773 3.882386 0.000000 35 H 13.336258 6.155776 7.340986 4.273336 0.000000 36 H 8.622513 6.803764 5.446320 4.479482 5.832724 37 H 6.602181 10.715463 7.243514 6.975186 10.128409 38 H 4.579192 12.500288 9.250829 8.861163 11.512540 39 H 2.673078 14.632798 11.592838 11.029710 13.216173 40 H 2.675950 13.313616 11.384321 10.240302 11.080938 41 H 4.596921 10.899504 8.958806 7.824961 8.954751 42 H 10.880688 4.586418 3.836257 4.545736 6.151563 43 H 10.688042 5.136923 2.772533 4.521237 7.251698 36 37 38 39 40 36 H 0.000000 37 H 5.540865 0.000000 38 H 6.604206 2.222759 0.000000 39 H 8.319152 4.667188 2.452380 0.000000 40 H 6.536127 6.330154 4.961113 4.306164 0.000000 41 H 4.107131 4.797127 4.301861 4.959724 2.479737 42 H 2.689227 7.070995 8.453480 10.366247 8.893584 43 H 3.326539 6.035301 7.640508 9.757507 9.055392 41 42 43 41 H 0.000000 42 H 6.538148 0.000000 43 H 6.693015 1.781215 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3142395 0.0582476 0.0551562 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2800.8216321582 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-76523.chk" B after Tr= -0.040658 0.015178 -0.008476 Rot= 0.999999 -0.000191 -0.000101 0.001395 Ang= -0.16 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= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 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= 37340352. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3065. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2172 412. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1644. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2172 412. Error on total polarization charges = 0.00858 SCF Done: E(RAPF) = -1753.54108474 A.U. after 13 cycles NFock= 13 Conv=0.68D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000024401 0.001308230 0.001468553 2 9 -0.001031612 -0.000715657 -0.000790969 3 9 0.000860425 0.001276209 0.002166241 4 8 -0.000102184 0.001845500 0.001022393 5 1 0.000630221 -0.000050014 0.000260346 6 7 0.000419866 -0.000948146 -0.000911343 7 7 0.000085692 0.001275577 0.000923149 8 7 0.000270625 0.000270748 -0.002364611 9 7 -0.000464208 -0.000719730 0.001702741 10 7 -0.000012590 -0.000085189 0.000067065 11 6 -0.000604349 -0.001336547 0.001907202 12 6 -0.000008634 0.000640988 0.000092728 13 6 0.000759648 0.000124306 0.001080520 14 6 -0.000660598 -0.001983876 -0.002068934 15 6 0.001661280 0.000117011 0.001858160 16 6 -0.000311872 -0.000044450 -0.000336404 17 6 0.000980725 0.001994930 0.000537107 18 6 -0.000395446 -0.003980618 -0.000034473 19 6 0.001231436 0.005618395 0.000535660 20 6 -0.003462904 -0.004413754 -0.002188452 21 6 -0.000109921 0.000239831 0.000040840 22 6 0.000119799 -0.000997411 -0.001859848 23 6 0.000014212 -0.001562508 -0.002142659 24 6 0.000312133 0.002604307 0.000170358 25 6 -0.000087385 0.000007214 0.000241695 26 6 0.000121394 -0.000171680 -0.000474804 27 6 -0.000148273 0.000396229 0.000475260 28 6 0.000126159 -0.000537322 -0.000315892 29 6 -0.000144352 0.000262222 0.000404063 30 6 0.000203783 -0.000552444 -0.000424323 31 6 -0.000025680 0.000294453 0.000080086 32 1 -0.000086770 -0.000044742 0.000185036 33 1 0.000014086 -0.000001923 -0.000183917 34 1 -0.000455502 0.000189551 -0.000337027 35 1 -0.000070320 -0.000042714 -0.000124797 36 1 0.000309093 0.000403300 -0.000318535 37 1 0.000021885 -0.000023765 0.000040835 38 1 -0.000044928 0.000068172 0.000044444 39 1 0.000003476 0.000034875 -0.000031963 40 1 0.000015704 -0.000085125 -0.000014177 41 1 -0.000019378 0.000065955 0.000008520 42 1 0.000027427 -0.000554636 -0.000145117 43 1 0.000082239 -0.000185754 -0.000244755 ------------------------------------------------------------------- Cartesian Forces: Max 0.005618395 RMS 0.001139612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003264158 RMS 0.000625905 Search for a local minimum. Step number 2 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.39D-04 DEPred=-5.06D-04 R= 8.66D-01 TightC=F SS= 1.41D+00 RLast= 1.74D-01 DXNew= 5.0454D-01 5.2229D-01 Trust test= 8.66D-01 RLast= 1.74D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00437 0.01097 0.01138 0.01177 Eigenvalues --- 0.01332 0.01516 0.01538 0.01595 0.01688 Eigenvalues --- 0.01694 0.01700 0.01784 0.01820 0.01925 Eigenvalues --- 0.01986 0.02041 0.02067 0.02069 0.02129 Eigenvalues --- 0.02137 0.02152 0.02171 0.02172 0.02178 Eigenvalues --- 0.02203 0.02206 0.02218 0.02239 0.02241 Eigenvalues --- 0.02255 0.02308 0.02433 0.02453 0.02481 Eigenvalues --- 0.02519 0.02571 0.04288 0.05430 0.05527 Eigenvalues --- 0.06660 0.07672 0.09427 0.12406 0.12913 Eigenvalues --- 0.15975 0.15984 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16090 Eigenvalues --- 0.16590 0.17338 0.18749 0.22002 0.22025 Eigenvalues --- 0.22111 0.22971 0.23468 0.23577 0.23655 Eigenvalues --- 0.23804 0.24081 0.24573 0.24959 0.24963 Eigenvalues --- 0.24979 0.24982 0.24987 0.24999 0.24999 Eigenvalues --- 0.25000 0.25900 0.27292 0.27592 0.28429 Eigenvalues --- 0.34036 0.34359 0.34946 0.34963 0.35129 Eigenvalues --- 0.35297 0.35353 0.35368 0.35423 0.35456 Eigenvalues --- 0.35522 0.35531 0.35781 0.35796 0.35880 Eigenvalues --- 0.39637 0.40970 0.41589 0.42340 0.42454 Eigenvalues --- 0.42913 0.43887 0.44259 0.45354 0.45429 Eigenvalues --- 0.46279 0.46553 0.46613 0.46844 0.47569 Eigenvalues --- 0.48181 0.48729 0.51566 0.51718 0.52271 Eigenvalues --- 0.53452 0.53819 0.53935 0.55671 0.56864 Eigenvalues --- 0.59169 0.62592 1.26262 RFO step: Lambda=-1.63983905D-03 EMin= 2.29574824D-03 Quartic linear search produced a step of -0.10010. Iteration 1 RMS(Cart)= 0.09484437 RMS(Int)= 0.00489243 Iteration 2 RMS(Cart)= 0.00850151 RMS(Int)= 0.00006757 Iteration 3 RMS(Cart)= 0.00006135 RMS(Int)= 0.00006046 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35695 -0.00107 0.00052 -0.01334 -0.01281 3.34413 R2 3.20122 -0.00146 0.00120 -0.02635 -0.02515 3.17607 R3 2.53870 0.00147 -0.00060 0.01366 0.01306 2.55176 R4 2.57383 0.00239 -0.00074 0.01797 0.01723 2.59106 R5 1.82804 -0.00062 0.00051 -0.01068 -0.01017 1.81788 R6 2.66872 -0.00195 0.00023 -0.00853 -0.00830 2.66042 R7 2.56965 -0.00011 -0.00007 0.00111 0.00104 2.57069 R8 2.49425 -0.00058 -0.00061 0.01051 0.00990 2.50415 R9 2.55756 -0.00126 -0.00016 0.00081 0.00064 2.55821 R10 2.49512 0.00018 -0.00007 0.00163 0.00156 2.49668 R11 2.54748 0.00003 0.00049 -0.00901 -0.00852 2.53895 R12 2.72253 0.00038 -0.00034 0.00723 0.00689 2.72942 R13 2.52885 0.00127 -0.00019 0.00572 0.00554 2.53438 R14 2.53932 -0.00096 0.00036 -0.00830 -0.00793 2.53139 R15 2.19719 0.00003 -0.00007 0.00129 0.00122 2.19842 R16 2.04438 -0.00020 -0.00000 -0.00047 -0.00048 2.04390 R17 2.04161 -0.00009 0.00011 -0.00223 -0.00212 2.03949 R18 2.92488 0.00077 -0.00003 0.00321 0.00318 2.92806 R19 2.05660 -0.00055 0.00012 -0.00366 -0.00354 2.05306 R20 2.06541 -0.00000 0.00029 -0.00542 -0.00513 2.06028 R21 2.97028 -0.00028 -0.00009 0.00070 0.00060 2.97088 R22 2.78781 -0.00047 0.00004 -0.00199 -0.00196 2.78585 R23 2.64173 0.00055 0.00015 -0.00179 -0.00170 2.64003 R24 2.63973 -0.00042 -0.00013 0.00161 0.00153 2.64127 R25 2.62278 -0.00022 0.00007 -0.00194 -0.00197 2.62081 R26 2.04748 -0.00017 0.00007 -0.00180 -0.00173 2.04575 R27 2.64633 -0.00127 -0.00010 -0.00076 -0.00091 2.64542 R28 2.59770 0.00214 -0.00085 0.01998 0.01918 2.61688 R29 2.05789 0.00010 -0.00003 0.00079 0.00076 2.05865 R30 2.57826 0.00115 -0.00033 0.00838 0.00816 2.58642 R31 2.61864 -0.00060 0.00033 -0.00733 -0.00700 2.61164 R32 2.05039 0.00036 -0.00003 0.00162 0.00159 2.05197 R33 2.64101 0.00146 -0.00063 0.01475 0.01411 2.65513 R34 2.04352 0.00004 0.00006 -0.00100 -0.00094 2.04257 R35 2.78130 -0.00004 0.00001 -0.00022 -0.00021 2.78109 R36 2.64931 -0.00005 -0.00011 0.00189 0.00178 2.65109 R37 2.65081 -0.00035 -0.00017 0.00240 0.00223 2.65304 R38 2.61825 0.00041 0.00008 -0.00062 -0.00054 2.61771 R39 2.05008 -0.00008 0.00019 -0.00378 -0.00359 2.04649 R40 2.64984 -0.00032 -0.00012 0.00158 0.00146 2.65130 R41 2.04947 -0.00005 0.00013 -0.00263 -0.00250 2.04697 R42 2.65000 -0.00007 -0.00011 0.00186 0.00176 2.65176 R43 2.70146 0.00021 0.00013 -0.00198 -0.00185 2.69962 R44 2.61724 0.00034 0.00015 -0.00207 -0.00193 2.61532 R45 2.04989 -0.00009 0.00011 -0.00236 -0.00224 2.04765 R46 2.04866 0.00003 0.00011 -0.00203 -0.00192 2.04674 A1 1.55150 0.00046 0.00005 0.00051 0.00056 1.55206 A2 1.90124 0.00027 -0.00136 0.02670 0.02534 1.92657 A3 1.79088 -0.00138 -0.00056 0.00494 0.00439 1.79527 A4 1.78922 -0.00149 -0.00070 0.00700 0.00630 1.79552 A5 1.91272 0.00087 0.00013 0.00067 0.00079 1.91351 A6 2.11106 -0.00018 -0.00055 0.00964 0.00908 2.12014 A7 2.25873 -0.00069 0.00041 -0.01003 -0.00964 2.24909 A8 1.95747 0.00009 0.00044 -0.00756 -0.00709 1.95039 A9 2.00673 0.00165 0.00090 -0.00959 -0.00869 1.99804 A10 2.15282 -0.00078 -0.00048 0.00560 0.00512 2.15793 A11 2.12363 -0.00087 -0.00042 0.00398 0.00356 2.12718 A12 1.92521 0.00034 0.00023 -0.00301 -0.00278 1.92243 A13 2.21708 -0.00033 -0.00041 0.00605 0.00563 2.22271 A14 2.14089 -0.00001 0.00018 -0.00305 -0.00287 2.13802 A15 1.96262 -0.00010 0.00061 -0.01192 -0.01131 1.95130 A16 1.87776 -0.00000 -0.00042 0.00830 0.00791 1.88567 A17 1.91039 -0.00021 0.00007 -0.00471 -0.00465 1.90575 A18 1.92049 0.00021 -0.00020 0.00642 0.00624 1.92673 A19 1.88143 0.00009 -0.00023 0.00412 0.00384 1.88526 A20 1.91097 0.00001 0.00017 -0.00226 -0.00210 1.90887 A21 1.83553 -0.00096 -0.00010 -0.00112 -0.00123 1.83430 A22 1.94736 0.00075 -0.00056 0.01788 0.01732 1.96468 A23 1.96024 0.00034 -0.00088 0.01476 0.01390 1.97414 A24 1.92629 0.00132 0.00020 0.00569 0.00563 1.93192 A25 1.94506 0.00018 0.00110 -0.02191 -0.02084 1.92423 A26 1.85129 -0.00153 0.00025 -0.01487 -0.01473 1.83656 A27 2.08955 0.00127 0.00013 0.00283 0.00285 2.09240 A28 2.12137 -0.00046 -0.00042 0.00648 0.00594 2.12731 A29 2.07052 -0.00079 0.00028 -0.00790 -0.00768 2.06284 A30 2.08309 -0.00019 0.00048 -0.01027 -0.01000 2.07308 A31 2.12893 0.00067 -0.00003 0.00436 0.00432 2.13326 A32 2.06924 -0.00049 -0.00056 0.00738 0.00681 2.07606 A33 2.06776 -0.00022 0.00037 -0.00774 -0.00736 2.06040 A34 2.09246 -0.00031 -0.00013 0.00121 0.00109 2.09355 A35 2.12164 0.00053 -0.00033 0.00758 0.00706 2.12871 A36 2.04937 0.00136 -0.00108 0.02596 0.02487 2.07424 A37 2.07803 -0.00079 0.00055 -0.01412 -0.01364 2.06439 A38 2.15386 -0.00058 0.00043 -0.01070 -0.01034 2.14352 A39 2.13228 -0.00326 0.00246 -0.05736 -0.05459 2.07768 A40 2.06920 -0.00120 0.00079 -0.01911 -0.01861 2.05059 A41 2.10893 -0.00114 0.00101 -0.02294 -0.02222 2.08670 A42 2.10411 0.00238 -0.00182 0.04354 0.04173 2.14584 A43 2.23434 -0.00052 -0.00015 0.00054 0.00036 2.23470 A44 2.04437 -0.00019 0.00017 -0.00475 -0.00460 2.03977 A45 2.00446 0.00071 -0.00003 0.00427 0.00422 2.00867 A46 1.96769 -0.00022 -0.00038 0.00628 0.00589 1.97358 A47 2.18978 -0.00046 -0.00008 -0.00032 -0.00043 2.18935 A48 2.12434 0.00068 0.00050 -0.00664 -0.00617 2.11817 A49 1.94750 0.00011 -0.00022 0.00438 0.00415 1.95165 A50 2.09868 -0.00004 0.00034 -0.00618 -0.00584 2.09284 A51 2.23688 -0.00007 -0.00011 0.00185 0.00174 2.23862 A52 2.00052 -0.00043 0.00010 -0.00361 -0.00350 1.99701 A53 2.09268 0.00053 -0.00035 0.00841 0.00806 2.10074 A54 2.18995 -0.00009 0.00024 -0.00478 -0.00455 2.18540 A55 2.12260 0.00010 0.00044 -0.00785 -0.00741 2.11519 A56 2.08208 -0.00014 -0.00011 0.00159 0.00148 2.08355 A57 2.07851 0.00004 -0.00033 0.00626 0.00593 2.08444 A58 2.10631 -0.00003 0.00021 -0.00408 -0.00387 2.10244 A59 2.10668 0.00006 -0.00032 0.00624 0.00592 2.11260 A60 2.07017 -0.00003 0.00011 -0.00215 -0.00204 2.06813 A61 2.09011 -0.00004 0.00023 -0.00431 -0.00409 2.08602 A62 2.09976 0.00003 0.00022 -0.00396 -0.00374 2.09602 A63 2.09332 0.00001 -0.00045 0.00827 0.00782 2.10114 A64 2.09493 0.00006 -0.00053 0.01005 0.00952 2.10445 A65 2.09278 0.00005 0.00020 -0.00360 -0.00339 2.08938 A66 2.09548 -0.00011 0.00033 -0.00645 -0.00613 2.08935 A67 2.08987 -0.00003 0.00039 -0.00734 -0.00695 2.08292 A68 2.09291 0.00002 -0.00047 0.00874 0.00828 2.10118 A69 2.10041 0.00001 0.00008 -0.00141 -0.00133 2.09908 A70 2.10663 0.00001 0.00003 -0.00058 -0.00054 2.10609 A71 2.07716 0.00006 -0.00041 0.00797 0.00755 2.08472 A72 2.09939 -0.00007 0.00038 -0.00739 -0.00701 2.09238 A73 3.14369 -0.00023 -0.00037 -0.00542 -0.00579 3.13790 A74 3.14160 -0.00002 -0.00003 -0.00031 -0.00034 3.14125 D1 -0.01138 0.00020 0.00076 -0.00142 -0.00065 -0.01203 D2 3.07443 0.00022 0.00158 -0.01536 -0.01381 3.06062 D3 0.00562 -0.00023 -0.00096 0.00334 0.00237 0.00799 D4 3.13139 -0.00003 -0.00052 0.00636 0.00582 3.13721 D5 -2.90987 -0.00068 -0.00055 -0.00567 -0.00622 -2.91609 D6 -0.82126 0.00073 -0.00067 0.01009 0.00931 -0.81195 D7 1.25484 -0.00048 -0.00133 0.01343 0.01220 1.26704 D8 0.00091 0.00012 0.00024 0.00028 0.00052 0.00144 D9 3.13595 0.00003 0.00015 -0.00160 -0.00146 3.13450 D10 -0.00443 -0.00005 -0.00015 0.00091 0.00076 -0.00367 D11 3.13859 -0.00004 -0.00048 0.00723 0.00675 -3.13785 D12 -0.00549 0.00009 0.00011 0.00179 0.00191 -0.00357 D13 -3.11114 0.00005 0.00034 -0.00508 -0.00479 -3.11593 D14 0.00284 -0.00013 -0.00022 -0.00131 -0.00154 0.00130 D15 -3.13232 -0.00005 -0.00013 0.00053 0.00040 -3.13192 D16 0.00655 -0.00001 0.00003 -0.00182 -0.00178 0.00477 D17 -3.13639 -0.00003 0.00035 -0.00779 -0.00742 3.13938 D18 3.10825 0.00005 -0.00025 0.00637 0.00609 3.11434 D19 -0.03469 0.00003 0.00007 0.00039 0.00045 -0.03424 D20 1.78625 0.00015 -0.00014 0.00740 0.00724 1.79349 D21 -0.33123 -0.00005 0.00001 0.00119 0.00121 -0.33002 D22 -2.40632 0.00006 0.00002 0.00172 0.00176 -2.40456 D23 -1.31151 0.00007 0.00015 -0.00135 -0.00123 -1.31274 D24 2.85420 -0.00013 0.00030 -0.00756 -0.00726 2.84694 D25 0.77911 -0.00003 0.00031 -0.00703 -0.00670 0.77240 D26 0.01409 -0.00011 -0.00032 -0.00106 -0.00140 0.01268 D27 -3.07410 -0.00008 -0.00110 0.01208 0.01097 -3.06313 D28 -0.00992 -0.00007 -0.00044 0.00379 0.00334 -0.00658 D29 3.14022 0.00002 -0.00001 0.00213 0.00210 -3.14087 D30 1.13634 0.00025 0.00060 -0.00651 -0.00594 1.13041 D31 -0.96622 -0.00078 0.00122 -0.03020 -0.02899 -0.99521 D32 -3.01848 0.00016 0.00009 -0.00168 -0.00155 -3.02004 D33 -3.05397 0.00033 0.00033 0.00056 0.00085 -3.05311 D34 1.12665 -0.00070 0.00096 -0.02314 -0.02220 1.10445 D35 -0.92561 0.00024 -0.00018 0.00539 0.00524 -0.92037 D36 -0.97101 0.00052 0.00029 0.00398 0.00424 -0.96677 D37 -3.07358 -0.00052 0.00091 -0.01972 -0.01881 -3.09239 D38 1.15735 0.00042 -0.00023 0.00881 0.00863 1.16597 D39 -0.00320 -0.00077 -0.00652 -0.13056 -0.13712 -0.14032 D40 -3.08055 -0.00114 -0.00643 -0.15617 -0.16273 3.03991 D41 2.03094 -0.00067 -0.00686 -0.11743 -0.12419 1.90675 D42 -1.04641 -0.00104 -0.00677 -0.14304 -0.14979 -1.19620 D43 -2.14302 -0.00063 -0.00527 -0.14962 -0.15482 -2.29784 D44 1.06282 -0.00100 -0.00518 -0.17523 -0.18043 0.88239 D45 0.12444 -0.00054 -0.00050 -0.01041 -0.01095 0.11349 D46 -3.01210 -0.00048 0.00066 -0.02652 -0.02587 -3.03797 D47 -1.93006 0.00033 -0.00053 -0.00404 -0.00442 -1.93448 D48 1.21658 0.00039 0.00064 -0.02015 -0.01934 1.19724 D49 2.25607 -0.00043 -0.00156 0.01061 0.00891 2.26498 D50 -0.88047 -0.00037 -0.00039 -0.00550 -0.00601 -0.88648 D51 -3.10876 0.00003 0.00055 -0.01356 -0.01309 -3.12185 D52 -0.03478 -0.00007 -0.00119 0.01254 0.01131 -0.02348 D53 -0.02955 0.00040 0.00043 0.01182 0.01206 -0.01748 D54 3.04443 0.00030 -0.00130 0.03792 0.03646 3.08089 D55 0.06475 -0.00069 0.00008 -0.02506 -0.02509 0.03967 D56 -3.12343 0.00015 -0.00017 0.01060 0.01030 -3.11312 D57 -3.01327 -0.00113 0.00017 -0.05078 -0.05064 -3.06392 D58 0.08173 -0.00030 -0.00007 -0.01512 -0.01525 0.06648 D59 3.13609 0.00001 0.00100 -0.01893 -0.01794 3.11815 D60 -0.06083 -0.00010 -0.00057 0.00283 0.00215 -0.05868 D61 0.05979 0.00007 0.00265 -0.04405 -0.04145 0.01834 D62 -3.13713 -0.00004 0.00108 -0.02229 -0.02136 3.12469 D63 -3.09993 -0.00024 -0.00143 0.01206 0.01058 -3.08935 D64 0.10602 -0.00009 0.00012 -0.00649 -0.00639 0.09963 D65 0.09775 -0.00013 0.00014 -0.00972 -0.00962 0.08813 D66 -2.97948 0.00001 0.00169 -0.02828 -0.02659 -3.00607 D67 -0.04497 0.00020 0.00029 0.00545 0.00574 -0.03923 D68 3.02923 0.00004 -0.00134 0.02483 0.02348 3.05271 D69 3.04972 0.00085 -0.00059 0.04370 0.04297 3.09270 D70 -0.04422 -0.00001 -0.00033 0.00706 0.00674 -0.03748 D71 0.07821 0.00002 -0.00017 0.00420 0.00400 0.08220 D72 -3.12387 0.00001 0.00070 -0.01050 -0.00981 -3.13368 D73 -3.06834 -0.00004 -0.00132 0.01998 0.01867 -3.04967 D74 0.01277 -0.00006 -0.00045 0.00527 0.00486 0.01763 D75 0.00105 0.00023 0.00102 -0.00479 -0.00377 -0.00272 D76 3.13355 0.00014 0.00056 -0.00294 -0.00238 3.13116 D77 -3.12315 0.00001 0.00053 -0.00801 -0.00749 -3.13064 D78 0.00934 -0.00009 0.00007 -0.00617 -0.00611 0.00324 D79 -3.04719 -0.00009 -0.00002 -0.00510 -0.00511 -3.05230 D80 0.09361 -0.00008 -0.00003 -0.00457 -0.00460 0.08901 D81 0.10395 0.00002 0.00046 -0.00697 -0.00651 0.09743 D82 -3.03845 0.00003 0.00044 -0.00644 -0.00600 -3.04444 D83 -3.13851 -0.00000 0.00006 -0.00110 -0.00104 -3.13955 D84 0.01113 -0.00001 0.00020 -0.00380 -0.00361 0.00752 D85 0.00388 -0.00001 0.00007 -0.00163 -0.00156 0.00232 D86 -3.12967 -0.00002 0.00021 -0.00433 -0.00412 -3.13379 D87 3.13908 -0.00000 -0.00010 0.00161 0.00151 3.14058 D88 -0.00170 0.00000 -0.00013 0.00224 0.00211 0.00041 D89 -0.00330 0.00000 -0.00011 0.00212 0.00201 -0.00129 D90 3.13911 0.00001 -0.00014 0.00275 0.00261 -3.14146 D91 -0.00165 0.00001 0.00001 -0.00002 -0.00000 -0.00165 D92 -3.14036 0.00000 0.00005 -0.00082 -0.00077 -3.14113 D93 3.13207 0.00001 -0.00012 0.00266 0.00253 3.13460 D94 -0.00665 0.00001 -0.00009 0.00186 0.00177 -0.00488 D95 -0.00121 0.00000 -0.00006 0.00122 0.00115 -0.00006 D96 3.14156 0.00000 -0.00001 0.00026 0.00025 -3.14138 D97 3.13751 0.00001 -0.00010 0.00200 0.00190 3.13941 D98 -0.00290 0.00001 -0.00004 0.00104 0.00100 -0.00190 D99 0.00179 -0.00001 0.00002 -0.00073 -0.00070 0.00108 D100 -3.14084 -0.00000 0.00005 -0.00106 -0.00101 3.14133 D101 -3.14099 -0.00001 -0.00003 0.00023 0.00020 -3.14079 D102 -0.00043 -0.00000 -0.00000 -0.00010 -0.00010 -0.00054 D103 0.00049 0.00000 0.00006 -0.00095 -0.00089 -0.00040 D104 3.14126 -0.00000 0.00009 -0.00158 -0.00149 3.13977 D105 -3.14006 -0.00000 0.00003 -0.00062 -0.00059 -3.14065 D106 0.00071 -0.00001 0.00006 -0.00125 -0.00119 -0.00048 Item Value Threshold Converged? Maximum Force 0.003264 0.000002 NO RMS Force 0.000626 0.000001 NO Maximum Displacement 0.608559 0.000006 NO RMS Displacement 0.098474 0.000004 NO Predicted change in Energy=-9.589730D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.159033 5.340885 7.727456 2 9 0 -0.149504 7.500571 1.251871 3 9 0 2.716756 10.147876 5.047676 4 8 0 2.688691 5.898399 5.011747 5 1 0 1.750768 5.688220 4.972653 6 7 0 5.182568 6.043612 1.661621 7 7 0 4.927204 8.106360 2.536488 8 7 0 4.734690 7.162623 3.487763 9 7 0 1.851616 7.726281 8.730582 10 7 0 -0.036149 9.163873 15.954701 11 6 0 5.193860 7.388840 1.459645 12 6 0 4.886932 5.941145 2.949288 13 6 0 4.381724 7.518311 4.842401 14 6 0 2.875291 7.289322 5.123571 15 6 0 1.991069 8.100299 4.107679 16 6 0 1.271687 7.425782 3.118109 17 6 0 0.517887 8.165540 2.219245 18 6 0 0.402753 9.557217 2.317645 19 6 0 1.145706 10.222799 3.278204 20 6 0 1.932632 9.496586 4.130631 21 6 0 2.518656 7.815898 6.453541 22 6 0 2.160803 7.104629 7.583149 23 6 0 1.756847 5.505723 9.350984 24 6 0 1.628902 6.854555 9.722999 25 6 0 1.273373 7.333779 11.068293 26 6 0 1.140401 6.444169 12.144876 27 6 0 0.802798 6.911491 13.404440 28 6 0 0.595518 8.285335 13.599444 29 6 0 0.727434 9.185810 12.531338 30 6 0 1.063949 8.706138 11.277530 31 6 0 0.247460 8.771786 14.896768 32 1 0 5.409406 7.849636 0.505162 33 1 0 4.780371 5.035534 3.526604 34 1 0 1.314190 6.349925 3.005529 35 1 0 -0.304086 10.064302 1.661884 36 1 0 2.544219 8.894364 6.577401 37 1 0 1.618740 4.626284 9.964028 38 1 0 1.303014 5.381455 12.014541 39 1 0 0.702129 6.219347 14.231572 40 1 0 0.566419 10.246228 12.685312 41 1 0 1.166418 9.393164 10.446523 42 1 0 4.640804 8.562376 4.994509 43 1 0 4.952021 6.899531 5.535597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.206024 0.000000 3 F 5.531676 5.443510 0.000000 4 O 2.822488 4.975839 4.249722 0.000000 5 H 2.806468 4.554104 4.563693 0.961979 0.000000 6 N 6.813953 5.542708 5.864348 4.178978 4.781892 7 N 6.500521 5.271639 3.919174 4.001617 4.676756 8 N 5.284671 5.382265 3.926464 2.847262 3.644524 9 N 2.605933 7.745098 4.491813 4.227480 4.276201 10 N 9.333896 14.797047 11.292030 11.740371 11.656698 11 C 7.258771 5.348569 5.159679 4.595075 5.204635 12 C 5.534676 5.538837 5.177787 3.014602 3.740789 13 C 4.243240 5.781370 3.119113 2.349288 3.207511 14 C 3.330113 4.917730 2.863952 1.407832 1.962360 15 C 4.554708 3.619028 2.367021 2.480399 2.573723 16 C 5.136172 2.346959 3.636103 2.815434 2.586112 17 C 6.404095 1.350335 4.094472 4.201237 3.903635 18 C 7.080116 2.381313 3.627197 5.086320 4.882147 19 C 6.682497 3.632371 2.367455 4.907791 4.878490 20 C 5.500751 4.075122 1.371131 3.780865 3.904578 21 C 2.806756 5.854560 2.730169 2.405096 2.703645 22 C 1.769639 6.751249 3.999883 2.888904 2.998171 23 C 1.680704 8.556238 6.402302 4.455503 4.382137 24 C 2.560162 8.679866 5.821343 4.922732 4.892952 25 C 3.989638 9.920410 6.800759 6.383196 6.331871 26 C 4.665666 11.019863 8.159202 7.319604 7.237734 27 C 6.044363 12.204050 9.163675 8.661424 8.572636 28 C 6.752378 12.394897 9.005634 9.155729 9.083013 29 C 6.317452 11.438331 7.803087 8.437882 8.391309 30 C 5.012700 10.170531 6.604655 7.055723 7.023605 31 C 8.174608 13.709733 10.246739 10.579679 10.500303 32 H 8.307845 5.619688 5.759053 5.614172 6.165698 33 H 4.961029 5.962758 5.719109 2.706531 3.419876 34 H 4.901889 2.557675 4.534533 2.473467 2.120856 35 H 8.072718 2.600907 4.538288 6.126422 5.859497 36 H 3.754759 6.128627 1.985225 3.383483 3.672077 37 H 2.409320 9.342906 7.474231 5.223807 5.104798 38 H 4.371900 11.065059 8.558893 7.157267 7.062774 39 H 6.722930 13.070556 10.189996 9.436875 9.333238 40 H 7.153960 11.780269 7.935182 9.071453 9.036771 41 H 4.979918 9.479197 5.667512 6.638336 6.635611 42 H 4.899612 6.171047 2.493711 3.302699 4.075974 43 H 3.877423 6.688581 3.973187 2.529693 3.468747 6 7 8 9 10 6 N 0.000000 7 N 2.255113 0.000000 8 N 2.188053 1.353745 0.000000 9 N 7.993550 6.926074 6.009741 0.000000 10 N 15.532649 14.345788 13.497794 7.603829 0.000000 11 C 1.360353 1.321186 2.091716 8.009432 15.511621 12 C 1.325136 2.204582 1.343555 6.769285 14.274574 13 C 3.596311 2.441431 1.444349 4.643561 12.070985 14 C 4.342858 3.401601 2.479775 3.774835 11.371183 15 C 4.516506 3.330099 2.964960 4.640105 12.066181 16 C 4.396219 3.763545 3.492605 5.650352 13.019581 17 C 5.154879 4.421111 4.516239 6.661028 13.782829 18 C 5.968452 4.756420 5.086152 6.824756 13.649786 19 C 6.031185 4.396496 4.721165 6.038157 12.775432 20 C 5.346132 3.666262 3.702998 4.929513 11.991473 21 C 5.761937 4.607469 3.759443 2.374425 9.930564 22 C 6.732111 5.841680 4.837401 1.341139 8.896627 23 C 8.435117 7.953102 6.781610 2.307544 7.759251 24 C 8.847146 8.005732 6.972733 1.339552 6.851237 25 C 10.268000 9.313380 8.335133 2.439941 5.379691 26 C 11.242695 10.460586 9.401101 3.715782 4.826575 27 C 12.563018 11.685496 10.670677 4.858894 3.504409 28 C 12.983758 11.882109 10.983593 5.059262 2.591923 29 C 12.160279 10.894967 10.096417 4.223713 3.507556 30 C 10.794340 9.575505 8.748558 2.840331 4.826558 31 C 14.386360 13.233265 12.364871 6.456643 1.163352 32 H 2.156519 2.103500 3.134188 8.962736 16.433792 33 H 2.157811 3.229840 2.127934 6.549742 13.953481 34 H 4.106612 4.044618 3.548641 5.912649 13.320014 35 H 6.802155 5.653747 6.094492 7.751121 14.323657 36 H 6.265187 4.756947 4.164488 2.545645 9.729577 37 H 9.145472 8.844502 7.621297 3.344488 7.695227 38 H 11.075756 10.506824 9.362421 4.072292 5.623602 39 H 13.345745 12.577244 11.514372 5.818338 3.490625 40 H 12.668567 11.251404 10.558315 4.862278 3.496210 41 H 10.223673 8.852572 8.132173 2.488463 5.642584 42 H 4.212579 2.516315 2.058739 4.736758 11.931534 43 H 3.974096 3.232910 2.076072 4.528130 11.771440 11 12 13 14 15 11 C 0.000000 12 C 2.099777 0.000000 13 C 3.481288 2.515266 0.000000 14 C 4.337052 3.254502 1.549462 0.000000 15 C 4.216174 3.793393 2.567831 1.572122 0.000000 16 C 4.258557 3.911859 3.557257 2.571390 1.397044 17 C 4.800519 4.956758 4.714774 3.841903 2.395977 18 C 5.328483 5.795068 5.134564 4.373788 2.801711 19 C 5.265551 5.695394 4.498086 3.873259 2.430571 20 C 4.713000 4.771228 3.227730 2.597412 1.397698 21 C 5.681381 4.626361 2.480998 1.474209 2.421219 22 C 6.839409 5.500740 3.551806 2.567904 3.619263 23 C 8.810927 7.139240 5.591763 4.722623 5.854822 24 C 9.015399 7.571806 5.642592 4.785107 5.763234 25 C 10.377831 8.995303 6.961151 6.156934 7.039374 26 C 11.467218 9.942252 8.061395 7.281679 8.250027 27 C 12.735283 11.266408 9.299756 8.544635 9.447488 28 C 13.012424 11.719099 9.571284 8.833450 9.595593 29 C 12.073129 10.938234 8.674914 7.942605 8.586801 30 C 10.732302 9.571834 7.336856 6.569593 7.254886 31 C 14.385259 13.125529 10.943200 10.228322 10.949681 32 H 1.081587 3.144689 4.469625 5.297678 4.972523 33 H 3.159327 1.079250 2.838032 3.355472 4.184571 34 H 4.303597 3.596491 3.761514 2.793851 2.176398 35 H 6.117712 6.753110 6.209232 5.458225 3.886766 36 H 5.956394 5.231923 2.877529 2.190752 2.652554 37 H 9.630044 7.849619 6.498382 5.665750 6.819401 38 H 11.426904 9.764044 8.092232 7.321031 8.389518 39 H 13.589168 12.036607 10.167756 9.424605 10.377503 40 H 12.473712 11.488722 9.138344 8.441216 8.956028 41 H 10.049955 9.053574 6.727515 5.973293 6.521695 42 H 3.765411 3.333821 1.086431 2.180450 2.832151 43 H 4.112335 2.758937 1.090252 2.152791 3.499719 16 17 18 19 20 16 C 0.000000 17 C 1.386872 0.000000 18 C 2.436966 1.399894 0.000000 19 C 2.804426 2.397471 1.384794 0.000000 20 C 2.397974 2.725176 2.372999 1.368674 0.000000 21 C 3.582210 4.696231 4.961338 4.214372 2.926439 22 C 4.564017 5.709305 6.068893 5.411650 4.206352 23 C 6.539934 7.711767 8.228975 7.713816 6.573429 24 C 6.639163 7.698011 7.977914 7.287931 6.192509 25 C 7.950717 8.920103 9.070584 8.309526 7.296815 26 C 9.080932 10.093007 10.334876 9.638254 8.612375 27 C 10.309848 11.258881 11.405128 10.659410 9.693440 28 C 10.538236 11.381094 11.354904 10.515915 9.639161 29 C 9.591809 10.364561 10.225600 9.320450 8.492406 30 C 8.261878 9.090818 9.024471 8.142246 7.242761 31 C 11.899478 12.694891 12.604577 11.743224 10.921302 32 H 4.912012 5.192767 5.591735 5.612557 5.286249 33 H 4.265093 5.447467 6.408646 6.338786 5.326861 34 H 1.082566 2.132792 3.404501 3.886116 3.398500 35 H 3.400799 2.142798 1.089393 2.177041 3.379337 36 H 3.967717 4.861145 4.813604 3.821686 2.592951 37 H 7.404340 8.586028 9.179319 8.731837 7.605714 38 H 9.128350 10.213490 10.596097 9.989342 8.915535 39 H 11.193255 12.170358 12.376295 11.670504 10.690344 40 H 9.999185 10.670997 10.391826 9.424956 8.695463 41 H 7.588632 8.343606 8.166319 7.216199 6.363040 42 H 4.020408 4.985782 5.110420 4.233015 2.992195 43 H 4.434642 5.680010 6.173683 5.534254 4.223190 21 22 23 24 25 21 C 0.000000 22 C 1.382019 0.000000 23 C 3.783178 2.417627 0.000000 24 C 3.522102 2.219102 1.405032 0.000000 25 C 4.804072 3.603647 2.554346 1.471690 0.000000 26 C 6.014360 4.720888 3.011066 2.504503 1.402896 27 C 7.216448 5.980712 4.395100 3.773420 2.420197 28 C 7.415036 6.327716 5.208103 4.259323 2.787772 29 C 6.482650 5.556117 4.971658 3.759542 2.422513 30 C 5.116598 4.173293 3.799256 2.482760 1.403926 31 C 8.795461 7.741403 6.610683 5.687885 4.216347 32 H 6.613682 7.823449 9.853105 10.012538 11.355730 33 H 4.627390 5.253460 6.579223 7.185813 8.628907 34 H 3.935556 4.716029 6.416652 6.743746 8.122672 35 H 5.998597 7.063760 9.173349 8.889347 9.920920 36 H 1.085857 2.088466 4.449226 3.859199 4.921238 37 H 4.827733 3.479168 1.080883 2.241292 2.944352 38 H 6.191044 4.831394 2.704800 2.743610 2.169755 39 H 8.145337 6.863890 5.043990 4.646464 3.402149 40 H 6.967977 6.200305 5.916693 4.626836 3.405421 41 H 4.501137 3.798041 4.081791 2.679909 2.153858 42 H 2.681328 3.869948 6.053034 5.860617 7.052652 43 H 2.757465 3.467771 5.168077 5.345978 6.658209 26 27 28 29 30 26 C 0.000000 27 C 1.385232 0.000000 28 C 2.408849 1.403010 0.000000 29 C 2.799373 2.437317 1.403249 0.000000 30 C 2.423765 2.795122 2.405782 1.383965 0.000000 31 C 3.713227 2.448701 1.428576 2.448887 3.710774 32 H 12.477287 13.729251 13.957921 12.974403 11.647339 33 H 9.460880 10.812583 11.381402 10.711504 9.346763 34 H 9.141485 10.426612 10.793208 9.956283 8.604671 35 H 11.184141 12.208727 12.102865 10.953575 9.806976 36 H 6.242670 7.319344 7.312827 6.231774 4.931312 37 H 2.879168 4.210032 5.258505 5.307992 4.321839 38 H 1.082955 2.126746 3.383044 3.882201 3.413775 39 H 2.144045 1.083210 2.163159 3.419260 3.878325 40 H 3.882934 3.419575 2.163698 1.083569 2.145055 41 H 3.403182 3.878169 3.390298 2.140597 1.083087 42 H 8.238166 9.390563 9.512413 8.515100 7.231246 43 H 7.643191 8.895780 9.269585 8.486142 7.165943 31 32 33 34 35 31 C 0.000000 32 H 15.317127 0.000000 33 H 12.797949 4.176598 0.000000 34 H 12.182154 5.027103 3.743468 0.000000 35 H 13.309280 6.235923 7.390357 4.268582 0.000000 36 H 8.631453 6.795060 5.403546 4.554714 5.800336 37 H 6.587679 10.687811 7.183580 7.175263 10.109148 38 H 4.573376 12.466764 9.179148 9.060925 11.475597 39 H 2.676594 14.602419 11.516502 11.243474 13.183065 40 H 2.676986 13.324948 11.348597 10.461288 11.059242 41 H 4.586422 10.918613 8.940631 8.040618 8.932116 42 H 10.835131 4.610096 3.822675 4.462885 6.149317 43 H 10.642826 5.139764 2.745907 4.465101 7.255900 36 37 38 39 40 36 H 0.000000 37 H 5.526505 0.000000 38 H 6.591177 2.207843 0.000000 39 H 8.314767 4.646499 2.445067 0.000000 40 H 6.560930 6.332182 4.965735 4.315682 0.000000 41 H 4.137299 4.812540 4.309426 4.961378 2.469795 42 H 2.647911 7.022949 8.398807 10.311464 8.864786 43 H 3.295789 5.990778 7.589238 9.702795 9.030632 41 42 43 41 H 0.000000 42 H 6.518131 0.000000 43 H 6.683278 1.776144 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3184746 0.0586179 0.0551202 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2802.5427461235 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-76523.chk" B after Tr= 0.005573 0.012561 -0.006456 Rot= 1.000000 -0.000542 0.000196 -0.000496 Ang= -0.09 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 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= 37573563. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2674. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2686 632. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2674. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 1721 223. Error on total polarization charges = 0.00854 SCF Done: E(RAPF) = -1753.53935663 A.U. after 15 cycles NFock= 15 Conv=0.58D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001032773 -0.000437168 -0.002858835 2 9 -0.000117805 0.001792836 0.002352783 3 9 0.003994236 0.003940837 -0.003171188 4 8 0.005043347 0.001227265 0.000627587 5 1 -0.005467382 0.000944335 -0.000818839 6 7 -0.000148632 -0.002935029 0.001602891 7 7 -0.000533615 0.004564379 0.001918836 8 7 0.001287823 0.003914547 -0.001348598 9 7 -0.000502330 -0.002229706 0.001402802 10 7 0.000370511 -0.000363651 -0.001420230 11 6 -0.001713940 -0.004294019 0.007404136 12 6 0.002145455 0.000107920 -0.007135222 13 6 -0.001283248 -0.000623855 -0.004594064 14 6 -0.001653648 0.003936682 -0.000528986 15 6 0.000350570 0.000744146 0.001131068 16 6 -0.000297758 -0.000176683 0.000816277 17 6 0.000133906 0.001248380 -0.002883540 18 6 0.001286181 -0.001551979 -0.000762278 19 6 -0.001813499 -0.003092449 -0.001109121 20 6 -0.001020913 -0.001895757 0.000551475 21 6 -0.000394991 -0.002984906 0.004679052 22 6 0.001491351 0.001947921 -0.002936508 23 6 -0.001577097 0.000602252 0.003323714 24 6 0.000089204 -0.000449453 0.000974255 25 6 0.000206390 -0.000608146 -0.000521145 26 6 -0.000338645 0.002665630 -0.000406879 27 6 0.000082298 0.002005366 -0.001385939 28 6 -0.000261084 0.000370086 0.000920197 29 6 0.000216757 -0.002999874 0.000476391 30 6 0.000389911 -0.001649007 -0.000537709 31 6 -0.000698114 0.000536982 0.002832098 32 1 -0.000157704 -0.000088723 0.000171803 33 1 -0.000109285 -0.001052017 -0.000622869 34 1 0.000721484 -0.000696782 -0.000086764 35 1 -0.000240016 0.000063337 -0.000071356 36 1 -0.001013179 -0.002623120 0.000484492 37 1 -0.000339541 0.000021865 0.000836257 38 1 0.000327339 -0.000957378 -0.000558716 39 1 -0.000255656 0.000209803 0.001136456 40 1 -0.000229467 0.000419317 0.000777453 41 1 0.000337901 -0.000219904 -0.001163483 42 1 -0.000210163 0.001744190 -0.000553601 43 1 0.000870274 -0.001078472 0.001055848 ------------------------------------------------------------------- Cartesian Forces: Max 0.007404136 RMS 0.001993331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010237415 RMS 0.002099881 Search for a local minimum. Step number 3 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 1.73D-03 DEPred=-9.59D-04 R=-1.80D+00 Trust test=-1.80D+00 RLast= 4.11D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00890 0.01112 0.01138 0.01178 Eigenvalues --- 0.01427 0.01521 0.01544 0.01581 0.01688 Eigenvalues --- 0.01695 0.01697 0.01786 0.01819 0.01944 Eigenvalues --- 0.02026 0.02066 0.02067 0.02092 0.02128 Eigenvalues --- 0.02136 0.02171 0.02171 0.02172 0.02195 Eigenvalues --- 0.02202 0.02206 0.02210 0.02239 0.02255 Eigenvalues --- 0.02274 0.02312 0.02443 0.02451 0.02510 Eigenvalues --- 0.02548 0.03315 0.04386 0.05498 0.06553 Eigenvalues --- 0.06918 0.07495 0.09336 0.12463 0.12963 Eigenvalues --- 0.15988 0.15994 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16009 0.16100 Eigenvalues --- 0.16462 0.17096 0.19740 0.22002 0.22045 Eigenvalues --- 0.22141 0.22975 0.23471 0.23579 0.23659 Eigenvalues --- 0.23793 0.24080 0.24658 0.24967 0.24986 Eigenvalues --- 0.24987 0.24996 0.24998 0.24999 0.25000 Eigenvalues --- 0.25894 0.26794 0.27447 0.27983 0.30814 Eigenvalues --- 0.34341 0.34368 0.34949 0.34961 0.35272 Eigenvalues --- 0.35305 0.35354 0.35371 0.35440 0.35522 Eigenvalues --- 0.35527 0.35779 0.35791 0.35877 0.36231 Eigenvalues --- 0.39664 0.40983 0.41560 0.42376 0.42476 Eigenvalues --- 0.42796 0.43939 0.44317 0.45354 0.45508 Eigenvalues --- 0.46184 0.46593 0.46649 0.46836 0.47557 Eigenvalues --- 0.48211 0.48584 0.51538 0.51671 0.52235 Eigenvalues --- 0.53791 0.53828 0.54064 0.55607 0.56967 Eigenvalues --- 0.59384 0.62982 1.26294 RFO step: Lambda=-4.03188002D-04 EMin= 2.30043445D-03 Quartic linear search produced a step of -0.73273. Iteration 1 RMS(Cart)= 0.07560904 RMS(Int)= 0.00273422 Iteration 2 RMS(Cart)= 0.00432845 RMS(Int)= 0.00003218 Iteration 3 RMS(Cart)= 0.00001248 RMS(Int)= 0.00003136 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003136 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34413 0.00115 0.00939 -0.00424 0.00515 3.34928 R2 3.17607 0.00425 0.01843 -0.00510 0.01332 3.18939 R3 2.55176 -0.00251 -0.00957 0.00338 -0.00620 2.54557 R4 2.59106 0.00203 -0.01263 0.00773 -0.00490 2.58617 R5 1.81788 0.00516 0.00745 -0.00041 0.00704 1.82492 R6 2.66042 -0.00207 0.00608 -0.00605 0.00004 2.66045 R7 2.57069 -0.00061 -0.00076 -0.00034 -0.00110 2.56960 R8 2.50415 -0.00645 -0.00725 -0.00122 -0.00847 2.49567 R9 2.55821 -0.00361 -0.00047 -0.00305 -0.00353 2.55468 R10 2.49668 -0.00023 -0.00114 0.00039 -0.00074 2.49594 R11 2.53895 0.00421 0.00625 0.00032 0.00656 2.54551 R12 2.72942 -0.00174 -0.00505 0.00099 -0.00406 2.72536 R13 2.53438 0.00145 -0.00406 0.00336 -0.00069 2.53370 R14 2.53139 0.00077 0.00581 -0.00249 0.00333 2.53472 R15 2.19842 -0.00150 -0.00090 -0.00004 -0.00093 2.19749 R16 2.04390 -0.00022 0.00035 -0.00064 -0.00029 2.04361 R17 2.03949 0.00056 0.00155 -0.00022 0.00133 2.04082 R18 2.92806 0.00057 -0.00233 0.00307 0.00074 2.92879 R19 2.05306 0.00155 0.00260 -0.00063 0.00197 2.05502 R20 2.06028 0.00174 0.00376 0.00021 0.00397 2.06425 R21 2.97088 0.00059 -0.00044 0.00002 -0.00042 2.97046 R22 2.78585 0.00332 0.00143 0.00121 0.00264 2.78849 R23 2.64003 0.00112 0.00124 0.00107 0.00235 2.64238 R24 2.64127 0.00129 -0.00112 0.00068 -0.00046 2.64081 R25 2.62081 0.00039 0.00145 -0.00072 0.00077 2.62158 R26 2.04575 0.00073 0.00126 -0.00014 0.00112 2.04688 R27 2.64542 -0.00399 0.00067 -0.00456 -0.00389 2.64153 R28 2.61688 -0.00179 -0.01405 0.00603 -0.00806 2.60882 R29 2.05865 0.00023 -0.00056 0.00053 -0.00003 2.05862 R30 2.58642 0.00077 -0.00598 0.00380 -0.00222 2.58420 R31 2.61164 0.00122 0.00513 -0.00169 0.00344 2.61508 R32 2.05197 -0.00257 -0.00116 -0.00091 -0.00207 2.04990 R33 2.65513 -0.00125 -0.01034 0.00441 -0.00593 2.64919 R34 2.04257 0.00050 0.00069 0.00024 0.00093 2.04350 R35 2.78109 -0.00009 0.00016 -0.00019 -0.00003 2.78106 R36 2.65109 -0.00097 -0.00130 -0.00025 -0.00155 2.64954 R37 2.65304 -0.00198 -0.00163 -0.00119 -0.00282 2.65021 R38 2.61771 0.00144 0.00040 0.00124 0.00164 2.61935 R39 2.04649 0.00105 0.00263 -0.00014 0.00249 2.04898 R40 2.65130 -0.00158 -0.00107 -0.00108 -0.00215 2.64916 R41 2.04697 0.00076 0.00183 -0.00007 0.00176 2.04873 R42 2.65176 -0.00096 -0.00129 -0.00029 -0.00158 2.65018 R43 2.69962 0.00142 0.00135 0.00087 0.00222 2.70184 R44 2.61532 0.00184 0.00141 0.00106 0.00247 2.61779 R45 2.04765 0.00056 0.00164 -0.00024 0.00141 2.04906 R46 2.04674 0.00079 0.00141 0.00023 0.00164 2.04837 A1 1.55206 0.00116 -0.00041 0.00252 0.00207 1.55413 A2 1.92657 -0.00376 -0.01857 0.00057 -0.01800 1.90858 A3 1.79527 -0.00330 -0.00321 -0.00700 -0.01022 1.78505 A4 1.79552 -0.00504 -0.00462 -0.00814 -0.01275 1.78277 A5 1.91351 0.00159 -0.00058 0.00431 0.00373 1.91724 A6 2.12014 -0.00275 -0.00665 -0.00143 -0.00807 2.11207 A7 2.24909 0.00116 0.00706 -0.00274 0.00433 2.25342 A8 1.95039 0.00267 0.00519 0.00172 0.00688 1.95727 A9 1.99804 0.00570 0.00637 0.00930 0.01568 2.01371 A10 2.15793 -0.00284 -0.00375 -0.00427 -0.00802 2.14991 A11 2.12718 -0.00286 -0.00261 -0.00505 -0.00766 2.11952 A12 1.92243 0.00105 0.00204 0.00153 0.00356 1.92599 A13 2.22271 -0.00160 -0.00412 -0.00225 -0.00637 2.21634 A14 2.13802 0.00055 0.00210 0.00072 0.00283 2.14085 A15 1.95130 0.00301 0.00829 0.00064 0.00893 1.96024 A16 1.88567 -0.00129 -0.00579 -0.00076 -0.00656 1.87910 A17 1.90575 -0.00068 0.00341 -0.00296 0.00044 1.90619 A18 1.92673 -0.00120 -0.00457 0.00073 -0.00384 1.92289 A19 1.88526 -0.00056 -0.00281 0.00134 -0.00144 1.88382 A20 1.90887 0.00072 0.00154 0.00098 0.00252 1.91138 A21 1.83430 0.00375 0.00090 -0.00150 -0.00052 1.83377 A22 1.96468 -0.00322 -0.01269 -0.00079 -0.01343 1.95125 A23 1.97414 -0.00510 -0.01018 -0.00943 -0.01956 1.95458 A24 1.93192 -0.00370 -0.00413 0.00554 0.00135 1.93327 A25 1.92423 0.00043 0.01527 -0.00025 0.01492 1.93914 A26 1.83656 0.00750 0.01079 0.00657 0.01726 1.85382 A27 2.09240 -0.00860 -0.00209 -0.00538 -0.00746 2.08494 A28 2.12731 0.01024 -0.00435 0.01079 0.00644 2.13376 A29 2.06284 -0.00167 0.00563 -0.00530 0.00041 2.06326 A30 2.07308 0.00188 0.00733 -0.00096 0.00652 2.07960 A31 2.13326 -0.00135 -0.00317 0.00205 -0.00112 2.13214 A32 2.07606 -0.00052 -0.00499 -0.00078 -0.00579 2.07027 A33 2.06040 0.00112 0.00539 -0.00077 0.00456 2.06495 A34 2.09355 -0.00087 -0.00080 -0.00124 -0.00210 2.09144 A35 2.12871 -0.00027 -0.00517 0.00179 -0.00333 2.12538 A36 2.07424 -0.00082 -0.01823 0.00815 -0.01007 2.06417 A37 2.06439 0.00038 0.01000 -0.00488 0.00513 2.06952 A38 2.14352 0.00043 0.00757 -0.00321 0.00439 2.14791 A39 2.07768 0.00336 0.04000 -0.01664 0.02327 2.10095 A40 2.05059 0.00532 0.01363 -0.00209 0.01148 2.06207 A41 2.08670 -0.00284 0.01628 -0.01143 0.00480 2.09150 A42 2.14584 -0.00252 -0.03058 0.01340 -0.01730 2.12854 A43 2.23470 -0.00305 -0.00026 -0.00516 -0.00542 2.22928 A44 2.03977 0.00257 0.00337 0.00148 0.00485 2.04463 A45 2.00867 0.00048 -0.00309 0.00369 0.00060 2.00928 A46 1.97358 -0.00267 -0.00432 -0.00190 -0.00624 1.96735 A47 2.18935 0.00034 0.00032 -0.00097 -0.00065 2.18870 A48 2.11817 0.00235 0.00452 0.00296 0.00750 2.12566 A49 1.95165 -0.00090 -0.00304 0.00007 -0.00301 1.94863 A50 2.09284 0.00121 0.00428 0.00050 0.00478 2.09762 A51 2.23862 -0.00031 -0.00128 -0.00042 -0.00169 2.23693 A52 1.99701 -0.00027 0.00257 -0.00223 0.00030 1.99731 A53 2.10074 -0.00054 -0.00591 0.00259 -0.00331 2.09743 A54 2.18540 0.00081 0.00333 -0.00040 0.00294 2.18834 A55 2.11519 0.00210 0.00543 0.00089 0.00631 2.12150 A56 2.08355 -0.00088 -0.00108 -0.00095 -0.00203 2.08152 A57 2.08444 -0.00122 -0.00435 0.00006 -0.00428 2.08016 A58 2.10244 0.00081 0.00283 -0.00005 0.00279 2.10523 A59 2.11260 -0.00088 -0.00434 0.00031 -0.00403 2.10857 A60 2.06813 0.00007 0.00149 -0.00026 0.00123 2.06936 A61 2.08602 0.00087 0.00299 -0.00005 0.00295 2.08897 A62 2.09602 0.00050 0.00274 0.00030 0.00304 2.09906 A63 2.10114 -0.00137 -0.00573 -0.00025 -0.00599 2.09515 A64 2.10445 -0.00205 -0.00698 0.00001 -0.00697 2.09749 A65 2.08938 0.00075 0.00249 0.00022 0.00270 2.09208 A66 2.08935 0.00130 0.00449 -0.00023 0.00426 2.09361 A67 2.08292 0.00146 0.00509 0.00004 0.00513 2.08805 A68 2.10118 -0.00147 -0.00606 -0.00016 -0.00622 2.09496 A69 2.09908 0.00001 0.00097 0.00012 0.00109 2.10017 A70 2.10609 0.00013 0.00040 -0.00002 0.00038 2.10647 A71 2.08472 -0.00103 -0.00554 0.00029 -0.00524 2.07948 A72 2.09238 0.00091 0.00514 -0.00028 0.00486 2.09724 A73 3.13790 0.00034 0.00425 -0.00519 -0.00095 3.13695 A74 3.14125 0.00001 0.00025 -0.00060 -0.00035 3.14090 D1 -0.01203 0.00025 0.00048 0.01299 0.01346 0.00143 D2 3.06062 0.00071 0.01012 0.01464 0.02474 3.08535 D3 0.00799 -0.00031 -0.00174 -0.01457 -0.01634 -0.00835 D4 3.13721 -0.00012 -0.00426 -0.00219 -0.00644 3.13076 D5 -2.91609 0.00176 0.00456 -0.00117 0.00340 -2.91269 D6 -0.81195 -0.00214 -0.00683 0.00417 -0.00269 -0.81463 D7 1.26704 0.00166 -0.00894 0.00541 -0.00352 1.26352 D8 0.00144 0.00008 -0.00038 0.00410 0.00373 0.00517 D9 3.13450 0.00010 0.00107 0.00127 0.00234 3.13683 D10 -0.00367 -0.00002 -0.00056 -0.00119 -0.00173 -0.00540 D11 -3.13785 -0.00021 -0.00495 -0.00100 -0.00593 3.13941 D12 -0.00357 0.00007 -0.00140 0.00411 0.00268 -0.00089 D13 -3.11593 0.00004 0.00351 -0.00038 0.00315 -3.11278 D14 0.00130 -0.00009 0.00113 -0.00515 -0.00403 -0.00272 D15 -3.13192 -0.00011 -0.00029 -0.00237 -0.00266 -3.13458 D16 0.00477 -0.00001 0.00130 -0.00184 -0.00055 0.00422 D17 3.13938 0.00015 0.00544 -0.00205 0.00339 -3.14042 D18 3.11434 -0.00006 -0.00446 0.00312 -0.00133 3.11301 D19 -0.03424 0.00010 -0.00033 0.00292 0.00261 -0.03164 D20 1.79349 -0.00046 -0.00530 0.00182 -0.00348 1.79001 D21 -0.33002 0.00001 -0.00088 0.00101 0.00013 -0.32989 D22 -2.40456 0.00028 -0.00129 0.00195 0.00065 -2.40391 D23 -1.31274 -0.00049 0.00090 -0.00375 -0.00284 -1.31558 D24 2.84694 -0.00002 0.00532 -0.00456 0.00077 2.84771 D25 0.77240 0.00025 0.00491 -0.00362 0.00128 0.77368 D26 0.01268 -0.00009 0.00103 -0.00744 -0.00643 0.00625 D27 -3.06313 -0.00045 -0.00804 -0.00885 -0.01691 -3.08004 D28 -0.00658 -0.00017 -0.00245 -0.00392 -0.00638 -0.01296 D29 -3.14087 -0.00004 -0.00154 0.00224 0.00069 -3.14018 D30 1.13041 0.00040 0.00435 0.00081 0.00518 1.13559 D31 -0.99521 0.00402 0.02124 -0.00037 0.02088 -0.97433 D32 -3.02004 -0.00321 0.00114 -0.01155 -0.01044 -3.03048 D33 -3.05311 -0.00005 -0.00063 0.00077 0.00017 -3.05294 D34 1.10445 0.00357 0.01626 -0.00041 0.01587 1.12032 D35 -0.92037 -0.00366 -0.00384 -0.01159 -0.01545 -0.93582 D36 -0.96677 -0.00022 -0.00311 0.00321 0.00011 -0.96666 D37 -3.09239 0.00339 0.01378 0.00202 0.01581 -3.07658 D38 1.16597 -0.00383 -0.00632 -0.00916 -0.01551 1.15046 D39 -0.14032 0.00147 0.10047 -0.01625 0.08421 -0.05611 D40 3.03991 0.00275 0.11923 -0.01947 0.09982 3.13973 D41 1.90675 0.00168 0.09100 -0.01497 0.07594 1.98269 D42 -1.19620 0.00296 0.10976 -0.01820 0.09154 -1.10466 D43 -2.29784 0.00464 0.11344 -0.00855 0.10490 -2.19294 D44 0.88239 0.00592 0.13220 -0.01177 0.12050 1.00289 D45 0.11349 0.00123 0.00802 -0.01415 -0.00610 0.10739 D46 -3.03797 0.00149 0.01895 -0.01186 0.00711 -3.03086 D47 -1.93448 -0.00054 0.00324 -0.00609 -0.00283 -1.93731 D48 1.19724 -0.00029 0.01417 -0.00380 0.01038 1.20763 D49 2.26498 -0.00070 -0.00653 -0.01631 -0.02287 2.24212 D50 -0.88648 -0.00044 0.00440 -0.01402 -0.00966 -0.89613 D51 -3.12185 0.00013 0.00959 0.00019 0.00978 -3.11207 D52 -0.02348 0.00044 -0.00828 0.00843 0.00012 -0.02335 D53 -0.01748 -0.00084 -0.00884 0.00365 -0.00505 -0.02254 D54 3.08089 -0.00052 -0.02671 0.01189 -0.01471 3.06618 D55 0.03967 0.00323 0.01838 0.01027 0.02871 0.06837 D56 -3.11312 -0.00089 -0.00755 -0.00254 -0.01007 -3.12319 D57 -3.06392 0.00464 0.03711 0.00711 0.04430 -3.01962 D58 0.06648 0.00053 0.01118 -0.00570 0.00552 0.07200 D59 3.11815 0.00114 0.01315 0.00835 0.02151 3.13967 D60 -0.05868 0.00030 -0.00157 0.00115 -0.00039 -0.05907 D61 0.01834 0.00086 0.03037 0.00031 0.03072 0.04906 D62 3.12469 0.00002 0.01565 -0.00689 0.00882 3.13351 D63 -3.08935 -0.00049 -0.00776 -0.01043 -0.01815 -3.10750 D64 0.09963 -0.00055 0.00468 -0.01164 -0.00694 0.09270 D65 0.08813 0.00033 0.00705 -0.00311 0.00395 0.09208 D66 -3.00607 0.00026 0.01948 -0.00432 0.01516 -2.99091 D67 -0.03923 -0.00056 -0.00421 0.00095 -0.00324 -0.04247 D68 3.05271 -0.00050 -0.01720 0.00219 -0.01500 3.03771 D69 3.09270 -0.00409 -0.03149 -0.00965 -0.04100 3.05169 D70 -0.03748 0.00005 -0.00494 0.00335 -0.00163 -0.03911 D71 0.08220 -0.00015 -0.00293 -0.00036 -0.00328 0.07892 D72 -3.13368 0.00015 0.00719 0.00123 0.00842 -3.12526 D73 -3.04967 -0.00041 -0.01368 -0.00260 -0.01629 -3.06596 D74 0.01763 -0.00011 -0.00356 -0.00102 -0.00459 0.01305 D75 -0.00272 0.00035 0.00276 0.01404 0.01679 0.01407 D76 3.13116 0.00020 0.00175 0.00754 0.00927 3.14043 D77 -3.13064 0.00012 0.00549 0.00035 0.00585 -3.12479 D78 0.00324 -0.00003 0.00448 -0.00615 -0.00167 0.00156 D79 -3.05230 -0.00008 0.00375 -0.00748 -0.00373 -3.05603 D80 0.08901 -0.00010 0.00337 -0.00731 -0.00394 0.08507 D81 0.09743 0.00008 0.00477 -0.00060 0.00417 0.10161 D82 -3.04444 0.00006 0.00439 -0.00043 0.00396 -3.04048 D83 -3.13955 -0.00000 0.00076 -0.00037 0.00039 -3.13916 D84 0.00752 0.00004 0.00264 -0.00084 0.00180 0.00932 D85 0.00232 0.00001 0.00114 -0.00054 0.00060 0.00292 D86 -3.13379 0.00005 0.00302 -0.00101 0.00201 -3.13178 D87 3.14058 -0.00002 -0.00110 0.00007 -0.00103 3.13955 D88 0.00041 -0.00002 -0.00155 0.00045 -0.00110 -0.00069 D89 -0.00129 -0.00004 -0.00147 0.00024 -0.00123 -0.00252 D90 -3.14146 -0.00003 -0.00192 0.00061 -0.00130 3.14042 D91 -0.00165 0.00002 0.00000 0.00036 0.00036 -0.00129 D92 -3.14113 0.00002 0.00056 0.00007 0.00063 -3.14050 D93 3.13460 -0.00003 -0.00186 0.00082 -0.00104 3.13356 D94 -0.00488 -0.00002 -0.00130 0.00053 -0.00076 -0.00564 D95 -0.00006 -0.00002 -0.00084 0.00013 -0.00072 -0.00078 D96 -3.14138 -0.00000 -0.00018 0.00015 -0.00003 -3.14141 D97 3.13941 -0.00003 -0.00139 0.00041 -0.00098 3.13843 D98 -0.00190 -0.00001 -0.00073 0.00044 -0.00029 -0.00220 D99 0.00108 0.00000 0.00052 -0.00042 0.00010 0.00118 D100 3.14133 0.00002 0.00074 -0.00017 0.00057 -3.14128 D101 -3.14079 -0.00002 -0.00015 -0.00044 -0.00059 -3.14138 D102 -0.00054 -0.00001 0.00008 -0.00019 -0.00012 -0.00065 D103 -0.00040 0.00003 0.00065 0.00023 0.00088 0.00049 D104 3.13977 0.00003 0.00109 -0.00014 0.00095 3.14072 D105 -3.14065 0.00001 0.00043 -0.00002 0.00042 -3.14023 D106 -0.00048 0.00001 0.00087 -0.00039 0.00048 -0.00000 Item Value Threshold Converged? Maximum Force 0.010237 0.000002 NO RMS Force 0.002100 0.000001 NO Maximum Displacement 0.477042 0.000006 NO RMS Displacement 0.076514 0.000004 NO Predicted change in Energy=-6.102776D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.174987 5.363647 7.713370 2 9 0 -0.317883 7.412993 1.424349 3 9 0 2.924656 10.201061 4.795236 4 8 0 2.703883 5.944648 5.041829 5 1 0 1.756765 5.757834 5.016250 6 7 0 5.177901 6.052535 1.651170 7 7 0 4.934855 8.127904 2.526771 8 7 0 4.748565 7.183948 3.476412 9 7 0 1.877757 7.732569 8.749942 10 7 0 -0.075630 9.129247 15.967173 11 6 0 5.186438 7.398067 1.455074 12 6 0 4.893726 5.958023 2.937418 13 6 0 4.407308 7.548316 4.829451 14 6 0 2.902794 7.335288 5.134563 15 6 0 2.009102 8.122472 4.108638 16 6 0 1.206584 7.413082 3.209781 17 6 0 0.447365 8.113387 2.283655 18 6 0 0.408715 9.510616 2.269266 19 6 0 1.236395 10.196532 3.135477 20 6 0 2.032025 9.516645 4.015694 21 6 0 2.552646 7.855656 6.470239 22 6 0 2.191805 7.131850 7.593143 23 6 0 1.737705 5.506420 9.337226 24 6 0 1.632211 6.848508 9.728342 25 6 0 1.268111 7.317589 11.074898 26 6 0 1.104434 6.424796 12.143515 27 6 0 0.758405 6.887529 13.403440 28 6 0 0.571847 8.261260 13.611550 29 6 0 0.735353 9.163605 12.550510 30 6 0 1.080822 8.689850 11.295443 31 6 0 0.215093 8.742756 14.909653 32 1 0 5.392435 7.855232 0.496916 33 1 0 4.786925 5.051334 3.514315 34 1 0 1.193128 6.330435 3.179274 35 1 0 -0.310234 10.005298 1.617236 36 1 0 2.573111 8.932059 6.603077 37 1 0 1.574150 4.621019 9.936130 38 1 0 1.251604 5.359555 12.004786 39 1 0 0.634317 6.192175 14.225907 40 1 0 0.590755 10.225697 12.714179 41 1 0 1.208594 9.379617 10.469096 42 1 0 4.673466 8.593731 4.966788 43 1 0 4.982011 6.931213 5.523814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.068663 0.000000 3 F 5.698954 5.445205 0.000000 4 O 2.784676 4.936929 4.269262 0.000000 5 H 2.757671 4.466035 4.599465 0.965705 0.000000 6 N 6.800171 5.666209 5.672083 4.198687 4.807784 7 N 6.492980 5.414580 3.672167 4.008660 4.681345 8 N 5.280967 5.471043 3.764161 2.857818 3.654555 9 N 2.602809 7.654232 4.777986 4.198720 4.225479 10 N 9.347207 14.645748 11.617344 11.714542 11.603741 11 C 7.236986 5.504427 4.912140 4.597861 5.209127 12 C 5.527616 5.618468 5.033100 3.037126 3.768573 13 C 4.251238 5.825844 3.039158 2.349152 3.204075 14 C 3.326757 4.913704 2.885875 1.407852 1.953392 15 C 4.542325 3.622654 2.372802 2.469105 2.545377 16 C 5.041854 2.347715 3.638442 2.784708 2.511150 17 C 6.326733 1.347057 4.099194 4.171669 3.837998 18 C 7.067909 2.375257 3.631418 5.066659 4.842162 19 C 6.722710 3.618263 2.367498 4.885307 4.848725 20 C 5.562430 4.081970 1.368540 3.776706 3.899428 21 C 2.810358 5.822103 2.906019 2.390644 2.673643 22 C 1.772365 6.665702 4.217275 2.860223 2.952550 23 C 1.687753 8.394884 6.639140 4.424475 4.328326 24 C 2.561158 8.548556 6.102914 4.891712 4.838274 25 C 3.992516 9.780469 7.105822 6.351719 6.275256 26 C 4.679563 10.858178 8.459940 7.295391 7.188065 27 C 6.058532 12.038817 9.474878 8.636576 8.521612 28 C 6.764225 12.249042 9.328769 9.129752 9.030523 29 C 6.317448 11.312179 8.124878 8.403397 8.331124 30 C 5.009199 10.051131 6.923595 7.019840 6.962893 31 C 8.188166 13.561186 10.572125 10.554499 10.448250 32 H 8.284755 5.802020 5.483466 5.615593 6.167784 33 H 4.954979 6.000371 5.623921 2.733198 3.454970 34 H 4.738855 2.556335 4.537760 2.429058 2.005003 35 H 8.055066 2.599482 4.539000 6.107505 5.819513 36 H 3.758299 6.122468 2.236568 3.373310 3.641447 37 H 2.419332 9.155617 7.706460 5.194465 5.052813 38 H 4.389636 10.891535 8.844031 7.136821 7.018080 39 H 6.743387 12.894842 10.500208 9.417625 9.287966 40 H 7.152441 11.670355 8.255747 9.036462 8.976607 41 H 4.965477 9.381108 5.984340 6.594705 6.568967 42 H 4.921336 6.233504 2.381444 3.301898 4.068403 43 H 3.889833 6.717633 3.931341 2.528930 3.469388 6 7 8 9 10 6 N 0.000000 7 N 2.265591 0.000000 8 N 2.189962 1.351877 0.000000 9 N 8.006624 6.944782 6.029316 0.000000 10 N 15.556789 14.378875 13.530564 7.606237 0.000000 11 C 1.359773 1.320792 2.079276 8.017130 15.533427 12 C 1.320653 2.208779 1.347026 6.784579 14.301247 13 C 3.596199 2.432398 1.442199 4.669350 12.109704 14 C 4.353803 3.399719 2.485808 3.778822 11.376938 15 C 4.512767 3.326012 2.963983 4.659504 12.082407 16 C 4.477914 3.857132 3.559385 5.589806 12.936009 17 C 5.198568 4.494093 4.559259 6.633544 13.731138 18 C 5.923301 4.739635 5.069998 6.878859 13.711772 19 C 5.908583 4.281163 4.639746 6.164793 12.942678 20 C 5.242859 3.545690 3.621035 5.061603 12.142081 21 C 5.776386 4.615189 3.773096 2.380688 9.935876 22 C 6.737116 5.846757 4.846361 1.340774 8.902541 23 C 8.438522 7.967197 6.799156 2.306568 7.769765 24 C 8.856986 8.025393 6.993627 1.341314 6.858681 25 C 10.280734 9.336600 8.358734 2.439118 5.387216 26 C 11.261484 10.490685 9.432640 3.718149 4.829799 27 C 12.583521 11.716790 10.703043 4.860255 3.506229 28 C 13.005571 11.913267 11.014836 5.061634 2.592603 29 C 12.174178 10.917135 10.117518 4.218681 3.511760 30 C 10.805253 9.594736 8.766831 2.833914 4.832754 31 C 14.410210 13.266121 12.397632 6.459642 1.162860 32 H 2.151289 2.098581 3.121311 8.971090 16.457573 33 H 2.150948 3.234565 2.133296 6.562322 13.976676 34 H 4.276768 4.202044 3.668502 5.785070 13.151937 35 H 6.763513 5.644716 6.083420 7.799237 14.378567 36 H 6.292692 4.779201 4.191005 2.555646 9.733500 37 H 9.147504 8.859525 7.640254 3.343795 7.708396 38 H 11.094746 10.538636 9.396293 4.076428 5.627845 39 H 13.371151 12.613938 11.552589 5.822812 3.487466 40 H 12.682561 11.271877 10.577144 4.856669 3.496890 41 H 10.226471 8.861847 8.139410 2.473063 5.651616 42 H 4.207786 2.497800 2.052889 4.782243 11.993713 43 H 3.975905 3.227469 2.076109 4.548238 11.809947 11 12 13 14 15 11 C 0.000000 12 C 2.087284 0.000000 13 C 3.466416 2.519012 0.000000 14 C 4.331006 3.269269 1.549851 0.000000 15 C 4.202574 3.791787 2.569167 1.571898 0.000000 16 C 4.349536 3.973209 3.589742 2.566703 1.398289 17 C 4.863850 4.984287 4.741469 3.842167 2.402013 18 C 5.287004 5.760440 5.137501 4.377489 2.805615 19 C 5.124257 5.601809 4.465119 3.867809 2.417819 20 C 4.582082 4.692100 3.190375 2.601619 1.397456 21 C 5.683144 4.643543 2.495278 1.475607 2.437988 22 C 6.834807 5.509448 3.566495 2.567393 3.627187 23 C 8.809110 7.149962 5.622825 4.729119 5.852821 24 C 9.021170 7.585980 5.673626 4.791048 5.774608 25 C 10.387531 9.011775 6.993812 6.161176 7.051644 26 C 11.482717 9.966385 8.103506 7.293045 8.261947 27 C 12.752709 11.291699 9.341542 8.554134 9.459528 28 C 13.031480 11.743961 9.609595 8.840251 9.611987 29 C 12.084618 10.953509 8.700986 7.939572 8.600674 30 C 10.740468 9.584242 7.360547 6.565886 7.268685 31 C 14.406532 13.152139 10.982342 10.235091 10.966547 32 H 1.081434 3.131161 4.453710 5.289275 4.956096 33 H 3.147577 1.079954 2.847562 3.375145 4.183468 34 H 4.478753 3.727145 3.812777 2.784931 2.177367 35 H 6.085832 6.723430 6.213718 5.461144 3.889915 36 H 5.973654 5.259961 2.902545 2.194287 2.682491 37 H 9.627510 7.860606 6.532536 5.673412 6.812416 38 H 11.442678 9.789809 8.138462 7.336887 8.399801 39 H 13.611398 12.067616 10.216064 9.439556 10.391112 40 H 12.485321 11.502767 9.159879 8.435079 8.971655 41 H 10.049994 9.056140 6.737287 5.958761 6.532737 42 H 3.744982 3.333739 1.087472 2.178785 2.838545 43 H 4.100535 2.764839 1.092355 2.153587 3.501429 16 17 18 19 20 16 C 0.000000 17 C 1.387281 0.000000 18 C 2.433272 1.397838 0.000000 19 C 2.784601 2.384883 1.380528 0.000000 20 C 2.399129 2.735003 2.384362 1.367500 0.000000 21 C 3.555044 4.693199 4.998350 4.281688 3.009106 22 C 4.501512 5.674252 6.097672 5.493256 4.302431 23 C 6.439179 7.629817 8.231394 7.791672 6.669874 24 C 6.556793 7.643765 8.013837 7.404850 6.317685 25 C 7.865937 8.865262 9.115212 8.445338 7.433154 26 C 8.988812 10.024965 10.368563 9.766686 8.745366 27 C 10.217032 11.191474 11.444330 10.798566 9.831791 28 C 10.455577 11.329544 11.412051 10.674034 9.787163 29 C 9.515020 10.324447 10.292283 9.484768 8.639969 30 C 8.186811 9.052397 9.088303 8.299357 7.388039 31 C 11.816856 12.643808 12.665169 11.907466 11.071517 32 H 5.007642 5.264294 5.542471 5.451272 5.141444 33 H 4.299934 5.451831 6.372132 6.262815 5.270660 34 H 1.083161 2.130073 3.399554 3.866587 3.399306 35 H 3.399488 2.144155 1.089376 2.175704 3.387855 36 H 3.960951 4.883280 4.878653 3.925551 2.707224 37 H 7.292084 8.486851 9.167726 8.800529 7.695997 38 H 9.031672 10.135619 10.617067 10.102535 9.039692 39 H 11.098339 12.097247 12.410649 11.806566 10.828394 40 H 9.930943 10.643225 10.470945 9.600481 8.845544 41 H 7.520965 8.317707 8.239793 7.379030 6.507166 42 H 4.062053 5.028903 5.128879 4.211428 2.955260 43 H 4.454300 5.697295 6.177413 5.513266 4.202535 21 22 23 24 25 21 C 0.000000 22 C 1.383841 0.000000 23 C 3.795083 2.426943 0.000000 24 C 3.532249 2.225422 1.401891 0.000000 25 C 4.810659 3.606984 2.553499 1.471673 0.000000 26 C 6.027499 4.731616 3.019885 2.508215 1.402074 27 C 7.226745 5.989481 4.404609 3.777751 2.422159 28 C 7.422022 6.334118 5.217107 4.266092 2.794619 29 C 6.479428 5.552006 4.970403 3.758811 2.422609 30 C 5.113193 4.167574 3.794777 2.479995 1.402433 31 C 8.801978 7.748144 6.621492 5.695822 4.224369 32 H 6.613999 7.818168 9.850129 10.018583 11.366302 33 H 4.646903 5.263081 6.588713 7.196956 8.641781 34 H 3.873633 4.595852 6.236660 6.584184 7.957448 35 H 6.030645 7.087197 9.166908 8.917873 9.958028 36 H 1.084761 2.089588 4.461892 3.872178 4.930186 37 H 4.840737 3.489321 1.081375 2.237913 2.943118 38 H 6.209223 4.846401 2.715463 2.746641 2.167686 39 H 8.160732 6.877668 5.058352 4.653456 3.405452 40 H 6.960812 6.193566 5.915309 4.626582 3.406339 41 H 4.485509 3.780248 4.069735 2.671083 2.150000 42 H 2.702405 3.897881 6.103352 5.913326 7.108726 43 H 2.766248 3.479602 5.205542 5.376436 6.690059 26 27 28 29 30 26 C 0.000000 27 C 1.386098 0.000000 28 C 2.410679 1.401873 0.000000 29 C 2.793374 2.430749 1.402415 0.000000 30 C 2.418730 2.792125 2.409792 1.385275 0.000000 31 C 3.716905 2.450660 1.429750 2.452212 3.716827 32 H 12.493053 13.747328 13.978431 12.988048 11.657391 33 H 9.482101 10.834914 11.402835 10.722818 9.355210 34 H 8.965176 10.248556 10.627627 9.800840 8.452908 35 H 11.208203 12.238344 12.152502 11.015361 9.865755 36 H 6.256184 7.329270 7.319408 6.229200 4.929898 37 H 2.889082 4.221936 5.269220 5.307886 4.318159 38 H 1.084272 2.129363 3.385802 3.877516 3.409282 39 H 2.147435 1.084144 2.159270 3.412705 3.876257 40 H 3.877676 3.412704 2.159779 1.084313 2.147511 41 H 3.397866 3.876022 3.395760 2.145437 1.083953 42 H 8.303474 9.455999 9.574221 8.564247 7.277925 43 H 7.688466 8.940317 9.307526 8.508357 7.184969 31 32 33 34 35 31 C 0.000000 32 H 15.340129 0.000000 33 H 12.821153 4.163314 0.000000 34 H 12.015725 5.210972 3.829324 0.000000 35 H 13.362572 6.196639 7.356745 4.266694 0.000000 36 H 8.636857 6.811266 5.431523 4.516107 5.858679 37 H 6.600885 10.683548 7.193525 6.980142 10.086890 38 H 4.578063 12.482225 9.202260 8.878946 11.485794 39 H 2.673709 14.625000 11.544863 11.061622 13.206463 40 H 2.675882 13.339294 11.358669 10.317477 11.135641 41 H 4.594691 10.921202 8.939098 7.901851 9.002985 42 H 10.897700 4.587162 3.830291 4.520007 6.168410 43 H 10.681722 5.127569 2.758639 4.495935 7.260799 36 37 38 39 40 36 H 0.000000 37 H 5.540057 0.000000 38 H 6.609662 2.220092 0.000000 39 H 8.329071 4.664119 2.451057 0.000000 40 H 6.553534 6.332222 4.961784 4.307727 0.000000 41 H 4.124115 4.802285 4.303614 4.960162 2.477493 42 H 2.683914 7.076903 8.467730 10.383327 8.908081 43 H 3.312249 6.034820 7.641272 9.755770 9.046442 41 42 43 41 H 0.000000 42 H 6.549683 0.000000 43 H 6.684997 1.780294 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3152206 0.0582796 0.0551252 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2800.5045990883 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.97D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-76523.chk" B after Tr= 0.031296 -0.008705 0.003899 Rot= 0.999999 0.000044 -0.000150 -0.001398 Ang= 0.16 deg. B after Tr= 0.022229 -0.020025 0.010076 Rot= 0.999999 0.000583 -0.000319 -0.000756 Ang= 0.12 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37382700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1770. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1931 42. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1770. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2328 1588. Error on total polarization charges = 0.00857 SCF Done: E(RAPF) = -1753.54135471 A.U. after 13 cycles NFock= 13 Conv=0.38D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000504672 -0.000496826 -0.000293874 2 9 0.000218293 0.000510564 0.000403421 3 9 0.000557984 -0.001026522 0.001067997 4 8 0.001210272 -0.000692488 -0.000429492 5 1 -0.001299437 0.000130950 -0.000451990 6 7 -0.000445371 0.000822433 0.000696357 7 7 -0.000477824 -0.000828005 -0.000436266 8 7 -0.000116564 0.000466659 0.001616724 9 7 -0.000300890 -0.000481157 0.000589693 10 7 0.000121266 0.000024927 -0.000432806 11 6 0.000665141 0.000262431 -0.001006868 12 6 0.000258172 -0.000248989 -0.000401672 13 6 -0.000270653 -0.000114387 -0.000777927 14 6 -0.000141676 0.001100580 -0.000835035 15 6 0.000574517 0.000190728 0.000945926 16 6 -0.000479857 -0.000079089 0.000428407 17 6 -0.000244259 0.000051654 -0.000415698 18 6 0.000111302 -0.000246190 -0.000086802 19 6 -0.000520709 -0.000776213 -0.000185703 20 6 0.000580329 -0.000631396 -0.000488929 21 6 -0.000021740 0.000577911 0.000471820 22 6 0.000723260 0.000640396 -0.000335603 23 6 0.000540669 0.000021771 0.000782887 24 6 -0.000473296 0.000303603 -0.000384074 25 6 0.000056296 -0.000264456 -0.000151225 26 6 -0.000095680 0.000616694 0.000041400 27 6 0.000083816 0.000282652 -0.000481566 28 6 -0.000062630 0.000339961 0.000177920 29 6 0.000108501 -0.000725608 -0.000099340 30 6 0.000023917 -0.000068029 0.000056073 31 6 -0.000203245 -0.000154966 0.000739777 32 1 0.000060483 0.000065389 -0.000224932 33 1 -0.000092988 -0.000221280 0.000023731 34 1 0.000204019 -0.000102237 -0.000355175 35 1 -0.000030700 0.000053009 -0.000038979 36 1 -0.000162636 0.000410421 -0.000259488 37 1 -0.000058567 0.000025364 0.000227607 38 1 0.000085930 -0.000246115 -0.000113872 39 1 -0.000049141 0.000013812 0.000245443 40 1 -0.000052543 0.000132063 0.000170358 41 1 0.000076436 -0.000052786 -0.000232115 42 1 -0.000164920 0.000601376 -0.000139475 43 1 0.000009395 -0.000188609 0.000373365 ------------------------------------------------------------------- Cartesian Forces: Max 0.001616724 RMS 0.000471312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002981047 RMS 0.000513392 Search for a local minimum. Step number 4 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 4 DE= -2.70D-04 DEPred=-6.10D-04 R= 4.42D-01 Trust test= 4.42D-01 RLast= 1.65D-01 DXMaxT set to 2.52D-01 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00883 0.01120 0.01134 0.01176 Eigenvalues --- 0.01414 0.01510 0.01551 0.01614 0.01688 Eigenvalues --- 0.01692 0.01732 0.01784 0.01820 0.01950 Eigenvalues --- 0.02032 0.02067 0.02067 0.02095 0.02129 Eigenvalues --- 0.02137 0.02171 0.02172 0.02176 0.02203 Eigenvalues --- 0.02204 0.02206 0.02216 0.02251 0.02260 Eigenvalues --- 0.02279 0.02315 0.02448 0.02460 0.02510 Eigenvalues --- 0.02549 0.03264 0.04378 0.05488 0.06584 Eigenvalues --- 0.07210 0.07594 0.09456 0.11892 0.12886 Eigenvalues --- 0.15981 0.15996 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16007 0.16010 0.16170 Eigenvalues --- 0.16297 0.17136 0.19632 0.22002 0.22133 Eigenvalues --- 0.22223 0.22983 0.23469 0.23604 0.23684 Eigenvalues --- 0.23865 0.24086 0.24688 0.24963 0.24971 Eigenvalues --- 0.24988 0.24998 0.24999 0.25000 0.25327 Eigenvalues --- 0.26309 0.26768 0.27618 0.28028 0.34297 Eigenvalues --- 0.34350 0.34944 0.34949 0.35036 0.35294 Eigenvalues --- 0.35350 0.35367 0.35433 0.35506 0.35524 Eigenvalues --- 0.35648 0.35786 0.35805 0.35899 0.38138 Eigenvalues --- 0.39731 0.40984 0.41584 0.42214 0.42352 Eigenvalues --- 0.43743 0.44096 0.44823 0.45356 0.45581 Eigenvalues --- 0.46478 0.46599 0.46638 0.47299 0.48129 Eigenvalues --- 0.48291 0.49635 0.51527 0.52035 0.52208 Eigenvalues --- 0.53795 0.53931 0.54200 0.55547 0.57219 Eigenvalues --- 0.59434 0.63224 1.26320 RFO step: Lambda=-1.38153587D-04 EMin= 2.30135759D-03 Quartic linear search produced a step of -0.24919. Iteration 1 RMS(Cart)= 0.02221129 RMS(Int)= 0.00009029 Iteration 2 RMS(Cart)= 0.00017244 RMS(Int)= 0.00000490 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000490 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34928 0.00066 0.00191 -0.00101 0.00090 3.35019 R2 3.18939 0.00075 0.00295 -0.00215 0.00080 3.19019 R3 2.54557 -0.00065 -0.00171 0.00144 -0.00027 2.54530 R4 2.58617 0.00046 -0.00307 0.00485 0.00178 2.58794 R5 1.82492 0.00126 0.00078 0.00081 0.00159 1.82651 R6 2.66045 0.00063 0.00206 -0.00224 -0.00018 2.66028 R7 2.56960 -0.00031 0.00001 -0.00052 -0.00051 2.56909 R8 2.49567 0.00006 -0.00035 -0.00005 -0.00041 2.49527 R9 2.55468 0.00058 0.00072 -0.00065 0.00007 2.55474 R10 2.49594 0.00005 -0.00020 0.00030 0.00010 2.49603 R11 2.54551 0.00025 0.00049 0.00005 0.00054 2.54605 R12 2.72536 -0.00037 -0.00070 0.00019 -0.00052 2.72484 R13 2.53370 0.00030 -0.00121 0.00212 0.00091 2.53461 R14 2.53472 -0.00045 0.00115 -0.00207 -0.00092 2.53380 R15 2.19749 -0.00042 -0.00007 -0.00017 -0.00024 2.19724 R16 2.04361 0.00024 0.00019 0.00011 0.00030 2.04392 R17 2.04082 0.00021 0.00020 0.00017 0.00037 2.04118 R18 2.92879 -0.00041 -0.00098 0.00063 -0.00035 2.92844 R19 2.05502 0.00052 0.00039 0.00044 0.00083 2.05585 R20 2.06425 0.00035 0.00029 0.00051 0.00080 2.06505 R21 2.97046 -0.00242 -0.00005 -0.00613 -0.00618 2.96428 R22 2.78849 0.00101 -0.00017 0.00218 0.00201 2.79051 R23 2.64238 0.00020 -0.00016 0.00072 0.00057 2.64295 R24 2.64081 -0.00232 -0.00027 -0.00310 -0.00337 2.63744 R25 2.62158 0.00025 0.00030 0.00002 0.00032 2.62191 R26 2.04688 0.00011 0.00015 0.00003 0.00018 2.04706 R27 2.64153 -0.00031 0.00120 -0.00245 -0.00125 2.64028 R28 2.60882 -0.00013 -0.00277 0.00350 0.00072 2.60954 R29 2.05862 0.00007 -0.00018 0.00040 0.00021 2.05884 R30 2.58420 0.00003 -0.00148 0.00205 0.00056 2.58476 R31 2.61508 0.00045 0.00089 -0.00049 0.00040 2.61548 R32 2.04990 0.00037 0.00012 0.00046 0.00058 2.05049 R33 2.64919 -0.00019 -0.00204 0.00241 0.00037 2.64956 R34 2.04350 0.00011 0.00000 0.00027 0.00027 2.04378 R35 2.78106 -0.00013 0.00006 -0.00033 -0.00027 2.78079 R36 2.64954 -0.00025 -0.00006 -0.00038 -0.00044 2.64910 R37 2.65021 -0.00022 0.00015 -0.00075 -0.00060 2.64961 R38 2.61935 0.00008 -0.00027 0.00065 0.00038 2.61972 R39 2.04898 0.00027 0.00027 0.00025 0.00053 2.04950 R40 2.64916 -0.00021 0.00017 -0.00073 -0.00056 2.64860 R41 2.04873 0.00018 0.00018 0.00018 0.00037 2.04910 R42 2.65018 -0.00017 -0.00005 -0.00029 -0.00034 2.64984 R43 2.70184 0.00026 -0.00009 0.00071 0.00062 2.70245 R44 2.61779 0.00019 -0.00014 0.00066 0.00052 2.61831 R45 2.04906 0.00016 0.00021 0.00008 0.00029 2.04934 R46 2.04837 0.00015 0.00007 0.00029 0.00036 2.04874 A1 1.55413 0.00011 -0.00065 0.00165 0.00098 1.55511 A2 1.90858 -0.00065 -0.00183 -0.00113 -0.00296 1.90562 A3 1.78505 0.00086 0.00145 -0.00089 0.00056 1.78562 A4 1.78277 0.00088 0.00161 -0.00095 0.00066 1.78343 A5 1.91724 -0.00068 -0.00113 0.00042 -0.00071 1.91653 A6 2.11207 0.00013 -0.00025 0.00001 -0.00024 2.11183 A7 2.25342 0.00055 0.00132 -0.00043 0.00089 2.25431 A8 1.95727 0.00059 0.00005 0.00181 0.00186 1.95912 A9 2.01371 -0.00092 -0.00174 0.00118 -0.00057 2.01314 A10 2.14991 0.00042 0.00072 -0.00052 0.00020 2.15011 A11 2.11952 0.00050 0.00102 -0.00062 0.00040 2.11992 A12 1.92599 -0.00014 -0.00019 0.00025 0.00005 1.92604 A13 2.21634 -0.00001 0.00019 -0.00095 -0.00077 2.21558 A14 2.14085 0.00015 0.00001 0.00070 0.00071 2.14157 A15 1.96024 0.00025 0.00059 0.00025 0.00084 1.96108 A16 1.87910 -0.00016 -0.00034 -0.00178 -0.00211 1.87699 A17 1.90619 0.00017 0.00105 0.00085 0.00190 1.90809 A18 1.92289 -0.00029 -0.00060 -0.00183 -0.00243 1.92046 A19 1.88382 -0.00013 -0.00060 0.00114 0.00054 1.88436 A20 1.91138 0.00016 -0.00010 0.00144 0.00134 1.91272 A21 1.83377 0.00029 0.00044 0.00271 0.00316 1.83693 A22 1.95125 -0.00007 -0.00097 0.00128 0.00032 1.95158 A23 1.95458 0.00081 0.00141 0.00416 0.00557 1.96015 A24 1.93327 -0.00037 -0.00174 -0.00166 -0.00342 1.92986 A25 1.93914 -0.00025 0.00147 -0.00310 -0.00164 1.93750 A26 1.85382 -0.00042 -0.00063 -0.00339 -0.00404 1.84978 A27 2.08494 0.00224 0.00115 0.00423 0.00537 2.09032 A28 2.13376 -0.00298 -0.00309 -0.00320 -0.00629 2.12746 A29 2.06326 0.00073 0.00181 -0.00101 0.00081 2.06406 A30 2.07960 -0.00057 0.00087 -0.00248 -0.00159 2.07801 A31 2.13214 0.00042 -0.00080 0.00254 0.00173 2.13387 A32 2.07027 0.00015 -0.00026 -0.00014 -0.00041 2.06986 A33 2.06495 0.00029 0.00070 -0.00019 0.00051 2.06546 A34 2.09144 -0.00023 0.00025 -0.00134 -0.00110 2.09035 A35 2.12538 -0.00006 -0.00093 0.00138 0.00046 2.12584 A36 2.06417 -0.00010 -0.00369 0.00484 0.00115 2.06532 A37 2.06952 0.00008 0.00212 -0.00280 -0.00067 2.06885 A38 2.14791 0.00002 0.00148 -0.00208 -0.00059 2.14732 A39 2.10095 0.00004 0.00781 -0.01028 -0.00249 2.09846 A40 2.06207 -0.00189 0.00178 -0.00676 -0.00499 2.05707 A41 2.09150 0.00194 0.00434 -0.00070 0.00364 2.09514 A42 2.12854 -0.00004 -0.00609 0.00776 0.00165 2.13019 A43 2.22928 0.00165 0.00126 0.00264 0.00390 2.23317 A44 2.04463 -0.00108 -0.00006 -0.00321 -0.00328 2.04135 A45 2.00928 -0.00057 -0.00120 0.00057 -0.00063 2.00864 A46 1.96735 -0.00063 0.00009 -0.00211 -0.00203 1.96531 A47 2.18870 0.00117 0.00027 0.00258 0.00285 2.19155 A48 2.12566 -0.00054 -0.00033 -0.00025 -0.00058 2.12508 A49 1.94863 -0.00019 -0.00028 -0.00031 -0.00060 1.94804 A50 2.09762 0.00030 0.00026 0.00103 0.00130 2.09892 A51 2.23693 -0.00012 -0.00001 -0.00074 -0.00075 2.23618 A52 1.99731 0.00011 0.00080 -0.00098 -0.00019 1.99713 A53 2.09743 -0.00021 -0.00118 0.00110 -0.00008 2.09735 A54 2.18834 0.00009 0.00040 -0.00009 0.00031 2.18865 A55 2.12150 0.00034 0.00027 0.00093 0.00121 2.12271 A56 2.08152 -0.00014 0.00014 -0.00070 -0.00056 2.08096 A57 2.08016 -0.00020 -0.00041 -0.00023 -0.00064 2.07951 A58 2.10523 0.00014 0.00027 0.00015 0.00042 2.10565 A59 2.10857 -0.00016 -0.00047 -0.00013 -0.00061 2.10797 A60 2.06936 0.00002 0.00020 -0.00002 0.00019 2.06955 A61 2.08897 0.00019 0.00028 0.00029 0.00057 2.08955 A62 2.09906 0.00008 0.00017 0.00043 0.00060 2.09965 A63 2.09515 -0.00027 -0.00046 -0.00072 -0.00117 2.09398 A64 2.09749 -0.00040 -0.00064 -0.00063 -0.00127 2.09622 A65 2.09208 0.00008 0.00017 0.00019 0.00036 2.09244 A66 2.09361 0.00032 0.00046 0.00044 0.00091 2.09452 A67 2.08805 0.00028 0.00045 0.00051 0.00096 2.08901 A68 2.09496 -0.00030 -0.00051 -0.00072 -0.00123 2.09373 A69 2.10017 0.00001 0.00006 0.00022 0.00028 2.10045 A70 2.10647 -0.00001 0.00004 -0.00008 -0.00004 2.10642 A71 2.07948 -0.00020 -0.00058 -0.00031 -0.00089 2.07859 A72 2.09724 0.00021 0.00054 0.00039 0.00093 2.09817 A73 3.13695 0.00038 0.00168 0.01143 0.01311 3.15006 A74 3.14090 0.00003 0.00017 0.00091 0.00108 3.14199 D1 0.00143 -0.00031 -0.00319 -0.00629 -0.00948 -0.00805 D2 3.08535 -0.00019 -0.00272 -0.00205 -0.00477 3.08058 D3 -0.00835 0.00034 0.00348 0.00663 0.01012 0.00177 D4 3.13076 0.00007 0.00016 0.00251 0.00267 3.13343 D5 -2.91269 0.00047 0.00070 0.01128 0.01199 -2.90070 D6 -0.81463 0.00016 -0.00165 0.01166 0.01000 -0.80463 D7 1.26352 0.00013 -0.00216 0.01104 0.00887 1.27239 D8 0.00517 -0.00020 -0.00106 -0.00338 -0.00444 0.00073 D9 3.13683 0.00000 -0.00022 0.00093 0.00071 3.13754 D10 -0.00540 0.00007 0.00024 0.00112 0.00136 -0.00404 D11 3.13941 0.00001 -0.00020 -0.00006 -0.00026 3.13914 D12 -0.00089 -0.00017 -0.00115 -0.00313 -0.00427 -0.00516 D13 -3.11278 -0.00012 0.00041 -0.00301 -0.00259 -3.11537 D14 -0.00272 0.00023 0.00139 0.00409 0.00547 0.00275 D15 -3.13458 0.00003 0.00056 -0.00014 0.00042 -3.13415 D16 0.00422 0.00006 0.00058 0.00130 0.00188 0.00610 D17 -3.14042 0.00012 0.00100 0.00241 0.00342 -3.13700 D18 3.11301 -0.00001 -0.00119 0.00118 -0.00001 3.11300 D19 -0.03164 0.00005 -0.00076 0.00229 0.00153 -0.03010 D20 1.79001 -0.00023 -0.00094 -0.00472 -0.00565 1.78435 D21 -0.32989 0.00008 -0.00033 -0.00139 -0.00172 -0.33161 D22 -2.40391 -0.00012 -0.00060 -0.00256 -0.00316 -2.40707 D23 -1.31558 -0.00014 0.00101 -0.00459 -0.00358 -1.31916 D24 2.84771 0.00017 0.00162 -0.00126 0.00035 2.84806 D25 0.77368 -0.00003 0.00135 -0.00243 -0.00108 0.77260 D26 0.00625 0.00019 0.00195 0.00412 0.00606 0.01231 D27 -3.08004 0.00001 0.00148 -0.00006 0.00142 -3.07862 D28 -0.01296 0.00007 0.00076 0.00105 0.00180 -0.01116 D29 -3.14018 -0.00004 -0.00069 -0.00106 -0.00176 3.14124 D30 1.13559 -0.00019 0.00019 0.00454 0.00473 1.14032 D31 -0.97433 -0.00008 0.00202 0.00227 0.00429 -0.97004 D32 -3.03048 0.00083 0.00299 0.00951 0.01250 -3.01798 D33 -3.05294 -0.00043 -0.00026 0.00120 0.00095 -3.05199 D34 1.12032 -0.00032 0.00158 -0.00107 0.00051 1.12083 D35 -0.93582 0.00060 0.00254 0.00617 0.00871 -0.92711 D36 -0.96666 -0.00047 -0.00108 0.00257 0.00149 -0.96517 D37 -3.07658 -0.00036 0.00075 0.00030 0.00105 -3.07553 D38 1.15046 0.00055 0.00172 0.00754 0.00925 1.15971 D39 -0.05611 0.00022 0.01318 0.00185 0.01503 -0.04107 D40 3.13973 0.00027 0.01568 0.00168 0.01736 -3.12609 D41 1.98269 0.00030 0.01202 0.00497 0.01698 1.99968 D42 -1.10466 0.00036 0.01452 0.00480 0.01931 -1.08534 D43 -2.19294 -0.00046 0.01244 -0.00180 0.01064 -2.18230 D44 1.00289 -0.00041 0.01493 -0.00197 0.01297 1.01586 D45 0.10739 0.00032 0.00425 0.00210 0.00635 0.11374 D46 -3.03086 0.00037 0.00467 0.00514 0.00981 -3.02104 D47 -1.93731 -0.00041 0.00181 -0.00194 -0.00013 -1.93744 D48 1.20763 -0.00036 0.00223 0.00110 0.00334 1.21096 D49 2.24212 0.00044 0.00348 0.00393 0.00740 2.24952 D50 -0.89613 0.00049 0.00390 0.00697 0.01087 -0.88526 D51 -3.11207 0.00013 0.00082 0.00212 0.00295 -3.10912 D52 -0.02335 -0.00007 -0.00285 0.00019 -0.00266 -0.02601 D53 -0.02254 -0.00004 -0.00175 0.00220 0.00048 -0.02206 D54 3.06618 -0.00024 -0.00542 0.00028 -0.00513 3.06105 D55 0.06837 -0.00027 -0.00090 -0.00760 -0.00849 0.05989 D56 -3.12319 0.00007 -0.00006 -0.00083 -0.00088 -3.12408 D57 -3.01962 -0.00026 0.00158 -0.00792 -0.00633 -3.02595 D58 0.07200 0.00008 0.00243 -0.00116 0.00127 0.07327 D59 3.13967 0.00001 -0.00089 0.00310 0.00222 -3.14130 D60 -0.05907 -0.00000 -0.00044 -0.00007 -0.00050 -0.05957 D61 0.04906 0.00020 0.00267 0.00487 0.00755 0.05661 D62 3.13351 0.00018 0.00313 0.00170 0.00483 3.13834 D63 -3.10750 -0.00003 0.00189 -0.00566 -0.00377 -3.11127 D64 0.09270 0.00000 0.00332 -0.00501 -0.00169 0.09101 D65 0.09208 -0.00003 0.00141 -0.00248 -0.00107 0.09101 D66 -2.99091 0.00000 0.00285 -0.00183 0.00101 -2.98989 D67 -0.04247 0.00006 -0.00062 0.00338 0.00276 -0.03971 D68 3.03771 0.00002 -0.00211 0.00269 0.00058 3.03828 D69 3.05169 0.00015 -0.00049 0.00506 0.00460 3.05629 D70 -0.03911 -0.00009 -0.00127 -0.00165 -0.00293 -0.04203 D71 0.07892 0.00001 -0.00018 0.00051 0.00033 0.07925 D72 -3.12526 0.00014 0.00035 0.00507 0.00542 -3.11984 D73 -3.06596 -0.00004 -0.00059 -0.00249 -0.00309 -3.06904 D74 0.01305 0.00009 -0.00007 0.00207 0.00200 0.01505 D75 0.01407 -0.00032 -0.00324 -0.00596 -0.00920 0.00488 D76 3.14043 -0.00020 -0.00172 -0.00371 -0.00542 3.13501 D77 -3.12479 -0.00003 0.00041 -0.00143 -0.00102 -3.12581 D78 0.00156 0.00009 0.00194 0.00082 0.00276 0.00432 D79 -3.05603 0.00005 0.00220 -0.00130 0.00091 -3.05512 D80 0.08507 0.00004 0.00213 -0.00163 0.00050 0.08557 D81 0.10161 -0.00007 0.00058 -0.00365 -0.00306 0.09854 D82 -3.04048 -0.00008 0.00051 -0.00398 -0.00348 -3.04395 D83 -3.13916 0.00000 0.00016 -0.00011 0.00005 -3.13911 D84 0.00932 0.00001 0.00045 -0.00016 0.00029 0.00961 D85 0.00292 0.00002 0.00024 0.00023 0.00047 0.00339 D86 -3.13178 0.00002 0.00053 0.00017 0.00070 -3.13108 D87 3.13955 -0.00000 -0.00012 -0.00002 -0.00014 3.13942 D88 -0.00069 -0.00000 -0.00025 0.00017 -0.00008 -0.00077 D89 -0.00252 -0.00002 -0.00019 -0.00035 -0.00054 -0.00306 D90 3.14042 -0.00002 -0.00033 -0.00016 -0.00049 3.13994 D91 -0.00129 -0.00000 -0.00009 0.00007 -0.00002 -0.00131 D92 -3.14050 0.00000 0.00003 0.00000 0.00004 -3.14046 D93 3.13356 -0.00001 -0.00037 0.00012 -0.00025 3.13331 D94 -0.00564 -0.00001 -0.00025 0.00006 -0.00019 -0.00584 D95 -0.00078 -0.00001 -0.00011 -0.00025 -0.00035 -0.00113 D96 -3.14141 -0.00001 -0.00005 -0.00012 -0.00017 -3.14158 D97 3.13843 -0.00001 -0.00023 -0.00018 -0.00041 3.13802 D98 -0.00220 -0.00001 -0.00017 -0.00005 -0.00023 -0.00242 D99 0.00118 0.00001 0.00015 0.00013 0.00028 0.00146 D100 -3.14128 0.00001 0.00011 0.00016 0.00026 -3.14102 D101 -3.14138 0.00001 0.00010 -0.00000 0.00010 -3.14128 D102 -0.00065 0.00000 0.00005 0.00003 0.00008 -0.00057 D103 0.00049 0.00000 0.00000 0.00017 0.00017 0.00066 D104 3.14072 0.00000 0.00013 -0.00002 0.00011 3.14083 D105 -3.14023 0.00001 0.00004 0.00014 0.00019 -3.14005 D106 -0.00000 0.00001 0.00018 -0.00005 0.00013 0.00013 Item Value Threshold Converged? Maximum Force 0.002981 0.000002 NO RMS Force 0.000513 0.000001 NO Maximum Displacement 0.086127 0.000006 NO RMS Displacement 0.022208 0.000004 NO Predicted change in Energy=-1.003244D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.181772 5.343262 7.726902 2 9 0 -0.341956 7.439056 1.441135 3 9 0 2.959249 10.162389 4.807896 4 8 0 2.703901 5.923356 5.029440 5 1 0 1.755696 5.739586 4.992688 6 7 0 5.180875 6.082799 1.630212 7 7 0 4.923392 8.144799 2.531366 8 7 0 4.746889 7.188286 3.470301 9 7 0 1.873080 7.716104 8.748741 10 7 0 -0.089209 9.170789 15.949784 11 6 0 5.182247 7.430432 1.450948 12 6 0 4.899302 5.970075 2.915345 13 6 0 4.405401 7.534258 4.827813 14 6 0 2.902072 7.313304 5.132186 15 6 0 2.011058 8.106101 4.113283 16 6 0 1.193308 7.409686 3.217549 17 6 0 0.440779 8.124311 2.296661 18 6 0 0.423639 9.521335 2.285472 19 6 0 1.264609 10.194044 3.149850 20 6 0 2.054676 9.498171 4.023016 21 6 0 2.550739 7.832275 6.469270 22 6 0 2.193642 7.111178 7.595368 23 6 0 1.753382 5.493671 9.352877 24 6 0 1.634008 6.837870 9.733307 25 6 0 1.266858 7.314328 11.076287 26 6 0 1.110320 6.429931 12.152623 27 6 0 0.761087 6.900647 13.408920 28 6 0 0.563892 8.274178 13.606264 29 6 0 0.720723 9.167980 12.537249 30 6 0 1.069582 8.686604 11.285721 31 6 0 0.203570 8.763628 14.900763 32 1 0 5.383770 7.900808 0.498067 33 1 0 4.798076 5.054794 3.479911 34 1 0 1.165966 6.327388 3.181136 35 1 0 -0.291608 10.027901 1.638324 36 1 0 2.564347 8.909596 6.598007 37 1 0 1.597734 4.611784 9.959287 38 1 0 1.265962 5.364507 12.022636 39 1 0 0.642503 6.211688 14.237811 40 1 0 0.568096 10.230343 12.692670 41 1 0 1.192384 9.369966 10.453071 42 1 0 4.665651 8.580275 4.975017 43 1 0 4.983537 6.912515 5.515824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.090305 0.000000 3 F 5.687622 5.445142 0.000000 4 O 2.808100 4.944747 4.252492 0.000000 5 H 2.795449 4.461152 4.587360 0.966547 0.000000 6 N 6.834556 5.690066 5.628175 4.208987 4.812056 7 N 6.508354 5.423151 3.620927 4.012645 4.677333 8 N 5.301187 5.484228 3.718885 2.864396 3.655630 9 N 2.601888 7.640959 4.763857 4.211581 4.245979 10 N 9.350033 14.613819 11.593880 11.730354 11.629049 11 C 7.262694 5.524218 4.865636 4.606418 5.210003 12 C 5.561379 5.639325 4.992099 3.048174 3.775015 13 C 4.260247 5.832329 2.999804 2.351758 3.204523 14 C 3.336532 4.915627 2.868051 1.407759 1.951980 15 C 4.551996 3.622430 2.368517 2.466527 2.537510 16 C 5.057809 2.348094 3.636636 2.788193 2.501327 17 C 6.344510 1.346913 4.099116 4.175405 3.832034 18 C 7.082124 2.373800 3.633578 5.066992 4.837874 19 C 6.732064 3.618110 2.371059 4.882950 4.845557 20 C 5.567602 4.080430 1.369479 3.770105 3.893150 21 C 2.812998 5.814160 2.890757 2.395944 2.681741 22 C 1.772842 6.664184 4.203099 2.873199 2.974391 23 C 1.688176 8.412528 6.626304 4.447497 4.367119 24 C 2.561164 8.545525 6.088380 4.909926 4.867700 25 C 3.992561 9.769340 7.090019 6.369007 6.303090 26 C 4.681439 10.856492 8.443625 7.316820 7.222033 27 C 6.060456 12.030564 9.457721 8.657096 8.553962 28 C 6.765701 12.227361 9.312054 9.147017 9.057496 29 C 6.316848 11.280169 8.108190 8.415924 8.351374 30 C 5.008003 10.023207 6.907315 7.031898 6.982687 31 C 8.190023 13.535645 10.555390 10.571746 10.474916 32 H 8.309626 5.821214 5.437616 5.623643 6.167286 33 H 4.996518 6.021731 5.588591 2.746090 3.466051 34 H 4.760709 2.556803 4.535354 2.438178 1.993744 35 H 8.070577 2.596832 4.542284 6.109012 5.816602 36 H 3.760253 6.099378 2.220346 3.376020 3.644164 37 H 2.420683 9.182309 7.694139 5.219887 5.095488 38 H 4.392322 10.902171 8.828328 7.161339 7.056960 39 H 6.746515 12.893042 10.483256 9.440689 9.323861 40 H 7.151669 11.628265 8.239654 9.046375 8.992609 41 H 4.962382 9.343319 5.968061 6.601484 6.581243 42 H 4.921461 6.234327 2.332986 3.303127 4.066652 43 H 3.898885 6.726160 3.893660 2.532143 3.473959 6 7 8 9 10 6 N 0.000000 7 N 2.264999 0.000000 8 N 2.190062 1.351913 0.000000 9 N 8.017646 6.938583 6.033183 0.000000 10 N 15.567903 14.360807 13.529807 7.604059 0.000000 11 C 1.359504 1.320845 2.079894 8.018103 15.525249 12 C 1.320438 2.208493 1.347310 6.799643 14.318744 13 C 3.596213 2.432025 1.441926 4.671123 12.106940 14 C 4.355560 3.397261 2.486130 3.781606 11.376223 15 C 4.506343 3.314460 2.956448 4.653882 12.068449 16 C 4.492322 3.863258 3.569432 5.581225 12.917281 17 C 5.203887 4.488800 4.560281 6.621742 13.703422 18 C 5.906284 4.712016 5.053458 6.865391 13.678425 19 C 5.877821 4.238942 4.611242 6.152887 12.911940 20 C 5.211852 3.505163 3.590136 5.053832 12.122344 21 C 5.778820 4.608063 3.772481 2.380904 9.931822 22 C 6.750126 5.844999 4.851927 1.341255 8.902229 23 C 8.469612 7.975616 6.814507 2.306191 7.774029 24 C 8.877530 8.024716 7.002719 1.340828 6.859779 25 C 10.298763 9.331430 8.365257 2.438524 5.388538 26 C 11.287650 10.490418 9.443646 3.717856 4.834212 27 C 12.607195 11.712979 10.711933 4.859914 3.511772 28 C 13.020925 11.902745 11.018819 5.061714 2.592786 29 C 12.180917 10.900780 10.116261 4.217661 3.507335 30 C 10.812556 9.580403 8.766318 2.832621 4.830189 31 C 14.424560 13.253741 12.400762 6.460026 1.162732 32 H 2.151297 2.098996 3.122095 8.968427 16.441469 33 H 2.150515 3.234744 2.134127 6.587772 14.011592 34 H 4.310995 4.224148 3.694289 5.781589 13.141491 35 H 6.746256 5.616033 6.066796 7.783849 14.338532 36 H 6.286174 4.763147 4.184369 2.554982 9.724471 37 H 9.185656 8.872215 7.659144 3.343357 7.714684 38 H 11.128565 10.544715 9.411985 4.076394 5.634427 39 H 13.400186 12.613635 11.564558 5.823013 3.496074 40 H 12.682974 11.250342 10.572063 4.855817 3.487621 41 H 10.225281 8.841655 8.133469 2.470496 5.647655 42 H 4.206014 2.495495 2.051439 4.773494 11.975096 43 H 3.978109 3.229416 2.077551 4.557680 11.819479 11 12 13 14 15 11 C 0.000000 12 C 2.087381 0.000000 13 C 3.466625 2.519552 0.000000 14 C 4.331793 3.272243 1.549665 0.000000 15 C 4.195354 3.786768 2.563287 1.568629 0.000000 16 C 4.362676 3.987254 3.595276 2.568073 1.398588 17 C 4.866027 4.990184 4.740583 3.841341 2.401296 18 C 5.264282 5.748021 5.125076 4.372849 2.804225 19 C 5.086424 5.577446 4.444615 3.861296 2.417622 20 C 4.546734 4.665436 3.167107 2.592679 1.395675 21 C 5.680658 4.649078 2.494588 1.476672 2.432471 22 C 6.840145 5.524973 3.567945 2.570991 3.626035 23 C 8.828853 7.180919 5.627913 4.737593 5.860422 24 C 9.029873 7.609193 5.677098 4.796284 5.773669 25 C 10.391867 9.033418 6.995873 6.164922 7.047281 26 C 11.493800 9.994756 8.107400 7.299127 8.261469 27 C 12.760111 11.318388 9.344404 8.559114 9.456449 28 C 13.030457 11.764371 9.610716 8.843097 9.604126 29 C 12.076024 10.966684 8.699500 7.939337 8.588117 30 C 10.733813 9.597368 7.359358 6.565818 7.257219 31 C 14.403547 13.172095 10.983217 10.237697 10.957604 32 H 1.081595 3.131401 4.454017 5.289522 4.948445 33 H 3.147687 1.080148 2.849346 3.380194 4.180802 34 H 4.510074 3.759802 3.829102 2.791539 2.178738 35 H 6.061769 6.711354 6.201048 5.456711 3.888573 36 H 5.961002 5.258783 2.900797 2.193362 2.669379 37 H 9.653256 7.896989 6.538798 5.683346 6.823259 38 H 11.461497 9.823982 8.144284 7.345269 8.404129 39 H 13.623454 12.098635 10.220404 9.446249 10.390757 40 H 12.470213 11.511095 9.156951 8.433118 8.955470 41 H 10.035887 9.061888 6.733263 5.955226 6.516172 42 H 3.742736 3.333164 1.087911 2.177184 2.830952 43 H 4.102553 2.767270 1.092778 2.154138 3.496771 16 17 18 19 20 16 C 0.000000 17 C 1.387453 0.000000 18 C 2.433150 1.397174 0.000000 19 C 2.786094 2.385461 1.380912 0.000000 20 C 2.398437 2.733580 2.383249 1.367796 0.000000 21 C 3.548929 4.684858 4.988151 4.272076 3.000908 22 C 4.500564 5.672324 6.093994 5.489062 4.298691 23 C 6.451903 7.644173 8.242482 7.798074 6.673396 24 C 6.555631 7.640841 8.008510 7.398802 6.313603 25 C 7.859661 8.855525 9.102765 8.433337 7.425527 26 C 8.989013 10.022934 10.362865 9.759215 8.740504 27 C 10.213226 11.184018 11.432977 10.786497 9.824240 28 C 10.443606 11.311266 11.390145 10.654271 9.775440 29 C 9.495881 10.297440 10.262166 9.458958 8.624420 30 C 8.169530 9.028553 9.061925 8.276642 7.374003 31 C 11.802976 12.622535 12.639941 11.885110 11.058549 32 H 5.019636 5.264794 5.515780 5.409101 5.104871 33 H 4.313781 5.459676 6.364933 6.245497 5.250220 34 H 1.083256 2.130053 3.399200 3.868041 3.398887 35 H 3.399114 2.143233 1.089489 2.175804 3.387096 36 H 3.944233 4.860843 4.853330 3.902424 2.690123 37 H 7.310462 8.508363 9.185294 8.811415 7.702265 38 H 9.039779 10.143572 10.620786 10.102018 9.038980 39 H 11.098864 12.095036 12.404035 11.797842 10.822996 40 H 9.905803 10.607950 10.432322 9.568274 8.826601 41 H 7.496365 8.285143 8.205094 7.349923 6.488882 42 H 4.064005 5.023051 5.110177 4.183608 2.926778 43 H 4.460391 5.698081 6.167154 5.495152 4.182383 21 22 23 24 25 21 C 0.000000 22 C 1.384050 0.000000 23 C 3.797372 2.428785 0.000000 24 C 3.533154 2.226808 1.402087 0.000000 25 C 4.810532 3.607907 2.553750 1.471532 0.000000 26 C 6.028422 4.733525 3.021372 2.508735 1.401842 27 C 7.226999 5.991154 4.406326 3.778367 2.422419 28 C 7.421558 6.335576 5.218947 4.267074 2.795757 29 C 6.477147 5.551767 4.970629 3.758403 2.422540 30 C 5.110958 4.167035 3.794507 2.479189 1.402113 31 C 8.801516 7.749824 6.623713 5.697130 4.225834 32 H 6.609541 7.821260 9.868216 10.023982 11.366250 33 H 4.658454 5.286660 6.629820 7.231573 8.676400 34 H 3.872223 4.599553 6.255440 6.588673 7.957238 35 H 6.019780 7.083086 9.179082 8.911400 9.943210 36 H 1.085071 2.089608 4.462681 3.871394 4.927814 37 H 4.843553 3.491445 1.081519 2.237820 2.942942 38 H 6.211313 4.848933 2.716960 2.747232 2.167344 39 H 8.161979 6.880202 5.060848 4.654647 3.406005 40 H 6.957895 6.193067 5.915673 4.626324 3.406481 41 H 4.481104 3.777712 4.068268 2.669195 2.149323 42 H 2.695394 3.890413 6.097057 5.904927 7.097881 43 H 2.770113 3.485324 5.212485 5.386286 6.700291 26 27 28 29 30 26 C 0.000000 27 C 1.386297 0.000000 28 C 2.410996 1.401577 0.000000 29 C 2.792245 2.429452 1.402237 0.000000 30 C 2.417798 2.791556 2.410547 1.385550 0.000000 31 C 3.717608 2.450943 1.430077 2.452987 3.718123 32 H 12.500181 13.749896 13.971236 12.972726 11.644877 33 H 9.523995 10.876106 11.438347 10.750743 9.382024 34 H 8.972246 10.251835 10.622419 9.787955 8.441533 35 H 11.200949 12.224353 12.125964 10.979565 9.834845 36 H 6.254334 7.326402 7.315822 6.224171 4.925313 37 H 2.890320 4.223604 5.270901 5.307914 4.317699 38 H 1.084551 2.129884 3.386291 3.876663 3.408509 39 H 2.148137 1.084337 2.158448 3.411406 3.875880 40 H 3.876698 3.411325 2.158993 1.084466 2.148052 41 H 3.396912 3.875641 3.396818 2.146406 1.084144 42 H 8.293515 9.444443 9.561200 8.549574 7.264159 43 H 7.699467 8.951547 9.318938 8.518164 7.194313 31 32 33 34 35 31 C 0.000000 32 H 15.330250 0.000000 33 H 12.856936 4.163439 0.000000 34 H 12.008794 5.240646 3.860179 0.000000 35 H 13.331761 6.167222 7.350382 4.265980 0.000000 36 H 8.633095 6.795297 5.437974 4.505361 5.831426 37 H 6.603005 10.708241 7.240219 7.005217 10.106550 38 H 4.578899 12.498194 9.249319 8.894339 11.489438 39 H 2.672932 14.632611 11.590497 11.069665 13.197845 40 H 2.675781 13.316373 11.382178 10.298534 11.089574 41 H 4.596450 10.900837 8.958052 7.882831 8.962973 42 H 10.884127 4.584806 3.831695 4.532251 6.148460 43 H 10.693539 5.129795 2.762330 4.512980 7.250365 36 37 38 39 40 36 H 0.000000 37 H 5.541095 0.000000 38 H 6.609090 2.221277 0.000000 39 H 8.326993 4.666682 2.452227 0.000000 40 H 6.547848 6.332435 4.961081 4.306111 0.000000 41 H 4.117736 4.800877 4.302633 4.959974 2.479070 42 H 2.675449 7.071350 8.459786 10.372815 8.892405 43 H 3.318423 6.041638 7.652143 9.767743 9.056005 41 42 43 41 H 0.000000 42 H 6.534239 0.000000 43 H 6.692407 1.781838 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3148734 0.0583110 0.0551564 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2800.9240750656 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-76523.chk" B after Tr= -0.013890 0.003229 0.001224 Rot= 1.000000 -0.000020 0.000076 0.000597 Ang= -0.07 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 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= 37425072. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 377. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3347 228. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 377. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 943 575. Error on total polarization charges = 0.00858 SCF Done: E(RAPF) = -1753.54144493 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000265016 -0.000373530 -0.000591531 2 9 0.000302607 0.000307278 0.000269814 3 9 -0.000000797 -0.000061132 0.000247652 4 8 0.000319667 -0.000569240 0.000383086 5 1 -0.000327618 0.000035569 -0.000013907 6 7 0.000032567 0.000515593 0.000566451 7 7 0.000365915 -0.000605328 -0.000286741 8 7 -0.000362645 -0.000122298 0.001116397 9 7 0.000083440 0.000002602 0.000156978 10 7 0.000023902 -0.000377696 -0.000007165 11 6 -0.000156101 0.000412414 -0.000977808 12 6 0.000064127 -0.000240275 -0.000132467 13 6 0.000101142 0.000018404 -0.000371291 14 6 0.000351909 0.000847528 -0.000676393 15 6 -0.000058707 -0.000565978 0.000269444 16 6 -0.000084190 0.000090210 0.000228405 17 6 -0.000341393 -0.000405861 -0.000116928 18 6 0.000136136 0.000466742 0.000073164 19 6 -0.000056450 -0.000688814 -0.000109618 20 6 -0.000074586 0.000479108 -0.000223828 21 6 -0.000298205 0.000049326 0.000456052 22 6 -0.000254274 0.000326146 0.000093981 23 6 -0.000161956 0.000172574 0.000276476 24 6 0.000131248 -0.000053016 -0.000417078 25 6 0.000069905 -0.000205067 -0.000031078 26 6 -0.000083514 0.000168552 0.000164448 27 6 0.000102108 -0.000081330 -0.000408558 28 6 -0.000061053 -0.000222746 0.000324615 29 6 0.000059779 -0.000187037 -0.000181821 30 6 -0.000082221 0.000258053 0.000226258 31 6 -0.000005110 0.000735979 -0.000144911 32 1 0.000045663 0.000039432 -0.000099119 33 1 -0.000036315 -0.000070620 0.000057562 34 1 0.000066950 -0.000077412 -0.000227008 35 1 0.000019148 0.000034958 -0.000003941 36 1 0.000020775 0.000052520 -0.000020598 37 1 -0.000031694 0.000030687 0.000046750 38 1 0.000020658 -0.000089538 -0.000035104 39 1 -0.000007281 -0.000024979 0.000055597 40 1 -0.000016692 0.000069057 0.000044852 41 1 0.000023719 -0.000028714 -0.000033291 42 1 -0.000040680 0.000027083 0.000007467 43 1 -0.000064898 -0.000089202 0.000044736 ------------------------------------------------------------------- Cartesian Forces: Max 0.001116397 RMS 0.000290792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000766447 RMS 0.000187147 Search for a local minimum. Step number 5 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 DE= -9.02D-05 DEPred=-1.00D-04 R= 8.99D-01 TightC=F SS= 1.41D+00 RLast= 6.26D-02 DXNew= 4.2426D-01 1.8773D-01 Trust test= 8.99D-01 RLast= 6.26D-02 DXMaxT set to 2.52D-01 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00232 0.00834 0.01120 0.01129 0.01175 Eigenvalues --- 0.01415 0.01419 0.01546 0.01584 0.01688 Eigenvalues --- 0.01703 0.01784 0.01819 0.01890 0.02024 Eigenvalues --- 0.02044 0.02067 0.02067 0.02125 0.02129 Eigenvalues --- 0.02137 0.02163 0.02171 0.02172 0.02201 Eigenvalues --- 0.02203 0.02206 0.02213 0.02251 0.02279 Eigenvalues --- 0.02311 0.02352 0.02447 0.02488 0.02511 Eigenvalues --- 0.02596 0.03327 0.04445 0.05482 0.06616 Eigenvalues --- 0.07267 0.08158 0.09446 0.12191 0.12910 Eigenvalues --- 0.15961 0.15981 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16007 0.16032 Eigenvalues --- 0.16231 0.17025 0.19563 0.22000 0.22044 Eigenvalues --- 0.22947 0.23011 0.23481 0.23600 0.23716 Eigenvalues --- 0.23847 0.23950 0.24737 0.24941 0.24966 Eigenvalues --- 0.24982 0.24995 0.24999 0.25000 0.25660 Eigenvalues --- 0.26676 0.27575 0.28005 0.28426 0.34199 Eigenvalues --- 0.34336 0.34452 0.34948 0.34985 0.35278 Eigenvalues --- 0.35316 0.35359 0.35370 0.35438 0.35519 Eigenvalues --- 0.35529 0.35777 0.35795 0.35878 0.36367 Eigenvalues --- 0.39707 0.40976 0.41587 0.42344 0.42642 Eigenvalues --- 0.43676 0.44051 0.44458 0.45350 0.45586 Eigenvalues --- 0.46125 0.46595 0.46641 0.46703 0.48154 Eigenvalues --- 0.48606 0.49198 0.51479 0.51870 0.52179 Eigenvalues --- 0.53330 0.53825 0.54153 0.55663 0.56995 Eigenvalues --- 0.59366 0.62992 1.26258 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-5.08421244D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.92202 0.07798 Iteration 1 RMS(Cart)= 0.00865639 RMS(Int)= 0.00007735 Iteration 2 RMS(Cart)= 0.00008239 RMS(Int)= 0.00000065 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35019 0.00021 -0.00007 0.00078 0.00071 3.35090 R2 3.19019 0.00029 -0.00006 0.00068 0.00062 3.19081 R3 2.54530 -0.00050 0.00002 -0.00061 -0.00059 2.54471 R4 2.58794 0.00011 -0.00014 0.00122 0.00108 2.58902 R5 1.82651 0.00031 -0.00012 0.00101 0.00088 1.82739 R6 2.66028 0.00050 0.00001 0.00060 0.00061 2.66089 R7 2.56909 -0.00007 0.00004 -0.00030 -0.00026 2.56883 R8 2.49527 0.00015 0.00003 0.00004 0.00007 2.49534 R9 2.55474 0.00051 -0.00001 0.00069 0.00068 2.55543 R10 2.49603 -0.00003 -0.00001 0.00003 0.00002 2.49605 R11 2.54605 0.00004 -0.00004 0.00023 0.00019 2.54624 R12 2.72484 -0.00023 0.00004 -0.00057 -0.00053 2.72431 R13 2.53461 -0.00022 -0.00007 0.00016 0.00009 2.53469 R14 2.53380 -0.00032 0.00007 -0.00093 -0.00086 2.53294 R15 2.19724 -0.00014 0.00002 -0.00017 -0.00015 2.19709 R16 2.04392 0.00011 -0.00002 0.00033 0.00031 2.04423 R17 2.04118 0.00009 -0.00003 0.00032 0.00029 2.04148 R18 2.92844 -0.00004 0.00003 -0.00016 -0.00013 2.92831 R19 2.05585 0.00002 -0.00006 0.00036 0.00030 2.05615 R20 2.06505 0.00005 -0.00006 0.00038 0.00031 2.06536 R21 2.96428 -0.00043 0.00048 -0.00340 -0.00292 2.96136 R22 2.79051 0.00010 -0.00016 0.00111 0.00096 2.79146 R23 2.64295 0.00002 -0.00004 0.00027 0.00023 2.64318 R24 2.63744 0.00007 0.00026 -0.00096 -0.00070 2.63674 R25 2.62191 0.00007 -0.00003 0.00024 0.00021 2.62212 R26 2.04706 0.00008 -0.00001 0.00026 0.00024 2.04730 R27 2.64028 0.00015 0.00010 -0.00036 -0.00026 2.64002 R28 2.60954 -0.00043 -0.00006 -0.00012 -0.00017 2.60937 R29 2.05884 0.00001 -0.00002 0.00012 0.00010 2.05894 R30 2.58476 -0.00032 -0.00004 -0.00013 -0.00017 2.58459 R31 2.61548 -0.00046 -0.00003 -0.00070 -0.00073 2.61474 R32 2.05049 0.00005 -0.00005 0.00019 0.00014 2.05063 R33 2.64956 -0.00009 -0.00003 0.00021 0.00018 2.64974 R34 2.04378 0.00001 -0.00002 0.00012 0.00009 2.04387 R35 2.78079 -0.00003 0.00002 -0.00017 -0.00015 2.78065 R36 2.64910 -0.00008 0.00003 -0.00030 -0.00027 2.64883 R37 2.64961 0.00016 0.00005 0.00004 0.00008 2.64969 R38 2.61972 -0.00018 -0.00003 -0.00013 -0.00015 2.61957 R39 2.04950 0.00009 -0.00004 0.00038 0.00034 2.04984 R40 2.64860 0.00012 0.00004 -0.00002 0.00002 2.64862 R41 2.04910 0.00006 -0.00003 0.00025 0.00022 2.04932 R42 2.64984 -0.00003 0.00003 -0.00016 -0.00014 2.64971 R43 2.70245 -0.00002 -0.00005 0.00021 0.00016 2.70261 R44 2.61831 -0.00016 -0.00004 -0.00004 -0.00008 2.61823 R45 2.04934 0.00008 -0.00002 0.00026 0.00023 2.04958 R46 2.04874 0.00001 -0.00003 0.00015 0.00012 2.04886 A1 1.55511 -0.00036 -0.00008 -0.00050 -0.00058 1.55453 A2 1.90562 -0.00018 0.00023 -0.00184 -0.00161 1.90400 A3 1.78562 0.00064 -0.00004 0.00203 0.00199 1.78760 A4 1.78343 0.00066 -0.00005 0.00227 0.00222 1.78565 A5 1.91653 -0.00044 0.00006 -0.00136 -0.00131 1.91522 A6 2.11183 0.00020 0.00002 0.00046 0.00048 2.11231 A7 2.25431 0.00024 -0.00007 0.00091 0.00084 2.25515 A8 1.95912 -0.00023 -0.00014 -0.00016 -0.00030 1.95882 A9 2.01314 -0.00074 0.00004 -0.00255 -0.00251 2.01064 A10 2.15011 0.00036 -0.00002 0.00119 0.00117 2.15128 A11 2.11992 0.00038 -0.00003 0.00134 0.00131 2.12123 A12 1.92604 -0.00013 -0.00000 -0.00039 -0.00039 1.92565 A13 2.21558 0.00008 0.00006 -0.00001 0.00005 2.21562 A14 2.14157 0.00005 -0.00006 0.00040 0.00035 2.14191 A15 1.96108 -0.00002 -0.00007 0.00020 0.00013 1.96121 A16 1.87699 0.00006 0.00016 -0.00000 0.00016 1.87715 A17 1.90809 0.00001 -0.00015 0.00029 0.00014 1.90823 A18 1.92046 -0.00000 0.00019 -0.00072 -0.00053 1.91993 A19 1.88436 -0.00008 -0.00004 -0.00064 -0.00068 1.88368 A20 1.91272 0.00004 -0.00010 0.00091 0.00081 1.91353 A21 1.83693 -0.00011 -0.00025 0.00100 0.00075 1.83768 A22 1.95158 0.00020 -0.00003 0.00070 0.00067 1.95225 A23 1.96015 -0.00021 -0.00043 -0.00090 -0.00133 1.95882 A24 1.92986 0.00011 0.00027 0.00015 0.00041 1.93027 A25 1.93750 0.00026 0.00013 0.00060 0.00073 1.93823 A26 1.84978 -0.00023 0.00032 -0.00149 -0.00118 1.84860 A27 2.09032 0.00052 -0.00042 0.00274 0.00232 2.09264 A28 2.12746 -0.00052 0.00049 -0.00289 -0.00240 2.12507 A29 2.06406 -0.00001 -0.00006 0.00007 0.00001 2.06407 A30 2.07801 -0.00012 0.00012 -0.00088 -0.00076 2.07725 A31 2.13387 0.00019 -0.00014 0.00120 0.00106 2.13493 A32 2.06986 -0.00007 0.00003 -0.00055 -0.00053 2.06934 A33 2.06546 0.00005 -0.00004 0.00027 0.00023 2.06569 A34 2.09035 -0.00010 0.00009 -0.00074 -0.00065 2.08969 A35 2.12584 0.00005 -0.00004 0.00056 0.00053 2.12636 A36 2.06532 -0.00013 -0.00009 0.00034 0.00025 2.06557 A37 2.06885 0.00010 0.00005 -0.00004 0.00001 2.06886 A38 2.14732 0.00003 0.00005 -0.00030 -0.00025 2.14706 A39 2.09846 0.00026 0.00019 -0.00102 -0.00083 2.09763 A40 2.05707 -0.00017 0.00039 -0.00220 -0.00182 2.05526 A41 2.09514 0.00022 -0.00028 0.00126 0.00098 2.09612 A42 2.13019 -0.00005 -0.00013 0.00105 0.00092 2.13112 A43 2.23317 -0.00072 -0.00030 -0.00144 -0.00174 2.23143 A44 2.04135 0.00033 0.00026 0.00016 0.00042 2.04177 A45 2.00864 0.00039 0.00005 0.00127 0.00132 2.00996 A46 1.96531 0.00035 0.00016 0.00027 0.00043 1.96574 A47 2.19155 -0.00054 -0.00022 -0.00065 -0.00087 2.19068 A48 2.12508 0.00019 0.00005 0.00043 0.00047 2.12555 A49 1.94804 0.00004 0.00005 -0.00002 0.00002 1.94806 A50 2.09892 0.00005 -0.00010 0.00069 0.00059 2.09951 A51 2.23618 -0.00008 0.00006 -0.00067 -0.00061 2.23557 A52 1.99713 0.00021 0.00001 0.00043 0.00044 1.99757 A53 2.09735 -0.00015 0.00001 -0.00036 -0.00035 2.09700 A54 2.18865 -0.00006 -0.00002 -0.00006 -0.00009 2.18856 A55 2.12271 0.00003 -0.00009 0.00052 0.00042 2.12313 A56 2.08096 -0.00000 0.00004 -0.00023 -0.00019 2.08077 A57 2.07951 -0.00002 0.00005 -0.00028 -0.00023 2.07928 A58 2.10565 -0.00001 -0.00003 0.00009 0.00005 2.10570 A59 2.10797 -0.00002 0.00005 -0.00028 -0.00023 2.10773 A60 2.06955 0.00003 -0.00001 0.00020 0.00018 2.06973 A61 2.08955 0.00008 -0.00004 0.00045 0.00041 2.08995 A62 2.09965 -0.00002 -0.00005 0.00016 0.00011 2.09977 A63 2.09398 -0.00006 0.00009 -0.00061 -0.00052 2.09346 A64 2.09622 -0.00009 0.00010 -0.00071 -0.00061 2.09561 A65 2.09244 0.00019 -0.00003 0.00071 0.00068 2.09313 A66 2.09452 -0.00010 -0.00007 -0.00000 -0.00007 2.09445 A67 2.08901 0.00004 -0.00007 0.00045 0.00037 2.08938 A68 2.09373 -0.00005 0.00010 -0.00065 -0.00056 2.09317 A69 2.10045 0.00002 -0.00002 0.00020 0.00018 2.10063 A70 2.10642 0.00001 0.00000 0.00001 0.00001 2.10643 A71 2.07859 -0.00005 0.00007 -0.00053 -0.00046 2.07814 A72 2.09817 0.00005 -0.00007 0.00052 0.00045 2.09861 A73 3.15006 -0.00077 -0.00102 -0.03043 -0.03145 3.11860 A74 3.14199 -0.00004 -0.00008 -0.00134 -0.00143 3.14056 D1 -0.00805 0.00008 0.00074 0.00071 0.00145 -0.00660 D2 3.08058 0.00006 0.00037 0.00161 0.00198 3.08256 D3 0.00177 -0.00007 -0.00079 -0.00032 -0.00111 0.00066 D4 3.13343 -0.00003 -0.00021 -0.00049 -0.00070 3.13273 D5 -2.90070 -0.00001 -0.00094 0.00462 0.00368 -2.89701 D6 -0.80463 0.00017 -0.00078 0.00580 0.00502 -0.79961 D7 1.27239 -0.00014 -0.00069 0.00375 0.00306 1.27545 D8 0.00073 0.00013 0.00035 0.00259 0.00293 0.00366 D9 3.13754 -0.00003 -0.00006 -0.00085 -0.00091 3.13664 D10 -0.00404 -0.00005 -0.00011 -0.00106 -0.00117 -0.00522 D11 3.13914 -0.00006 0.00002 -0.00201 -0.00199 3.13715 D12 -0.00516 0.00010 0.00033 0.00208 0.00241 -0.00275 D13 -3.11537 0.00008 0.00020 0.00186 0.00206 -3.11331 D14 0.00275 -0.00015 -0.00043 -0.00293 -0.00336 -0.00061 D15 -3.13415 0.00001 -0.00003 0.00044 0.00041 -3.13375 D16 0.00610 -0.00003 -0.00015 -0.00065 -0.00080 0.00530 D17 -3.13700 -0.00002 -0.00027 0.00025 -0.00002 -3.13702 D18 3.11300 -0.00001 0.00000 -0.00043 -0.00043 3.11257 D19 -0.03010 -0.00000 -0.00012 0.00047 0.00035 -0.02975 D20 1.78435 0.00006 0.00044 -0.00061 -0.00017 1.78418 D21 -0.33161 0.00003 0.00013 0.00017 0.00030 -0.33131 D22 -2.40707 -0.00005 0.00025 -0.00109 -0.00084 -2.40791 D23 -1.31916 0.00005 0.00028 -0.00083 -0.00055 -1.31970 D24 2.84806 0.00002 -0.00003 -0.00005 -0.00008 2.84799 D25 0.77260 -0.00007 0.00008 -0.00130 -0.00122 0.77138 D26 0.01231 -0.00007 -0.00047 -0.00092 -0.00139 0.01092 D27 -3.07862 -0.00002 -0.00011 -0.00174 -0.00185 -3.08047 D28 -0.01116 0.00001 -0.00014 0.00069 0.00055 -0.01061 D29 3.14124 0.00002 0.00014 0.00035 0.00048 -3.14146 D30 1.14032 0.00008 -0.00037 -0.00487 -0.00524 1.13508 D31 -0.97004 -0.00016 -0.00033 -0.00639 -0.00672 -0.97676 D32 -3.01798 -0.00010 -0.00097 -0.00500 -0.00598 -3.02396 D33 -3.05199 0.00014 -0.00007 -0.00524 -0.00531 -3.05731 D34 1.12083 -0.00010 -0.00004 -0.00675 -0.00679 1.11404 D35 -0.92711 -0.00004 -0.00068 -0.00537 -0.00605 -0.93316 D36 -0.96517 0.00013 -0.00012 -0.00493 -0.00505 -0.97022 D37 -3.07553 -0.00010 -0.00008 -0.00645 -0.00653 -3.08206 D38 1.15971 -0.00004 -0.00072 -0.00506 -0.00578 1.15393 D39 -0.04107 -0.00020 -0.00117 0.00132 0.00015 -0.04093 D40 -3.12609 -0.00022 -0.00135 0.00279 0.00144 -3.12465 D41 1.99968 -0.00014 -0.00132 0.00309 0.00177 2.00144 D42 -1.08534 -0.00016 -0.00151 0.00457 0.00306 -1.08228 D43 -2.18230 0.00009 -0.00083 0.00299 0.00216 -2.18014 D44 1.01586 0.00007 -0.00101 0.00446 0.00345 1.01932 D45 0.11374 -0.00009 -0.00050 -0.00242 -0.00292 0.11082 D46 -3.02104 -0.00008 -0.00077 -0.00047 -0.00123 -3.02228 D47 -1.93744 0.00001 0.00001 -0.00350 -0.00349 -1.94093 D48 1.21096 0.00003 -0.00026 -0.00154 -0.00180 1.20916 D49 2.24952 -0.00013 -0.00058 -0.00309 -0.00367 2.24585 D50 -0.88526 -0.00011 -0.00085 -0.00114 -0.00198 -0.88725 D51 -3.10912 0.00002 -0.00023 0.00140 0.00117 -3.10795 D52 -0.02601 -0.00009 0.00021 -0.00340 -0.00320 -0.02921 D53 -0.02206 0.00002 -0.00004 -0.00012 -0.00016 -0.02221 D54 3.06105 -0.00009 0.00040 -0.00493 -0.00453 3.05652 D55 0.05989 -0.00012 0.00066 -0.00471 -0.00404 0.05584 D56 -3.12408 -0.00001 0.00007 -0.00166 -0.00159 -3.12566 D57 -3.02595 -0.00015 0.00049 -0.00334 -0.00284 -3.02880 D58 0.07327 -0.00004 -0.00010 -0.00029 -0.00039 0.07288 D59 -3.14130 -0.00005 -0.00017 -0.00057 -0.00075 3.14113 D60 -0.05957 0.00003 0.00004 0.00117 0.00121 -0.05836 D61 0.05661 0.00004 -0.00059 0.00400 0.00340 0.06002 D62 3.13834 0.00012 -0.00038 0.00574 0.00536 -3.13948 D63 -3.11127 0.00004 0.00029 0.00009 0.00038 -3.11089 D64 0.09101 0.00004 0.00013 0.00018 0.00031 0.09132 D65 0.09101 -0.00005 0.00008 -0.00172 -0.00163 0.08938 D66 -2.98989 -0.00004 -0.00008 -0.00162 -0.00170 -2.99159 D67 -0.03971 0.00002 -0.00022 0.00127 0.00106 -0.03866 D68 3.03828 0.00003 -0.00005 0.00119 0.00114 3.03942 D69 3.05629 0.00013 -0.00036 0.00274 0.00238 3.05867 D70 -0.04203 0.00002 0.00023 -0.00029 -0.00006 -0.04210 D71 0.07925 -0.00004 -0.00003 -0.00130 -0.00132 0.07793 D72 -3.11984 -0.00007 -0.00042 -0.00033 -0.00075 -3.12060 D73 -3.06904 -0.00006 0.00024 -0.00322 -0.00298 -3.07203 D74 0.01505 -0.00008 -0.00016 -0.00226 -0.00241 0.01263 D75 0.00488 0.00005 0.00072 -0.00013 0.00059 0.00546 D76 3.13501 0.00004 0.00042 0.00023 0.00065 3.13566 D77 -3.12581 0.00001 0.00008 0.00005 0.00013 -3.12568 D78 0.00432 -0.00001 -0.00022 0.00041 0.00020 0.00452 D79 -3.05512 -0.00003 -0.00007 -0.00204 -0.00211 -3.05723 D80 0.08557 -0.00002 -0.00004 -0.00190 -0.00194 0.08363 D81 0.09854 -0.00002 0.00024 -0.00242 -0.00218 0.09636 D82 -3.04395 -0.00001 0.00027 -0.00228 -0.00201 -3.04596 D83 -3.13911 0.00000 -0.00000 0.00017 0.00016 -3.13895 D84 0.00961 0.00000 -0.00002 0.00025 0.00022 0.00983 D85 0.00339 -0.00000 -0.00004 0.00003 -0.00001 0.00338 D86 -3.13108 -0.00000 -0.00005 0.00011 0.00005 -3.13103 D87 3.13942 -0.00000 0.00001 -0.00021 -0.00020 3.13922 D88 -0.00077 -0.00001 0.00001 -0.00036 -0.00035 -0.00112 D89 -0.00306 0.00000 0.00004 -0.00007 -0.00003 -0.00309 D90 3.13994 -0.00000 0.00004 -0.00022 -0.00019 3.13975 D91 -0.00131 0.00000 0.00000 0.00003 0.00003 -0.00128 D92 -3.14046 0.00000 -0.00000 0.00007 0.00007 -3.14039 D93 3.13331 -0.00000 0.00002 -0.00005 -0.00003 3.13328 D94 -0.00584 0.00000 0.00002 -0.00001 0.00001 -0.00583 D95 -0.00113 0.00000 0.00003 -0.00005 -0.00002 -0.00115 D96 -3.14158 0.00000 0.00001 -0.00004 -0.00003 3.14158 D97 3.13802 0.00000 0.00003 -0.00009 -0.00005 3.13797 D98 -0.00242 -0.00000 0.00002 -0.00008 -0.00006 -0.00249 D99 0.00146 -0.00000 -0.00002 0.00000 -0.00002 0.00144 D100 -3.14102 -0.00000 -0.00002 0.00007 0.00005 -3.14097 D101 -3.14128 -0.00000 -0.00001 -0.00000 -0.00001 -3.14129 D102 -0.00057 0.00000 -0.00001 0.00007 0.00006 -0.00051 D103 0.00066 -0.00000 -0.00001 0.00006 0.00004 0.00070 D104 3.14083 0.00000 -0.00001 0.00021 0.00020 3.14103 D105 -3.14005 -0.00000 -0.00001 -0.00001 -0.00002 -3.14007 D106 0.00013 0.00000 -0.00001 0.00014 0.00013 0.00026 Item Value Threshold Converged? Maximum Force 0.000766 0.000002 NO RMS Force 0.000187 0.000001 NO Maximum Displacement 0.066866 0.000006 NO RMS Displacement 0.008661 0.000004 NO Predicted change in Energy=-2.546405D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.183599 5.348755 7.722743 2 9 0 -0.349078 7.439307 1.448788 3 9 0 2.960239 10.160903 4.808243 4 8 0 2.709365 5.927254 5.033723 5 1 0 1.760821 5.742999 4.995869 6 7 0 5.185647 6.071229 1.637169 7 7 0 4.920651 8.137020 2.522532 8 7 0 4.748654 7.187448 3.469830 9 7 0 1.875891 7.720859 8.748438 10 7 0 -0.092784 9.135405 15.960812 11 6 0 5.179202 7.417035 1.445763 12 6 0 4.906281 5.965918 2.923450 13 6 0 4.406878 7.542664 4.824579 14 6 0 2.904759 7.318244 5.132027 15 6 0 2.010157 8.106329 4.114991 16 6 0 1.189730 7.409156 3.222109 17 6 0 0.435710 8.123969 2.302416 18 6 0 0.420726 9.520858 2.288727 19 6 0 1.263772 10.194071 3.150539 20 6 0 2.054534 9.497868 4.022673 21 6 0 2.553194 7.838923 6.468946 22 6 0 2.196205 7.117267 7.594243 23 6 0 1.752755 5.497499 9.348566 24 6 0 1.634799 6.841408 9.730803 25 6 0 1.266990 7.316316 11.074066 26 6 0 1.105612 6.430794 12.148577 27 6 0 0.755652 6.900531 13.404948 28 6 0 0.562419 8.274281 13.604763 29 6 0 0.724149 9.169071 12.537403 30 6 0 1.073741 8.688875 11.285675 31 6 0 0.201283 8.763149 14.899347 32 1 0 5.377665 7.881159 0.488995 33 1 0 4.809588 5.053911 3.494369 34 1 0 1.163806 6.326766 3.183642 35 1 0 -0.294623 10.027400 1.641586 36 1 0 2.565228 8.916480 6.596487 37 1 0 1.595028 4.615306 9.954082 38 1 0 1.258138 5.364944 12.016898 39 1 0 0.633337 6.210613 14.232652 40 1 0 0.574624 10.231726 12.694705 41 1 0 1.200529 9.373043 10.454200 42 1 0 4.662626 8.591099 4.963389 43 1 0 4.987501 6.928147 5.517234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.081481 0.000000 3 F 5.679283 5.444686 0.000000 4 O 2.800343 4.948953 4.247065 0.000000 5 H 2.787474 4.462165 4.581669 0.967015 0.000000 6 N 6.824110 5.704411 5.633257 4.205863 4.808122 7 N 6.504466 5.423078 3.628194 4.009854 4.672607 8 N 5.295996 5.489528 3.719034 2.862263 3.652721 9 N 2.602616 7.636403 4.759703 4.208421 4.243460 10 N 9.348070 14.613051 11.608290 11.727981 11.626446 11 C 7.256163 5.528326 4.874308 4.603586 5.204899 12 C 5.552216 5.653698 4.993739 3.046504 3.773398 13 C 4.260935 5.833161 2.991355 2.352624 3.204645 14 C 3.333282 4.916132 2.861577 1.408082 1.951546 15 C 4.544246 3.622091 2.367389 2.466035 2.534451 16 C 5.048637 2.348086 3.636294 2.790568 2.499690 17 C 6.335367 1.346601 4.098965 4.177930 3.831401 18 C 7.074086 2.372962 3.634108 5.068221 4.837013 19 C 6.725193 3.617453 2.372147 4.882811 4.844001 20 C 5.560784 4.079205 1.370050 3.768330 3.890042 21 C 2.812391 5.812474 2.883611 2.395565 2.681550 22 C 1.773219 6.659488 4.196340 2.869795 2.971484 23 C 1.688505 8.402072 6.619659 4.440457 4.359622 24 C 2.561542 8.537272 6.083374 4.904378 4.862302 25 C 3.992847 9.760778 7.086559 6.363622 6.297911 26 C 4.681973 10.845216 8.440016 7.310727 7.215511 27 C 6.060898 12.019171 9.454817 8.651108 8.547681 28 C 6.766467 12.218663 9.310621 9.142245 9.052989 29 C 6.317100 11.273920 8.107018 8.411639 8.347898 30 C 5.008260 10.017494 6.905279 7.027711 6.979393 31 C 8.190928 13.526751 10.554428 10.567087 10.470547 32 H 8.303147 5.823404 5.449503 5.620687 6.161591 33 H 4.986171 6.040393 5.588177 2.746502 3.467610 34 H 4.753938 2.556615 4.535098 2.443597 1.995340 35 H 8.062988 2.595836 4.543090 6.110789 5.816543 36 H 3.760686 6.097051 2.214146 3.376164 3.644178 37 H 2.421412 9.170308 7.687464 5.212762 5.087539 38 H 4.392779 10.889034 8.824006 7.154508 7.049147 39 H 6.747223 12.880295 10.480398 9.434536 9.317083 40 H 7.152104 11.624176 8.239688 9.043021 8.990429 41 H 4.962073 9.340131 5.966082 6.597849 6.579097 42 H 4.926704 6.228662 2.320879 3.303975 4.066104 43 H 3.901361 6.729979 3.881131 2.534852 3.476760 6 7 8 9 10 6 N 0.000000 7 N 2.263091 0.000000 8 N 2.189875 1.352274 0.000000 9 N 8.015355 6.943030 6.033324 0.000000 10 N 15.569771 14.377715 13.537307 7.608874 0.000000 11 C 1.359364 1.320855 2.082050 8.020800 15.538124 12 C 1.320476 2.207856 1.347410 6.796585 14.318139 13 C 3.595996 2.432415 1.441643 4.672720 12.116083 14 C 4.355632 3.397599 2.485951 3.781415 11.382000 15 C 4.512756 3.317807 2.959720 4.651392 12.074967 16 C 4.502159 3.865095 3.574417 5.577481 12.918952 17 C 5.217106 4.490358 4.565239 6.617237 13.705988 18 C 5.918525 4.713703 5.056755 6.861878 13.687153 19 C 5.888057 4.242477 4.613689 6.150443 12.925328 20 C 5.218846 3.509552 3.591930 5.051983 12.135136 21 C 5.779326 4.611713 3.773480 2.380917 9.938692 22 C 6.746680 5.846773 4.850845 1.341302 8.905719 23 C 8.460470 7.974796 6.811084 2.306219 7.769310 24 C 8.871787 8.027117 7.001116 1.340373 6.860027 25 C 10.293743 9.335499 8.364389 2.437819 5.388725 26 C 11.281209 10.494117 9.442718 3.717330 4.825371 27 C 12.601318 11.717641 10.711347 4.859110 3.499564 28 C 13.017334 11.909193 11.019194 5.061163 2.592642 29 C 12.178534 10.907493 10.116538 4.216643 3.519694 30 C 10.809881 9.586237 8.766225 2.831620 4.839119 31 C 14.421363 13.260846 12.401423 6.459440 1.162651 32 H 2.151980 2.099904 3.124463 8.972543 16.458313 33 H 2.150710 3.234558 2.134548 6.582129 14.003715 34 H 4.316490 4.222318 3.697812 5.780789 13.142433 35 H 6.759044 5.616822 6.069798 7.780657 14.348402 36 H 6.289427 4.769978 4.187229 2.556480 9.736710 37 H 9.175146 8.870748 7.655507 3.343190 7.704596 38 H 11.120385 10.547104 9.410505 4.076124 5.621016 39 H 13.393623 12.618202 11.564098 5.822489 3.473931 40 H 12.682286 11.258279 10.573007 4.854974 3.509246 41 H 10.223658 8.847509 8.133107 2.468896 5.661440 42 H 4.205596 2.496107 2.051428 4.780148 11.993895 43 H 3.978501 3.230183 2.077534 4.555348 11.821574 11 12 13 14 15 11 C 0.000000 12 C 2.088968 0.000000 13 C 3.468237 2.519886 0.000000 14 C 4.332597 3.273024 1.549597 0.000000 15 C 4.200327 3.793239 2.562324 1.567084 0.000000 16 C 4.367076 3.998110 3.596633 2.568535 1.398709 17 C 4.871788 5.002886 4.740189 3.840845 2.400962 18 C 5.270650 5.758531 5.121836 4.371073 2.804001 19 C 5.093994 5.585402 4.439761 3.858693 2.417835 20 C 4.553447 4.670698 3.162182 2.589268 1.395304 21 C 5.683860 4.649269 2.495566 1.477178 2.430535 22 C 6.840463 5.521451 3.569184 2.570009 3.621885 23 C 8.824933 7.172604 5.629700 4.735127 5.853423 24 C 9.029730 7.603232 5.678663 4.794676 5.768732 25 C 10.393256 9.027766 6.997587 6.163613 7.043092 26 C 11.494218 9.988201 8.110213 7.297704 8.256157 27 C 12.761531 11.312074 9.347005 8.557708 9.451510 28 C 13.034218 11.759597 9.612843 8.842388 9.601038 29 C 12.080629 10.962596 8.700307 7.938527 8.586051 30 C 10.737610 9.593209 7.359984 6.564956 7.254995 31 C 14.408006 13.167522 10.985334 10.237045 10.954715 32 H 1.081759 3.133197 4.455816 5.290547 4.953651 33 H 3.149247 1.080303 2.850531 3.381938 4.187988 34 H 4.509137 3.768823 3.832571 2.794665 2.179579 35 H 6.067546 6.722218 6.197537 5.455158 3.888478 36 H 5.967509 5.260946 2.901500 2.194148 2.668759 37 H 9.648185 7.887860 6.541233 5.680976 6.815758 38 H 11.460136 9.816360 8.147790 7.343582 8.397670 39 H 13.624422 12.091979 10.223786 9.444976 10.385395 40 H 12.476511 11.508162 9.157298 8.432793 8.954862 41 H 10.040306 9.058327 6.732279 5.954168 6.515031 42 H 3.744192 3.333511 1.088068 2.176855 2.826726 43 H 4.105196 2.767706 1.092944 2.153689 3.495566 16 17 18 19 20 16 C 0.000000 17 C 1.387566 0.000000 18 C 2.433486 1.397036 0.000000 19 C 2.786818 2.385440 1.380820 0.000000 20 C 2.398230 2.732668 2.382525 1.367706 0.000000 21 C 3.547630 4.682410 4.985033 4.268624 2.997501 22 C 4.495970 5.667118 6.089176 5.484766 4.294583 23 C 6.442430 7.634212 8.234260 7.791818 6.667770 24 C 6.548551 7.633067 8.002369 7.394449 6.309969 25 C 7.852886 8.847892 9.097162 8.429933 7.423042 26 C 8.980317 10.013117 10.355395 9.754587 8.737146 27 C 10.204770 11.174318 11.425789 10.782323 9.821422 28 C 10.437503 11.304057 11.385372 10.652150 9.774458 29 C 9.491510 10.292250 10.259199 9.458067 8.624306 30 C 8.165307 9.023589 9.058902 8.275395 7.373441 31 C 11.796958 12.615316 12.635269 11.883220 11.057866 32 H 5.023097 5.269760 5.522581 5.418256 5.113104 33 H 4.327202 5.475109 6.377249 6.253981 5.255300 34 H 1.083384 2.129935 3.399303 3.868738 3.399009 35 H 3.399494 2.143160 1.089542 2.175619 3.386521 36 H 3.943406 4.858186 4.849841 3.898793 2.687627 37 H 7.299953 8.497219 9.176115 8.804575 7.696244 38 H 9.029496 10.132116 10.611795 10.096179 9.034542 39 H 11.089550 12.084309 12.395977 11.793159 10.819866 40 H 9.903299 10.604792 10.431366 9.569088 8.827957 41 H 7.494005 8.282314 8.203956 7.349935 6.489179 42 H 4.060794 5.016553 5.100195 4.172308 2.917074 43 H 4.463410 5.699460 6.164483 5.489414 4.176060 21 22 23 24 25 21 C 0.000000 22 C 1.383663 0.000000 23 C 3.796733 2.428569 0.000000 24 C 3.532450 2.226244 1.402181 0.000000 25 C 4.809842 3.607247 2.553706 1.471454 0.000000 26 C 6.027980 4.733139 3.021572 2.508839 1.401701 27 C 7.226331 5.990531 4.406467 3.778324 2.422262 28 C 7.421093 6.335163 5.219448 4.267399 2.796166 29 C 6.476178 5.550827 4.970629 3.758231 2.422547 30 C 5.109999 4.166119 3.794514 2.479021 1.402157 31 C 8.800986 7.749400 6.624403 5.697535 4.226326 32 H 6.613564 7.822389 9.864776 10.025026 11.369276 33 H 4.657865 5.281683 6.619110 7.222710 8.667196 34 H 3.874305 4.598276 6.248267 6.584225 7.952903 35 H 6.016885 7.078646 9.171113 8.905540 9.937822 36 H 1.085146 2.090183 4.463573 3.872410 4.928962 37 H 4.843136 3.491427 1.081569 2.237625 2.942350 38 H 6.211081 4.848761 2.717023 2.747372 2.167224 39 H 8.161641 6.879902 5.061218 4.654833 3.405988 40 H 6.957034 6.192261 5.915872 4.626331 3.406678 41 H 4.479451 3.776142 4.067827 2.668533 2.149134 42 H 2.698550 3.895742 6.104710 5.912478 7.106040 43 H 2.767873 3.484404 5.214349 5.385379 6.698602 26 27 28 29 30 26 C 0.000000 27 C 1.386215 0.000000 28 C 2.411220 1.401590 0.000000 29 C 2.791928 2.428971 1.402164 0.000000 30 C 2.417550 2.791177 2.410707 1.385505 0.000000 31 C 3.718122 2.451510 1.430161 2.452946 3.718242 32 H 12.501994 13.753053 13.977286 12.979910 11.650943 33 H 9.513704 10.865724 11.429317 10.742524 9.374111 34 H 8.965728 10.245531 10.618581 9.785952 8.439824 35 H 11.193440 12.217081 12.121286 10.976951 9.832219 36 H 6.255783 7.327602 7.317075 6.224777 4.925933 37 H 2.889867 4.223184 5.270849 5.307424 4.317273 38 H 1.084730 2.130071 3.386677 3.876526 3.408402 39 H 2.148229 1.084454 2.158240 3.410951 3.875617 40 H 3.876504 3.410876 2.158690 1.084590 2.148225 41 H 3.396579 3.875325 3.397133 2.146690 1.084210 42 H 8.303385 9.454226 9.570027 8.556363 7.270555 43 H 7.700074 8.951276 9.316735 8.513559 7.189757 31 32 33 34 35 31 C 0.000000 32 H 15.337246 0.000000 33 H 12.847897 4.165131 0.000000 34 H 12.005006 5.237735 3.874072 0.000000 35 H 13.327134 6.173304 7.363516 4.266104 0.000000 36 H 8.634190 6.803173 5.438725 4.507563 5.827859 37 H 6.603240 10.703364 7.228669 6.996707 10.097482 38 H 4.579657 12.497776 9.238130 8.885968 11.480273 39 H 2.673312 14.635145 11.579712 11.062347 13.189538 40 H 2.675173 13.325679 11.375010 10.298358 11.089129 41 H 4.596716 10.907772 8.950947 7.883030 8.962468 42 H 10.892955 4.586447 3.832926 4.531716 6.137724 43 H 10.691079 5.132606 2.763403 4.519730 7.247542 36 37 38 39 40 36 H 0.000000 37 H 5.542096 0.000000 38 H 6.610805 2.220510 0.000000 39 H 8.328561 4.666478 2.452569 0.000000 40 H 6.548330 6.332172 4.961066 4.305586 0.000000 41 H 4.117377 4.800188 4.302348 4.959775 2.479709 42 H 2.678053 7.079838 8.470573 10.383695 8.898127 43 H 3.314464 6.045141 7.654893 9.768936 9.050039 41 42 43 41 H 0.000000 42 H 6.538085 0.000000 43 H 6.685231 1.782610 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149857 0.0583344 0.0551686 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2970591717 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-76523.chk" B after Tr= -0.000284 0.001469 -0.002107 Rot= 1.000000 -0.000095 -0.000022 -0.000009 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 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= 37361523. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 11. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 2350 1862. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 11. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2601 1220. Error on total polarization charges = 0.00858 SCF Done: E(RAPF) = -1753.54143632 A.U. after 10 cycles NFock= 10 Conv=0.97D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000113559 -0.000216280 -0.000147596 2 9 0.000152995 0.000099425 0.000157581 3 9 -0.000159544 0.000190953 -0.000117681 4 8 -0.000144920 -0.000401922 0.000171034 5 1 0.000118655 0.000001038 -0.000087672 6 7 -0.000164549 -0.000208963 0.000150392 7 7 -0.000165289 0.000211545 -0.000047057 8 7 -0.000000381 -0.000035497 0.000057433 9 7 0.000042299 0.000053151 -0.000216570 10 7 -0.000002185 0.000863031 -0.000238055 11 6 0.000142360 0.000000029 0.000315278 12 6 0.000073191 -0.000093445 -0.000354886 13 6 0.000181161 -0.000033425 -0.000077006 14 6 0.000338393 0.000585264 -0.000307322 15 6 -0.000211641 -0.000578300 -0.000088823 16 6 0.000046663 0.000121634 0.000064818 17 6 -0.000143812 -0.000418664 -0.000120797 18 6 0.000074553 0.000527606 0.000057861 19 6 0.000089506 -0.000443621 0.000003709 20 6 -0.000128715 0.000659442 0.000043755 21 6 -0.000134516 0.000049937 0.000183849 22 6 -0.000152386 0.000214421 0.000178461 23 6 -0.000082198 0.000140850 0.000164010 24 6 0.000086231 -0.000247393 -0.000104860 25 6 0.000027679 -0.000018818 0.000004037 26 6 -0.000053418 0.000029499 0.000144920 27 6 0.000004419 -0.000220253 0.000107426 28 6 -0.000014341 0.001123440 -0.000307882 29 6 0.000079386 -0.000141899 -0.000245900 30 6 -0.000046325 0.000270898 0.000078960 31 6 0.000014857 -0.001865526 0.000510027 32 1 -0.000018609 -0.000011489 0.000056931 33 1 0.000017593 0.000023893 -0.000022453 34 1 0.000001254 -0.000032539 -0.000036670 35 1 0.000005091 -0.000003505 0.000029611 36 1 0.000053414 -0.000067657 0.000035893 37 1 -0.000004584 0.000029436 -0.000011624 38 1 -0.000019240 0.000028119 0.000039303 39 1 0.000006584 -0.000003379 -0.000016744 40 1 0.000010283 0.000006341 -0.000027587 41 1 -0.000002199 -0.000029202 0.000023490 42 1 -0.000011662 -0.000154501 0.000060883 43 1 -0.000019611 -0.000003671 -0.000062474 ------------------------------------------------------------------- Cartesian Forces: Max 0.001865526 RMS 0.000272596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001962575 RMS 0.000174502 Search for a local minimum. Step number 6 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 DE= 8.61D-06 DEPred=-2.55D-05 R=-3.38D-01 Trust test=-3.38D-01 RLast= 4.14D-02 DXMaxT set to 1.26D-01 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00230 0.00832 0.01048 0.01133 0.01180 Eigenvalues --- 0.01313 0.01426 0.01551 0.01643 0.01689 Eigenvalues --- 0.01707 0.01784 0.01819 0.01957 0.02029 Eigenvalues --- 0.02066 0.02067 0.02097 0.02117 0.02129 Eigenvalues --- 0.02137 0.02171 0.02172 0.02193 0.02203 Eigenvalues --- 0.02206 0.02211 0.02249 0.02273 0.02287 Eigenvalues --- 0.02315 0.02446 0.02462 0.02510 0.02541 Eigenvalues --- 0.03267 0.04419 0.05324 0.05694 0.07108 Eigenvalues --- 0.07263 0.08084 0.09411 0.11267 0.12871 Eigenvalues --- 0.15642 0.15980 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16014 0.16020 Eigenvalues --- 0.16209 0.17103 0.19819 0.21854 0.22146 Eigenvalues --- 0.22578 0.22980 0.23476 0.23557 0.23660 Eigenvalues --- 0.23716 0.23910 0.24581 0.24891 0.24966 Eigenvalues --- 0.24983 0.24995 0.24999 0.25414 0.25755 Eigenvalues --- 0.26648 0.27549 0.27998 0.28823 0.32963 Eigenvalues --- 0.34302 0.34405 0.34946 0.35055 0.35092 Eigenvalues --- 0.35303 0.35356 0.35369 0.35439 0.35527 Eigenvalues --- 0.35530 0.35782 0.35797 0.35880 0.36258 Eigenvalues --- 0.39686 0.40977 0.41588 0.42337 0.42864 Eigenvalues --- 0.43674 0.43990 0.44128 0.45370 0.45515 Eigenvalues --- 0.46028 0.46590 0.46646 0.46660 0.48105 Eigenvalues --- 0.48601 0.49569 0.51405 0.51849 0.52493 Eigenvalues --- 0.53147 0.53848 0.54264 0.55812 0.56940 Eigenvalues --- 0.59384 0.63152 1.26222 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-5.73696415D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.55339 0.50722 -0.06061 Iteration 1 RMS(Cart)= 0.00432001 RMS(Int)= 0.00004307 Iteration 2 RMS(Cart)= 0.00004356 RMS(Int)= 0.00000040 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35090 0.00016 -0.00026 0.00065 0.00039 3.35129 R2 3.19081 0.00011 -0.00023 0.00062 0.00039 3.19120 R3 2.54471 -0.00024 0.00025 -0.00059 -0.00034 2.54437 R4 2.58902 -0.00008 -0.00037 0.00027 -0.00010 2.58892 R5 1.82739 -0.00011 -0.00030 0.00040 0.00011 1.82750 R6 2.66089 0.00039 -0.00028 0.00079 0.00050 2.66139 R7 2.56883 0.00010 0.00009 -0.00007 0.00002 2.56885 R8 2.49534 -0.00033 -0.00006 -0.00011 -0.00017 2.49517 R9 2.55543 -0.00008 -0.00030 0.00043 0.00013 2.55555 R10 2.49605 -0.00009 -0.00000 -0.00005 -0.00006 2.49600 R11 2.54624 0.00016 -0.00005 0.00020 0.00015 2.54639 R12 2.72431 -0.00015 0.00021 -0.00045 -0.00024 2.72407 R13 2.53469 -0.00020 0.00002 -0.00022 -0.00020 2.53449 R14 2.53294 0.00006 0.00033 -0.00035 -0.00002 2.53292 R15 2.19709 0.00006 0.00005 -0.00007 -0.00001 2.19708 R16 2.04423 -0.00006 -0.00012 0.00013 0.00001 2.04424 R17 2.04148 -0.00003 -0.00011 0.00014 0.00003 2.04151 R18 2.92831 -0.00002 0.00004 -0.00012 -0.00008 2.92823 R19 2.05615 -0.00014 -0.00008 0.00002 -0.00006 2.05609 R20 2.06536 -0.00005 -0.00009 0.00010 0.00001 2.06538 R21 2.96136 0.00022 0.00093 -0.00090 0.00003 2.96139 R22 2.79146 0.00016 -0.00030 0.00053 0.00023 2.79169 R23 2.64318 -0.00006 -0.00007 0.00005 -0.00002 2.64316 R24 2.63674 0.00066 0.00011 0.00036 0.00047 2.63721 R25 2.62212 -0.00002 -0.00008 0.00011 0.00003 2.62215 R26 2.04730 0.00003 -0.00010 0.00018 0.00008 2.04738 R27 2.64002 0.00026 0.00004 0.00018 0.00022 2.64024 R28 2.60937 -0.00027 0.00012 -0.00054 -0.00042 2.60895 R29 2.05894 -0.00002 -0.00003 0.00001 -0.00002 2.05892 R30 2.58459 -0.00028 0.00011 -0.00042 -0.00031 2.58428 R31 2.61474 -0.00006 0.00035 -0.00050 -0.00015 2.61459 R32 2.05063 -0.00006 -0.00003 -0.00005 -0.00008 2.05055 R33 2.64974 -0.00014 -0.00006 -0.00014 -0.00020 2.64954 R34 2.04387 -0.00003 -0.00003 0.00001 -0.00002 2.04385 R35 2.78065 0.00008 0.00005 0.00000 0.00005 2.78070 R36 2.64883 0.00010 0.00009 -0.00007 0.00002 2.64885 R37 2.64969 0.00013 -0.00007 0.00020 0.00013 2.64982 R38 2.61957 -0.00016 0.00009 -0.00025 -0.00016 2.61941 R39 2.04984 -0.00004 -0.00012 0.00016 0.00004 2.04988 R40 2.64862 0.00006 -0.00004 0.00012 0.00007 2.64869 R41 2.04932 -0.00001 -0.00008 0.00011 0.00003 2.04935 R42 2.64971 0.00012 0.00004 0.00001 0.00006 2.64976 R43 2.70261 -0.00010 -0.00003 -0.00003 -0.00007 2.70254 R44 2.61823 -0.00014 0.00007 -0.00020 -0.00013 2.61810 R45 2.04958 0.00000 -0.00009 0.00014 0.00005 2.04963 R46 2.04886 -0.00004 -0.00003 0.00002 -0.00001 2.04885 A1 1.55453 -0.00011 0.00032 -0.00063 -0.00031 1.55422 A2 1.90400 0.00005 0.00054 -0.00079 -0.00025 1.90375 A3 1.78760 -0.00011 -0.00085 0.00112 0.00026 1.78787 A4 1.78565 -0.00022 -0.00095 0.00116 0.00021 1.78586 A5 1.91522 0.00010 0.00054 -0.00069 -0.00015 1.91507 A6 2.11231 -0.00015 -0.00023 0.00011 -0.00012 2.11219 A7 2.25515 0.00005 -0.00032 0.00059 0.00027 2.25542 A8 1.95882 -0.00006 0.00025 -0.00046 -0.00022 1.95861 A9 2.01064 0.00021 0.00108 -0.00134 -0.00025 2.01038 A10 2.15128 -0.00009 -0.00051 0.00065 0.00014 2.15142 A11 2.12123 -0.00012 -0.00056 0.00068 0.00012 2.12135 A12 1.92565 0.00002 0.00018 -0.00024 -0.00006 1.92558 A13 2.21562 -0.00002 -0.00007 0.00008 0.00001 2.21564 A14 2.14191 -0.00000 -0.00011 0.00016 0.00005 2.14196 A15 1.96121 -0.00017 -0.00001 -0.00015 -0.00016 1.96105 A16 1.87715 0.00009 -0.00020 0.00056 0.00036 1.87751 A17 1.90823 0.00002 0.00005 -0.00019 -0.00014 1.90810 A18 1.91993 0.00005 0.00009 0.00003 0.00012 1.92005 A19 1.88368 0.00004 0.00034 -0.00059 -0.00025 1.88343 A20 1.91353 -0.00003 -0.00028 0.00035 0.00007 1.91359 A21 1.83768 -0.00021 -0.00014 -0.00035 -0.00050 1.83719 A22 1.95225 -0.00003 -0.00028 -0.00002 -0.00030 1.95195 A23 1.95882 -0.00000 0.00093 -0.00197 -0.00104 1.95778 A24 1.93027 0.00028 -0.00039 0.00128 0.00088 1.93115 A25 1.93823 0.00008 -0.00042 0.00114 0.00071 1.93894 A26 1.84860 -0.00011 0.00028 -0.00000 0.00028 1.84888 A27 2.09264 -0.00025 -0.00071 0.00049 -0.00022 2.09242 A28 2.12507 0.00039 0.00069 -0.00038 0.00030 2.12537 A29 2.06407 -0.00014 0.00004 -0.00013 -0.00008 2.06399 A30 2.07725 0.00009 0.00024 -0.00008 0.00016 2.07742 A31 2.13493 -0.00002 -0.00037 0.00037 0.00000 2.13493 A32 2.06934 -0.00007 0.00021 -0.00042 -0.00021 2.06912 A33 2.06569 -0.00003 -0.00007 0.00011 0.00004 2.06573 A34 2.08969 0.00004 0.00023 -0.00024 -0.00002 2.08968 A35 2.12636 -0.00001 -0.00021 0.00021 0.00001 2.12637 A36 2.06557 -0.00009 -0.00004 -0.00036 -0.00040 2.06517 A37 2.06886 0.00005 -0.00005 0.00031 0.00026 2.06912 A38 2.14706 0.00004 0.00008 0.00006 0.00013 2.14720 A39 2.09763 0.00027 0.00022 0.00057 0.00079 2.09843 A40 2.05526 0.00039 0.00051 0.00005 0.00055 2.05581 A41 2.09612 -0.00028 -0.00022 0.00008 -0.00014 2.09599 A42 2.13112 -0.00012 -0.00031 -0.00013 -0.00044 2.13068 A43 2.23143 -0.00008 0.00101 -0.00168 -0.00067 2.23076 A44 2.04177 0.00007 -0.00038 0.00082 0.00044 2.04220 A45 2.00996 0.00001 -0.00063 0.00086 0.00023 2.01019 A46 1.96574 0.00009 -0.00031 0.00059 0.00028 1.96601 A47 2.19068 -0.00007 0.00056 -0.00097 -0.00041 2.19027 A48 2.12555 -0.00003 -0.00025 0.00035 0.00011 2.12566 A49 1.94806 0.00002 -0.00005 0.00009 0.00004 1.94810 A50 2.09951 0.00000 -0.00019 0.00027 0.00008 2.09959 A51 2.23557 -0.00002 0.00023 -0.00035 -0.00012 2.23545 A52 1.99757 0.00006 -0.00021 0.00042 0.00021 1.99778 A53 2.09700 -0.00002 0.00015 -0.00032 -0.00017 2.09683 A54 2.18856 -0.00005 0.00006 -0.00011 -0.00005 2.18851 A55 2.12313 -0.00005 -0.00012 0.00012 0.00000 2.12313 A56 2.08077 0.00004 0.00005 -0.00002 0.00003 2.08080 A57 2.07928 0.00001 0.00006 -0.00010 -0.00003 2.07925 A58 2.10570 0.00005 0.00000 0.00008 0.00008 2.10578 A59 2.10773 0.00001 0.00007 -0.00009 -0.00002 2.10771 A60 2.06973 -0.00007 -0.00007 0.00001 -0.00006 2.06967 A61 2.08995 -0.00007 -0.00015 0.00013 -0.00001 2.08994 A62 2.09977 0.00002 -0.00001 0.00004 0.00003 2.09980 A63 2.09346 0.00005 0.00016 -0.00018 -0.00002 2.09344 A64 2.09561 0.00004 0.00020 -0.00026 -0.00007 2.09554 A65 2.09313 -0.00044 -0.00028 -0.00007 -0.00035 2.09277 A66 2.09445 0.00039 0.00009 0.00033 0.00042 2.09487 A67 2.08938 0.00002 -0.00011 0.00021 0.00010 2.08948 A68 2.09317 0.00002 0.00017 -0.00023 -0.00006 2.09311 A69 2.10063 -0.00004 -0.00006 0.00002 -0.00004 2.10059 A70 2.10643 -0.00006 -0.00001 -0.00006 -0.00007 2.10637 A71 2.07814 0.00002 0.00015 -0.00022 -0.00007 2.07807 A72 2.09861 0.00004 -0.00014 0.00028 0.00014 2.09875 A73 3.11860 0.00196 0.01484 0.01068 0.02552 3.14413 A74 3.14056 0.00005 0.00070 -0.00017 0.00053 3.14109 D1 -0.00660 0.00003 -0.00122 0.00243 0.00121 -0.00539 D2 3.08256 -0.00000 -0.00117 0.00184 0.00066 3.08323 D3 0.00066 -0.00003 0.00111 -0.00233 -0.00122 -0.00056 D4 3.13273 -0.00001 0.00047 -0.00097 -0.00050 3.13223 D5 -2.89701 -0.00002 -0.00092 0.00193 0.00101 -2.89600 D6 -0.79961 0.00017 -0.00163 0.00324 0.00161 -0.79801 D7 1.27545 0.00001 -0.00083 0.00188 0.00105 1.27650 D8 0.00366 -0.00009 -0.00158 0.00138 -0.00020 0.00346 D9 3.13664 0.00001 0.00045 -0.00058 -0.00013 3.13651 D10 -0.00522 0.00005 0.00061 -0.00044 0.00017 -0.00505 D11 3.13715 0.00004 0.00087 -0.00090 -0.00003 3.13712 D12 -0.00275 -0.00006 -0.00134 0.00131 -0.00003 -0.00278 D13 -3.11331 -0.00004 -0.00108 0.00119 0.00011 -3.11320 D14 -0.00061 0.00009 0.00183 -0.00169 0.00015 -0.00046 D15 -3.13375 -0.00000 -0.00016 0.00023 0.00008 -3.13367 D16 0.00530 0.00001 0.00047 -0.00056 -0.00009 0.00521 D17 -3.13702 0.00002 0.00022 -0.00013 0.00009 -3.13693 D18 3.11257 -0.00001 0.00019 -0.00045 -0.00026 3.11232 D19 -0.02975 -0.00000 -0.00006 -0.00001 -0.00007 -0.02982 D20 1.78418 0.00002 -0.00027 0.00065 0.00038 1.78456 D21 -0.33131 -0.00000 -0.00024 0.00032 0.00008 -0.33123 D22 -2.40791 -0.00003 0.00018 -0.00031 -0.00013 -2.40804 D23 -1.31970 0.00004 0.00003 0.00053 0.00056 -1.31915 D24 2.84799 0.00001 0.00006 0.00021 0.00026 2.84825 D25 0.77138 -0.00001 0.00048 -0.00043 0.00005 0.77143 D26 0.01092 -0.00002 0.00099 -0.00184 -0.00085 0.01007 D27 -3.08047 0.00002 0.00091 -0.00122 -0.00031 -3.08078 D28 -0.01061 -0.00001 -0.00013 0.00004 -0.00010 -0.01071 D29 -3.14146 0.00000 -0.00032 0.00057 0.00024 -3.14122 D30 1.13508 0.00000 0.00263 -0.00254 0.00009 1.13517 D31 -0.97676 0.00001 0.00326 -0.00299 0.00027 -0.97649 D32 -3.02396 -0.00008 0.00343 -0.00450 -0.00107 -3.02503 D33 -3.05731 0.00005 0.00243 -0.00190 0.00053 -3.05678 D34 1.11404 0.00005 0.00307 -0.00236 0.00071 1.11474 D35 -0.93316 -0.00003 0.00323 -0.00387 -0.00064 -0.93379 D36 -0.97022 0.00006 0.00234 -0.00182 0.00053 -0.96969 D37 -3.08206 0.00007 0.00298 -0.00227 0.00071 -3.08135 D38 1.15393 -0.00002 0.00314 -0.00378 -0.00064 1.15329 D39 -0.04093 -0.00006 0.00085 -0.00474 -0.00389 -0.04482 D40 -3.12465 -0.00009 0.00041 -0.00438 -0.00397 -3.12862 D41 2.00144 -0.00016 0.00024 -0.00437 -0.00413 1.99731 D42 -1.08228 -0.00019 -0.00020 -0.00401 -0.00421 -1.08649 D43 -2.18014 0.00003 -0.00032 -0.00230 -0.00262 -2.18277 D44 1.01932 0.00000 -0.00076 -0.00194 -0.00270 1.01662 D45 0.11082 -0.00004 0.00169 -0.00271 -0.00102 0.10980 D46 -3.02228 -0.00006 0.00115 -0.00234 -0.00120 -3.02347 D47 -1.94093 0.00016 0.00155 -0.00175 -0.00020 -1.94113 D48 1.20916 0.00015 0.00101 -0.00138 -0.00037 1.20879 D49 2.24585 -0.00015 0.00209 -0.00391 -0.00183 2.24402 D50 -0.88725 -0.00017 0.00155 -0.00355 -0.00200 -0.88925 D51 -3.10795 -0.00002 -0.00035 0.00030 -0.00004 -3.10799 D52 -0.02921 -0.00004 0.00127 -0.00223 -0.00096 -0.03017 D53 -0.02221 0.00003 0.00010 -0.00005 0.00004 -0.02217 D54 3.05652 0.00001 0.00171 -0.00259 -0.00087 3.05565 D55 0.05584 -0.00001 0.00129 -0.00112 0.00017 0.05601 D56 -3.12566 -0.00002 0.00065 -0.00106 -0.00041 -3.12607 D57 -3.02880 -0.00004 0.00089 -0.00079 0.00010 -3.02870 D58 0.07288 -0.00004 0.00025 -0.00073 -0.00048 0.07241 D59 3.14113 -0.00001 0.00047 -0.00080 -0.00033 3.14080 D60 -0.05836 0.00000 -0.00057 0.00090 0.00033 -0.05803 D61 0.06002 0.00000 -0.00106 0.00161 0.00054 0.06056 D62 -3.13948 0.00002 -0.00210 0.00331 0.00121 -3.13827 D63 -3.11089 -0.00000 -0.00040 0.00075 0.00035 -3.11054 D64 0.09132 0.00001 -0.00024 0.00068 0.00044 0.09176 D65 0.08938 -0.00001 0.00066 -0.00099 -0.00032 0.08906 D66 -2.99159 0.00000 0.00082 -0.00105 -0.00023 -2.99183 D67 -0.03866 0.00000 -0.00030 0.00021 -0.00009 -0.03875 D68 3.03942 -0.00001 -0.00047 0.00029 -0.00018 3.03924 D69 3.05867 0.00004 -0.00079 0.00071 -0.00008 3.05860 D70 -0.04210 0.00003 -0.00015 0.00065 0.00050 -0.04160 D71 0.07793 0.00001 0.00061 -0.00080 -0.00019 0.07774 D72 -3.12060 -0.00002 0.00066 -0.00144 -0.00078 -3.12138 D73 -3.07203 0.00003 0.00115 -0.00116 -0.00001 -3.07204 D74 0.01263 -0.00000 0.00120 -0.00181 -0.00061 0.01202 D75 0.00546 0.00003 -0.00082 0.00186 0.00104 0.00650 D76 3.13566 0.00002 -0.00062 0.00130 0.00068 3.13634 D77 -3.12568 0.00001 -0.00012 0.00037 0.00025 -3.12543 D78 0.00452 -0.00000 0.00008 -0.00019 -0.00011 0.00441 D79 -3.05723 -0.00003 0.00100 -0.00198 -0.00098 -3.05821 D80 0.08363 -0.00002 0.00089 -0.00173 -0.00083 0.08280 D81 0.09636 -0.00001 0.00079 -0.00139 -0.00060 0.09576 D82 -3.04596 -0.00001 0.00069 -0.00114 -0.00046 -3.04642 D83 -3.13895 0.00000 -0.00007 0.00016 0.00009 -3.13885 D84 0.00983 -0.00000 -0.00008 0.00015 0.00007 0.00990 D85 0.00338 -0.00000 0.00003 -0.00008 -0.00005 0.00333 D86 -3.13103 -0.00001 0.00002 -0.00010 -0.00008 -3.13111 D87 3.13922 -0.00000 0.00008 -0.00016 -0.00008 3.13914 D88 -0.00112 -0.00000 0.00015 -0.00029 -0.00014 -0.00126 D89 -0.00309 0.00000 -0.00002 0.00008 0.00006 -0.00303 D90 3.13975 0.00000 0.00005 -0.00005 0.00001 3.13976 D91 -0.00128 0.00000 -0.00002 0.00004 0.00002 -0.00126 D92 -3.14039 -0.00000 -0.00003 0.00002 -0.00001 -3.14040 D93 3.13328 0.00001 -0.00000 0.00006 0.00005 3.13333 D94 -0.00583 0.00000 -0.00001 0.00004 0.00002 -0.00581 D95 -0.00115 -0.00000 -0.00001 0.00001 -0.00000 -0.00116 D96 3.14158 -0.00001 0.00000 -0.00008 -0.00008 3.14150 D97 3.13797 0.00000 -0.00000 0.00003 0.00003 3.13800 D98 -0.00249 -0.00000 0.00001 -0.00006 -0.00005 -0.00253 D99 0.00144 0.00000 0.00003 -0.00001 0.00001 0.00145 D100 -3.14097 -0.00000 -0.00001 0.00000 -0.00001 -3.14097 D101 -3.14129 0.00001 0.00001 0.00008 0.00009 -3.14120 D102 -0.00051 0.00000 -0.00002 0.00009 0.00007 -0.00044 D103 0.00070 -0.00000 -0.00001 -0.00003 -0.00004 0.00066 D104 3.14103 -0.00000 -0.00008 0.00010 0.00001 3.14104 D105 -3.14007 -0.00000 0.00002 -0.00005 -0.00002 -3.14009 D106 0.00026 0.00000 -0.00005 0.00008 0.00003 0.00029 Item Value Threshold Converged? Maximum Force 0.001963 0.000002 NO RMS Force 0.000175 0.000001 NO Maximum Displacement 0.039375 0.000006 NO RMS Displacement 0.004322 0.000004 NO Predicted change in Energy=-2.863494D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.183045 5.350363 7.720585 2 9 0 -0.343992 7.436004 1.446038 3 9 0 2.953036 10.165358 4.811231 4 8 0 2.710195 5.929622 5.035916 5 1 0 1.761560 5.745643 4.997575 6 7 0 5.183623 6.069517 1.638175 7 7 0 4.921216 8.136082 2.521993 8 7 0 4.748707 7.187440 3.470225 9 7 0 1.877009 7.721791 8.749181 10 7 0 -0.091709 9.156241 15.952969 11 6 0 5.178597 7.415173 1.445599 12 6 0 4.904902 5.965304 2.924595 13 6 0 4.407790 7.544272 4.824630 14 6 0 2.905688 7.320969 5.132767 15 6 0 2.010040 8.107686 4.115572 16 6 0 1.192623 7.408954 3.221165 17 6 0 0.437419 8.122228 2.301224 18 6 0 0.418516 9.519194 2.288382 19 6 0 1.258663 10.193652 3.151698 20 6 0 2.050344 9.499682 4.024523 21 6 0 2.554108 7.841642 6.469817 22 6 0 2.196510 7.119238 7.594342 23 6 0 1.750872 5.497752 9.346392 24 6 0 1.634807 6.841245 9.730277 25 6 0 1.267304 7.314923 11.074088 26 6 0 1.103617 6.428142 12.147225 27 6 0 0.753915 6.896594 13.404055 28 6 0 0.563196 8.270444 13.605864 29 6 0 0.727226 9.166493 12.539873 30 6 0 1.076531 8.687599 11.287641 31 6 0 0.202233 8.757542 14.901124 32 1 0 5.377141 7.878379 0.488398 33 1 0 4.807528 5.053747 3.496146 34 1 0 1.170518 6.326493 3.181095 35 1 0 -0.297417 10.024371 1.640837 36 1 0 2.566824 8.919066 6.598072 37 1 0 1.591727 4.615106 9.950860 38 1 0 1.254119 5.362172 12.014042 39 1 0 0.629811 6.205655 14.230663 40 1 0 0.579641 10.229217 12.698706 41 1 0 1.205104 9.372696 10.457215 42 1 0 4.664348 8.592577 4.962660 43 1 0 4.988066 6.929732 5.517564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.078541 0.000000 3 F 5.678151 5.444657 0.000000 4 O 2.796583 4.948178 4.248637 0.000000 5 H 2.783645 4.461399 4.581290 0.967071 0.000000 6 N 6.820291 5.697255 5.640897 4.205004 4.806348 7 N 6.502551 5.419428 3.637624 4.009600 4.671845 8 N 5.293679 5.485863 3.727027 2.861648 3.651661 9 N 2.602948 7.638744 4.757762 4.206472 4.241820 10 N 9.350474 14.610746 11.594270 11.723642 11.622712 11 C 7.253428 5.522627 4.883045 4.603287 5.203845 12 C 5.548710 5.648006 5.000964 3.045602 3.771750 13 C 4.260197 5.831469 2.997763 2.352353 3.204295 14 C 3.332012 4.915854 2.862896 1.408349 1.951656 15 C 4.541903 3.622020 2.367953 2.466012 2.533558 16 C 5.046138 2.347976 3.636637 2.790120 2.499184 17 C 6.332450 1.346420 4.099128 4.177508 3.830381 18 C 7.071178 2.372897 3.634018 5.068113 4.835617 19 C 6.722102 3.616960 2.371867 4.882538 4.841999 20 C 5.558357 4.079239 1.369996 3.768773 3.888835 21 C 2.812220 5.813938 2.882656 2.395048 2.681201 22 C 1.773425 6.660039 4.194864 2.867857 2.969704 23 C 1.688711 8.400051 6.618113 4.437005 4.355889 24 C 2.561671 8.538032 6.081486 4.901484 4.859514 25 C 3.993002 9.762698 7.084494 6.360858 6.295311 26 C 4.682085 10.845587 8.438243 7.307553 7.212225 27 C 6.060947 12.020421 9.452914 8.647995 8.544527 28 C 6.766630 12.222137 9.308469 9.139642 9.050598 29 C 6.317261 11.278974 8.104558 8.409451 8.346156 30 C 5.008533 10.022051 6.902820 7.025621 6.977771 31 C 8.191008 13.530859 10.552478 10.564532 10.468205 32 H 8.300461 5.817570 5.458338 5.620514 6.160655 33 H 4.982146 6.034587 5.594387 2.745333 3.465678 34 H 4.752369 2.556399 4.535593 2.443046 1.996576 35 H 8.059925 2.596105 4.542766 6.110586 5.815032 36 H 3.760713 6.100473 2.212511 3.376042 3.644263 37 H 2.421649 9.167140 7.685977 5.209184 5.083501 38 H 4.392814 10.887489 8.822550 7.150972 7.045236 39 H 6.747235 12.880554 10.478660 9.431202 9.313559 40 H 7.152329 11.630893 8.237071 9.041246 8.989260 41 H 4.962326 9.346217 5.963280 6.596252 6.578208 42 H 4.926963 6.227982 2.329197 3.303848 4.066009 43 H 3.900750 6.727888 3.887099 2.533950 3.476032 6 7 8 9 10 6 N 0.000000 7 N 2.262892 0.000000 8 N 2.189820 1.352341 0.000000 9 N 8.014369 6.943825 6.033204 0.000000 10 N 15.565035 14.372239 13.532357 7.604476 0.000000 11 C 1.359375 1.320825 2.082254 8.021023 15.532908 12 C 1.320387 2.207857 1.347489 6.795527 14.313865 13 C 3.595875 2.432280 1.441515 4.673164 12.111311 14 C 4.355146 3.397485 2.485678 3.781175 11.376703 15 C 4.512567 3.318923 2.960342 4.651552 12.068172 16 C 4.497558 3.862637 3.571671 5.578997 12.915159 17 C 5.213416 4.489250 4.563727 6.618831 13.701069 18 C 5.918554 4.716130 5.058101 6.862928 13.678926 19 C 5.891057 4.247873 4.617270 6.150143 12.914033 20 C 5.222846 3.515524 3.596508 5.051072 12.124115 21 C 5.779233 4.612506 3.773830 2.380825 9.932708 22 C 6.745420 5.846942 4.850433 1.341195 8.902358 23 C 8.457382 7.973976 6.809655 2.306279 7.773449 24 C 8.869711 8.027232 7.000320 1.340363 6.860172 25 C 10.291990 9.336151 8.363920 2.437720 5.388956 26 C 11.278972 10.494581 9.442116 3.717307 4.832703 27 C 12.599298 11.718448 10.710926 4.859028 3.509707 28 C 13.016067 11.910608 11.019191 5.061076 2.592767 29 C 12.177756 10.909135 10.116692 4.216457 3.509984 30 C 10.809012 9.587615 8.766261 2.831489 4.832152 31 C 14.420317 13.262651 12.401657 6.459416 1.162644 32 H 2.152073 2.099949 3.124679 8.973070 16.452787 33 H 2.150650 3.234608 2.134661 6.580333 14.000194 34 H 4.307162 4.216250 3.691648 5.783560 13.142354 35 H 6.758896 5.619271 6.071096 7.781938 14.339912 36 H 6.290321 4.771860 4.188384 2.556674 9.728214 37 H 9.171574 8.869658 7.653892 3.343189 7.712404 38 H 11.117552 10.547093 9.409599 4.076164 5.632172 39 H 13.391284 12.618861 11.563573 5.822441 3.491832 40 H 12.682078 11.260372 10.573475 4.854802 3.491735 41 H 10.223261 8.849094 8.133295 2.468668 5.650831 42 H 4.205673 2.496243 2.051558 4.781764 11.988523 43 H 3.978426 3.230046 2.077331 4.555149 11.817747 11 12 13 14 15 11 C 0.000000 12 C 2.089129 0.000000 13 C 3.468236 2.519999 0.000000 14 C 4.332459 3.272722 1.549555 0.000000 15 C 4.200963 3.793212 2.563085 1.567098 0.000000 16 C 4.363560 3.994132 3.595373 2.568376 1.398699 17 C 4.869372 4.999932 4.739774 3.840834 2.401085 18 C 5.272149 5.758694 5.123200 4.371355 2.804270 19 C 5.098687 5.587984 4.442400 3.858709 2.417618 20 C 4.558727 4.674417 3.165652 2.589712 1.395553 21 C 5.684416 4.649245 2.496238 1.477298 2.430896 22 C 6.840137 5.520280 3.569554 2.569627 3.621276 23 C 8.823170 7.169797 5.629724 4.734169 5.851529 24 C 9.029050 7.601191 5.678825 4.793993 5.767979 25 C 10.393078 9.025954 6.997927 6.163087 7.042803 26 C 11.493672 9.986035 8.110715 7.297070 8.255297 27 C 12.761325 11.310044 9.347557 8.557127 9.450953 28 C 13.034779 11.758129 9.613443 8.842066 9.601327 29 C 12.081587 10.961485 8.700754 7.938316 8.586939 30 C 10.738333 9.592073 7.360366 6.564751 7.255777 31 C 14.408932 13.166204 10.986103 10.236855 10.955300 32 H 1.081764 3.133356 4.455803 5.290459 4.954427 33 H 3.149407 1.080319 2.850856 3.381689 4.187621 34 H 4.501318 3.760568 3.829376 2.794427 2.179608 35 H 6.069000 6.722216 6.198903 5.455442 3.888747 36 H 5.969173 5.261725 2.902466 2.194506 2.670421 37 H 9.646008 7.884705 6.541289 5.679983 6.813493 38 H 11.458985 9.813768 8.148303 7.342786 8.396135 39 H 13.623959 12.089721 10.224406 9.444324 10.384499 40 H 12.478048 11.507480 9.157769 8.432783 8.956401 41 H 10.041403 9.057549 6.732484 5.954101 6.516487 42 H 3.744390 3.333788 1.088034 2.176880 2.828079 43 H 4.105223 2.767766 1.092950 2.153470 3.495969 16 17 18 19 20 16 C 0.000000 17 C 1.387583 0.000000 18 C 2.433607 1.397154 0.000000 19 C 2.786347 2.385067 1.380599 0.000000 20 C 2.398377 2.732886 2.382736 1.367544 0.000000 21 C 3.548887 4.683617 4.985913 4.268494 2.997055 22 C 4.496265 5.667229 6.088864 5.483490 4.293191 23 C 6.440709 7.632000 8.231809 7.788965 6.665389 24 C 6.548767 7.633183 8.002036 7.393092 6.308375 25 C 7.853841 8.848932 9.097686 8.429200 7.421772 26 C 8.980226 10.012866 10.354746 9.753082 8.735499 27 C 10.205206 11.174758 11.425792 10.781289 9.820001 28 C 10.439363 11.306311 11.387086 10.652323 9.773675 29 C 9.494411 10.295844 10.262201 9.459138 8.623969 30 C 8.168013 9.026838 9.061523 8.276166 7.372969 31 C 11.799194 12.618099 12.637569 11.883916 11.057429 32 H 5.019817 5.267509 5.524506 5.423608 5.118631 33 H 4.323210 5.471861 6.376702 6.255534 5.258097 34 H 1.083428 2.129853 3.399380 3.868275 3.399205 35 H 3.399716 2.143419 1.089531 2.175487 3.386627 36 H 3.946183 4.861298 4.852712 3.900429 2.688312 37 H 7.297510 8.494072 9.172790 8.801119 7.693561 38 H 9.028165 10.130337 10.609785 10.093778 9.032462 39 H 11.089352 12.083947 12.395252 11.791651 10.818217 40 H 9.907241 10.609773 10.435754 9.571191 8.828173 41 H 7.497790 8.286930 8.207925 7.351695 6.489229 42 H 4.060375 5.017111 5.102693 4.176328 2.921636 43 H 4.461893 5.698709 6.165527 5.491716 4.178999 21 22 23 24 25 21 C 0.000000 22 C 1.383583 0.000000 23 C 3.796537 2.428474 0.000000 24 C 3.532211 2.225985 1.402074 0.000000 25 C 4.809638 3.606986 2.553602 1.471482 0.000000 26 C 6.027842 4.732946 3.021462 2.508875 1.401712 27 C 7.226166 5.990277 4.406281 3.778317 2.422254 28 C 7.420968 6.334933 5.219338 4.267450 2.796189 29 C 6.475979 5.550524 4.970496 3.758232 2.422503 30 C 5.109824 4.165881 3.794510 2.479128 1.402226 31 C 8.800973 7.749209 6.624165 5.697554 4.226313 32 H 6.614245 7.822222 9.863127 10.024622 11.369481 33 H 4.657572 5.280046 6.615562 7.219813 8.664370 34 H 3.876298 4.599767 6.247760 6.585766 7.955231 35 H 6.017852 7.078396 9.168497 8.905326 9.938596 36 H 1.085104 2.090231 4.463679 3.872558 4.929173 37 H 4.842972 3.491363 1.081561 2.237456 2.942092 38 H 6.210972 4.848621 2.716892 2.747392 2.167239 39 H 8.161502 6.879675 5.061028 4.654832 3.406000 40 H 6.956874 6.191992 5.915789 4.626370 3.406666 41 H 4.479206 3.775844 4.067798 2.668582 2.149146 42 H 2.699729 3.897012 6.106012 5.914005 7.107873 43 H 2.768126 3.484495 5.214395 5.385084 6.698314 26 27 28 29 30 26 C 0.000000 27 C 1.386132 0.000000 28 C 2.411173 1.401629 0.000000 29 C 2.791847 2.428984 1.402194 0.000000 30 C 2.417595 2.791235 2.410745 1.385438 0.000000 31 C 3.717870 2.451264 1.430125 2.453236 3.718407 32 H 12.501778 13.753266 13.978401 12.981487 11.652199 33 H 9.510473 10.862529 11.426631 10.740230 9.371905 34 H 8.966956 10.247316 10.621845 9.790241 8.443917 35 H 11.192853 12.217266 12.123481 10.980657 9.835422 36 H 6.256099 7.327922 7.317403 6.224977 4.926115 37 H 2.889528 4.222757 5.270524 5.307115 4.317130 38 H 1.084749 2.129975 3.386638 3.876464 3.408469 39 H 2.148186 1.084471 2.158278 3.410985 3.875691 40 H 3.876449 3.410904 2.158703 1.084616 2.148160 41 H 3.396591 3.875374 3.397204 2.146707 1.084203 42 H 8.305514 9.456479 9.572261 8.558297 7.272334 43 H 7.700191 8.951306 9.316522 8.512971 7.189158 31 32 33 34 35 31 C 0.000000 32 H 15.338816 0.000000 33 H 12.845246 4.165280 0.000000 34 H 12.008607 5.230166 3.866132 0.000000 35 H 13.330031 6.175274 7.362726 4.266326 0.000000 36 H 8.634700 6.805074 5.439061 4.510746 5.830931 37 H 6.602695 10.701238 7.224757 6.995425 10.093835 38 H 4.579328 12.496843 9.234522 8.885823 11.478098 39 H 2.672913 14.635061 11.576272 11.063450 13.188861 40 H 2.675614 13.327944 11.373110 10.303656 11.094488 41 H 4.597009 10.909454 8.949149 7.888122 8.967206 42 H 10.895446 4.586631 3.833339 4.529455 6.140330 43 H 10.690944 5.132624 2.763701 4.516266 7.248596 36 37 38 39 40 36 H 0.000000 37 H 5.542208 0.000000 38 H 6.611159 2.220091 0.000000 39 H 8.328929 4.666031 2.452475 0.000000 40 H 6.548522 6.331921 4.961030 4.305631 0.000000 41 H 4.117408 4.800056 4.302373 4.959840 2.479741 42 H 2.679696 7.081201 8.472730 10.386085 8.899990 43 H 3.314719 6.045389 7.655314 9.769174 9.049288 41 42 43 41 H 0.000000 42 H 6.539502 0.000000 43 H 6.684237 1.782629 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149598 0.0583465 0.0551794 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.3597081650 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-76523.chk" B after Tr= 0.002975 -0.002343 0.002257 Rot= 1.000000 0.000083 -0.000006 -0.000120 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= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 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= 37425072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2303. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2373 1506. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2303. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2842 1268. Error on total polarization charges = 0.00858 SCF Done: E(RAPF) = -1753.54146209 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000021873 -0.000130591 0.000027748 2 9 0.000068589 0.000026701 0.000092956 3 9 -0.000072049 0.000078841 -0.000116723 4 8 -0.000188244 -0.000326919 0.000054606 5 1 0.000150284 -0.000000277 -0.000121797 6 7 -0.000107559 -0.000262957 0.000037771 7 7 -0.000174875 0.000272860 0.000013317 8 7 0.000053874 0.000011788 -0.000132437 9 7 -0.000009551 0.000022650 -0.000207491 10 7 -0.000000635 -0.000087777 0.000096287 11 6 0.000102688 -0.000060102 0.000413205 12 6 0.000038573 -0.000041006 -0.000286413 13 6 0.000077513 -0.000024058 -0.000015634 14 6 0.000182955 0.000428815 -0.000158881 15 6 -0.000122647 -0.000351435 -0.000051271 16 6 0.000041514 0.000086465 0.000013407 17 6 -0.000059309 -0.000272161 -0.000116198 18 6 0.000027872 0.000342019 0.000031543 19 6 0.000070340 -0.000236000 0.000040918 20 6 -0.000062982 0.000411811 0.000045001 21 6 -0.000029355 0.000039678 0.000092655 22 6 -0.000003668 0.000148347 0.000104793 23 6 0.000026526 0.000078015 0.000098073 24 6 0.000002448 -0.000188823 -0.000001590 25 6 0.000008074 -0.000027873 0.000026992 26 6 -0.000013963 -0.000075344 0.000061209 27 6 0.000019100 -0.000107154 -0.000012734 28 6 -0.000006454 -0.000085462 0.000106454 29 6 0.000012870 0.000086474 -0.000072116 30 6 -0.000024821 0.000132997 0.000090426 31 6 0.000016207 0.000174213 -0.000232185 32 1 -0.000023377 -0.000017121 0.000063456 33 1 0.000020530 0.000037369 -0.000027671 34 1 -0.000003189 -0.000007267 0.000007867 35 1 -0.000002158 -0.000013316 0.000023811 36 1 0.000026316 -0.000046093 0.000016670 37 1 0.000004188 0.000021860 -0.000012734 38 1 -0.000014657 0.000040247 0.000019786 39 1 0.000009575 -0.000003989 -0.000032359 40 1 0.000008908 -0.000010063 -0.000017817 41 1 -0.000010366 -0.000007499 0.000037597 42 1 -0.000003238 -0.000086716 0.000043322 43 1 -0.000013975 0.000028852 -0.000043820 ------------------------------------------------------------------- Cartesian Forces: Max 0.000428815 RMS 0.000121942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000378141 RMS 0.000082782 Search for a local minimum. Step number 7 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 DE= -2.58D-05 DEPred=-2.86D-05 R= 9.00D-01 TightC=F SS= 1.41D+00 RLast= 2.78D-02 DXNew= 2.1213D-01 8.3422D-02 Trust test= 9.00D-01 RLast= 2.78D-02 DXMaxT set to 1.26D-01 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00239 0.00865 0.01034 0.01136 0.01180 Eigenvalues --- 0.01312 0.01459 0.01554 0.01652 0.01690 Eigenvalues --- 0.01705 0.01784 0.01822 0.01966 0.02029 Eigenvalues --- 0.02066 0.02067 0.02096 0.02129 0.02135 Eigenvalues --- 0.02140 0.02171 0.02172 0.02190 0.02203 Eigenvalues --- 0.02206 0.02209 0.02250 0.02278 0.02315 Eigenvalues --- 0.02340 0.02450 0.02474 0.02510 0.02638 Eigenvalues --- 0.03279 0.04428 0.05484 0.06672 0.07256 Eigenvalues --- 0.07854 0.08361 0.09422 0.12425 0.13019 Eigenvalues --- 0.15737 0.15980 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16006 0.16013 0.16042 Eigenvalues --- 0.16241 0.17256 0.19354 0.22025 0.22152 Eigenvalues --- 0.22952 0.23054 0.23490 0.23557 0.23629 Eigenvalues --- 0.23720 0.23974 0.24538 0.24882 0.24966 Eigenvalues --- 0.24994 0.24999 0.25185 0.25401 0.25840 Eigenvalues --- 0.26578 0.27503 0.28110 0.32059 0.32613 Eigenvalues --- 0.34216 0.34365 0.34941 0.35093 0.35122 Eigenvalues --- 0.35321 0.35362 0.35392 0.35440 0.35523 Eigenvalues --- 0.35569 0.35783 0.35804 0.35884 0.36749 Eigenvalues --- 0.39564 0.41002 0.41591 0.42327 0.42473 Eigenvalues --- 0.43359 0.43805 0.44254 0.45375 0.45444 Eigenvalues --- 0.46567 0.46612 0.46639 0.47152 0.48004 Eigenvalues --- 0.48745 0.49908 0.51445 0.51774 0.52094 Eigenvalues --- 0.53531 0.54007 0.54117 0.55793 0.56645 Eigenvalues --- 0.59539 0.64142 1.26275 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-7.01396561D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.84505 -0.01228 0.21815 -0.05092 Iteration 1 RMS(Cart)= 0.00362724 RMS(Int)= 0.00000463 Iteration 2 RMS(Cart)= 0.00000816 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35129 0.00013 -0.00013 0.00072 0.00058 3.35187 R2 3.19120 0.00004 -0.00012 0.00052 0.00040 3.19160 R3 2.54437 -0.00011 0.00014 -0.00050 -0.00036 2.54400 R4 2.58892 -0.00008 -0.00007 -0.00019 -0.00027 2.58865 R5 1.82750 -0.00014 -0.00008 0.00003 -0.00006 1.82744 R6 2.66139 0.00033 -0.00019 0.00100 0.00082 2.66221 R7 2.56885 0.00010 0.00002 0.00009 0.00011 2.56895 R8 2.49517 -0.00030 -0.00001 -0.00037 -0.00038 2.49479 R9 2.55555 -0.00015 -0.00013 0.00008 -0.00005 2.55550 R10 2.49600 -0.00007 0.00001 -0.00011 -0.00010 2.49590 R11 2.54639 0.00013 -0.00003 0.00027 0.00024 2.54663 R12 2.72407 -0.00009 0.00010 -0.00038 -0.00028 2.72379 R13 2.53449 -0.00010 0.00006 -0.00031 -0.00025 2.53424 R14 2.53292 0.00012 0.00010 0.00007 0.00017 2.53309 R15 2.19708 0.00006 0.00002 0.00000 0.00002 2.19709 R16 2.04424 -0.00007 -0.00004 -0.00006 -0.00010 2.04414 R17 2.04151 -0.00005 -0.00003 -0.00002 -0.00005 2.04145 R18 2.92823 -0.00005 0.00002 -0.00024 -0.00023 2.92801 R19 2.05609 -0.00008 0.00000 -0.00012 -0.00012 2.05596 R20 2.06538 -0.00005 -0.00001 -0.00005 -0.00006 2.06531 R21 2.96139 0.00011 0.00017 -0.00001 0.00016 2.96155 R22 2.79169 0.00016 -0.00009 0.00051 0.00042 2.79211 R23 2.64316 -0.00005 -0.00001 -0.00007 -0.00008 2.64308 R24 2.63721 0.00038 -0.00013 0.00076 0.00064 2.63785 R25 2.62215 -0.00002 -0.00002 0.00004 0.00001 2.62216 R26 2.04738 0.00001 -0.00004 0.00010 0.00006 2.04744 R27 2.64024 0.00020 -0.00005 0.00047 0.00042 2.64066 R28 2.60895 -0.00011 0.00013 -0.00058 -0.00045 2.60851 R29 2.05892 -0.00002 -0.00000 -0.00005 -0.00005 2.05887 R30 2.58428 -0.00017 0.00010 -0.00051 -0.00040 2.58388 R31 2.61459 0.00008 0.00017 -0.00008 0.00008 2.61468 R32 2.05055 -0.00004 0.00002 -0.00012 -0.00010 2.05045 R33 2.64954 -0.00010 0.00002 -0.00034 -0.00032 2.64921 R34 2.04385 -0.00003 0.00000 -0.00005 -0.00005 2.04381 R35 2.78070 0.00008 0.00000 0.00015 0.00015 2.78085 R36 2.64885 0.00005 0.00002 0.00005 0.00007 2.64892 R37 2.64982 0.00012 -0.00006 0.00029 0.00023 2.65005 R38 2.61941 -0.00007 0.00007 -0.00024 -0.00017 2.61924 R39 2.04988 -0.00004 -0.00004 -0.00001 -0.00004 2.04984 R40 2.64869 0.00008 -0.00004 0.00020 0.00016 2.64885 R41 2.04935 -0.00002 -0.00002 0.00001 -0.00001 2.04934 R42 2.64976 0.00004 -0.00000 0.00007 0.00007 2.64983 R43 2.70254 -0.00010 0.00002 -0.00019 -0.00018 2.70237 R44 2.61810 -0.00010 0.00006 -0.00026 -0.00019 2.61790 R45 2.04963 -0.00001 -0.00003 0.00004 0.00001 2.04964 R46 2.04885 -0.00003 -0.00000 -0.00006 -0.00006 2.04879 A1 1.55422 0.00000 0.00019 -0.00035 -0.00015 1.55407 A2 1.90375 0.00007 0.00016 -0.00014 0.00002 1.90377 A3 1.78787 -0.00020 -0.00034 0.00004 -0.00030 1.78757 A4 1.78586 -0.00029 -0.00037 -0.00012 -0.00049 1.78537 A5 1.91507 0.00015 0.00021 0.00000 0.00021 1.91528 A6 2.11219 -0.00017 -0.00007 -0.00039 -0.00047 2.11172 A7 2.25542 0.00002 -0.00014 0.00038 0.00024 2.25566 A8 1.95861 0.00004 0.00018 -0.00015 0.00003 1.95863 A9 2.01038 0.00030 0.00043 0.00010 0.00053 2.01091 A10 2.15142 -0.00013 -0.00021 -0.00000 -0.00021 2.15121 A11 2.12135 -0.00016 -0.00022 -0.00009 -0.00030 2.12104 A12 1.92558 0.00004 0.00008 -0.00003 0.00005 1.92564 A13 2.21564 -0.00003 -0.00005 -0.00001 -0.00005 2.21558 A14 2.14196 -0.00001 -0.00003 0.00003 0.00000 2.14197 A15 1.96105 -0.00012 0.00005 -0.00040 -0.00035 1.96070 A16 1.87751 0.00005 -0.00019 0.00052 0.00033 1.87784 A17 1.90810 0.00003 0.00009 -0.00001 0.00008 1.90818 A18 1.92005 0.00003 -0.00005 0.00011 0.00006 1.92011 A19 1.88343 0.00004 0.00018 -0.00021 -0.00003 1.88340 A20 1.91359 -0.00003 -0.00008 0.00001 -0.00007 1.91352 A21 1.83719 -0.00010 0.00011 -0.00078 -0.00066 1.83652 A22 1.95195 -0.00006 -0.00005 -0.00059 -0.00064 1.95131 A23 1.95778 0.00008 0.00067 -0.00072 -0.00005 1.95773 A24 1.93115 0.00014 -0.00038 0.00113 0.00075 1.93190 A25 1.93894 -0.00002 -0.00032 0.00076 0.00044 1.93938 A26 1.84888 -0.00004 -0.00005 0.00025 0.00020 1.84908 A27 2.09242 -0.00015 -0.00008 -0.00026 -0.00034 2.09208 A28 2.12537 0.00022 0.00003 0.00037 0.00040 2.12578 A29 2.06399 -0.00007 0.00005 -0.00011 -0.00006 2.06393 A30 2.07742 0.00007 0.00002 0.00028 0.00030 2.07772 A31 2.13493 -0.00004 -0.00009 -0.00006 -0.00015 2.13478 A32 2.06912 -0.00003 0.00010 -0.00027 -0.00017 2.06895 A33 2.06573 -0.00003 -0.00002 0.00000 -0.00002 2.06571 A34 2.08968 0.00006 0.00006 0.00009 0.00015 2.08982 A35 2.12637 -0.00003 -0.00007 -0.00006 -0.00013 2.12624 A36 2.06517 -0.00005 0.00008 -0.00058 -0.00050 2.06467 A37 2.06912 0.00002 -0.00008 0.00035 0.00027 2.06939 A38 2.14720 0.00003 -0.00001 0.00023 0.00022 2.14741 A39 2.09843 0.00014 -0.00011 0.00116 0.00105 2.09948 A40 2.05581 0.00021 -0.00004 0.00078 0.00074 2.05655 A41 2.09599 -0.00014 0.00004 -0.00016 -0.00012 2.09586 A42 2.13068 -0.00007 -0.00000 -0.00065 -0.00066 2.13002 A43 2.23076 0.00022 0.00059 -0.00011 0.00048 2.23125 A44 2.04220 -0.00010 -0.00030 0.00018 -0.00012 2.04208 A45 2.01019 -0.00012 -0.00029 -0.00007 -0.00035 2.00984 A46 1.96601 -0.00005 -0.00022 0.00019 -0.00003 1.96599 A47 2.19027 0.00016 0.00035 -0.00007 0.00029 2.19056 A48 2.12566 -0.00011 -0.00013 -0.00016 -0.00029 2.12538 A49 1.94810 0.00000 -0.00004 0.00004 0.00000 1.94811 A50 2.09959 0.00000 -0.00005 0.00011 0.00007 2.09966 A51 2.23545 -0.00000 0.00008 -0.00016 -0.00008 2.23537 A52 1.99778 0.00000 -0.00012 0.00026 0.00014 1.99793 A53 2.09683 0.00002 0.00008 -0.00018 -0.00010 2.09673 A54 2.18851 -0.00002 0.00004 -0.00008 -0.00004 2.18847 A55 2.12313 -0.00003 -0.00001 -0.00005 -0.00006 2.12308 A56 2.08080 0.00002 -0.00000 0.00007 0.00007 2.08087 A57 2.07925 0.00001 0.00001 -0.00002 -0.00001 2.07924 A58 2.10578 -0.00002 0.00000 0.00000 0.00000 2.10579 A59 2.10771 0.00002 0.00001 0.00003 0.00004 2.10776 A60 2.06967 -0.00001 -0.00001 -0.00004 -0.00005 2.06962 A61 2.08994 -0.00002 -0.00004 0.00001 -0.00002 2.08992 A62 2.09980 -0.00002 0.00001 -0.00006 -0.00005 2.09975 A63 2.09344 0.00003 0.00003 0.00005 0.00008 2.09352 A64 2.09554 0.00005 0.00005 0.00000 0.00005 2.09559 A65 2.09277 0.00002 -0.00004 0.00003 -0.00001 2.09276 A66 2.09487 -0.00007 -0.00001 -0.00003 -0.00004 2.09483 A67 2.08948 -0.00004 -0.00003 -0.00001 -0.00004 2.08944 A68 2.09311 0.00004 0.00004 0.00002 0.00006 2.09317 A69 2.10059 0.00000 -0.00001 -0.00001 -0.00002 2.10057 A70 2.10637 0.00001 0.00001 0.00001 0.00002 2.10639 A71 2.07807 0.00001 0.00004 -0.00005 -0.00001 2.07805 A72 2.09875 -0.00003 -0.00005 0.00004 -0.00001 2.09875 A73 3.14413 -0.00025 0.00197 -0.00500 -0.00303 3.14110 A74 3.14109 0.00002 0.00021 0.00063 0.00084 3.14193 D1 -0.00539 -0.00002 -0.00091 0.00014 -0.00077 -0.00616 D2 3.08323 -0.00003 -0.00068 -0.00060 -0.00127 3.08195 D3 -0.00056 0.00002 0.00089 -0.00016 0.00073 0.00017 D4 3.13223 0.00001 0.00033 -0.00020 0.00013 3.13236 D5 -2.89600 0.00003 -0.00016 0.00386 0.00370 -2.89230 D6 -0.79801 0.00011 -0.00058 0.00442 0.00384 -0.79417 D7 1.27650 0.00007 -0.00022 0.00384 0.00362 1.28012 D8 0.00346 -0.00007 -0.00069 -0.00134 -0.00203 0.00143 D9 3.13651 0.00001 0.00021 0.00008 0.00028 3.13679 D10 -0.00505 0.00003 0.00024 0.00058 0.00082 -0.00423 D11 3.13712 0.00003 0.00032 0.00048 0.00080 3.13793 D12 -0.00278 -0.00006 -0.00062 -0.00104 -0.00166 -0.00444 D13 -3.11320 -0.00004 -0.00049 -0.00052 -0.00101 -3.11421 D14 -0.00046 0.00008 0.00082 0.00150 0.00232 0.00186 D15 -3.13367 -0.00000 -0.00006 0.00011 0.00005 -3.13362 D16 0.00521 0.00002 0.00024 0.00030 0.00054 0.00575 D17 -3.13693 0.00001 0.00016 0.00039 0.00055 -3.13638 D18 3.11232 -0.00000 0.00011 -0.00030 -0.00019 3.11212 D19 -0.02982 -0.00001 0.00003 -0.00021 -0.00018 -0.03001 D20 1.78456 -0.00001 -0.00032 0.00007 -0.00025 1.78431 D21 -0.33123 -0.00000 -0.00015 -0.00017 -0.00032 -0.33155 D22 -2.40804 -0.00001 -0.00000 -0.00047 -0.00047 -2.40851 D23 -1.31915 0.00001 -0.00018 0.00072 0.00054 -1.31861 D24 2.84825 0.00001 -0.00001 0.00048 0.00047 2.84872 D25 0.77143 0.00000 0.00014 0.00018 0.00032 0.77175 D26 0.01007 0.00002 0.00067 -0.00009 0.00059 0.01066 D27 -3.08078 0.00002 0.00043 0.00062 0.00105 -3.07973 D28 -0.01071 -0.00001 0.00002 -0.00004 -0.00003 -0.01073 D29 -3.14122 -0.00001 -0.00021 -0.00003 -0.00024 -3.14146 D30 1.13517 -0.00002 0.00110 0.00229 0.00339 1.13856 D31 -0.97649 0.00004 0.00130 0.00285 0.00415 -0.97234 D32 -3.02503 0.00001 0.00180 0.00135 0.00316 -3.02187 D33 -3.05678 -0.00001 0.00085 0.00275 0.00361 -3.05317 D34 1.11474 0.00005 0.00105 0.00331 0.00436 1.11911 D35 -0.93379 0.00001 0.00155 0.00182 0.00337 -0.93042 D36 -0.96969 -0.00001 0.00084 0.00270 0.00353 -0.96616 D37 -3.08135 0.00005 0.00104 0.00325 0.00429 -3.07706 D38 1.15329 0.00002 0.00154 0.00176 0.00330 1.15659 D39 -0.04482 0.00002 0.00134 -0.00375 -0.00240 -0.04722 D40 -3.12862 0.00002 0.00126 -0.00379 -0.00253 -3.13115 D41 1.99731 -0.00005 0.00121 -0.00436 -0.00315 1.99416 D42 -1.08649 -0.00006 0.00112 -0.00440 -0.00328 -1.08977 D43 -2.18277 -0.00001 0.00059 -0.00268 -0.00209 -2.18485 D44 1.01662 -0.00002 0.00050 -0.00272 -0.00222 1.01440 D45 0.10980 0.00001 0.00097 -0.00005 0.00092 0.11071 D46 -3.02347 -0.00001 0.00089 -0.00073 0.00016 -3.02331 D47 -1.94113 0.00009 0.00061 0.00089 0.00150 -1.93963 D48 1.20879 0.00008 0.00053 0.00022 0.00075 1.20954 D49 2.24402 -0.00004 0.00127 -0.00104 0.00023 2.24425 D50 -0.88925 -0.00006 0.00120 -0.00172 -0.00052 -0.88977 D51 -3.10799 -0.00001 -0.00004 -0.00016 -0.00020 -3.10819 D52 -0.03017 -0.00000 0.00055 -0.00116 -0.00061 -0.03078 D53 -0.02217 0.00001 0.00004 -0.00011 -0.00006 -0.02223 D54 3.05565 0.00001 0.00063 -0.00111 -0.00047 3.05517 D55 0.05601 0.00003 0.00022 0.00074 0.00096 0.05698 D56 -3.12607 -0.00000 0.00028 -0.00039 -0.00011 -3.12618 D57 -3.02870 0.00002 0.00014 0.00071 0.00085 -3.02785 D58 0.07241 -0.00001 0.00020 -0.00043 -0.00022 0.07218 D59 3.14080 0.00001 0.00029 -0.00016 0.00013 3.14093 D60 -0.05803 -0.00000 -0.00028 0.00036 0.00008 -0.05795 D61 0.06056 0.00000 -0.00027 0.00080 0.00053 0.06109 D62 -3.13827 -0.00001 -0.00084 0.00132 0.00048 -3.13779 D63 -3.11054 -0.00001 -0.00031 0.00038 0.00007 -3.11047 D64 0.09176 -0.00000 -0.00021 0.00053 0.00032 0.09208 D65 0.08906 0.00001 0.00027 -0.00015 0.00012 0.08918 D66 -2.99183 0.00002 0.00037 -0.00000 0.00037 -2.99146 D67 -0.03875 -0.00001 -0.00002 -0.00037 -0.00039 -0.03913 D68 3.03924 -0.00002 -0.00013 -0.00052 -0.00065 3.03859 D69 3.05860 -0.00001 -0.00015 -0.00047 -0.00062 3.05797 D70 -0.04160 0.00001 -0.00022 0.00067 0.00045 -0.04115 D71 0.07774 0.00002 0.00027 0.00014 0.00040 0.07815 D72 -3.12138 0.00001 0.00052 -0.00066 -0.00013 -3.12151 D73 -3.07204 0.00004 0.00034 0.00080 0.00115 -3.07090 D74 0.01202 0.00003 0.00060 0.00001 0.00061 0.01263 D75 0.00650 -0.00001 -0.00073 0.00015 -0.00057 0.00593 D76 3.13634 -0.00001 -0.00049 0.00014 -0.00035 3.13599 D77 -3.12543 0.00000 -0.00011 0.00019 0.00008 -3.12535 D78 0.00441 0.00000 0.00012 0.00018 0.00030 0.00471 D79 -3.05821 -0.00002 0.00055 -0.00162 -0.00107 -3.05928 D80 0.08280 -0.00001 0.00048 -0.00143 -0.00095 0.08185 D81 0.09576 -0.00002 0.00030 -0.00161 -0.00131 0.09445 D82 -3.04642 -0.00002 0.00023 -0.00142 -0.00119 -3.04761 D83 -3.13885 0.00000 -0.00004 0.00014 0.00010 -3.13875 D84 0.00990 -0.00000 -0.00003 0.00003 -0.00000 0.00989 D85 0.00333 -0.00000 0.00003 -0.00006 -0.00002 0.00331 D86 -3.13111 -0.00000 0.00004 -0.00016 -0.00012 -3.13123 D87 3.13914 -0.00000 0.00004 -0.00010 -0.00006 3.13908 D88 -0.00126 -0.00000 0.00008 -0.00015 -0.00008 -0.00134 D89 -0.00303 0.00000 -0.00003 0.00009 0.00006 -0.00297 D90 3.13976 0.00000 0.00001 0.00003 0.00004 3.13980 D91 -0.00126 0.00000 -0.00001 0.00002 0.00001 -0.00125 D92 -3.14040 -0.00000 -0.00001 -0.00004 -0.00005 -3.14045 D93 3.13333 0.00000 -0.00002 0.00012 0.00011 3.13344 D94 -0.00581 0.00000 -0.00001 0.00006 0.00004 -0.00576 D95 -0.00116 -0.00000 -0.00001 -0.00001 -0.00003 -0.00118 D96 3.14150 -0.00000 0.00001 -0.00012 -0.00011 3.14139 D97 3.13800 0.00000 -0.00002 0.00005 0.00003 3.13803 D98 -0.00253 -0.00000 0.00001 -0.00006 -0.00005 -0.00258 D99 0.00145 0.00000 0.00002 0.00005 0.00006 0.00151 D100 -3.14097 0.00000 0.00001 -0.00000 0.00001 -3.14097 D101 -3.14120 0.00000 -0.00001 0.00015 0.00014 -3.14106 D102 -0.00044 0.00000 -0.00002 0.00010 0.00009 -0.00036 D103 0.00066 -0.00000 0.00001 -0.00008 -0.00008 0.00058 D104 3.14104 -0.00000 -0.00003 -0.00003 -0.00006 3.14098 D105 -3.14009 -0.00000 0.00002 -0.00004 -0.00002 -3.14011 D106 0.00029 -0.00000 -0.00002 0.00002 -0.00000 0.00029 Item Value Threshold Converged? Maximum Force 0.000378 0.000002 NO RMS Force 0.000083 0.000001 NO Maximum Displacement 0.018757 0.000006 NO RMS Displacement 0.003628 0.000004 NO Predicted change in Energy=-3.491974D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.182173 5.348531 7.722364 2 9 0 -0.338298 7.433769 1.441904 3 9 0 2.949755 10.165820 4.813731 4 8 0 2.709010 5.927768 5.035598 5 1 0 1.760379 5.744799 4.993258 6 7 0 5.179137 6.075421 1.633957 7 7 0 4.921755 8.139631 2.525702 8 7 0 4.747805 7.187662 3.470289 9 7 0 1.875937 7.720770 8.749401 10 7 0 -0.090291 9.156525 15.954119 11 6 0 5.178559 7.421948 1.447083 12 6 0 4.900623 5.967101 2.919878 13 6 0 4.408128 7.540496 4.825895 14 6 0 2.905657 7.319339 5.133171 15 6 0 2.010676 8.106413 4.115532 16 6 0 1.195705 7.407537 3.219074 17 6 0 0.440643 8.120415 2.298698 18 6 0 0.419535 9.517585 2.287274 19 6 0 1.257555 10.191758 3.152500 20 6 0 2.049001 9.498908 4.026093 21 6 0 2.553555 7.839769 6.470424 22 6 0 2.195498 7.117639 7.595035 23 6 0 1.751138 5.497150 9.348581 24 6 0 1.634464 6.840752 9.731271 25 6 0 1.267276 7.315383 11.074920 26 6 0 1.103127 6.429182 12.148512 27 6 0 0.753664 6.898384 13.405031 28 6 0 0.563615 8.272511 13.606155 29 6 0 0.728124 9.168023 12.539737 30 6 0 1.077142 8.688370 11.287830 31 6 0 0.202769 8.760380 14.901054 32 1 0 5.378032 7.888305 0.491664 33 1 0 4.801046 5.053644 3.487952 34 1 0 1.175707 6.325059 3.177527 35 1 0 -0.296380 10.022544 1.639584 36 1 0 2.566949 8.917093 6.599000 37 1 0 1.592533 4.615017 9.953895 38 1 0 1.252995 5.363077 12.015875 39 1 0 0.629169 6.207861 14.231918 40 1 0 0.581072 10.230910 12.698026 41 1 0 1.206030 9.372975 10.457088 42 1 0 4.667022 8.587635 4.967851 43 1 0 4.987008 6.922142 5.516548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.081326 0.000000 3 F 5.679401 5.444687 0.000000 4 O 2.798533 4.946591 4.250679 0.000000 5 H 2.789796 4.457486 4.581732 0.967042 0.000000 6 N 6.824871 5.685427 5.640254 4.206482 4.804385 7 N 6.503911 5.416736 3.637211 4.011005 4.671012 8 N 5.295754 5.481183 3.729242 2.862554 3.650480 9 N 2.603095 7.640990 4.756138 4.207280 4.245754 10 N 9.350225 14.616217 11.591756 11.724976 11.627783 11 C 7.256482 5.516872 4.881672 4.605289 5.203089 12 C 5.553060 5.637537 5.002180 3.046471 3.769543 13 C 4.260179 5.830210 3.003220 2.351993 3.203609 14 C 3.333382 4.915465 2.864688 1.408780 1.952029 15 C 4.543629 3.621935 2.368651 2.465905 2.531852 16 C 5.048985 2.347805 3.636997 2.789188 2.496254 17 C 6.335016 1.346228 4.099355 4.176579 3.826997 18 C 7.073055 2.373026 3.633896 5.067717 4.832610 19 C 6.722754 3.616544 2.371477 4.882048 4.839077 20 C 5.559297 4.079465 1.369854 3.769317 3.887421 21 C 2.812747 5.814952 2.883074 2.395546 2.683291 22 C 1.773735 6.661913 4.194754 2.868834 2.973762 23 C 1.688923 8.404272 6.618008 4.439007 4.362369 24 C 2.561721 8.541491 6.080153 4.902809 4.864744 25 C 3.993141 9.766621 7.082246 6.362192 6.300516 26 C 4.682193 10.849810 8.436321 7.309161 7.217897 27 C 6.060973 12.024785 9.450365 8.649445 8.549981 28 C 6.766712 12.226445 9.305106 9.140842 9.055583 29 C 6.317425 11.283031 8.100766 8.410426 8.350651 30 C 5.008808 10.025954 6.899528 7.026686 6.982339 31 C 8.190992 13.535191 10.548710 10.565613 10.473028 32 H 8.303433 5.812572 5.455627 5.622697 6.160063 33 H 4.987554 6.021973 5.596366 2.745162 3.462556 34 H 4.756273 2.556137 4.536061 2.441575 1.993846 35 H 8.061628 2.596651 4.542370 6.110030 5.811755 36 H 3.760936 6.102160 2.212023 3.376459 3.645877 37 H 2.421869 9.172103 7.686010 5.211477 5.090433 38 H 4.392928 10.891687 8.821350 7.152841 7.051263 39 H 6.747189 12.885004 10.476298 9.432736 9.319169 40 H 7.152507 11.634841 8.232679 9.042011 8.993298 41 H 4.962632 9.349814 5.959586 6.597042 6.582128 42 H 4.924796 6.230325 2.337398 3.303528 4.065825 43 H 3.899869 6.724833 3.894329 2.531674 3.474350 6 7 8 9 10 6 N 0.000000 7 N 2.263276 0.000000 8 N 2.189805 1.352313 0.000000 9 N 8.015475 6.941678 6.033312 0.000000 10 N 15.566860 14.369310 13.532539 7.604959 0.000000 11 C 1.359432 1.320771 2.081779 8.020003 15.531376 12 C 1.320188 2.208101 1.347619 6.797604 14.316881 13 C 3.595743 2.431803 1.441367 4.673157 12.111346 14 C 4.354370 3.396531 2.485161 3.781348 11.377341 15 C 4.508025 3.317084 2.958432 4.651840 12.069339 16 C 4.489416 3.860075 3.567755 5.580802 12.918750 17 C 5.203576 4.486900 4.560077 6.620525 13.704960 18 C 5.910086 4.714402 5.055886 6.863580 13.681116 19 C 5.884642 4.246230 4.615997 6.149267 12.913940 20 C 5.219227 3.514474 3.596431 5.049887 12.123184 21 C 5.779101 4.610762 3.773696 2.380560 9.932988 22 C 6.747056 5.845946 4.851052 1.341062 8.902594 23 C 8.461738 7.974159 6.811180 2.306313 7.772710 24 C 8.872256 8.025808 7.000938 1.340451 6.860133 25 C 10.294267 9.334010 8.364257 2.437795 5.388820 26 C 11.282503 10.493143 9.443015 3.717444 4.831696 27 C 12.602392 11.716377 10.711487 4.859085 3.508463 28 C 13.017825 11.907456 11.019080 5.061094 2.592684 29 C 12.178331 10.905276 10.116054 4.216475 3.511117 30 C 10.809770 9.584209 8.765833 2.831597 4.832838 31 C 14.421828 13.259092 12.401338 6.459344 1.162652 32 H 2.151962 2.099682 3.124147 8.971230 16.449877 33 H 2.150414 3.234782 2.134756 6.584274 14.005860 34 H 4.297951 4.213126 3.686419 5.786546 13.147671 35 H 6.749896 5.617784 6.068924 7.782457 14.342189 36 H 6.288902 4.768786 4.187589 2.555956 9.728129 37 H 9.177030 8.870439 7.655808 3.343176 7.711024 38 H 11.122331 10.546680 9.411156 4.076350 5.630669 39 H 13.395088 12.617192 11.564421 5.822484 3.489731 40 H 12.681637 11.255717 10.572329 4.854803 3.493876 41 H 10.222871 8.845035 8.132351 2.468755 5.651959 42 H 4.205750 2.495935 2.051619 4.779302 11.985564 43 H 3.978488 3.229815 2.077232 4.557182 11.820081 11 12 13 14 15 11 C 0.000000 12 C 2.088768 0.000000 13 C 3.467562 2.520123 0.000000 14 C 4.331726 3.272171 1.549435 0.000000 15 C 4.198166 3.789201 2.563720 1.567184 0.000000 16 C 4.359276 3.986326 3.594331 2.568167 1.398657 17 C 4.864252 4.991398 4.739617 3.840866 2.401267 18 C 5.267439 5.752067 5.124680 4.371752 2.804578 19 C 5.094563 5.583349 4.444722 3.858768 2.417289 20 C 4.556225 4.672164 3.168681 2.590367 1.395890 21 C 5.683236 4.649945 2.496694 1.477521 2.431323 22 C 6.840217 5.522547 3.569689 2.570172 3.621985 23 C 8.825290 7.174144 5.629348 4.735291 5.853241 24 C 9.029184 7.604349 5.678518 4.794528 5.768878 25 C 10.392532 9.029052 6.997567 6.163497 7.043540 26 C 11.494143 9.990104 8.110412 7.297706 8.256241 27 C 12.761126 11.313841 9.347139 8.557567 9.451678 28 C 13.033196 11.760998 9.612965 8.842238 9.601745 29 C 12.078995 10.963454 8.700266 7.938294 8.587152 30 C 10.736188 9.594109 7.360006 6.564872 7.256171 31 C 14.406916 13.168934 10.985536 10.236882 10.955532 32 H 1.081714 3.132917 4.455024 5.289607 4.951674 33 H 3.149052 1.080290 2.851124 3.381215 4.183231 34 H 4.496713 3.750936 3.826611 2.793898 2.179507 35 H 6.064248 6.715252 6.200447 5.455778 3.889008 36 H 5.966424 5.261600 2.903251 2.194584 2.671003 37 H 9.649057 7.889803 6.540825 5.681289 6.815510 38 H 11.460732 9.818717 8.148119 7.343696 8.397345 39 H 13.624352 12.094029 10.223978 9.444839 10.385294 40 H 12.474408 11.508725 9.157245 8.432554 8.956364 41 H 10.038311 9.058672 6.732143 5.954011 6.516669 42 H 3.743836 3.334061 1.087970 2.176766 2.830936 43 H 4.104515 2.768079 1.092916 2.153315 3.496270 16 17 18 19 20 16 C 0.000000 17 C 1.387590 0.000000 18 C 2.433720 1.397376 0.000000 19 C 2.785704 2.384698 1.380363 0.000000 20 C 2.398589 2.733304 2.383065 1.367331 0.000000 21 C 3.549909 4.684704 4.986767 4.268499 2.997009 22 C 4.498073 5.668885 6.089836 5.483252 4.292929 23 C 6.444296 7.635429 8.234022 7.789377 6.665708 24 C 6.551524 7.635829 8.003410 7.392667 6.307668 25 C 7.856712 8.851749 9.098960 8.428426 7.420568 26 C 8.983352 10.015887 10.356136 9.752387 8.734505 27 C 10.208250 11.177745 11.427003 10.780289 9.818610 28 C 10.442182 11.309148 11.388066 10.651008 9.771796 29 C 9.496984 10.298495 10.263061 9.457724 8.621852 30 C 8.170643 9.029518 9.062563 8.275042 7.371180 31 C 11.801897 12.620837 12.638346 11.882337 11.055260 32 H 5.016151 5.262800 5.519552 5.418882 5.115533 33 H 4.314115 5.461916 6.369146 6.250526 5.255827 34 H 1.083459 2.129779 3.399495 3.867646 3.399415 35 H 3.399907 2.143765 1.089505 2.175376 3.386803 36 H 3.947528 4.862970 4.854169 3.900981 2.688239 37 H 7.301607 8.498042 9.175412 8.801775 7.694127 38 H 9.031434 10.133428 10.611327 10.093345 9.031907 39 H 11.092472 12.086983 12.396481 11.790667 10.816921 40 H 9.909578 10.612254 10.436411 9.569547 8.825704 41 H 7.500127 8.289394 8.208858 7.350515 6.487230 42 H 4.062130 5.020453 5.107978 4.182485 2.927688 43 H 4.459594 5.697355 6.166550 5.494355 4.182471 21 22 23 24 25 21 C 0.000000 22 C 1.383628 0.000000 23 C 3.796779 2.428656 0.000000 24 C 3.532122 2.225967 1.401903 0.000000 25 C 4.809457 3.606979 2.553495 1.471562 0.000000 26 C 6.027785 4.733012 3.021294 2.508937 1.401748 27 C 7.225967 5.990244 4.406041 3.778313 2.422211 28 C 7.420633 6.334851 5.219174 4.267479 2.796138 29 C 6.475571 5.550436 4.970447 3.758341 2.422530 30 C 5.109532 4.165891 3.794580 2.479350 1.402346 31 C 8.800526 7.749032 6.623902 5.697489 4.226168 32 H 6.612533 7.821785 9.864937 10.024071 11.368019 33 H 4.659275 5.283662 6.621602 7.224958 8.669779 34 H 3.877626 4.602449 6.252877 6.589990 7.959771 35 H 6.018609 7.079218 9.170615 8.906591 9.939784 36 H 1.085053 2.089999 4.463380 3.871930 4.928335 37 H 4.843260 3.491548 1.081535 2.237234 2.941847 38 H 6.211078 4.848777 2.716722 2.747446 2.167279 39 H 8.161323 6.879630 5.060722 4.654782 3.405940 40 H 6.956384 6.191877 5.915768 4.626493 3.406706 41 H 4.478844 3.775836 4.067918 2.668805 2.149221 42 H 2.698846 3.895050 6.102809 5.910852 7.104448 43 H 2.770129 3.485808 5.214014 5.386099 6.699742 26 27 28 29 30 26 C 0.000000 27 C 1.386043 0.000000 28 C 2.411153 1.401712 0.000000 29 C 2.791941 2.429126 1.402232 0.000000 30 C 2.417721 2.791278 2.410660 1.385335 0.000000 31 C 3.717744 2.451245 1.430031 2.453159 3.718213 32 H 12.501438 13.752083 13.975554 12.977495 11.648818 33 H 9.516933 10.868892 11.432190 10.744841 9.376395 34 H 8.971883 10.252252 10.626548 9.794578 8.448193 35 H 11.194126 12.218377 12.124399 10.981492 9.836424 36 H 6.255362 7.327022 7.316355 6.223873 4.925136 37 H 2.889128 4.222299 5.270194 5.306943 4.317084 38 H 1.084728 2.129848 3.386598 3.876537 3.408599 39 H 2.148069 1.084464 2.158393 3.411134 3.875727 40 H 3.876550 3.411066 2.158779 1.084623 2.148061 41 H 3.396678 3.875385 3.397108 2.146584 1.084172 42 H 8.301937 9.452722 9.568571 8.554836 7.269079 43 H 7.701330 8.952650 9.318350 8.515119 7.191266 31 32 33 34 35 31 C 0.000000 32 H 15.335397 0.000000 33 H 12.850795 4.164848 0.000000 34 H 12.013263 5.226580 3.854341 0.000000 35 H 13.330747 6.170223 7.354603 4.266580 0.000000 36 H 8.633540 6.801482 5.440225 4.512281 5.832365 37 H 6.602262 10.704123 7.231554 7.001226 10.096392 38 H 4.579182 12.498006 9.241747 8.890882 11.479487 39 H 2.672998 14.634554 11.583159 11.068515 13.189971 40 H 2.675613 13.322683 11.377070 10.307724 11.095156 41 H 4.596807 10.905023 8.952632 7.891941 8.968142 42 H 10.891645 4.585940 3.833687 4.529216 6.145867 43 H 10.692849 5.131845 2.764249 4.511491 7.249658 36 37 38 39 40 36 H 0.000000 37 H 5.541901 0.000000 38 H 6.610601 2.219604 0.000000 39 H 8.328047 4.665480 2.452278 0.000000 40 H 6.547361 6.331790 4.961109 4.305817 0.000000 41 H 4.116403 4.800079 4.302477 4.959845 2.479602 42 H 2.679458 7.077769 8.469239 10.382221 8.896682 43 H 3.317864 6.044447 7.656030 9.770294 9.051731 41 42 43 41 H 0.000000 42 H 6.536586 0.000000 43 H 6.686652 1.782506 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3152415 0.0583302 0.0551747 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.3343353556 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-76523.chk" B after Tr= 0.003049 -0.001588 0.001041 Rot= 1.000000 0.000027 0.000001 -0.000112 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37425072. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3052. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1928 42. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3052. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2859 1378. Error on total polarization charges = 0.00858 SCF Done: E(RAPF) = -1753.54146511 A.U. after 9 cycles NFock= 9 Conv=0.72D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000007910 0.000003714 0.000028991 2 9 -0.000002028 -0.000025404 0.000007779 3 9 -0.000007271 -0.000046574 -0.000066862 4 8 -0.000139401 -0.000159322 0.000127701 5 1 0.000129034 0.000008988 -0.000032140 6 7 0.000118794 -0.000083253 -0.000017699 7 7 0.000146723 0.000054886 0.000038719 8 7 -0.000025869 -0.000014901 -0.000079026 9 7 -0.000000353 0.000009943 -0.000084611 10 7 -0.000030123 0.000017342 0.000038173 11 6 -0.000188317 0.000005310 0.000052622 12 6 -0.000029689 0.000009048 -0.000037310 13 6 -0.000061731 0.000015241 0.000017128 14 6 -0.000004006 0.000170845 -0.000035442 15 6 -0.000003292 -0.000062127 0.000054576 16 6 0.000024302 0.000061950 -0.000019104 17 6 -0.000009370 -0.000059879 -0.000062412 18 6 -0.000009082 0.000068958 0.000007637 19 6 0.000022397 -0.000010069 0.000047615 20 6 0.000012143 0.000091839 0.000012268 21 6 0.000026795 -0.000084935 -0.000017973 22 6 0.000004229 0.000020094 0.000000824 23 6 0.000006005 0.000018410 -0.000046137 24 6 -0.000001644 -0.000049912 0.000066576 25 6 -0.000003636 0.000017727 0.000011684 26 6 0.000007133 -0.000047580 -0.000018551 27 6 -0.000011030 -0.000019271 0.000061573 28 6 -0.000018196 -0.000005862 0.000000865 29 6 -0.000008818 0.000056107 -0.000000228 30 6 0.000017204 0.000002261 0.000000740 31 6 0.000062884 -0.000032946 -0.000062200 32 1 -0.000006197 -0.000008921 0.000017446 33 1 0.000007721 0.000029929 0.000004338 34 1 -0.000018592 0.000018327 0.000001484 35 1 -0.000008125 -0.000016273 0.000007680 36 1 -0.000000151 -0.000003586 -0.000002875 37 1 0.000008653 0.000001646 -0.000013832 38 1 -0.000011312 0.000028024 0.000012979 39 1 0.000004857 0.000004810 -0.000019488 40 1 0.000006864 -0.000016569 -0.000010633 41 1 -0.000004998 -0.000000648 0.000015237 42 1 0.000028329 -0.000005009 -0.000000148 43 1 -0.000022926 0.000037643 -0.000007965 ------------------------------------------------------------------- Cartesian Forces: Max 0.000188317 RMS 0.000048934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000143318 RMS 0.000028198 Search for a local minimum. Step number 8 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 DE= -3.02D-06 DEPred=-3.49D-06 R= 8.65D-01 TightC=F SS= 1.41D+00 RLast= 1.62D-02 DXNew= 2.1213D-01 4.8729D-02 Trust test= 8.65D-01 RLast= 1.62D-02 DXMaxT set to 1.26D-01 ITU= 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00246 0.00802 0.00958 0.01136 0.01179 Eigenvalues --- 0.01281 0.01457 0.01554 0.01651 0.01693 Eigenvalues --- 0.01723 0.01785 0.01821 0.01969 0.02029 Eigenvalues --- 0.02067 0.02067 0.02086 0.02129 0.02136 Eigenvalues --- 0.02156 0.02171 0.02172 0.02200 0.02203 Eigenvalues --- 0.02206 0.02236 0.02269 0.02281 0.02315 Eigenvalues --- 0.02345 0.02448 0.02499 0.02510 0.03103 Eigenvalues --- 0.03571 0.04433 0.05489 0.06819 0.07339 Eigenvalues --- 0.07782 0.08345 0.09441 0.12024 0.13000 Eigenvalues --- 0.15832 0.15984 0.15998 0.16000 0.16000 Eigenvalues --- 0.16001 0.16003 0.16006 0.16025 0.16046 Eigenvalues --- 0.16170 0.17489 0.20129 0.22003 0.22074 Eigenvalues --- 0.22963 0.23056 0.23412 0.23550 0.23673 Eigenvalues --- 0.23760 0.24009 0.24563 0.24856 0.24976 Eigenvalues --- 0.24999 0.25006 0.25135 0.25549 0.25838 Eigenvalues --- 0.26430 0.27769 0.28379 0.31961 0.33537 Eigenvalues --- 0.34332 0.34367 0.34947 0.35096 0.35302 Eigenvalues --- 0.35357 0.35371 0.35437 0.35502 0.35543 Eigenvalues --- 0.35768 0.35801 0.35816 0.35888 0.36941 Eigenvalues --- 0.39520 0.40897 0.41293 0.41591 0.42349 Eigenvalues --- 0.43449 0.43778 0.44282 0.45381 0.45447 Eigenvalues --- 0.46575 0.46601 0.46725 0.46924 0.48091 Eigenvalues --- 0.48775 0.49532 0.51470 0.51950 0.52302 Eigenvalues --- 0.53489 0.53735 0.54163 0.55604 0.56717 Eigenvalues --- 0.59547 0.63713 1.26284 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-1.63868793D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.08482 0.12502 -0.05584 -0.13973 -0.01427 Iteration 1 RMS(Cart)= 0.00149079 RMS(Int)= 0.00000082 Iteration 2 RMS(Cart)= 0.00000122 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35187 -0.00001 0.00025 -0.00006 0.00019 3.35206 R2 3.19160 -0.00004 0.00022 -0.00018 0.00004 3.19165 R3 2.54400 0.00001 -0.00020 0.00007 -0.00013 2.54387 R4 2.58865 -0.00007 0.00015 -0.00027 -0.00012 2.58853 R5 1.82744 -0.00013 0.00018 -0.00036 -0.00019 1.82726 R6 2.66221 0.00014 0.00027 0.00033 0.00060 2.66281 R7 2.56895 0.00004 -0.00003 0.00012 0.00009 2.56904 R8 2.49479 -0.00002 -0.00006 -0.00010 -0.00016 2.49463 R9 2.55550 -0.00004 0.00013 -0.00018 -0.00005 2.55545 R10 2.49590 -0.00001 -0.00002 -0.00004 -0.00005 2.49584 R11 2.54663 0.00000 0.00009 0.00001 0.00009 2.54672 R12 2.72379 0.00002 -0.00016 0.00010 -0.00007 2.72372 R13 2.53424 -0.00002 -0.00004 -0.00005 -0.00009 2.53415 R14 2.53309 0.00007 -0.00014 0.00026 0.00012 2.53321 R15 2.19709 0.00005 -0.00003 0.00006 0.00003 2.19713 R16 2.04414 -0.00002 0.00005 -0.00012 -0.00007 2.04407 R17 2.04145 -0.00002 0.00005 -0.00011 -0.00006 2.04139 R18 2.92801 -0.00002 -0.00006 -0.00008 -0.00014 2.92787 R19 2.05596 0.00000 0.00003 -0.00006 -0.00003 2.05594 R20 2.06531 -0.00004 0.00006 -0.00016 -0.00010 2.06521 R21 2.96155 0.00001 -0.00052 0.00037 -0.00015 2.96140 R22 2.79211 -0.00007 0.00026 -0.00023 0.00003 2.79214 R23 2.64308 -0.00000 0.00003 -0.00005 -0.00002 2.64306 R24 2.63785 0.00003 -0.00000 0.00019 0.00019 2.63804 R25 2.62216 -0.00000 0.00005 -0.00003 0.00001 2.62218 R26 2.04744 -0.00002 0.00006 -0.00008 -0.00002 2.04743 R27 2.64066 0.00005 0.00002 0.00021 0.00023 2.64089 R28 2.60851 0.00003 -0.00014 0.00006 -0.00008 2.60843 R29 2.05887 -0.00001 0.00001 -0.00004 -0.00003 2.05884 R30 2.58388 -0.00002 -0.00012 -0.00006 -0.00018 2.58370 R31 2.61468 -0.00002 -0.00013 0.00009 -0.00004 2.61464 R32 2.05045 -0.00000 0.00001 -0.00002 -0.00001 2.05044 R33 2.64921 -0.00001 -0.00004 -0.00006 -0.00010 2.64912 R34 2.04381 -0.00001 0.00001 -0.00005 -0.00004 2.04377 R35 2.78085 0.00003 -0.00000 0.00011 0.00011 2.78096 R36 2.64892 0.00002 -0.00004 0.00009 0.00006 2.64898 R37 2.65005 0.00001 0.00005 0.00004 0.00010 2.65015 R38 2.61924 0.00001 -0.00007 0.00003 -0.00003 2.61921 R39 2.04984 -0.00003 0.00006 -0.00014 -0.00008 2.04976 R40 2.64885 0.00001 0.00002 0.00004 0.00006 2.64891 R41 2.04934 -0.00002 0.00004 -0.00008 -0.00004 2.04930 R42 2.64983 0.00002 -0.00001 0.00007 0.00006 2.64989 R43 2.70237 -0.00004 0.00000 -0.00013 -0.00012 2.70224 R44 2.61790 -0.00001 -0.00005 -0.00003 -0.00008 2.61782 R45 2.04964 -0.00002 0.00005 -0.00008 -0.00003 2.04961 R46 2.04879 -0.00001 0.00002 -0.00006 -0.00004 2.04874 A1 1.55407 0.00001 -0.00015 0.00009 -0.00006 1.55401 A2 1.90377 0.00003 -0.00034 0.00046 0.00012 1.90389 A3 1.78757 -0.00007 0.00034 -0.00061 -0.00027 1.78730 A4 1.78537 -0.00006 0.00035 -0.00065 -0.00029 1.78507 A5 1.91528 0.00003 -0.00023 0.00034 0.00011 1.91539 A6 2.11172 -0.00002 0.00001 -0.00019 -0.00019 2.11153 A7 2.25566 -0.00001 0.00022 -0.00013 0.00008 2.25574 A8 1.95863 -0.00000 -0.00006 0.00010 0.00004 1.95867 A9 2.01091 0.00007 -0.00040 0.00076 0.00035 2.01127 A10 2.15121 -0.00004 0.00019 -0.00037 -0.00017 2.15104 A11 2.12104 -0.00004 0.00021 -0.00040 -0.00020 2.12085 A12 1.92564 0.00003 -0.00007 0.00017 0.00010 1.92573 A13 2.21558 0.00001 -0.00001 0.00004 0.00003 2.21561 A14 2.14197 -0.00003 0.00007 -0.00020 -0.00013 2.14184 A15 1.96070 0.00002 -0.00003 0.00000 -0.00003 1.96067 A16 1.87784 -0.00001 0.00010 -0.00000 0.00010 1.87793 A17 1.90818 0.00000 0.00003 0.00003 0.00006 1.90824 A18 1.92011 0.00002 -0.00009 0.00027 0.00018 1.92029 A19 1.88340 -0.00002 -0.00015 -0.00001 -0.00016 1.88323 A20 1.91352 -0.00001 0.00015 -0.00031 -0.00015 1.91337 A21 1.83652 0.00002 0.00000 -0.00008 -0.00008 1.83645 A22 1.95131 0.00006 -0.00001 0.00044 0.00043 1.95174 A23 1.95773 -0.00007 -0.00035 -0.00015 -0.00050 1.95723 A24 1.93190 -0.00004 0.00026 -0.00002 0.00024 1.93214 A25 1.93938 0.00002 0.00028 -0.00024 0.00003 1.93941 A26 1.84908 0.00002 -0.00016 0.00006 -0.00011 1.84897 A27 2.09208 0.00006 0.00036 0.00003 0.00039 2.09248 A28 2.12578 -0.00003 -0.00036 0.00011 -0.00026 2.12552 A29 2.06393 -0.00003 -0.00001 -0.00014 -0.00015 2.06379 A30 2.07772 0.00005 -0.00008 0.00027 0.00019 2.07791 A31 2.13478 -0.00001 0.00018 -0.00013 0.00004 2.13482 A32 2.06895 -0.00003 -0.00015 -0.00008 -0.00023 2.06872 A33 2.06571 -0.00002 0.00005 -0.00011 -0.00006 2.06565 A34 2.08982 0.00005 -0.00011 0.00028 0.00017 2.08999 A35 2.12624 -0.00003 0.00008 -0.00021 -0.00014 2.12610 A36 2.06467 -0.00001 -0.00007 -0.00007 -0.00014 2.06452 A37 2.06939 -0.00001 0.00007 -0.00007 -0.00000 2.06939 A38 2.14741 0.00002 -0.00000 0.00014 0.00014 2.14755 A39 2.09948 0.00001 0.00009 0.00016 0.00025 2.09973 A40 2.05655 -0.00002 -0.00017 0.00013 -0.00004 2.05651 A41 2.09586 0.00001 0.00016 -0.00006 0.00011 2.09597 A42 2.13002 0.00002 0.00002 -0.00010 -0.00008 2.12994 A43 2.23125 -0.00006 -0.00031 0.00030 -0.00001 2.23123 A44 2.04208 0.00003 0.00010 -0.00013 -0.00003 2.04205 A45 2.00984 0.00003 0.00021 -0.00017 0.00004 2.00988 A46 1.96599 0.00000 0.00009 -0.00011 -0.00002 1.96597 A47 2.19056 -0.00004 -0.00016 0.00015 -0.00001 2.19055 A48 2.12538 0.00004 0.00006 -0.00003 0.00003 2.12541 A49 1.94811 0.00002 0.00000 0.00008 0.00008 1.94819 A50 2.09966 -0.00002 0.00013 -0.00018 -0.00004 2.09962 A51 2.23537 0.00000 -0.00014 0.00010 -0.00004 2.23534 A52 1.99793 -0.00003 0.00012 -0.00017 -0.00005 1.99788 A53 2.09673 0.00003 -0.00010 0.00015 0.00005 2.09678 A54 2.18847 0.00001 -0.00002 0.00002 -0.00000 2.18847 A55 2.12308 -0.00001 0.00008 -0.00010 -0.00002 2.12306 A56 2.08087 0.00000 -0.00002 0.00005 0.00002 2.08089 A57 2.07924 0.00000 -0.00005 0.00005 -0.00000 2.07923 A58 2.10579 -0.00000 0.00003 -0.00002 0.00001 2.10580 A59 2.10776 0.00001 -0.00005 0.00011 0.00007 2.10782 A60 2.06962 -0.00001 0.00001 -0.00009 -0.00008 2.06954 A61 2.08992 -0.00002 0.00007 -0.00012 -0.00005 2.08987 A62 2.09975 -0.00000 0.00003 -0.00005 -0.00003 2.09972 A63 2.09352 0.00002 -0.00009 0.00017 0.00008 2.09360 A64 2.09559 0.00002 -0.00012 0.00019 0.00007 2.09567 A65 2.09276 -0.00002 0.00004 -0.00009 -0.00006 2.09270 A66 2.09483 -0.00001 0.00009 -0.00010 -0.00001 2.09482 A67 2.08944 -0.00001 0.00009 -0.00014 -0.00005 2.08939 A68 2.09317 0.00002 -0.00011 0.00018 0.00007 2.09324 A69 2.10057 -0.00000 0.00002 -0.00004 -0.00002 2.10055 A70 2.10639 0.00001 -0.00001 0.00003 0.00002 2.10641 A71 2.07805 0.00001 -0.00010 0.00012 0.00002 2.07807 A72 2.09875 -0.00001 0.00011 -0.00015 -0.00004 2.09870 A73 3.14110 0.00001 0.00044 -0.00017 0.00027 3.14137 A74 3.14193 -0.00004 -0.00002 -0.00161 -0.00163 3.14031 D1 -0.00616 0.00000 0.00028 -0.00059 -0.00032 -0.00647 D2 3.08195 0.00001 0.00027 -0.00041 -0.00014 3.08181 D3 0.00017 -0.00000 -0.00022 0.00042 0.00020 0.00037 D4 3.13236 0.00000 -0.00016 0.00035 0.00019 3.13255 D5 -2.89230 0.00002 0.00126 0.00135 0.00262 -2.88968 D6 -0.79417 0.00001 0.00158 0.00152 0.00310 -0.79107 D7 1.28012 0.00003 0.00112 0.00179 0.00291 1.28303 D8 0.00143 0.00008 0.00017 0.00184 0.00201 0.00345 D9 3.13679 -0.00000 -0.00013 0.00007 -0.00006 3.13673 D10 -0.00423 -0.00004 -0.00006 -0.00090 -0.00096 -0.00519 D11 3.13793 -0.00002 -0.00025 -0.00019 -0.00044 3.13748 D12 -0.00444 0.00005 0.00016 0.00125 0.00142 -0.00302 D13 -3.11421 0.00004 0.00022 0.00095 0.00117 -3.11305 D14 0.00186 -0.00008 -0.00021 -0.00195 -0.00216 -0.00030 D15 -3.13362 -0.00000 0.00009 -0.00021 -0.00012 -3.13374 D16 0.00575 -0.00001 -0.00007 -0.00021 -0.00028 0.00547 D17 -3.13638 -0.00002 0.00011 -0.00088 -0.00077 -3.13715 D18 3.11212 0.00000 -0.00014 0.00013 -0.00001 3.11212 D19 -0.03001 -0.00001 0.00005 -0.00055 -0.00050 -0.03051 D20 1.78431 0.00002 -0.00005 0.00030 0.00025 1.78456 D21 -0.33155 -0.00001 0.00001 -0.00004 -0.00003 -0.33157 D22 -2.40851 0.00001 -0.00024 0.00031 0.00007 -2.40844 D23 -1.31861 0.00000 0.00003 -0.00008 -0.00005 -1.31866 D24 2.84872 -0.00002 0.00009 -0.00042 -0.00033 2.84839 D25 0.77175 -0.00000 -0.00017 -0.00007 -0.00023 0.77152 D26 0.01066 0.00000 -0.00026 0.00060 0.00035 0.01100 D27 -3.07973 -0.00000 -0.00024 0.00042 0.00018 -3.07955 D28 -0.01073 -0.00001 0.00009 -0.00028 -0.00019 -0.01093 D29 -3.14146 -0.00000 0.00008 -0.00031 -0.00023 3.14150 D30 1.13856 0.00004 -0.00043 -0.00005 -0.00048 1.13808 D31 -0.97234 -0.00002 -0.00057 -0.00051 -0.00108 -0.97342 D32 -3.02187 -0.00003 -0.00070 -0.00041 -0.00111 -3.02299 D33 -3.05317 0.00004 -0.00039 0.00014 -0.00025 -3.05342 D34 1.11911 -0.00001 -0.00052 -0.00033 -0.00085 1.11826 D35 -0.93042 -0.00003 -0.00065 -0.00023 -0.00089 -0.93131 D36 -0.96616 0.00003 -0.00035 -0.00009 -0.00043 -0.96659 D37 -3.07706 -0.00002 -0.00048 -0.00055 -0.00103 -3.07809 D38 1.15659 -0.00004 -0.00061 -0.00045 -0.00107 1.15553 D39 -0.04722 -0.00001 -0.00078 0.00041 -0.00037 -0.04760 D40 -3.13115 -0.00001 -0.00058 0.00038 -0.00020 -3.13135 D41 1.99416 0.00002 -0.00062 0.00058 -0.00004 1.99411 D42 -1.08977 0.00003 -0.00041 0.00054 0.00012 -1.08964 D43 -2.18485 0.00003 -0.00024 0.00030 0.00006 -2.18479 D44 1.01440 0.00004 -0.00004 0.00027 0.00023 1.01463 D45 0.11071 -0.00003 -0.00050 -0.00017 -0.00067 0.11004 D46 -3.02331 -0.00002 -0.00029 -0.00029 -0.00057 -3.02389 D47 -1.93963 -0.00001 -0.00045 0.00019 -0.00027 -1.93990 D48 1.20954 -0.00001 -0.00024 0.00007 -0.00017 1.20936 D49 2.24425 0.00001 -0.00082 0.00031 -0.00051 2.24374 D50 -0.88977 0.00002 -0.00061 0.00020 -0.00042 -0.89019 D51 -3.10819 -0.00001 0.00020 -0.00048 -0.00028 -3.10846 D52 -0.03078 0.00001 -0.00078 0.00060 -0.00018 -0.03096 D53 -0.02223 -0.00001 -0.00001 -0.00043 -0.00045 -0.02268 D54 3.05517 -0.00000 -0.00099 0.00064 -0.00035 3.05482 D55 0.05698 0.00004 -0.00063 0.00159 0.00096 0.05794 D56 -3.12618 0.00002 -0.00035 0.00085 0.00049 -3.12568 D57 -3.02785 0.00004 -0.00044 0.00155 0.00111 -3.02674 D58 0.07218 0.00002 -0.00016 0.00081 0.00064 0.07283 D59 3.14093 0.00001 -0.00014 0.00056 0.00042 3.14135 D60 -0.05795 -0.00000 0.00026 -0.00042 -0.00016 -0.05811 D61 0.06109 -0.00000 0.00079 -0.00047 0.00032 0.06140 D62 -3.13779 -0.00002 0.00119 -0.00145 -0.00026 -3.13806 D63 -3.11047 -0.00000 0.00008 -0.00009 -0.00001 -3.11048 D64 0.09208 -0.00000 0.00014 -0.00014 0.00000 0.09208 D65 0.08918 0.00002 -0.00032 0.00091 0.00059 0.08977 D66 -2.99146 0.00001 -0.00026 0.00086 0.00060 -2.99086 D67 -0.03913 -0.00001 0.00015 -0.00056 -0.00041 -0.03954 D68 3.03859 -0.00001 0.00009 -0.00051 -0.00042 3.03817 D69 3.05797 -0.00003 0.00036 -0.00106 -0.00070 3.05728 D70 -0.04115 -0.00001 0.00009 -0.00031 -0.00021 -0.04136 D71 0.07815 -0.00001 -0.00020 0.00009 -0.00011 0.07804 D72 -3.12151 -0.00000 -0.00021 0.00029 0.00008 -3.12143 D73 -3.07090 -0.00001 -0.00041 0.00021 -0.00020 -3.07110 D74 0.01263 -0.00000 -0.00042 0.00040 -0.00002 0.01261 D75 0.00593 0.00001 0.00013 -0.00018 -0.00005 0.00588 D76 3.13599 0.00000 0.00014 -0.00015 -0.00002 3.13597 D77 -3.12535 -0.00000 0.00006 -0.00010 -0.00004 -3.12539 D78 0.00471 -0.00000 0.00007 -0.00007 -0.00000 0.00471 D79 -3.05928 -0.00002 -0.00061 -0.00106 -0.00167 -3.06095 D80 0.08185 -0.00002 -0.00055 -0.00110 -0.00164 0.08021 D81 0.09445 -0.00001 -0.00062 -0.00109 -0.00171 0.09274 D82 -3.04761 -0.00001 -0.00056 -0.00113 -0.00168 -3.04929 D83 -3.13875 -0.00000 0.00005 -0.00005 0.00001 -3.13875 D84 0.00989 -0.00000 0.00005 -0.00019 -0.00014 0.00976 D85 0.00331 -0.00000 -0.00001 -0.00001 -0.00002 0.00328 D86 -3.13123 -0.00000 -0.00001 -0.00016 -0.00016 -3.13140 D87 3.13908 0.00000 -0.00005 0.00006 0.00000 3.13908 D88 -0.00134 0.00000 -0.00009 0.00011 0.00002 -0.00132 D89 -0.00297 0.00000 0.00001 0.00002 0.00003 -0.00294 D90 3.13980 0.00000 -0.00003 0.00008 0.00005 3.13985 D91 -0.00125 -0.00000 0.00001 -0.00002 -0.00001 -0.00126 D92 -3.14045 -0.00000 0.00000 -0.00004 -0.00004 -3.14049 D93 3.13344 0.00000 0.00001 0.00012 0.00013 3.13357 D94 -0.00576 0.00000 0.00001 0.00010 0.00010 -0.00566 D95 -0.00118 0.00000 -0.00001 0.00005 0.00003 -0.00115 D96 3.14139 0.00000 -0.00003 0.00008 0.00005 3.14143 D97 3.13803 0.00000 -0.00001 0.00007 0.00006 3.13809 D98 -0.00258 0.00000 -0.00003 0.00010 0.00007 -0.00251 D99 0.00151 -0.00000 0.00001 -0.00004 -0.00003 0.00149 D100 -3.14097 0.00000 0.00001 0.00000 0.00001 -3.14096 D101 -3.14106 -0.00000 0.00003 -0.00007 -0.00004 -3.14110 D102 -0.00036 -0.00000 0.00003 -0.00003 -0.00000 -0.00036 D103 0.00058 0.00000 -0.00001 0.00000 -0.00000 0.00058 D104 3.14098 -0.00000 0.00003 -0.00005 -0.00002 3.14096 D105 -3.14011 -0.00000 -0.00001 -0.00003 -0.00004 -3.14016 D106 0.00029 -0.00000 0.00003 -0.00009 -0.00006 0.00023 Item Value Threshold Converged? Maximum Force 0.000143 0.000002 NO RMS Force 0.000028 0.000001 NO Maximum Displacement 0.005887 0.000006 NO RMS Displacement 0.001491 0.000004 NO Predicted change in Energy=-8.192334D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.182388 5.348937 7.721833 2 9 0 -0.339348 7.433535 1.442682 3 9 0 2.949915 10.166172 4.812698 4 8 0 2.710128 5.928039 5.036162 5 1 0 1.761805 5.744561 4.991462 6 7 0 5.180617 6.073653 1.635415 7 7 0 4.922100 8.138890 2.525142 8 7 0 4.748367 7.187686 3.470499 9 7 0 1.875751 7.721107 8.749004 10 7 0 -0.091439 9.155883 15.953705 11 6 0 5.177868 7.420024 1.447099 12 6 0 4.902057 5.966612 2.921345 13 6 0 4.408322 7.541802 4.825640 14 6 0 2.906009 7.320096 5.132919 15 6 0 2.010455 8.106606 4.115466 16 6 0 1.195547 7.407732 3.218964 17 6 0 0.439761 8.120421 2.299024 18 6 0 0.417779 9.517704 2.288272 19 6 0 1.256134 10.191798 3.153165 20 6 0 2.048381 9.499217 4.026100 21 6 0 2.553679 7.840407 6.470174 22 6 0 2.195609 7.118160 7.594680 23 6 0 1.751485 5.497463 9.348118 24 6 0 1.634520 6.840958 9.730905 25 6 0 1.267323 7.315415 11.074678 26 6 0 1.101519 6.428852 12.147756 27 6 0 0.752093 6.897835 13.404347 28 6 0 0.563762 8.272146 13.606053 29 6 0 0.729896 9.168049 12.540175 30 6 0 1.078848 8.688583 11.288224 31 6 0 0.203027 8.759769 14.901002 32 1 0 5.376813 7.885507 0.491185 33 1 0 4.803440 5.053791 3.490546 34 1 0 1.175954 6.325271 3.176983 35 1 0 -0.298977 10.022517 1.641424 36 1 0 2.566825 8.917728 6.598753 37 1 0 1.593149 4.615283 9.953400 38 1 0 1.249906 5.362635 12.014675 39 1 0 0.626292 6.207024 14.230768 40 1 0 0.584187 10.231037 12.698912 41 1 0 1.208962 9.373452 10.457922 42 1 0 4.666805 8.589156 4.966658 43 1 0 4.987287 6.924485 5.517063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.080426 0.000000 3 F 5.679606 5.444590 0.000000 4 O 2.797623 4.947618 4.250789 0.000000 5 H 2.790759 4.456603 4.581944 0.966943 0.000000 6 N 6.823421 5.688272 5.640910 4.205900 4.802044 7 N 6.503495 5.417755 3.637622 4.010723 4.669369 8 N 5.295194 5.482456 3.729250 2.862241 3.649039 9 N 2.603132 7.640138 4.756751 4.206718 4.247216 10 N 9.350233 14.614983 11.592780 11.724355 11.629377 11 C 7.254970 5.517234 4.881840 4.604034 5.199920 12 C 5.551828 5.640091 5.002436 3.046061 3.767741 13 C 4.260443 5.830651 3.002404 2.352108 3.203377 14 C 3.333402 4.915593 2.864370 1.409097 1.952313 15 C 4.543146 3.621930 2.368656 2.466450 2.531492 16 C 5.048596 2.347710 3.636865 2.790279 2.495703 17 C 6.334408 1.346159 4.099332 4.177682 3.826451 18 C 7.072203 2.373189 3.633861 5.068674 4.832210 19 C 6.721903 3.616536 2.371413 4.882563 4.838694 20 C 5.558887 4.079502 1.369792 3.769807 3.887351 21 C 2.812815 5.814708 2.883299 2.395416 2.684442 22 C 1.773836 6.661272 4.195090 2.868298 2.975182 23 C 1.688947 8.403325 6.618392 4.438170 4.363670 24 C 2.561769 8.540606 6.080796 4.902139 4.866273 25 C 3.993239 9.765792 7.083102 6.361618 6.302192 26 C 4.682232 10.848230 8.437251 7.308434 7.219195 27 C 6.061007 12.023296 9.451396 8.648753 8.551386 28 C 6.766768 12.225648 9.306135 9.140282 9.057327 29 C 6.317577 11.283003 8.101767 8.410065 8.352735 30 C 5.009011 10.026023 6.900479 7.026376 6.984477 31 C 8.190979 13.534381 10.549751 10.565005 10.474745 32 H 8.301856 5.812411 5.455890 5.621361 6.156657 33 H 4.986062 6.025379 5.596434 2.745031 3.461424 34 H 4.756238 2.555814 4.535969 2.442955 1.993183 35 H 8.060453 2.596913 4.542347 6.110950 5.811238 36 H 3.761034 6.101945 2.212546 3.376458 3.646976 37 H 2.421847 9.171119 7.686352 5.210586 5.091616 38 H 4.392972 10.889509 8.822272 7.152033 7.052194 39 H 6.747147 12.883009 10.477314 9.431913 9.320303 40 H 7.152655 11.635362 8.233665 9.041745 8.995557 41 H 4.962909 9.350674 5.960527 6.596958 6.584579 42 H 4.925681 6.230203 2.336321 3.303779 4.065878 43 H 3.900105 6.725530 3.893013 2.531723 3.474509 6 7 8 9 10 6 N 0.000000 7 N 2.263547 0.000000 8 N 2.189850 1.352284 0.000000 9 N 8.014948 6.941992 6.033165 0.000000 10 N 15.566250 14.369974 13.532477 7.605007 0.000000 11 C 1.359480 1.320743 2.081490 8.019504 15.531272 12 C 1.320102 2.208205 1.347669 6.796939 14.316034 13 C 3.595752 2.431619 1.441331 4.673206 12.111438 14 C 4.354308 3.396402 2.485046 3.781311 11.377355 15 C 4.509266 3.317808 2.959148 4.651498 12.069086 16 C 4.490900 3.860463 3.568504 5.580523 12.918436 17 C 5.206280 4.488076 4.561406 6.619952 13.704184 18 C 5.913741 4.716581 5.057730 6.862544 13.679703 19 C 5.887636 4.248312 4.617476 6.148306 12.912896 20 C 5.221184 3.515910 3.597471 5.049486 12.122890 21 C 5.779024 4.611051 3.773692 2.380522 9.932999 22 C 6.746415 5.846012 4.850802 1.341014 8.902595 23 C 8.460303 7.973891 6.810621 2.306290 7.772656 24 C 8.871332 8.025948 7.000639 1.340516 6.860105 25 C 10.293470 9.334349 8.364061 2.437936 5.388734 26 C 11.281601 10.493606 9.442993 3.717643 4.831676 27 C 12.601542 11.716923 10.711468 4.859280 3.508497 28 C 13.017100 11.907957 11.018912 5.061213 2.592634 29 C 12.177766 10.905715 10.115778 4.216586 3.510973 30 C 10.809213 9.584590 8.765551 2.831732 4.832665 31 C 14.421076 13.259603 12.401128 6.459405 1.162669 32 H 2.151876 2.099511 3.123814 8.970844 16.450081 33 H 2.150323 3.234798 2.134699 6.583109 14.004190 34 H 4.298496 4.212804 3.686739 5.786666 13.147748 35 H 6.754222 5.620379 6.071035 7.780979 14.339997 36 H 6.289308 4.769509 4.187857 2.555987 9.728217 37 H 9.175274 8.869991 7.655107 3.343138 7.710936 38 H 11.121379 10.547220 9.411322 4.076601 5.630621 39 H 13.394125 12.617755 11.564453 5.822656 3.489902 40 H 12.681166 11.256116 10.571943 4.854859 3.493724 41 H 10.222492 8.845368 8.131976 2.468857 5.651726 42 H 4.205821 2.495779 2.051648 4.780129 11.986545 43 H 3.978502 3.229648 2.077205 4.556501 11.819310 11 12 13 14 15 11 C 0.000000 12 C 2.088512 0.000000 13 C 3.467213 2.520185 0.000000 14 C 4.330889 3.272183 1.549361 0.000000 15 C 4.198105 3.790364 2.563808 1.567107 0.000000 16 C 4.358731 3.987934 3.594622 2.568382 1.398649 17 C 4.864770 4.993822 4.740048 3.841075 2.401402 18 C 5.269372 5.754979 5.125120 4.371817 2.804720 19 C 5.096410 5.585579 4.444765 3.858521 2.417241 20 C 4.557190 4.673676 3.168605 2.590201 1.395991 21 C 5.682814 4.649750 2.496670 1.477535 2.431173 22 C 6.839426 5.521864 3.569756 2.570158 3.621635 23 C 8.823970 7.172838 5.629469 4.735274 5.852806 24 C 9.028404 7.603380 5.678626 4.794553 5.768565 25 C 10.391997 9.028145 6.997686 6.163588 7.043356 26 C 11.493612 9.989215 8.110918 7.297838 8.255828 27 C 12.760719 11.312944 9.347563 8.557697 9.451344 28 C 13.032891 11.760070 9.612996 8.842314 9.601643 29 C 12.078757 10.962573 8.699974 7.938377 8.587328 30 C 10.735873 9.593264 7.359722 6.564987 7.256380 31 C 14.406647 13.167946 10.985485 10.236905 10.955419 32 H 1.081677 3.132608 4.454616 5.288691 4.951431 33 H 3.148798 1.080257 2.851104 3.381386 4.184610 34 H 4.495141 3.752043 3.827038 2.794361 2.179517 35 H 6.066842 6.718580 6.200955 5.455782 3.889098 36 H 5.966591 5.261722 2.903139 2.194571 2.670988 37 H 9.647484 7.888267 6.540921 5.681255 6.815053 38 H 11.460166 9.817924 8.149024 7.343902 8.396744 39 H 13.623891 12.093097 10.224569 9.444940 10.384779 40 H 12.474253 11.507829 9.156659 8.432596 8.956728 41 H 10.038079 9.057897 6.731526 5.954149 6.517211 42 H 3.743708 3.334124 1.087956 2.176823 2.830826 43 H 4.104448 2.768128 1.092863 2.153089 3.496200 16 17 18 19 20 16 C 0.000000 17 C 1.387597 0.000000 18 C 2.433741 1.397498 0.000000 19 C 2.785503 2.384665 1.380319 0.000000 20 C 2.398563 2.733409 2.383117 1.367238 0.000000 21 C 3.549944 4.684608 4.986351 4.267929 2.996744 22 C 4.497874 5.668465 6.089044 5.482419 4.292537 23 C 6.443968 7.634805 8.233015 7.788427 6.665288 24 C 6.551283 7.635269 8.002388 7.391750 6.307331 25 C 7.856585 8.851271 9.097952 8.427578 7.420344 26 C 8.982782 10.014831 10.354609 9.751222 8.734128 27 C 10.207775 11.176782 11.425524 10.779192 9.818303 28 C 10.442125 11.308726 11.387049 10.650225 9.771657 29 C 9.497396 10.298683 10.262611 9.457322 8.621922 30 C 8.171118 9.029782 9.062207 8.274677 7.371267 31 C 11.801827 12.620407 12.637308 11.881558 11.055117 32 H 5.015181 5.262884 5.521377 5.420804 5.116458 33 H 4.316444 5.464945 6.372284 6.252705 5.257279 34 H 1.083451 2.129636 3.399450 3.867432 3.399421 35 H 3.399903 2.143862 1.089490 2.175405 3.386829 36 H 3.947590 4.862896 4.853721 3.900415 2.688021 37 H 7.301267 8.497398 9.174389 8.800813 7.693695 38 H 9.030499 10.131910 10.609428 10.091938 9.031401 39 H 11.091690 12.085627 12.394647 11.789334 10.816474 40 H 9.910309 10.612880 10.436376 9.569447 8.825933 41 H 7.501117 8.290318 8.209139 7.350605 6.487586 42 H 4.061999 5.020347 5.107854 4.182093 2.927287 43 H 4.460054 5.697897 6.166870 5.494075 4.182032 21 22 23 24 25 21 C 0.000000 22 C 1.383607 0.000000 23 C 3.796770 2.428672 0.000000 24 C 3.532155 2.226010 1.401851 0.000000 25 C 4.809552 3.607078 2.553502 1.471621 0.000000 26 C 6.027951 4.733147 3.021244 2.509002 1.401778 27 C 7.226126 5.990368 4.405999 3.778371 2.422228 28 C 7.420709 6.334920 5.219154 4.267504 2.796102 29 C 6.475625 5.550520 4.970521 3.758416 2.422553 30 C 5.109612 4.166011 3.794694 2.479462 1.402396 31 C 8.800549 7.749039 6.623813 5.697448 4.226067 32 H 6.612143 7.821031 9.863621 10.023386 11.367640 33 H 4.658845 5.282643 6.619851 7.223442 8.668225 34 H 3.877999 4.602654 6.252952 6.590153 7.960046 35 H 6.017980 7.078101 9.169168 8.905079 9.938209 36 H 1.085047 2.090005 4.463408 3.872021 4.928491 37 H 4.843233 3.491549 1.081516 2.237151 2.941792 38 H 6.211334 4.848977 2.716669 2.747539 2.167313 39 H 8.161469 6.879722 5.060613 4.654799 3.405929 40 H 6.956377 6.191919 5.915838 4.626543 3.406709 41 H 4.478909 3.775972 4.068082 2.668928 2.149259 42 H 2.699350 3.895785 6.103675 5.911768 7.105407 43 H 2.769437 3.485322 5.213807 5.385581 6.699108 26 27 28 29 30 26 C 0.000000 27 C 1.386025 0.000000 28 C 2.411130 1.401743 0.000000 29 C 2.792006 2.429230 1.402262 0.000000 30 C 2.417787 2.791330 2.410614 1.385292 0.000000 31 C 3.717638 2.451173 1.429965 2.453119 3.718104 32 H 12.501025 13.751847 13.975504 12.977554 11.648755 33 H 9.515372 10.867261 11.430492 10.743215 9.374865 34 H 8.971680 10.252145 10.626881 9.795393 8.449078 35 H 11.191909 12.216167 12.122725 10.980504 9.835575 36 H 6.255643 7.327301 7.316508 6.223943 4.925213 37 H 2.888932 4.222138 5.270119 5.307003 4.317179 38 H 1.084688 2.129753 3.386522 3.876563 3.408654 39 H 2.148019 1.084443 2.158450 3.411232 3.875758 40 H 3.876599 3.411168 2.158837 1.084607 2.147998 41 H 3.396727 3.875413 3.397040 2.146502 1.084148 42 H 8.303394 9.454107 9.569462 8.555263 7.269493 43 H 7.701359 8.952476 9.317484 8.513698 7.189871 31 32 33 34 35 31 C 0.000000 32 H 15.335424 0.000000 33 H 12.848992 4.164557 0.000000 34 H 12.013576 5.224468 3.856635 0.000000 35 H 13.329027 6.172881 7.358135 4.266496 0.000000 36 H 8.633646 6.801757 5.439982 4.512634 5.831680 37 H 6.602119 10.702523 7.229575 7.001282 10.094913 38 H 4.579013 12.497483 9.240334 8.890273 11.476841 39 H 2.672990 14.634237 11.581489 11.068075 13.187330 40 H 2.675653 13.322889 11.375411 10.308847 11.094660 41 H 4.596681 10.905082 8.951205 7.893325 8.968044 42 H 10.892457 4.585748 3.833585 4.529255 6.145787 43 H 10.691853 5.131739 2.764067 4.512349 7.250033 36 37 38 39 40 36 H 0.000000 37 H 5.541908 0.000000 38 H 6.610990 2.219280 0.000000 39 H 8.328339 4.665225 2.452133 0.000000 40 H 6.547333 6.331866 4.961119 4.305930 0.000000 41 H 4.116390 4.800241 4.302536 4.959852 2.479482 42 H 2.679853 7.078603 8.471138 10.383835 8.896701 43 H 3.316883 6.044309 7.656785 9.770449 9.049836 41 42 43 41 H 0.000000 42 H 6.536496 0.000000 43 H 6.684704 1.782353 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3151315 0.0583359 0.0551776 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.3123798855 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-76523.chk" B after Tr= 0.000508 -0.000346 0.000154 Rot= 1.000000 0.000006 0.000001 -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= 37361523. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 943 574. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 588. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2044 756. Error on total polarization charges = 0.00858 SCF Done: E(RAPF) = -1753.54146566 A.U. after 8 cycles NFock= 8 Conv=0.98D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000006977 0.000043343 0.000042012 2 9 -0.000011033 -0.000027414 -0.000033333 3 9 -0.000013043 -0.000015302 -0.000024362 4 8 -0.000034983 0.000032544 0.000048104 5 1 0.000036002 0.000010841 -0.000014764 6 7 -0.000101213 0.000034997 -0.000075225 7 7 -0.000121736 -0.000074772 -0.000056116 8 7 0.000055791 -0.000028078 0.000016071 9 7 0.000011804 0.000007390 -0.000006210 10 7 0.000036064 0.000001489 0.000025534 11 6 0.000173599 0.000062677 -0.000055968 12 6 -0.000000099 0.000024310 0.000109612 13 6 -0.000036009 -0.000024642 0.000042445 14 6 -0.000041240 -0.000003399 0.000014150 15 6 0.000032523 -0.000014809 0.000033591 16 6 0.000018131 0.000029322 -0.000001653 17 6 -0.000005212 0.000037052 0.000012576 18 6 0.000000836 -0.000047688 -0.000004106 19 6 -0.000007900 0.000062474 0.000021827 20 6 0.000032818 -0.000023160 -0.000007106 21 6 0.000011441 -0.000053255 -0.000048680 22 6 -0.000019620 -0.000039336 -0.000008122 23 6 0.000002625 -0.000005740 -0.000073125 24 6 -0.000011393 0.000015508 0.000062885 25 6 0.000000326 0.000026837 -0.000004644 26 6 0.000004018 -0.000013926 -0.000045288 27 6 -0.000005627 0.000031053 0.000042780 28 6 0.000040642 -0.000030923 -0.000009626 29 6 -0.000007956 0.000023592 0.000036144 30 6 0.000022401 -0.000054748 -0.000030171 31 6 -0.000069970 0.000007235 -0.000024574 32 1 -0.000000777 0.000000340 -0.000015914 33 1 0.000000422 0.000008002 0.000015733 34 1 -0.000018661 -0.000002114 0.000013074 35 1 -0.000010692 -0.000006848 0.000002007 36 1 0.000001209 0.000003598 0.000007137 37 1 0.000006831 -0.000011259 -0.000006660 38 1 -0.000005842 0.000004225 0.000001849 39 1 0.000003347 0.000003167 -0.000003544 40 1 0.000004630 -0.000008189 -0.000000550 41 1 -0.000001041 0.000004936 -0.000001350 42 1 0.000015222 0.000002255 -0.000007037 43 1 0.000006388 0.000008414 0.000010596 ------------------------------------------------------------------- Cartesian Forces: Max 0.000173599 RMS 0.000036155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000110007 RMS 0.000021857 Search for a local minimum. Step number 9 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 DE= -5.48D-07 DEPred=-8.19D-07 R= 6.69D-01 Trust test= 6.69D-01 RLast= 8.35D-03 DXMaxT set to 1.26D-01 ITU= 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00246 0.00558 0.00915 0.01135 0.01179 Eigenvalues --- 0.01289 0.01458 0.01555 0.01679 0.01711 Eigenvalues --- 0.01785 0.01799 0.01856 0.01973 0.02033 Eigenvalues --- 0.02058 0.02067 0.02069 0.02129 0.02136 Eigenvalues --- 0.02157 0.02171 0.02172 0.02199 0.02203 Eigenvalues --- 0.02206 0.02226 0.02278 0.02298 0.02318 Eigenvalues --- 0.02351 0.02462 0.02498 0.02512 0.03214 Eigenvalues --- 0.04369 0.04908 0.05483 0.06803 0.07449 Eigenvalues --- 0.07741 0.08363 0.09442 0.11995 0.13017 Eigenvalues --- 0.15848 0.15931 0.15991 0.15999 0.16000 Eigenvalues --- 0.16000 0.16002 0.16006 0.16014 0.16052 Eigenvalues --- 0.16259 0.17434 0.20049 0.22036 0.22085 Eigenvalues --- 0.22954 0.23124 0.23377 0.23562 0.23664 Eigenvalues --- 0.23755 0.23979 0.24691 0.24919 0.24946 Eigenvalues --- 0.24998 0.25035 0.25239 0.25617 0.25848 Eigenvalues --- 0.27227 0.27728 0.28572 0.32464 0.34074 Eigenvalues --- 0.34315 0.34496 0.34944 0.35075 0.35276 Eigenvalues --- 0.35350 0.35365 0.35435 0.35504 0.35544 Eigenvalues --- 0.35752 0.35796 0.35859 0.36090 0.37424 Eigenvalues --- 0.40010 0.41015 0.41551 0.41837 0.42357 Eigenvalues --- 0.43576 0.43637 0.44275 0.45370 0.45684 Eigenvalues --- 0.46529 0.46588 0.46694 0.46797 0.48351 Eigenvalues --- 0.48816 0.49326 0.51379 0.51990 0.52799 Eigenvalues --- 0.53193 0.53769 0.54224 0.55701 0.56875 Eigenvalues --- 0.59856 0.66525 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 RFO step: Lambda=-8.59870312D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.12187 0.07752 -0.08803 -0.02921 -0.06982 RFO-DIIS coefs: -0.01234 Iteration 1 RMS(Cart)= 0.00166553 RMS(Int)= 0.00000092 Iteration 2 RMS(Cart)= 0.00000152 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 3.35206 -0.00005 0.00025 -0.00027 -0.00002 3.35204 R2 3.19165 -0.00005 0.00019 -0.00029 -0.00010 3.19155 R3 2.54387 0.00004 -0.00018 0.00018 -0.00000 2.54387 R4 2.58853 -0.00003 0.00003 -0.00001 0.00002 2.58855 R5 1.82726 -0.00004 0.00007 -0.00017 -0.00010 1.82716 R6 2.66281 -0.00005 0.00034 -0.00017 0.00017 2.66298 R7 2.56904 0.00000 0.00001 0.00003 0.00004 2.56908 R8 2.49463 0.00011 -0.00011 0.00015 0.00003 2.49466 R9 2.55545 0.00005 0.00005 -0.00002 0.00003 2.55548 R10 2.49584 0.00001 -0.00003 0.00002 -0.00001 2.49583 R11 2.54672 -0.00006 0.00010 -0.00013 -0.00003 2.54670 R12 2.72372 0.00005 -0.00014 0.00017 0.00003 2.72375 R13 2.53415 0.00001 -0.00007 0.00006 -0.00000 2.53415 R14 2.53321 0.00002 -0.00004 0.00006 0.00002 2.53323 R15 2.19713 0.00001 -0.00001 0.00003 0.00002 2.19714 R16 2.04407 0.00001 0.00000 -0.00001 -0.00000 2.04407 R17 2.04139 0.00000 0.00001 -0.00003 -0.00002 2.04137 R18 2.92787 0.00000 -0.00009 0.00005 -0.00004 2.92783 R19 2.05594 0.00001 0.00000 -0.00001 -0.00001 2.05593 R20 2.06521 0.00001 0.00001 -0.00004 -0.00002 2.06519 R21 2.96140 -0.00003 -0.00030 0.00007 -0.00023 2.96117 R22 2.79214 -0.00006 0.00022 -0.00025 -0.00003 2.79210 R23 2.64306 -0.00001 0.00001 -0.00002 -0.00001 2.64305 R24 2.63804 -0.00001 0.00010 -0.00004 0.00006 2.63810 R25 2.62218 -0.00000 0.00003 -0.00003 0.00000 2.62218 R26 2.04743 0.00000 0.00004 -0.00004 0.00000 2.04743 R27 2.64089 -0.00002 0.00010 -0.00006 0.00004 2.64093 R28 2.60843 0.00004 -0.00015 0.00021 0.00006 2.60848 R29 2.05884 0.00000 -0.00000 0.00000 -0.00000 2.05884 R30 2.58370 0.00003 -0.00014 0.00012 -0.00002 2.58368 R31 2.61464 -0.00001 -0.00006 0.00000 -0.00006 2.61458 R32 2.05044 0.00000 -0.00001 0.00002 0.00001 2.05045 R33 2.64912 0.00003 -0.00008 0.00011 0.00003 2.64915 R34 2.04377 0.00000 -0.00000 0.00000 -0.00000 2.04377 R35 2.78096 -0.00002 0.00003 -0.00002 0.00001 2.78097 R36 2.64898 -0.00001 -0.00000 0.00001 0.00001 2.64898 R37 2.65015 -0.00003 0.00007 -0.00007 -0.00000 2.65014 R38 2.61921 0.00004 -0.00006 0.00009 0.00003 2.61924 R39 2.04976 -0.00001 0.00002 -0.00006 -0.00003 2.04973 R40 2.64891 -0.00002 0.00004 -0.00005 -0.00001 2.64891 R41 2.04930 -0.00001 0.00002 -0.00004 -0.00002 2.04928 R42 2.64989 -0.00001 0.00001 0.00000 0.00001 2.64991 R43 2.70224 0.00001 -0.00004 0.00001 -0.00003 2.70222 R44 2.61782 0.00003 -0.00006 0.00007 0.00000 2.61783 R45 2.04961 -0.00001 0.00003 -0.00005 -0.00002 2.04959 R46 2.04874 0.00000 -0.00000 -0.00000 -0.00001 2.04873 A1 1.55401 0.00001 -0.00011 0.00009 -0.00001 1.55399 A2 1.90389 -0.00000 -0.00018 0.00019 0.00001 1.90390 A3 1.78730 0.00004 0.00011 -0.00009 0.00002 1.78731 A4 1.78507 0.00008 0.00008 -0.00001 0.00007 1.78515 A5 1.91539 -0.00003 -0.00008 0.00003 -0.00005 1.91534 A6 2.11153 0.00004 -0.00009 0.00012 0.00003 2.11156 A7 2.25574 -0.00001 0.00017 -0.00016 0.00001 2.25575 A8 1.95867 -0.00001 -0.00002 0.00002 0.00001 1.95868 A9 2.01127 -0.00008 -0.00009 0.00003 -0.00006 2.01121 A10 2.15104 0.00003 0.00005 -0.00003 0.00002 2.15106 A11 2.12085 0.00005 0.00004 0.00001 0.00005 2.12090 A12 1.92573 -0.00000 -0.00002 0.00004 0.00003 1.92576 A13 2.21561 0.00002 -0.00001 0.00008 0.00007 2.21569 A14 2.14184 -0.00002 0.00003 -0.00012 -0.00010 2.14174 A15 1.96067 0.00001 -0.00007 0.00006 -0.00001 1.96066 A16 1.87793 -0.00002 0.00010 -0.00016 -0.00006 1.87788 A17 1.90824 0.00001 0.00004 0.00005 0.00009 1.90833 A18 1.92029 0.00001 -0.00003 0.00011 0.00008 1.92037 A19 1.88323 -0.00000 -0.00010 0.00008 -0.00002 1.88321 A20 1.91337 -0.00001 0.00006 -0.00014 -0.00009 1.91328 A21 1.83645 0.00002 -0.00010 0.00011 0.00001 1.83646 A22 1.95174 0.00000 -0.00005 0.00024 0.00019 1.95193 A23 1.95723 -0.00003 -0.00023 -0.00015 -0.00037 1.95686 A24 1.93214 -0.00002 0.00027 -0.00009 0.00018 1.93233 A25 1.93941 0.00001 0.00021 -0.00015 0.00006 1.93947 A26 1.84897 0.00002 -0.00009 0.00003 -0.00006 1.84892 A27 2.09248 -0.00002 0.00021 -0.00002 0.00020 2.09267 A28 2.12552 0.00003 -0.00019 0.00013 -0.00006 2.12546 A29 2.06379 -0.00001 -0.00003 -0.00010 -0.00013 2.06366 A30 2.07791 0.00002 0.00002 0.00006 0.00008 2.07799 A31 2.13482 -0.00001 0.00008 -0.00001 0.00007 2.13489 A32 2.06872 -0.00001 -0.00013 -0.00000 -0.00014 2.06859 A33 2.06565 -0.00000 0.00002 -0.00005 -0.00004 2.06562 A34 2.08999 0.00001 -0.00002 0.00010 0.00008 2.09007 A35 2.12610 -0.00001 0.00001 -0.00006 -0.00005 2.12605 A36 2.06452 0.00001 -0.00013 0.00018 0.00006 2.06458 A37 2.06939 -0.00002 0.00008 -0.00017 -0.00009 2.06930 A38 2.14755 0.00000 0.00005 -0.00001 0.00003 2.14759 A39 2.09973 -0.00003 0.00023 -0.00036 -0.00013 2.09960 A40 2.05651 -0.00001 -0.00001 -0.00012 -0.00012 2.05639 A41 2.09597 -0.00001 0.00010 -0.00012 -0.00002 2.09595 A42 2.12994 0.00001 -0.00009 0.00024 0.00015 2.13009 A43 2.23123 -0.00004 -0.00007 -0.00005 -0.00013 2.23111 A44 2.04205 0.00003 0.00001 0.00002 0.00004 2.04208 A45 2.00988 0.00001 0.00006 0.00003 0.00009 2.00997 A46 1.96597 0.00001 0.00003 -0.00002 0.00001 1.96598 A47 2.19055 -0.00003 -0.00003 -0.00006 -0.00008 2.19046 A48 2.12541 0.00003 -0.00001 0.00008 0.00007 2.12548 A49 1.94819 0.00001 0.00001 0.00006 0.00007 1.94825 A50 2.09962 -0.00002 0.00008 -0.00014 -0.00006 2.09956 A51 2.23534 0.00001 -0.00009 0.00009 -0.00000 2.23533 A52 1.99788 -0.00002 0.00008 -0.00015 -0.00007 1.99781 A53 2.09678 0.00000 -0.00006 0.00010 0.00003 2.09681 A54 2.18847 0.00002 -0.00002 0.00005 0.00004 2.18851 A55 2.12306 0.00000 0.00004 -0.00002 0.00001 2.12307 A56 2.08089 -0.00001 -0.00000 -0.00001 -0.00001 2.08088 A57 2.07923 0.00000 -0.00003 0.00003 -0.00000 2.07923 A58 2.10580 -0.00000 0.00002 -0.00002 0.00000 2.10580 A59 2.10782 0.00000 -0.00001 0.00005 0.00004 2.10786 A60 2.06954 -0.00000 -0.00001 -0.00003 -0.00004 2.06950 A61 2.08987 -0.00000 0.00003 -0.00004 -0.00002 2.08985 A62 2.09972 0.00000 0.00001 -0.00001 -0.00001 2.09971 A63 2.09360 0.00000 -0.00003 0.00006 0.00002 2.09362 A64 2.09567 0.00000 -0.00005 0.00008 0.00002 2.09569 A65 2.09270 0.00000 0.00001 -0.00003 -0.00002 2.09269 A66 2.09482 -0.00000 0.00004 -0.00005 -0.00001 2.09481 A67 2.08939 -0.00000 0.00004 -0.00006 -0.00002 2.08937 A68 2.09324 0.00000 -0.00005 0.00007 0.00002 2.09327 A69 2.10055 0.00000 0.00001 -0.00001 -0.00000 2.10055 A70 2.10641 0.00000 -0.00000 0.00002 0.00002 2.10642 A71 2.07807 0.00000 -0.00006 0.00007 0.00001 2.07808 A72 2.09870 -0.00001 0.00006 -0.00008 -0.00003 2.09868 A73 3.14137 -0.00002 -0.00015 -0.00002 -0.00017 3.14120 A74 3.14031 0.00007 -0.00007 0.00195 0.00188 3.14219 D1 -0.00647 0.00001 -0.00005 0.00045 0.00039 -0.00608 D2 3.08181 0.00001 -0.00009 0.00057 0.00048 3.08229 D3 0.00037 -0.00001 0.00007 -0.00047 -0.00040 -0.00003 D4 3.13255 -0.00000 -0.00003 0.00003 0.00000 3.13255 D5 -2.88968 0.00001 0.00162 0.00004 0.00166 -2.88802 D6 -0.79107 0.00000 0.00186 0.00014 0.00199 -0.78908 D7 1.28303 0.00001 0.00155 0.00024 0.00180 1.28482 D8 0.00345 -0.00007 0.00000 -0.00109 -0.00109 0.00236 D9 3.13673 0.00000 -0.00003 0.00012 0.00009 3.13682 D10 -0.00519 0.00004 -0.00002 0.00059 0.00058 -0.00461 D11 3.13748 0.00003 -0.00006 0.00049 0.00042 3.13791 D12 -0.00302 -0.00004 -0.00002 -0.00065 -0.00067 -0.00369 D13 -3.11305 -0.00003 0.00009 -0.00050 -0.00041 -3.11346 D14 -0.00030 0.00007 0.00001 0.00110 0.00110 0.00080 D15 -3.13374 -0.00000 0.00004 -0.00009 -0.00005 -3.13379 D16 0.00547 0.00000 0.00002 0.00003 0.00005 0.00552 D17 -3.13715 0.00001 0.00007 0.00013 0.00020 -3.13695 D18 3.11212 -0.00001 -0.00010 -0.00013 -0.00024 3.11188 D19 -0.03051 0.00000 -0.00006 -0.00003 -0.00009 -0.03059 D20 1.78456 -0.00001 -0.00006 -0.00023 -0.00029 1.78427 D21 -0.33157 -0.00001 -0.00005 -0.00029 -0.00035 -0.33192 D22 -2.40844 -0.00000 -0.00021 -0.00005 -0.00026 -2.40870 D23 -1.31866 0.00000 0.00007 -0.00005 0.00003 -1.31864 D24 2.84839 -0.00000 0.00008 -0.00011 -0.00003 2.84836 D25 0.77152 0.00001 -0.00007 0.00013 0.00005 0.77157 D26 0.01100 -0.00001 0.00002 -0.00030 -0.00027 0.01073 D27 -3.07955 -0.00001 0.00006 -0.00041 -0.00035 -3.07989 D28 -0.01093 0.00000 0.00003 -0.00007 -0.00004 -0.01097 D29 3.14150 0.00000 -0.00003 0.00005 0.00002 3.14152 D30 1.13808 0.00002 0.00026 0.00008 0.00034 1.13842 D31 -0.97342 0.00001 0.00023 -0.00022 0.00000 -0.97342 D32 -3.02299 -0.00001 0.00004 -0.00011 -0.00008 -3.02307 D33 -3.05342 0.00001 0.00032 -0.00001 0.00032 -3.05311 D34 1.11826 0.00000 0.00029 -0.00031 -0.00002 1.11824 D35 -0.93131 -0.00002 0.00010 -0.00020 -0.00010 -0.93141 D36 -0.96659 0.00000 0.00031 -0.00007 0.00024 -0.96635 D37 -3.07809 0.00000 0.00029 -0.00038 -0.00009 -3.07818 D38 1.15553 -0.00002 0.00010 -0.00027 -0.00017 1.15536 D39 -0.04760 -0.00000 -0.00076 0.00099 0.00023 -0.04737 D40 -3.13135 -0.00000 -0.00064 0.00073 0.00009 -3.13126 D41 1.99411 0.00001 -0.00074 0.00122 0.00048 1.99460 D42 -1.08964 0.00001 -0.00062 0.00096 0.00035 -1.08930 D43 -2.18479 0.00003 -0.00039 0.00101 0.00062 -2.18418 D44 1.01463 0.00002 -0.00027 0.00075 0.00048 1.01511 D45 0.11004 -0.00001 -0.00017 -0.00069 -0.00086 0.10918 D46 -3.02389 -0.00000 -0.00015 -0.00053 -0.00069 -3.02457 D47 -1.93990 -0.00001 -0.00004 -0.00063 -0.00067 -1.94057 D48 1.20936 -0.00001 -0.00002 -0.00047 -0.00049 1.20887 D49 2.24374 -0.00001 -0.00043 -0.00046 -0.00089 2.24285 D50 -0.89019 -0.00001 -0.00041 -0.00031 -0.00071 -0.89090 D51 -3.10846 -0.00001 0.00005 -0.00031 -0.00026 -3.10872 D52 -0.03096 0.00000 -0.00055 0.00044 -0.00010 -0.03107 D53 -0.02268 -0.00000 -0.00007 -0.00005 -0.00012 -0.02280 D54 3.05482 0.00001 -0.00067 0.00070 0.00003 3.05485 D55 0.05794 0.00001 -0.00011 0.00045 0.00034 0.05828 D56 -3.12568 0.00001 -0.00015 0.00068 0.00053 -3.12515 D57 -3.02674 0.00001 0.00000 0.00019 0.00020 -3.02654 D58 0.07283 0.00001 -0.00004 0.00042 0.00039 0.07322 D59 3.14135 -0.00001 0.00001 -0.00003 -0.00003 3.14132 D60 -0.05811 -0.00001 0.00013 -0.00032 -0.00019 -0.05830 D61 0.06140 -0.00002 0.00058 -0.00076 -0.00018 0.06122 D62 -3.13806 -0.00001 0.00070 -0.00104 -0.00034 -3.13840 D63 -3.11048 0.00001 0.00004 0.00005 0.00009 -3.11039 D64 0.09208 0.00001 0.00012 0.00005 0.00017 0.09225 D65 0.08977 0.00001 -0.00009 0.00035 0.00026 0.09003 D66 -2.99086 0.00001 -0.00001 0.00034 0.00034 -2.99052 D67 -0.03954 0.00000 -0.00002 0.00001 -0.00000 -0.03954 D68 3.03817 0.00000 -0.00010 0.00001 -0.00009 3.03808 D69 3.05728 -0.00001 0.00003 -0.00017 -0.00013 3.05714 D70 -0.04136 -0.00001 0.00008 -0.00041 -0.00033 -0.04169 D71 0.07804 -0.00000 -0.00006 -0.00007 -0.00013 0.07791 D72 -3.12143 -0.00000 -0.00010 0.00006 -0.00004 -3.12148 D73 -3.07110 -0.00001 -0.00008 -0.00023 -0.00031 -3.07140 D74 0.01261 -0.00001 -0.00012 -0.00010 -0.00022 0.01240 D75 0.00588 0.00001 -0.00007 0.00042 0.00035 0.00623 D76 3.13597 0.00001 -0.00001 0.00029 0.00028 3.13626 D77 -3.12539 -0.00000 0.00004 -0.00013 -0.00010 -3.12549 D78 0.00471 -0.00000 0.00010 -0.00026 -0.00016 0.00454 D79 -3.06095 -0.00001 -0.00069 -0.00081 -0.00150 -3.06245 D80 0.08021 -0.00001 -0.00064 -0.00086 -0.00149 0.07871 D81 0.09274 -0.00001 -0.00075 -0.00068 -0.00143 0.09131 D82 -3.04929 -0.00001 -0.00070 -0.00072 -0.00142 -3.05071 D83 -3.13875 -0.00000 0.00004 -0.00008 -0.00004 -3.13878 D84 0.00976 -0.00000 0.00001 -0.00016 -0.00015 0.00961 D85 0.00328 -0.00000 -0.00001 -0.00004 -0.00005 0.00324 D86 -3.13140 -0.00000 -0.00004 -0.00011 -0.00015 -3.13155 D87 3.13908 0.00000 -0.00004 0.00007 0.00003 3.13911 D88 -0.00132 0.00000 -0.00006 0.00009 0.00003 -0.00128 D89 -0.00294 0.00000 0.00001 0.00002 0.00003 -0.00291 D90 3.13985 0.00000 -0.00001 0.00005 0.00004 3.13989 D91 -0.00126 0.00000 0.00001 0.00004 0.00005 -0.00121 D92 -3.14049 -0.00000 -0.00001 -0.00002 -0.00003 -3.14052 D93 3.13357 0.00000 0.00004 0.00012 0.00015 3.13372 D94 -0.00566 0.00000 0.00002 0.00005 0.00008 -0.00559 D95 -0.00115 -0.00000 -0.00001 -0.00003 -0.00004 -0.00119 D96 3.14143 -0.00000 -0.00003 -0.00007 -0.00010 3.14134 D97 3.13809 0.00000 0.00001 0.00003 0.00004 3.13813 D98 -0.00251 -0.00000 -0.00001 -0.00001 -0.00002 -0.00253 D99 0.00149 0.00000 0.00001 0.00001 0.00003 0.00151 D100 -3.14096 0.00000 0.00001 0.00001 0.00002 -3.14094 D101 -3.14110 0.00000 0.00003 0.00005 0.00009 -3.14101 D102 -0.00036 0.00000 0.00003 0.00005 0.00008 -0.00028 D103 0.00058 -0.00000 -0.00001 -0.00001 -0.00003 0.00055 D104 3.14096 -0.00000 0.00001 -0.00004 -0.00003 3.14093 D105 -3.14016 -0.00000 -0.00001 -0.00001 -0.00002 -3.14018 D106 0.00023 -0.00000 0.00001 -0.00004 -0.00003 0.00020 Item Value Threshold Converged? Maximum Force 0.000110 0.000002 NO RMS Force 0.000022 0.000001 NO Maximum Displacement 0.008984 0.000006 NO RMS Displacement 0.001666 0.000004 NO Predicted change in Energy=-4.184008D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.182408 5.349466 7.721354 2 9 0 -0.340807 7.431812 1.444684 3 9 0 2.950382 10.166178 4.811312 4 8 0 2.711496 5.928226 5.037105 5 1 0 1.763351 5.744426 4.991122 6 7 0 5.180939 6.073865 1.635340 7 7 0 4.921836 8.139235 2.524502 8 7 0 4.748923 7.188273 3.470277 9 7 0 1.876329 7.721526 8.748951 10 7 0 -0.090259 9.155447 15.954023 11 6 0 5.178305 7.420215 1.446736 12 6 0 4.902919 5.967117 2.921429 13 6 0 4.408994 7.542661 4.825395 14 6 0 2.906831 7.320512 5.132992 15 6 0 2.010659 8.106252 4.115678 16 6 0 1.195273 7.406991 3.219921 17 6 0 0.438687 8.119202 2.300269 18 6 0 0.416237 9.516496 2.289276 19 6 0 1.255095 10.191107 3.153326 20 6 0 2.048260 9.498864 4.025677 21 6 0 2.554495 7.840951 6.470176 22 6 0 2.196155 7.118701 7.594555 23 6 0 1.750714 5.497806 9.347391 24 6 0 1.634389 6.841260 9.730586 25 6 0 1.267078 7.315540 11.074398 26 6 0 1.098809 6.428609 12.146793 27 6 0 0.749365 6.897462 13.403444 28 6 0 0.563456 8.271996 13.605856 29 6 0 0.732054 9.168272 12.540668 30 6 0 1.081009 8.688921 11.288673 31 6 0 0.202603 8.759464 14.900815 32 1 0 5.376823 7.885482 0.490630 33 1 0 4.804762 5.054482 3.490989 34 1 0 1.175701 6.324514 3.178282 35 1 0 -0.301318 10.020862 1.642967 36 1 0 2.567718 8.918282 6.598708 37 1 0 1.591849 4.615524 9.952381 38 1 0 1.245152 5.362197 12.013160 39 1 0 0.621627 6.206363 14.229313 40 1 0 0.588238 10.231424 12.699954 41 1 0 1.212987 9.374073 10.458904 42 1 0 4.667208 8.590127 4.966027 43 1 0 4.988271 6.925816 5.516959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.078091 0.000000 3 F 5.679687 5.444527 0.000000 4 O 2.796443 4.948011 4.250681 0.000000 5 H 2.790299 4.455555 4.581841 0.966890 0.000000 6 N 6.823160 5.689468 5.639965 4.206111 4.801012 7 N 6.503426 5.418659 3.636569 4.010902 4.668549 8 N 5.295268 5.483401 3.728410 2.862477 3.648466 9 N 2.603134 7.638844 4.757616 4.206094 4.247701 10 N 9.350259 14.613508 11.594269 11.723647 11.629967 11 C 7.254946 5.519124 4.881017 4.604555 5.199313 12 C 5.551752 5.641167 5.001617 3.046298 3.766976 13 C 4.260794 5.831132 3.001764 2.352174 3.203208 14 C 3.333081 4.915603 2.864121 1.409188 1.952363 15 C 4.542056 3.621943 2.368603 2.466577 2.530965 16 C 5.046855 2.347685 3.636764 2.790669 2.494791 17 C 6.332469 1.346158 4.099276 4.178075 3.825569 18 C 7.070429 2.373259 3.633820 5.068970 4.831479 19 C 6.720735 3.616638 2.371400 4.882816 4.838263 20 C 5.558194 4.079445 1.369801 3.769924 3.887037 21 C 2.812720 5.814270 2.883615 2.395174 2.684944 22 C 1.773826 6.659964 4.195524 2.867640 2.975535 23 C 1.688893 8.400454 6.618830 4.436996 4.363263 24 C 2.561794 8.538520 6.081626 4.901282 4.866436 25 C 3.993267 9.763719 7.084201 6.360810 6.302455 26 C 4.682227 10.845001 8.438426 7.307449 7.218958 27 C 6.061027 12.020231 9.452709 8.647833 8.551305 28 C 6.766798 12.223654 9.307488 9.139520 9.057704 29 C 6.317641 11.282162 8.103070 8.409492 8.353558 30 C 5.009072 10.025268 6.901670 7.025812 6.985327 31 C 8.190994 13.532384 10.551171 10.564243 10.475133 32 H 8.301749 5.814407 5.455042 5.621855 6.155951 33 H 4.985955 6.026270 5.595660 2.745116 3.460723 34 H 4.754333 2.555634 4.535930 2.443549 1.992040 35 H 8.058389 2.596932 4.542366 6.111211 5.810413 36 H 3.761017 6.101891 2.213246 3.376347 3.647561 37 H 2.421758 9.167744 7.686739 5.209293 5.090965 38 H 4.392972 10.885369 8.823415 7.150936 7.051499 39 H 6.747135 12.879237 10.478643 9.430885 9.319929 40 H 7.152716 11.635379 8.234965 9.041294 8.996673 41 H 4.963005 9.351086 5.961650 6.596613 6.585884 42 H 4.926250 6.230711 2.335672 3.303874 4.065837 43 H 3.900911 6.725959 3.892412 2.531631 3.474522 6 7 8 9 10 6 N 0.000000 7 N 2.263514 0.000000 8 N 2.189871 1.352301 0.000000 9 N 8.014904 6.942143 6.033286 0.000000 10 N 15.566193 14.370310 13.532604 7.605042 0.000000 11 C 1.359498 1.320737 2.081559 8.019737 15.531587 12 C 1.320120 2.208167 1.347654 6.796926 14.315927 13 C 3.595791 2.431669 1.441349 4.673401 12.111595 14 C 4.354224 3.396288 2.485037 3.781257 11.377357 15 C 4.509252 3.317812 2.959276 4.651158 12.069013 16 C 4.491510 3.860967 3.569166 5.579690 12.917703 17 C 5.207157 4.488798 4.562201 6.618946 13.703233 18 C 5.914535 4.717266 5.058414 6.861573 13.678896 19 C 5.887972 4.248599 4.617825 6.147827 12.912801 20 C 5.220920 3.515616 3.597343 5.049535 12.123392 21 C 5.778965 4.611032 3.773711 2.380543 9.933075 22 C 6.746322 5.846047 4.850890 1.341013 8.902625 23 C 8.460143 7.974019 6.810830 2.306261 7.772715 24 C 8.871298 8.026188 7.000872 1.340527 6.860104 25 C 10.293488 9.334691 8.364335 2.437974 5.388725 26 C 11.281856 10.494296 9.443641 3.717729 4.831618 27 C 12.601803 11.717632 10.712089 4.859366 3.508406 28 C 13.017150 11.908379 11.019190 5.061243 2.592628 29 C 12.177607 10.905814 10.115712 4.216582 3.511033 30 C 10.809014 9.584612 8.765435 2.831709 4.832702 31 C 14.421134 13.260052 12.401406 6.459420 1.162677 32 H 2.151903 2.099533 3.123885 8.971076 16.450481 33 H 2.150369 3.234733 2.134622 6.582932 14.003798 34 H 4.299468 4.213569 3.687716 5.785747 13.146726 35 H 6.755294 5.621296 6.071866 7.779724 14.338752 36 H 6.289249 4.769480 4.187800 2.556128 9.728464 37 H 9.175048 8.870103 7.655313 3.343115 7.711037 38 H 11.121872 10.548202 9.412322 4.076748 5.630495 39 H 13.394515 12.618652 11.565274 5.822745 3.489771 40 H 12.680847 11.255983 10.571613 4.854811 3.493859 41 H 10.222099 8.845062 8.131511 2.468780 5.651777 42 H 4.205826 2.495834 2.051619 4.780584 11.987040 43 H 3.978681 3.229798 2.077276 4.556656 11.819266 11 12 13 14 15 11 C 0.000000 12 C 2.088552 0.000000 13 C 3.467300 2.520195 0.000000 14 C 4.331053 3.272163 1.549342 0.000000 15 C 4.198557 3.790422 2.563853 1.566984 0.000000 16 C 4.359921 3.988605 3.594990 2.568414 1.398643 17 C 4.866321 4.994664 4.740463 3.841088 2.401452 18 C 5.270821 5.755695 5.125430 4.371741 2.804766 19 C 5.097242 5.585919 4.444903 3.858449 2.417358 20 C 4.557291 4.673508 3.168492 2.590078 1.396023 21 C 5.682988 4.649726 2.496687 1.477518 2.431009 22 C 6.839577 5.521850 3.569965 2.570036 3.621084 23 C 8.824080 7.172840 5.629950 4.734979 5.851699 24 C 9.028661 7.603423 5.679023 4.794442 5.767927 25 C 10.392331 9.028205 6.998090 6.163532 7.042864 26 C 11.494207 9.989573 8.111801 7.297797 8.254984 27 C 12.761335 11.313275 9.348374 8.557688 9.450642 28 C 13.033287 11.760118 9.613355 8.842294 9.601320 29 C 12.078915 10.962357 8.699882 7.938359 8.587385 30 C 10.735976 9.593017 7.359576 6.564951 7.256419 31 C 14.407062 13.167986 10.985829 10.236885 10.955133 32 H 1.081675 3.132649 4.454706 5.288816 4.951845 33 H 3.148841 1.080248 2.851018 3.381302 4.184560 34 H 4.496626 3.753113 3.827668 2.794586 2.179554 35 H 6.068619 6.719479 6.201320 5.455675 3.889122 36 H 5.966757 5.261646 2.902976 2.194582 2.671169 37 H 9.647536 7.888236 6.541439 5.680902 6.813787 38 H 11.460997 9.818592 8.150355 7.343901 8.395597 39 H 13.624648 12.093590 10.225630 9.444921 10.383862 40 H 12.474235 11.507403 9.156217 8.432568 8.957088 41 H 10.037952 9.057399 6.730896 5.954122 6.517681 42 H 3.743705 3.334085 1.087951 2.176862 2.830986 43 H 4.104541 2.768242 1.092850 2.153047 3.496168 16 17 18 19 20 16 C 0.000000 17 C 1.387597 0.000000 18 C 2.433723 1.397517 0.000000 19 C 2.785556 2.384747 1.380350 0.000000 20 C 2.398492 2.733354 2.383044 1.367227 0.000000 21 C 3.549643 4.684249 4.985932 4.267689 2.996752 22 C 4.496921 5.667376 6.087981 5.481769 4.292311 23 C 6.442002 7.632500 8.230898 7.787115 6.664655 24 C 6.549934 7.633639 8.000867 7.390920 6.307149 25 C 7.855338 8.849714 9.096511 8.426887 7.420351 26 C 8.980845 10.012387 10.352371 9.750040 8.733868 27 C 10.206008 11.174510 11.423443 10.778163 9.818194 28 C 10.441028 11.307308 11.385756 10.649730 9.771881 29 C 9.497000 10.298174 10.262165 9.457376 8.622457 30 C 8.170750 9.029317 9.061785 8.274705 7.371749 31 C 11.800757 12.619011 12.636046 11.881113 11.055396 32 H 5.016308 5.264466 5.522929 5.421670 5.116532 33 H 4.316965 5.465613 6.372819 6.252925 5.257064 34 H 1.083454 2.129554 3.399391 3.867489 3.399402 35 H 3.399837 2.143821 1.089489 2.175452 3.386785 36 H 3.947633 4.862908 4.853651 3.900477 2.688382 37 H 7.299012 8.494725 9.171955 8.799300 7.692927 38 H 9.027996 10.128756 10.606564 10.090348 9.030884 39 H 11.089512 12.082818 12.392079 11.788000 10.816192 40 H 9.910446 10.613072 10.436614 9.569975 8.826742 41 H 7.501507 8.290812 8.209623 7.351244 6.488425 42 H 4.062392 5.020799 5.108220 4.182289 2.927276 43 H 4.460353 5.698243 6.167094 5.494133 4.181885 21 22 23 24 25 21 C 0.000000 22 C 1.383576 0.000000 23 C 3.796677 2.428611 0.000000 24 C 3.532174 2.226024 1.401870 0.000000 25 C 4.809612 3.607110 2.553549 1.471628 0.000000 26 C 6.028077 4.733209 3.021262 2.509020 1.401782 27 C 7.226263 5.990438 4.406053 3.778400 2.422245 28 C 7.420779 6.334945 5.219218 4.267507 2.796099 29 C 6.475643 5.550529 4.970614 3.758424 2.422563 30 C 5.109611 4.166011 3.794772 2.479458 1.402394 31 C 8.800610 7.749051 6.623864 5.697436 4.226049 32 H 6.612298 7.821148 9.863665 10.023623 11.367981 33 H 4.658719 5.282526 6.619758 7.223325 8.668084 34 H 3.877785 4.601687 6.250760 6.588635 7.958589 35 H 6.017444 7.076815 9.166626 8.903169 9.936324 36 H 1.085052 2.090040 4.463453 3.872182 4.928717 37 H 4.843121 3.491478 1.081514 2.237164 2.941851 38 H 6.211543 4.849101 2.716671 2.747594 2.167326 39 H 8.161621 6.879790 5.060637 4.654817 3.405931 40 H 6.956340 6.191893 5.915925 4.626530 3.406704 41 H 4.478846 3.775953 4.068176 2.668926 2.149259 42 H 2.699497 3.896198 6.104485 5.912491 7.106170 43 H 2.769361 3.485617 5.214710 5.386125 6.699575 26 27 28 29 30 26 C 0.000000 27 C 1.386040 0.000000 28 C 2.411129 1.401740 0.000000 29 C 2.792024 2.429251 1.402270 0.000000 30 C 2.417788 2.791338 2.410607 1.385294 0.000000 31 C 3.717621 2.451146 1.429951 2.453107 3.718083 32 H 12.501601 13.752466 13.975945 12.977783 11.648917 33 H 9.515527 10.867363 11.430293 10.742761 9.374399 34 H 8.969445 10.250072 10.625527 9.794797 8.448540 35 H 11.189058 12.213451 12.120936 10.979739 9.834864 36 H 6.255991 7.327657 7.316753 6.224070 4.925311 37 H 2.888912 4.222187 5.270224 5.307164 4.317314 38 H 1.084670 2.129727 3.386491 3.876563 3.408653 39 H 2.148018 1.084432 2.158453 3.411248 3.875756 40 H 3.876606 3.411182 2.158849 1.084596 2.147988 41 H 3.396728 3.875418 3.397024 2.146484 1.084144 42 H 8.304759 9.455401 9.570194 8.555400 7.269555 43 H 7.702586 8.953535 9.317803 8.513313 7.189431 31 32 33 34 35 31 C 0.000000 32 H 15.335900 0.000000 33 H 12.848770 4.164609 0.000000 34 H 12.012231 5.225851 3.857570 0.000000 35 H 13.327251 6.174870 7.358816 4.266353 0.000000 36 H 8.633886 6.801938 5.439782 4.512721 5.831502 37 H 6.602215 10.702494 7.229459 6.998731 10.091983 38 H 4.578961 12.498254 9.240828 8.887403 11.473257 39 H 2.672980 14.634983 11.581755 11.065543 13.184018 40 H 2.675663 13.322972 11.374745 10.308797 11.094711 41 H 4.596650 10.905041 8.950506 7.893583 8.968401 42 H 10.893180 4.585767 3.833464 4.529862 6.146217 43 H 10.692130 5.131853 2.764077 4.512944 7.250302 36 37 38 39 40 36 H 0.000000 37 H 5.541947 0.000000 38 H 6.611446 2.219128 0.000000 39 H 8.328740 4.665217 2.452088 0.000000 40 H 6.547357 6.332040 4.961108 4.305946 0.000000 41 H 4.116328 4.800405 4.302545 4.959846 2.479449 42 H 2.679774 7.079479 8.473020 10.385447 8.896374 43 H 3.316502 6.045338 7.658751 9.771914 9.048909 41 42 43 41 H 0.000000 42 H 6.535894 0.000000 43 H 6.683529 1.782285 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3151018 0.0583373 0.0551840 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.3465936616 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-76523.chk" B after Tr= 0.001422 -0.001046 0.000691 Rot= 1.000000 0.000020 -0.000015 -0.000062 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37276875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 53. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 2625 2493. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 53. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2770 92. Error on total polarization charges = 0.00858 SCF Done: E(RAPF) = -1753.54146602 A.U. after 8 cycles NFock= 8 Conv=0.72D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000018491 0.000040081 0.000036182 2 9 -0.000011316 -0.000018774 -0.000032896 3 9 -0.000019555 -0.000010481 -0.000019437 4 8 0.000020090 0.000080251 -0.000014930 5 1 -0.000011688 0.000003428 -0.000012297 6 7 0.000021855 0.000036882 -0.000038206 7 7 0.000007555 -0.000040071 -0.000011890 8 7 0.000019740 -0.000021311 -0.000015868 9 7 -0.000000983 0.000006878 0.000005388 10 7 -0.000025829 -0.000005528 -0.000010226 11 6 -0.000008886 0.000023654 -0.000057437 12 6 -0.000031613 0.000020599 0.000086450 13 6 -0.000037231 -0.000012766 0.000025352 14 6 -0.000029728 -0.000076334 0.000047745 15 6 0.000017221 0.000017237 0.000005062 16 6 0.000010481 0.000003866 0.000001066 17 6 0.000002348 0.000050827 0.000031745 18 6 0.000005717 -0.000058079 -0.000004741 19 6 -0.000021081 0.000048938 -0.000006070 20 6 0.000041896 -0.000029956 0.000025344 21 6 0.000012112 -0.000007037 -0.000053377 22 6 -0.000001634 -0.000047283 0.000010176 23 6 0.000028781 -0.000008476 -0.000038422 24 6 -0.000029132 0.000018145 0.000039604 25 6 0.000002398 0.000022211 -0.000010158 26 6 0.000006472 0.000002456 -0.000031346 27 6 -0.000008557 0.000032225 0.000017455 28 6 -0.000015656 -0.000025359 -0.000030583 29 6 -0.000011140 0.000002907 0.000031366 30 6 0.000024757 -0.000048156 -0.000024656 31 6 0.000052188 0.000018106 0.000038927 32 1 0.000003518 0.000001820 -0.000013547 33 1 -0.000003376 -0.000004198 0.000008935 34 1 -0.000013647 -0.000007851 0.000008573 35 1 -0.000008960 0.000000311 0.000001333 36 1 0.000003268 0.000005017 0.000010105 37 1 0.000006521 -0.000012506 -0.000001683 38 1 -0.000002147 -0.000005235 -0.000001677 39 1 0.000000365 -0.000000088 0.000002544 40 1 0.000000746 -0.000001848 0.000001950 41 1 0.000000977 0.000005458 -0.000004482 42 1 0.000006844 0.000005209 -0.000004388 43 1 0.000014801 -0.000005168 0.000003017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086450 RMS 0.000025548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000082009 RMS 0.000015529 Search for a local minimum. Step number 10 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 DE= -3.62D-07 DEPred=-4.18D-07 R= 8.65D-01 Trust test= 8.65D-01 RLast= 5.80D-03 DXMaxT set to 1.26D-01 ITU= 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00243 0.00367 0.00891 0.01135 0.01179 Eigenvalues --- 0.01312 0.01466 0.01555 0.01694 0.01721 Eigenvalues --- 0.01785 0.01830 0.01951 0.02020 0.02040 Eigenvalues --- 0.02062 0.02068 0.02116 0.02128 0.02136 Eigenvalues --- 0.02142 0.02171 0.02172 0.02190 0.02202 Eigenvalues --- 0.02206 0.02253 0.02284 0.02306 0.02338 Eigenvalues --- 0.02401 0.02457 0.02505 0.02514 0.03387 Eigenvalues --- 0.04403 0.05476 0.06499 0.06941 0.07498 Eigenvalues --- 0.07984 0.08361 0.09435 0.12323 0.12985 Eigenvalues --- 0.15805 0.15864 0.15990 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16007 0.16019 0.16056 Eigenvalues --- 0.16333 0.17540 0.20051 0.22033 0.22258 Eigenvalues --- 0.22920 0.23105 0.23531 0.23623 0.23713 Eigenvalues --- 0.23869 0.24024 0.24706 0.24883 0.24943 Eigenvalues --- 0.24998 0.25118 0.25291 0.25585 0.25845 Eigenvalues --- 0.27494 0.27858 0.29534 0.32461 0.33958 Eigenvalues --- 0.34280 0.34454 0.34949 0.35098 0.35300 Eigenvalues --- 0.35351 0.35368 0.35442 0.35514 0.35641 Eigenvalues --- 0.35794 0.35848 0.36024 0.36096 0.37628 Eigenvalues --- 0.39815 0.41038 0.41586 0.42345 0.42620 Eigenvalues --- 0.43561 0.44080 0.44476 0.45366 0.46022 Eigenvalues --- 0.46466 0.46611 0.46656 0.47016 0.48205 Eigenvalues --- 0.48858 0.49770 0.51476 0.51989 0.52799 Eigenvalues --- 0.53585 0.54000 0.54273 0.55879 0.56829 Eigenvalues --- 0.59780 0.66166 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 RFO step: Lambda=-3.91086940D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.44017 -0.09931 -0.22838 -0.11714 0.00031 RFO-DIIS coefs: 0.00749 -0.00314 Iteration 1 RMS(Cart)= 0.00181773 RMS(Int)= 0.00000110 Iteration 2 RMS(Cart)= 0.00000182 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35204 -0.00004 0.00012 -0.00020 -0.00008 3.35196 R2 3.19155 -0.00003 0.00001 -0.00016 -0.00014 3.19140 R3 2.54387 0.00004 -0.00008 0.00012 0.00004 2.54391 R4 2.58855 -0.00003 -0.00006 0.00007 0.00001 2.58856 R5 1.82716 0.00001 -0.00011 0.00005 -0.00007 1.82709 R6 2.66298 -0.00008 0.00037 -0.00034 0.00003 2.66301 R7 2.56908 -0.00001 0.00006 -0.00003 0.00003 2.56910 R8 2.49466 0.00008 -0.00008 0.00016 0.00008 2.49474 R9 2.55548 0.00003 -0.00001 0.00005 0.00004 2.55552 R10 2.49583 0.00001 -0.00003 0.00003 -0.00000 2.49583 R11 2.54670 -0.00005 0.00005 -0.00011 -0.00007 2.54663 R12 2.72375 0.00003 -0.00004 0.00011 0.00007 2.72382 R13 2.53415 0.00001 -0.00006 0.00007 0.00002 2.53416 R14 2.53323 0.00000 0.00007 -0.00006 0.00001 2.53324 R15 2.19714 -0.00000 0.00002 -0.00001 0.00001 2.19715 R16 2.04407 0.00001 -0.00004 0.00005 0.00001 2.04408 R17 2.04137 0.00001 -0.00004 0.00003 -0.00000 2.04137 R18 2.92783 0.00001 -0.00009 0.00007 -0.00002 2.92782 R19 2.05593 0.00001 -0.00002 0.00002 -0.00001 2.05592 R20 2.06519 0.00001 -0.00005 0.00005 -0.00000 2.06519 R21 2.96117 -0.00001 -0.00014 -0.00007 -0.00021 2.96096 R22 2.79210 -0.00002 0.00004 -0.00007 -0.00002 2.79208 R23 2.64305 -0.00000 -0.00002 0.00001 -0.00001 2.64304 R24 2.63810 -0.00001 0.00015 -0.00010 0.00005 2.63816 R25 2.62218 -0.00000 0.00001 -0.00002 -0.00001 2.62217 R26 2.04743 0.00001 0.00000 0.00002 0.00002 2.04745 R27 2.64093 -0.00004 0.00014 -0.00016 -0.00002 2.64091 R28 2.60848 0.00002 -0.00005 0.00013 0.00008 2.60856 R29 2.05884 0.00000 -0.00002 0.00002 0.00001 2.05884 R30 2.58368 0.00004 -0.00011 0.00014 0.00003 2.58372 R31 2.61458 0.00003 -0.00002 0.00001 -0.00001 2.61457 R32 2.05045 0.00001 -0.00001 0.00003 0.00002 2.05047 R33 2.64915 0.00002 -0.00005 0.00012 0.00006 2.64921 R34 2.04377 0.00001 -0.00002 0.00003 0.00001 2.04377 R35 2.78097 -0.00002 0.00006 -0.00009 -0.00003 2.78095 R36 2.64898 -0.00001 0.00003 -0.00004 -0.00001 2.64898 R37 2.65014 -0.00003 0.00005 -0.00009 -0.00004 2.65011 R38 2.61924 0.00003 -0.00002 0.00006 0.00005 2.61928 R39 2.04973 0.00000 -0.00005 0.00003 -0.00002 2.04971 R40 2.64891 -0.00002 0.00003 -0.00006 -0.00003 2.64888 R41 2.04928 0.00000 -0.00002 0.00001 -0.00001 2.04927 R42 2.64991 -0.00001 0.00003 -0.00003 -0.00000 2.64990 R43 2.70222 0.00002 -0.00007 0.00008 0.00001 2.70222 R44 2.61783 0.00003 -0.00005 0.00008 0.00003 2.61786 R45 2.04959 -0.00000 -0.00002 0.00000 -0.00002 2.04957 R46 2.04873 0.00001 -0.00002 0.00003 0.00000 2.04874 A1 1.55399 0.00002 -0.00004 0.00006 0.00002 1.55401 A2 1.90390 -0.00001 0.00005 -0.00005 -0.00000 1.90390 A3 1.78731 0.00003 -0.00013 0.00018 0.00005 1.78736 A4 1.78515 0.00005 -0.00013 0.00023 0.00010 1.78525 A5 1.91534 -0.00001 0.00004 -0.00008 -0.00004 1.91530 A6 2.11156 0.00003 -0.00011 0.00018 0.00007 2.11164 A7 2.25575 -0.00002 0.00006 -0.00010 -0.00004 2.25572 A8 1.95868 0.00000 0.00003 -0.00001 0.00002 1.95870 A9 2.01121 -0.00005 0.00016 -0.00027 -0.00011 2.01110 A10 2.15106 0.00002 -0.00008 0.00011 0.00003 2.15109 A11 2.12090 0.00003 -0.00008 0.00016 0.00008 2.12097 A12 1.92576 -0.00001 0.00005 -0.00006 -0.00000 1.92576 A13 2.21569 0.00001 0.00003 0.00004 0.00008 2.21576 A14 2.14174 -0.00000 -0.00009 0.00001 -0.00008 2.14166 A15 1.96066 0.00001 -0.00005 0.00005 -0.00000 1.96065 A16 1.87788 -0.00001 0.00004 -0.00011 -0.00007 1.87781 A17 1.90833 -0.00001 0.00008 -0.00005 0.00003 1.90835 A18 1.92037 0.00000 0.00010 -0.00002 0.00008 1.92045 A19 1.88321 0.00001 -0.00006 0.00011 0.00004 1.88325 A20 1.91328 -0.00000 -0.00010 0.00002 -0.00007 1.91321 A21 1.83646 0.00000 -0.00009 0.00007 -0.00002 1.83644 A22 1.95193 -0.00002 0.00016 -0.00017 -0.00001 1.95192 A23 1.95686 0.00002 -0.00031 0.00021 -0.00011 1.95675 A24 1.93233 0.00000 0.00023 -0.00007 0.00016 1.93248 A25 1.93947 -0.00000 0.00007 -0.00001 0.00006 1.93953 A26 1.84892 0.00000 -0.00005 -0.00003 -0.00008 1.84884 A27 2.09267 -0.00004 0.00019 -0.00013 0.00006 2.09273 A28 2.12546 0.00004 -0.00008 0.00015 0.00007 2.12553 A29 2.06366 0.00000 -0.00011 -0.00000 -0.00011 2.06355 A30 2.07799 0.00001 0.00013 -0.00008 0.00006 2.07804 A31 2.13489 -0.00000 0.00003 0.00004 0.00007 2.13496 A32 2.06859 -0.00000 -0.00016 0.00004 -0.00012 2.06847 A33 2.06562 -0.00000 -0.00004 0.00001 -0.00003 2.06559 A34 2.09007 -0.00000 0.00011 -0.00005 0.00006 2.09013 A35 2.12605 0.00000 -0.00008 0.00005 -0.00003 2.12602 A36 2.06458 0.00001 -0.00008 0.00017 0.00010 2.06467 A37 2.06930 -0.00001 -0.00001 -0.00009 -0.00011 2.06919 A38 2.14759 -0.00000 0.00009 -0.00008 0.00000 2.14759 A39 2.09960 -0.00002 0.00014 -0.00032 -0.00019 2.09941 A40 2.05639 0.00001 0.00001 -0.00008 -0.00008 2.05631 A41 2.09595 -0.00000 0.00002 -0.00009 -0.00007 2.09588 A42 2.13009 -0.00000 -0.00003 0.00019 0.00016 2.13024 A43 2.23111 0.00003 0.00002 0.00002 0.00004 2.23115 A44 2.04208 -0.00001 -0.00002 0.00001 -0.00002 2.04207 A45 2.00997 -0.00002 0.00001 -0.00003 -0.00003 2.00995 A46 1.96598 -0.00000 -0.00001 0.00001 -0.00001 1.96598 A47 2.19046 0.00002 0.00001 0.00000 0.00001 2.19047 A48 2.12548 -0.00001 0.00001 -0.00000 0.00000 2.12549 A49 1.94825 0.00000 0.00005 -0.00001 0.00005 1.94830 A50 2.09956 -0.00001 -0.00003 -0.00005 -0.00008 2.09948 A51 2.23533 0.00001 -0.00002 0.00005 0.00003 2.23536 A52 1.99781 -0.00001 -0.00003 -0.00005 -0.00008 1.99773 A53 2.09681 -0.00001 0.00002 -0.00001 0.00001 2.09683 A54 2.18851 0.00002 0.00001 0.00006 0.00007 2.18858 A55 2.12307 0.00000 -0.00001 0.00002 0.00001 2.12308 A56 2.08088 -0.00000 0.00001 -0.00002 -0.00001 2.08087 A57 2.07923 0.00000 -0.00000 0.00001 0.00000 2.07923 A58 2.10580 -0.00000 0.00000 -0.00001 -0.00001 2.10579 A59 2.10786 0.00000 0.00004 -0.00001 0.00004 2.10790 A60 2.06950 0.00000 -0.00005 0.00002 -0.00003 2.06947 A61 2.08985 0.00000 -0.00003 0.00002 -0.00001 2.08985 A62 2.09971 0.00000 -0.00002 0.00001 -0.00001 2.09970 A63 2.09362 -0.00000 0.00004 -0.00003 0.00001 2.09363 A64 2.09569 -0.00001 0.00004 -0.00003 0.00001 2.09570 A65 2.09269 0.00000 -0.00003 0.00002 -0.00001 2.09268 A66 2.09481 0.00000 -0.00001 0.00000 -0.00001 2.09480 A67 2.08937 0.00000 -0.00003 0.00001 -0.00002 2.08935 A68 2.09327 -0.00000 0.00004 -0.00002 0.00002 2.09328 A69 2.10055 0.00000 -0.00001 0.00001 0.00000 2.10055 A70 2.10642 0.00000 0.00002 -0.00000 0.00001 2.10644 A71 2.07808 0.00000 0.00001 0.00001 0.00002 2.07810 A72 2.09868 -0.00000 -0.00003 -0.00001 -0.00003 2.09865 A73 3.14120 -0.00000 -0.00026 0.00020 -0.00007 3.14113 A74 3.14219 -0.00005 0.00037 -0.00192 -0.00155 3.14064 D1 -0.00608 -0.00000 -0.00006 0.00011 0.00005 -0.00603 D2 3.08229 0.00000 -0.00001 0.00022 0.00022 3.08250 D3 -0.00003 0.00001 0.00001 0.00001 0.00002 -0.00001 D4 3.13255 0.00000 0.00009 0.00006 0.00015 3.13271 D5 -2.88802 0.00001 0.00206 -0.00029 0.00177 -2.88626 D6 -0.78908 0.00000 0.00237 -0.00043 0.00194 -0.78714 D7 1.28482 0.00000 0.00220 -0.00044 0.00176 1.28659 D8 0.00236 0.00001 -0.00005 -0.00007 -0.00012 0.00224 D9 3.13682 -0.00000 0.00006 -0.00003 0.00002 3.13685 D10 -0.00461 -0.00001 0.00003 -0.00004 -0.00001 -0.00462 D11 3.13791 -0.00000 0.00013 -0.00003 0.00010 3.13801 D12 -0.00369 0.00000 -0.00002 -0.00016 -0.00018 -0.00387 D13 -3.11346 0.00000 0.00008 -0.00010 -0.00001 -3.11347 D14 0.00080 -0.00001 0.00004 0.00014 0.00019 0.00099 D15 -3.13379 0.00000 -0.00006 0.00011 0.00005 -3.13374 D16 0.00552 0.00000 -0.00000 0.00013 0.00012 0.00564 D17 -3.13695 -0.00000 -0.00010 0.00012 0.00002 -3.13694 D18 3.11188 0.00000 -0.00013 0.00007 -0.00006 3.11182 D19 -0.03059 -0.00000 -0.00023 0.00006 -0.00016 -0.03076 D20 1.78427 -0.00000 -0.00009 -0.00016 -0.00025 1.78402 D21 -0.33192 -0.00001 -0.00020 -0.00009 -0.00029 -0.33221 D22 -2.40870 0.00000 -0.00015 -0.00003 -0.00018 -2.40888 D23 -1.31864 -0.00000 0.00004 -0.00009 -0.00005 -1.31868 D24 2.84836 -0.00000 -0.00007 -0.00002 -0.00009 2.84826 D25 0.77157 0.00001 -0.00002 0.00004 0.00002 0.77159 D26 0.01073 -0.00000 0.00009 -0.00020 -0.00011 0.01062 D27 -3.07989 -0.00000 0.00004 -0.00031 -0.00027 -3.08016 D28 -0.01097 0.00001 -0.00008 0.00021 0.00013 -0.01084 D29 3.14152 0.00000 -0.00010 0.00011 0.00000 3.14153 D30 1.13842 -0.00001 0.00040 0.00009 0.00049 1.13891 D31 -0.97342 0.00001 0.00014 0.00029 0.00043 -0.97299 D32 -3.02307 0.00001 0.00001 0.00037 0.00038 -3.02268 D33 -3.05311 -0.00002 0.00048 -0.00003 0.00045 -3.05266 D34 1.11824 0.00001 0.00022 0.00017 0.00039 1.11863 D35 -0.93141 0.00001 0.00009 0.00025 0.00034 -0.93106 D36 -0.96635 -0.00001 0.00038 0.00005 0.00043 -0.96591 D37 -3.07818 0.00001 0.00012 0.00025 0.00037 -3.07781 D38 1.15536 0.00001 -0.00001 0.00034 0.00032 1.15568 D39 -0.04737 0.00001 -0.00023 0.00058 0.00035 -0.04701 D40 -3.13126 0.00001 -0.00025 0.00032 0.00007 -3.13119 D41 1.99460 0.00000 -0.00009 0.00052 0.00042 1.99502 D42 -1.08930 0.00000 -0.00011 0.00025 0.00014 -1.08915 D43 -2.18418 0.00000 0.00009 0.00045 0.00054 -2.18364 D44 1.01511 -0.00000 0.00008 0.00018 0.00026 1.01538 D45 0.10918 0.00000 -0.00047 -0.00034 -0.00081 0.10837 D46 -3.02457 0.00001 -0.00044 -0.00023 -0.00067 -3.02524 D47 -1.94057 -0.00001 -0.00020 -0.00056 -0.00076 -1.94133 D48 1.20887 -0.00001 -0.00017 -0.00044 -0.00062 1.20825 D49 2.24285 -0.00001 -0.00049 -0.00045 -0.00094 2.24191 D50 -0.89090 -0.00001 -0.00046 -0.00033 -0.00080 -0.89169 D51 -3.10872 -0.00000 -0.00023 -0.00005 -0.00028 -3.10900 D52 -0.03107 0.00000 -0.00017 0.00010 -0.00006 -0.03113 D53 -0.02280 0.00000 -0.00021 0.00021 -0.00000 -0.02280 D54 3.05485 0.00001 -0.00015 0.00036 0.00021 3.05506 D55 0.05828 0.00000 0.00058 -0.00026 0.00032 0.05860 D56 -3.12515 0.00000 0.00040 0.00016 0.00056 -3.12459 D57 -3.02654 0.00000 0.00055 -0.00051 0.00004 -3.02650 D58 0.07322 0.00000 0.00037 -0.00009 0.00028 0.07350 D59 3.14132 -0.00001 0.00016 -0.00039 -0.00023 3.14109 D60 -0.05830 -0.00000 -0.00014 -0.00008 -0.00021 -0.05851 D61 0.06122 -0.00001 0.00009 -0.00053 -0.00044 0.06078 D62 -3.13840 -0.00001 -0.00020 -0.00022 -0.00042 -3.13882 D63 -3.11039 0.00001 0.00003 0.00016 0.00019 -3.11020 D64 0.09225 0.00001 0.00010 0.00022 0.00033 0.09258 D65 0.09003 0.00000 0.00033 -0.00016 0.00017 0.09020 D66 -2.99052 0.00000 0.00041 -0.00009 0.00031 -2.99020 D67 -0.03954 0.00000 -0.00018 0.00027 0.00010 -0.03945 D68 3.03808 0.00000 -0.00026 0.00020 -0.00006 3.03802 D69 3.05714 -0.00000 -0.00036 0.00028 -0.00008 3.05706 D70 -0.04169 -0.00001 -0.00018 -0.00015 -0.00033 -0.04202 D71 0.07791 -0.00000 -0.00004 -0.00004 -0.00009 0.07782 D72 -3.12148 0.00000 0.00002 0.00008 0.00010 -3.12138 D73 -3.07140 -0.00000 -0.00007 -0.00016 -0.00023 -3.07163 D74 0.01240 0.00000 -0.00001 -0.00003 -0.00005 0.01235 D75 0.00623 -0.00001 0.00003 -0.00012 -0.00009 0.00614 D76 3.13626 -0.00000 0.00006 -0.00002 0.00004 3.13630 D77 -3.12549 -0.00000 -0.00005 -0.00018 -0.00023 -3.12572 D78 0.00454 -0.00000 -0.00003 -0.00007 -0.00010 0.00444 D79 -3.06245 -0.00001 -0.00133 -0.00039 -0.00172 -3.06417 D80 0.07871 -0.00001 -0.00131 -0.00039 -0.00170 0.07701 D81 0.09131 -0.00001 -0.00136 -0.00050 -0.00185 0.08946 D82 -3.05071 -0.00001 -0.00133 -0.00050 -0.00184 -3.05255 D83 -3.13878 -0.00000 -0.00000 -0.00002 -0.00002 -3.13881 D84 0.00961 -0.00000 -0.00011 -0.00006 -0.00017 0.00944 D85 0.00324 -0.00000 -0.00003 -0.00001 -0.00004 0.00320 D86 -3.13155 -0.00000 -0.00014 -0.00005 -0.00019 -3.13174 D87 3.13911 0.00000 0.00001 0.00001 0.00002 3.13912 D88 -0.00128 0.00000 0.00001 0.00002 0.00003 -0.00126 D89 -0.00291 0.00000 0.00003 0.00000 0.00003 -0.00287 D90 3.13989 0.00000 0.00004 0.00001 0.00005 3.13993 D91 -0.00121 -0.00000 0.00002 -0.00002 0.00000 -0.00121 D92 -3.14052 0.00000 -0.00003 0.00001 -0.00002 -3.14054 D93 3.13372 0.00000 0.00012 0.00002 0.00014 3.13387 D94 -0.00559 0.00000 0.00007 0.00005 0.00012 -0.00546 D95 -0.00119 0.00000 -0.00001 0.00006 0.00005 -0.00114 D96 3.14134 0.00000 -0.00004 0.00010 0.00006 3.14140 D97 3.13813 0.00000 0.00004 0.00003 0.00007 3.13821 D98 -0.00253 0.00000 0.00001 0.00008 0.00009 -0.00244 D99 0.00151 -0.00000 0.00001 -0.00007 -0.00006 0.00145 D100 -3.14094 -0.00000 0.00001 -0.00002 -0.00001 -3.14094 D101 -3.14101 -0.00000 0.00004 -0.00011 -0.00007 -3.14109 D102 -0.00028 -0.00000 0.00005 -0.00006 -0.00002 -0.00030 D103 0.00055 0.00000 -0.00002 0.00004 0.00002 0.00057 D104 3.14093 0.00000 -0.00003 0.00003 0.00000 3.14093 D105 -3.14018 -0.00000 -0.00003 -0.00001 -0.00004 -3.14022 D106 0.00020 -0.00000 -0.00003 -0.00002 -0.00005 0.00015 Item Value Threshold Converged? Maximum Force 0.000082 0.000002 NO RMS Force 0.000016 0.000001 NO Maximum Displacement 0.009947 0.000006 NO RMS Displacement 0.001818 0.000004 NO Predicted change in Energy=-1.886466D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.182198 5.349470 7.721241 2 9 0 -0.341922 7.430045 1.446671 3 9 0 2.950709 10.165964 4.810543 4 8 0 2.712862 5.928042 5.037516 5 1 0 1.764856 5.744058 4.990161 6 7 0 5.181075 6.075156 1.634418 7 7 0 4.921640 8.140186 2.524099 8 7 0 4.749434 7.188990 3.469796 9 7 0 1.877017 7.721541 8.748983 10 7 0 -0.091655 9.155742 15.953451 11 6 0 5.178051 7.421552 1.446064 12 6 0 4.903527 5.968032 2.920622 13 6 0 4.409825 7.542934 4.825148 14 6 0 2.907799 7.320419 5.133108 15 6 0 2.011047 8.105648 4.116079 16 6 0 1.195199 7.406054 3.221009 17 6 0 0.437783 8.117873 2.301745 18 6 0 0.414784 9.515148 2.290676 19 6 0 1.254022 10.190276 3.154020 20 6 0 2.048166 9.498277 4.025702 21 6 0 2.555548 7.840845 6.470306 22 6 0 2.196808 7.118665 7.594595 23 6 0 1.750165 5.497837 9.347106 24 6 0 1.634316 6.841318 9.730475 25 6 0 1.266919 7.315657 11.074226 26 6 0 1.095877 6.428529 12.146014 27 6 0 0.746424 6.897488 13.402650 28 6 0 0.563317 8.272301 13.605619 29 6 0 0.734641 9.168768 12.541029 30 6 0 1.083588 8.689300 11.289058 31 6 0 0.202545 8.759881 14.900565 32 1 0 5.376096 7.887077 0.489978 33 1 0 4.805871 5.055287 3.490090 34 1 0 1.175651 6.323558 3.179635 35 1 0 -0.303592 10.019092 1.644943 36 1 0 2.569061 8.918173 6.598907 37 1 0 1.590887 4.615514 9.951937 38 1 0 1.239888 5.361865 12.011944 39 1 0 0.616515 6.206232 14.228039 40 1 0 0.592985 10.232136 12.700742 41 1 0 1.217662 9.374611 10.459755 42 1 0 4.667955 8.590396 4.965947 43 1 0 4.989456 6.926059 5.516388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.076030 0.000000 3 F 5.679910 5.444475 0.000000 4 O 2.796199 4.947917 4.250655 0.000000 5 H 2.790819 4.453918 4.581676 0.966855 0.000000 6 N 6.824169 5.689857 5.638884 4.206518 4.800124 7 N 6.504069 5.419432 3.635405 4.011177 4.667780 8 N 5.296160 5.483890 3.727651 2.862754 3.647882 9 N 2.603097 7.637566 4.758080 4.205979 4.248736 10 N 9.350262 14.611205 11.594867 11.723523 11.630991 11 C 7.255791 5.519980 4.879812 4.605025 5.198510 12 C 5.552854 5.641343 5.000793 3.046614 3.766220 13 C 4.261567 5.831462 3.001586 2.352160 3.202974 14 C 3.333101 4.915539 2.864090 1.409203 1.952349 15 C 4.541255 3.621967 2.368575 2.466487 2.530165 16 C 5.045373 2.347678 3.636693 2.790612 2.493319 17 C 6.330717 1.346179 4.099212 4.178012 3.824095 18 C 7.068780 2.373311 3.633759 5.068887 4.830220 19 C 6.719703 3.616760 2.371372 4.882868 4.837480 20 C 5.557658 4.079400 1.369805 3.769902 3.886464 21 C 2.812681 5.813863 2.883946 2.395088 2.685617 22 C 1.773782 6.658759 4.195873 2.867498 2.976441 23 C 1.688818 8.398043 6.619148 4.436714 4.363922 24 C 2.561797 8.536599 6.082096 4.901142 4.867401 25 C 3.993262 9.761725 7.084711 6.360668 6.303468 26 C 4.682209 10.841874 8.439073 7.307248 7.219575 27 C 6.061041 12.017219 9.453365 8.647669 8.552051 28 C 6.766804 12.221656 9.308006 9.139392 9.058798 29 C 6.317659 11.281264 8.103442 8.409421 8.354973 30 C 5.009064 10.024489 6.902017 7.025728 6.986750 31 C 8.191009 13.530416 10.551683 10.564125 10.476264 32 H 8.302505 5.815486 5.453723 5.622342 6.155098 33 H 4.987268 6.026177 5.595019 2.745345 3.460115 34 H 4.752701 2.555486 4.535942 2.443598 1.990223 35 H 8.056420 2.596911 4.542364 6.111074 5.809034 36 H 3.760976 6.101957 2.213794 3.376315 3.648262 37 H 2.421642 9.164981 7.687038 5.208944 5.091473 38 H 4.392976 10.881382 8.824197 7.150724 7.051744 39 H 6.747135 12.875546 10.479369 9.430683 9.320444 40 H 7.152724 11.635286 8.235198 9.041246 8.998287 41 H 4.963018 9.351434 5.961820 6.596600 6.587624 42 H 4.926888 6.231419 2.335701 3.303882 4.065735 43 H 3.902269 6.726083 3.892517 2.531450 3.474491 6 7 8 9 10 6 N 0.000000 7 N 2.263446 0.000000 8 N 2.189875 1.352321 0.000000 9 N 8.015261 6.942202 6.033589 0.000000 10 N 15.566836 14.370525 13.533140 7.605062 0.000000 11 C 1.359511 1.320735 2.081656 8.019940 15.531951 12 C 1.320162 2.208124 1.347619 6.797378 14.316703 13 C 3.595825 2.431767 1.441384 4.673703 12.112126 14 C 4.354227 3.396248 2.485055 3.781264 11.377388 15 C 4.508949 3.317702 2.959173 4.650731 12.068447 16 C 4.491745 3.861476 3.569538 5.578790 12.916364 17 C 5.207383 4.489423 4.562620 6.617806 13.701334 18 C 5.914537 4.717707 5.058707 6.860384 13.676880 19 C 5.887712 4.248658 4.617936 6.147063 12.911488 20 C 5.220260 3.515121 3.597038 5.049303 12.123009 21 C 5.779002 4.610916 3.773739 2.380547 9.933110 22 C 6.746737 5.846208 4.851269 1.341022 8.902653 23 C 8.461087 7.974565 6.811636 2.306232 7.772796 24 C 8.872014 8.026544 7.001495 1.340531 6.860100 25 C 10.294146 9.334962 8.364885 2.437974 5.388736 26 C 11.283056 10.495117 9.444762 3.717779 4.831615 27 C 12.602922 11.718345 10.713106 4.859416 3.508372 28 C 13.017711 11.908507 11.019621 5.061231 2.592638 29 C 12.177658 10.905403 10.115599 4.216527 3.511063 30 C 10.809034 9.584189 8.765284 2.831619 4.832735 31 C 14.421656 13.260120 12.401789 6.459409 1.162682 32 H 2.151938 2.099581 3.123995 8.971182 16.450678 33 H 2.150448 3.234678 2.134546 6.583544 14.004816 34 H 4.300328 4.214534 3.688508 5.784800 13.145254 35 H 6.755466 5.621944 6.072284 7.778250 14.336097 36 H 6.288999 4.769062 4.187533 2.556107 9.728481 37 H 9.176117 8.870739 7.656197 3.343108 7.711212 38 H 11.123613 10.549576 9.414010 4.076876 5.630452 39 H 13.395957 12.619686 11.566616 5.822807 3.489722 40 H 12.680480 11.255113 10.571053 4.854711 3.493919 41 H 10.221625 8.844088 8.130798 2.468629 5.651806 42 H 4.205806 2.495930 2.051595 4.780753 11.987441 43 H 3.978749 3.229937 2.077325 4.557383 11.820384 11 12 13 14 15 11 C 0.000000 12 C 2.088638 0.000000 13 C 3.467436 2.520174 0.000000 14 C 4.331116 3.272152 1.549333 0.000000 15 C 4.198438 3.790114 2.563896 1.566875 0.000000 16 C 4.360480 3.988714 3.595249 2.568356 1.398638 17 C 4.866949 4.994767 4.740805 3.841033 2.401482 18 C 5.271169 5.755665 5.125770 4.371656 2.804788 19 C 5.097151 5.585759 4.445242 3.858477 2.417502 20 C 4.556698 4.672999 3.168582 2.590054 1.396052 21 C 5.682987 4.649806 2.496726 1.477505 2.430841 22 C 6.839882 5.522346 3.570334 2.570045 3.620596 23 C 8.824826 7.173875 5.630659 4.734945 5.850845 24 C 9.029185 7.604240 5.679608 4.794484 5.767312 25 C 10.392770 9.028968 6.998606 6.163553 7.042274 26 C 11.495180 9.990902 8.112905 7.297902 8.254097 27 C 12.762206 11.314518 9.349366 8.557788 9.449832 28 C 13.033585 11.760793 9.613755 8.842292 9.600785 29 C 12.078696 10.962506 8.699720 7.938280 8.587154 30 C 10.735751 9.593120 7.359357 6.564853 7.256201 31 C 14.407303 13.168625 10.986182 10.236877 10.954626 32 H 1.081681 3.132744 4.454864 5.288879 4.951761 33 H 3.148932 1.080247 2.850898 3.381274 4.184210 34 H 4.497784 3.753738 3.828115 2.794660 2.179600 35 H 6.069198 6.719564 6.201722 5.455562 3.889130 36 H 5.966447 5.261449 2.902743 2.194568 2.671331 37 H 9.648392 7.889378 6.542184 5.680835 6.812841 38 H 11.462515 9.820479 8.152030 7.344129 8.394504 39 H 13.625839 12.095160 10.226941 9.445060 10.382881 40 H 12.473572 11.507133 9.155602 8.432410 8.957080 41 H 10.037218 9.056981 6.730063 5.953943 6.517818 42 H 3.743791 3.334012 1.087948 2.176909 2.831328 43 H 4.104707 2.768248 1.092849 2.153072 3.496172 16 17 18 19 20 16 C 0.000000 17 C 1.387592 0.000000 18 C 2.433689 1.397508 0.000000 19 C 2.785649 2.384843 1.380391 0.000000 20 C 2.398432 2.733290 2.382967 1.367244 0.000000 21 C 3.549299 4.683864 4.985526 4.267499 2.996766 22 C 4.496005 5.666291 6.086895 5.481090 4.292044 23 C 6.440368 7.630469 8.228926 7.785850 6.664058 24 C 6.548655 7.631993 7.999201 7.389851 6.306753 25 C 7.854064 8.848019 9.094759 8.425750 7.419964 26 C 8.978927 10.009825 10.349820 9.748420 8.733251 27 C 10.204207 11.172050 11.420949 10.776573 9.817626 28 C 10.439817 11.305626 11.383965 10.648550 9.771520 29 C 9.496422 10.297351 10.261189 9.456699 8.622338 30 C 8.170225 9.028587 9.060916 8.274105 7.371648 31 C 11.799586 12.617360 12.634269 11.879939 11.055052 32 H 5.016953 5.265235 5.523381 5.421562 5.115899 33 H 4.316882 5.465510 6.372644 6.252735 5.256613 34 H 1.083463 2.129485 3.399325 3.867597 3.399404 35 H 3.399754 2.143749 1.089493 2.175495 3.386743 36 H 3.947682 4.862965 4.853672 3.900617 2.688723 37 H 7.297196 8.492444 9.169762 8.797904 7.692252 38 H 9.025587 10.125557 10.603470 10.088437 9.030131 39 H 11.087342 12.079851 12.389118 11.786132 10.815491 40 H 9.910334 10.612885 10.436249 9.569672 8.826801 41 H 7.501677 8.291003 8.209641 7.351217 6.488611 42 H 4.062943 5.021515 5.108982 4.183017 2.927730 43 H 4.460442 5.698428 6.167351 5.494485 4.182061 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 3.796618 2.428553 0.000000 24 C 3.532197 2.226050 1.401903 0.000000 25 C 4.809622 3.607123 2.553613 1.471614 0.000000 26 C 6.028178 4.733260 3.021285 2.509012 1.401778 27 C 7.226357 5.990496 4.406127 3.778410 2.422259 28 C 7.420770 6.334950 5.219309 4.267493 2.796100 29 C 6.475550 5.550501 4.970730 3.758411 2.422571 30 C 5.109492 4.165959 3.794856 2.479419 1.402376 31 C 8.800597 7.749056 6.623968 5.697428 4.226055 32 H 6.612258 7.821375 9.864308 10.024036 11.368296 33 H 4.658860 5.283152 6.621015 7.224339 8.669059 34 H 3.877472 4.600742 6.248967 6.587256 7.957208 35 H 6.016941 7.075509 9.164223 8.901099 9.934105 36 H 1.085061 2.090024 4.463395 3.872182 4.928703 37 H 4.843045 3.491413 1.081519 2.237215 2.941982 38 H 6.211766 4.849228 2.716657 2.747627 2.167336 39 H 8.161753 6.879857 5.060680 4.654819 3.405934 40 H 6.956167 6.191825 5.916039 4.626501 3.406698 41 H 4.478625 3.775866 4.068282 2.668900 2.149254 42 H 2.699479 3.896453 6.105078 5.912948 7.106552 43 H 2.769603 3.486391 5.216055 5.387269 6.700645 26 27 28 29 30 26 C 0.000000 27 C 1.386064 0.000000 28 C 2.411133 1.401726 0.000000 29 C 2.792031 2.429247 1.402269 0.000000 30 C 2.417769 2.791333 2.410607 1.385310 0.000000 31 C 3.717633 2.451134 1.429956 2.453105 3.718091 32 H 12.502432 13.753190 13.976097 12.977428 11.648575 33 H 9.517083 10.868839 11.431202 10.743144 9.374718 34 H 8.967348 10.248106 10.624204 9.794151 8.447955 35 H 11.185846 12.210267 12.118605 10.978418 9.833696 36 H 6.256117 7.327762 7.316706 6.223882 4.925092 37 H 2.888950 4.222315 5.270426 5.307417 4.317519 38 H 1.084659 2.129721 3.386471 3.876560 3.408638 39 H 2.148030 1.084425 2.158443 3.411242 3.875744 40 H 3.876603 3.411172 2.158851 1.084586 2.147996 41 H 3.396719 3.875414 3.397016 2.146481 1.084145 42 H 8.305827 9.456336 9.570432 8.554960 7.269058 43 H 7.704508 8.955293 9.318731 8.513447 7.189475 31 32 33 34 35 31 C 0.000000 32 H 15.335984 0.000000 33 H 12.849652 4.164717 0.000000 34 H 12.010945 5.227101 3.857900 0.000000 35 H 13.324913 6.175620 7.358705 4.266194 0.000000 36 H 8.633828 6.801589 5.439665 4.512764 5.831459 37 H 6.602438 10.703252 7.230836 6.996707 10.089294 38 H 4.578943 12.499624 9.242955 8.884743 11.469385 39 H 2.672973 14.636023 11.583563 11.063165 13.180243 40 H 2.675668 13.322169 11.374722 10.308635 11.094139 41 H 4.596645 10.904209 8.950310 7.893722 8.968304 42 H 10.893357 4.585893 3.833298 4.530524 6.147074 43 H 10.692998 5.132040 2.763942 4.513151 7.250606 36 37 38 39 40 36 H 0.000000 37 H 5.541887 0.000000 38 H 6.611732 2.218979 0.000000 39 H 8.328909 4.665279 2.452066 0.000000 40 H 6.547043 6.332312 4.961095 4.305937 0.000000 41 H 4.115916 4.800643 4.302547 4.959835 2.479434 42 H 2.679431 7.080122 8.474734 10.386758 8.895378 43 H 3.316426 6.046734 7.661475 9.774131 9.048428 41 42 43 41 H 0.000000 42 H 6.534634 0.000000 43 H 6.682718 1.782236 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3150856 0.0583382 0.0551906 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.3717684957 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-76523.chk" B after Tr= 0.002058 -0.001319 0.000807 Rot= 1.000000 0.000025 -0.000006 -0.000079 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 602. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1925 42. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 602. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 944 573. Error on total polarization charges = 0.00858 SCF Done: E(RAPF) = -1753.54146617 A.U. after 8 cycles NFock= 8 Conv=0.53D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000007180 0.000028773 0.000005640 2 9 -0.000010049 -0.000004784 -0.000016092 3 9 -0.000017065 -0.000016771 -0.000015331 4 8 0.000049287 0.000078714 -0.000026104 5 1 -0.000037931 -0.000004837 0.000002667 6 7 0.000027458 0.000017074 -0.000016680 7 7 0.000028168 0.000004737 0.000016046 8 7 0.000001834 -0.000002420 -0.000035286 9 7 -0.000010240 0.000006428 0.000009612 10 7 0.000032439 -0.000001963 -0.000009406 11 6 -0.000042866 -0.000020319 -0.000006105 12 6 -0.000010983 0.000013664 0.000038505 13 6 -0.000025854 0.000011629 0.000001003 14 6 -0.000004930 -0.000117036 0.000055885 15 6 -0.000011508 0.000061070 -0.000013587 16 6 -0.000002372 -0.000018394 0.000000166 17 6 0.000012149 0.000039464 0.000026778 18 6 0.000004587 -0.000039604 -0.000001809 19 6 -0.000028069 0.000013880 -0.000027991 20 6 0.000043549 -0.000021874 0.000048611 21 6 0.000011899 0.000017344 -0.000045285 22 6 -0.000002287 -0.000039915 0.000013090 23 6 0.000015684 -0.000005769 -0.000000444 24 6 -0.000013536 0.000010008 0.000009040 25 6 0.000007044 0.000010022 -0.000009341 26 6 -0.000006182 0.000012029 -0.000007814 27 6 0.000005082 0.000019217 -0.000007162 28 6 0.000028695 -0.000005456 -0.000012945 29 6 0.000001488 -0.000012614 0.000017104 30 6 0.000009765 -0.000021747 -0.000010652 31 6 -0.000058377 0.000005785 0.000024339 32 1 0.000001410 0.000001497 -0.000006093 33 1 -0.000003243 -0.000011053 -0.000001200 34 1 -0.000006011 -0.000004045 -0.000006559 35 1 -0.000004305 0.000006016 0.000000867 36 1 0.000004305 0.000005302 0.000007347 37 1 0.000004806 -0.000008717 0.000000756 38 1 -0.000001389 -0.000009469 -0.000003416 39 1 0.000001565 -0.000002455 0.000006698 40 1 0.000001098 0.000003860 0.000003573 41 1 0.000000859 0.000003174 -0.000004120 42 1 0.000000663 0.000010360 -0.000002767 43 1 0.000010545 -0.000010805 -0.000001538 ------------------------------------------------------------------- Cartesian Forces: Max 0.000117036 RMS 0.000022901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000073017 RMS 0.000010778 Search for a local minimum. Step number 11 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 DE= -1.49D-07 DEPred=-1.89D-07 R= 7.92D-01 Trust test= 7.92D-01 RLast= 5.78D-03 DXMaxT set to 1.26D-01 ITU= 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00210 0.00256 0.00888 0.01135 0.01180 Eigenvalues --- 0.01341 0.01471 0.01555 0.01704 0.01725 Eigenvalues --- 0.01785 0.01826 0.01974 0.02025 0.02043 Eigenvalues --- 0.02063 0.02070 0.02105 0.02127 0.02136 Eigenvalues --- 0.02170 0.02172 0.02188 0.02202 0.02206 Eigenvalues --- 0.02247 0.02283 0.02302 0.02330 0.02357 Eigenvalues --- 0.02451 0.02504 0.02510 0.03313 0.04041 Eigenvalues --- 0.04566 0.05514 0.06720 0.07036 0.07564 Eigenvalues --- 0.08021 0.08378 0.09411 0.12431 0.13145 Eigenvalues --- 0.15774 0.15860 0.15992 0.16000 0.16000 Eigenvalues --- 0.16001 0.16004 0.16007 0.16060 0.16146 Eigenvalues --- 0.16311 0.17547 0.20252 0.22027 0.22215 Eigenvalues --- 0.22926 0.23196 0.23518 0.23601 0.23754 Eigenvalues --- 0.23855 0.24138 0.24584 0.24904 0.24977 Eigenvalues --- 0.25007 0.25193 0.25251 0.25837 0.26033 Eigenvalues --- 0.27147 0.27848 0.29455 0.32546 0.34258 Eigenvalues --- 0.34379 0.34392 0.34953 0.35111 0.35312 Eigenvalues --- 0.35358 0.35385 0.35444 0.35514 0.35629 Eigenvalues --- 0.35793 0.35858 0.36107 0.36202 0.37748 Eigenvalues --- 0.39752 0.41043 0.41602 0.42303 0.42384 Eigenvalues --- 0.43547 0.44271 0.44782 0.45384 0.45820 Eigenvalues --- 0.46490 0.46632 0.46667 0.47122 0.48266 Eigenvalues --- 0.48881 0.49709 0.51573 0.52049 0.52464 Eigenvalues --- 0.53692 0.54125 0.55302 0.56271 0.56716 Eigenvalues --- 0.59821 0.65187 1.26481 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.35133271D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.04876 0.38330 -0.27518 -0.17747 -0.00497 RFO-DIIS coefs: 0.00715 0.01300 0.00541 Iteration 1 RMS(Cart)= 0.00113328 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35196 -0.00002 -0.00002 -0.00007 -0.00010 3.35186 R2 3.19140 -0.00000 -0.00008 -0.00001 -0.00008 3.19132 R3 2.54391 0.00002 0.00001 0.00003 0.00004 2.54395 R4 2.58856 -0.00003 -0.00003 0.00000 -0.00003 2.58853 R5 1.82709 0.00004 -0.00010 0.00010 -0.00001 1.82708 R6 2.66301 -0.00007 0.00013 -0.00021 -0.00008 2.66293 R7 2.56910 -0.00001 0.00004 -0.00003 0.00000 2.56911 R8 2.49474 0.00002 0.00001 0.00005 0.00006 2.49480 R9 2.55552 -0.00000 -0.00001 0.00002 0.00001 2.55552 R10 2.49583 0.00001 -0.00001 0.00002 0.00000 2.49583 R11 2.54663 -0.00001 -0.00002 -0.00003 -0.00005 2.54658 R12 2.72382 0.00001 0.00003 0.00002 0.00005 2.72387 R13 2.53416 0.00001 -0.00001 0.00002 0.00001 2.53418 R14 2.53324 -0.00001 0.00005 -0.00004 0.00000 2.53324 R15 2.19715 -0.00002 0.00002 -0.00002 -0.00000 2.19715 R16 2.04408 0.00001 -0.00002 0.00003 0.00001 2.04409 R17 2.04137 0.00001 -0.00002 0.00003 0.00001 2.04138 R18 2.92782 -0.00000 -0.00003 0.00002 -0.00001 2.92781 R19 2.05592 0.00001 -0.00001 0.00002 0.00001 2.05593 R20 2.06519 0.00001 -0.00004 0.00005 0.00001 2.06520 R21 2.96096 0.00002 -0.00005 0.00002 -0.00003 2.96093 R22 2.79208 -0.00001 -0.00005 0.00001 -0.00004 2.79204 R23 2.64304 0.00001 -0.00001 0.00002 0.00001 2.64305 R24 2.63816 -0.00003 0.00006 -0.00006 0.00000 2.63816 R25 2.62217 -0.00000 -0.00000 -0.00000 -0.00001 2.62216 R26 2.04745 0.00000 -0.00001 0.00002 0.00001 2.04746 R27 2.64091 -0.00003 0.00005 -0.00009 -0.00004 2.64087 R28 2.60856 -0.00000 0.00003 0.00000 0.00004 2.60860 R29 2.05884 0.00000 -0.00001 0.00002 0.00001 2.05885 R30 2.58372 0.00003 -0.00002 0.00007 0.00005 2.58377 R31 2.61457 0.00002 -0.00002 0.00004 0.00002 2.61459 R32 2.05047 0.00001 0.00000 0.00001 0.00002 2.05048 R33 2.64921 0.00001 0.00001 0.00003 0.00004 2.64926 R34 2.04377 0.00001 -0.00001 0.00002 0.00001 2.04379 R35 2.78095 -0.00002 0.00002 -0.00006 -0.00003 2.78091 R36 2.64898 -0.00001 0.00002 -0.00003 -0.00001 2.64897 R37 2.65011 -0.00002 0.00001 -0.00004 -0.00003 2.65007 R38 2.61928 0.00000 0.00002 0.00001 0.00003 2.61931 R39 2.04971 0.00001 -0.00004 0.00004 0.00000 2.04971 R40 2.64888 -0.00001 0.00000 -0.00003 -0.00003 2.64885 R41 2.04927 0.00001 -0.00002 0.00002 0.00000 2.04927 R42 2.64990 -0.00001 0.00002 -0.00003 -0.00001 2.64989 R43 2.70222 0.00002 -0.00003 0.00006 0.00003 2.70225 R44 2.61786 0.00002 -0.00000 0.00003 0.00003 2.61789 R45 2.04957 0.00000 -0.00002 0.00002 -0.00000 2.04957 R46 2.04874 0.00001 -0.00001 0.00002 0.00001 2.04874 A1 1.55401 0.00001 0.00000 0.00002 0.00003 1.55404 A2 1.90390 -0.00000 0.00008 -0.00007 0.00001 1.90391 A3 1.78736 0.00000 -0.00007 0.00009 0.00001 1.78738 A4 1.78525 -0.00000 -0.00005 0.00007 0.00002 1.78527 A5 1.91530 0.00001 0.00002 -0.00001 0.00001 1.91531 A6 2.11164 0.00001 -0.00001 0.00006 0.00005 2.11169 A7 2.25572 -0.00002 -0.00002 -0.00005 -0.00006 2.25565 A8 1.95870 0.00000 0.00001 -0.00000 0.00001 1.95871 A9 2.01110 0.00000 0.00007 -0.00010 -0.00003 2.01107 A10 2.15109 -0.00000 -0.00004 0.00004 0.00000 2.15109 A11 2.12097 0.00000 -0.00003 0.00006 0.00003 2.12100 A12 1.92576 -0.00001 0.00003 -0.00005 -0.00001 1.92574 A13 2.21576 -0.00000 0.00004 -0.00002 0.00003 2.21579 A14 2.14166 0.00001 -0.00008 0.00006 -0.00001 2.14165 A15 1.96065 0.00000 -0.00000 0.00000 -0.00000 1.96065 A16 1.87781 -0.00000 -0.00002 -0.00001 -0.00003 1.87778 A17 1.90835 -0.00001 0.00004 -0.00009 -0.00005 1.90831 A18 1.92045 -0.00000 0.00009 -0.00003 0.00005 1.92050 A19 1.88325 0.00001 -0.00002 0.00006 0.00004 1.88330 A20 1.91321 0.00000 -0.00009 0.00007 -0.00002 1.91319 A21 1.83644 -0.00000 -0.00001 0.00003 0.00002 1.83645 A22 1.95192 -0.00001 0.00015 -0.00018 -0.00002 1.95189 A23 1.95675 0.00002 -0.00022 0.00031 0.00009 1.95683 A24 1.93248 -0.00000 0.00010 -0.00009 0.00000 1.93249 A25 1.93953 -0.00000 0.00000 0.00001 0.00002 1.93955 A26 1.84884 -0.00001 -0.00001 -0.00008 -0.00010 1.84875 A27 2.09273 -0.00000 0.00009 -0.00009 -0.00000 2.09273 A28 2.12553 -0.00001 0.00000 0.00004 0.00004 2.12557 A29 2.06355 0.00001 -0.00009 0.00005 -0.00003 2.06351 A30 2.07804 -0.00001 0.00008 -0.00007 0.00001 2.07805 A31 2.13496 0.00001 0.00001 0.00005 0.00006 2.13503 A32 2.06847 -0.00000 -0.00008 0.00002 -0.00006 2.06841 A33 2.06559 0.00000 -0.00003 0.00002 -0.00001 2.06558 A34 2.09013 -0.00001 0.00008 -0.00006 0.00002 2.09014 A35 2.12602 0.00001 -0.00005 0.00005 -0.00000 2.12602 A36 2.06467 0.00000 0.00002 0.00004 0.00005 2.06473 A37 2.06919 0.00000 -0.00005 0.00001 -0.00004 2.06915 A38 2.14759 -0.00001 0.00004 -0.00005 -0.00002 2.14757 A39 2.09941 -0.00000 -0.00004 -0.00006 -0.00010 2.09931 A40 2.05631 0.00000 -0.00003 0.00001 -0.00003 2.05628 A41 2.09588 0.00001 -0.00003 -0.00000 -0.00003 2.09585 A42 2.13024 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-0.00001 2.06946 A61 2.08985 0.00001 -0.00002 0.00003 0.00000 2.08985 A62 2.09970 -0.00000 -0.00001 0.00001 -0.00001 2.09970 A63 2.09363 -0.00000 0.00004 -0.00004 0.00000 2.09364 A64 2.09570 -0.00001 0.00004 -0.00004 0.00000 2.09570 A65 2.09268 0.00000 -0.00002 0.00003 0.00000 2.09268 A66 2.09480 0.00000 -0.00002 0.00001 -0.00001 2.09480 A67 2.08935 0.00000 -0.00003 0.00003 -0.00001 2.08935 A68 2.09328 -0.00000 0.00004 -0.00004 0.00000 2.09329 A69 2.10055 0.00000 -0.00001 0.00001 0.00000 2.10055 A70 2.10644 -0.00000 0.00001 -0.00001 0.00001 2.10644 A71 2.07810 0.00000 0.00002 -0.00001 0.00001 2.07811 A72 2.09865 0.00000 -0.00004 0.00002 -0.00002 2.09863 A73 3.14113 0.00000 -0.00012 0.00011 -0.00001 3.14113 A74 3.14064 0.00005 0.00047 0.00044 0.00091 3.14155 D1 -0.00603 -0.00000 0.00013 -0.00020 -0.00007 -0.00610 D2 3.08250 -0.00000 0.00019 -0.00013 0.00007 3.08257 D3 -0.00001 0.00000 -0.00016 0.00029 0.00013 0.00012 D4 3.13271 0.00000 0.00005 0.00010 0.00015 3.13286 D5 -2.88626 0.00000 0.00098 -0.00025 0.00073 -2.88553 D6 -0.78714 -0.00000 0.00118 -0.00044 0.00073 -0.78641 D7 1.28659 -0.00001 0.00111 -0.00046 0.00065 1.28724 D8 0.00224 0.00002 -0.00014 0.00044 0.00030 0.00254 D9 3.13685 -0.00000 0.00004 -0.00008 -0.00004 3.13681 D10 -0.00462 -0.00001 0.00009 -0.00025 -0.00016 -0.00478 D11 3.13801 -0.00001 0.00014 -0.00023 -0.00009 3.13792 D12 -0.00387 0.00001 -0.00006 0.00024 0.00018 -0.00370 D13 -3.11347 0.00001 -0.00000 0.00020 0.00020 -3.11327 D14 0.00099 -0.00002 0.00013 -0.00042 -0.00030 0.00069 D15 -3.13374 0.00000 -0.00005 0.00008 0.00003 -3.13371 D16 0.00564 -0.00000 -0.00002 0.00002 -0.00001 0.00564 D17 -3.13694 -0.00000 -0.00007 -0.00001 -0.00007 -3.13701 D18 3.11182 0.00000 -0.00009 0.00005 -0.00003 3.11179 D19 -0.03076 -0.00000 -0.00013 0.00003 -0.00010 -0.03086 D20 1.78402 0.00000 -0.00007 0.00000 -0.00007 1.78396 D21 -0.33221 -0.00000 -0.00016 0.00005 -0.00011 -0.33233 D22 -2.40888 0.00000 -0.00006 0.00002 -0.00004 -2.40893 D23 -1.31868 -0.00000 0.00000 -0.00004 -0.00004 -1.31872 D24 2.84826 -0.00000 -0.00009 0.00001 -0.00008 2.84818 D25 0.77159 0.00000 0.00001 -0.00002 -0.00001 0.77158 D26 0.01062 0.00000 -0.00007 0.00005 -0.00002 0.01060 D27 -3.08016 -0.00000 -0.00012 -0.00003 -0.00015 -3.08031 D28 -0.01084 0.00000 -0.00006 0.00018 0.00012 -0.01072 D29 3.14153 0.00000 -0.00003 0.00003 0.00001 3.14153 D30 1.13891 -0.00001 0.00009 -0.00015 -0.00005 1.13886 D31 -0.97299 -0.00001 -0.00014 0.00010 -0.00004 -0.97302 D32 -3.02268 0.00001 -0.00018 0.00025 0.00007 -3.02261 D33 -3.05266 -0.00001 0.00012 -0.00018 -0.00005 -3.05271 D34 1.11863 -0.00001 -0.00011 0.00007 -0.00004 1.11859 D35 -0.93106 0.00001 -0.00015 0.00022 0.00007 -0.93099 D36 -0.96591 -0.00001 0.00006 -0.00008 -0.00002 -0.96594 D37 -3.07781 -0.00000 -0.00017 0.00017 -0.00001 -3.07782 D38 1.15568 0.00002 -0.00022 0.00032 0.00010 1.15578 D39 -0.04701 0.00001 0.00012 0.00007 0.00020 -0.04682 D40 -3.13119 0.00001 0.00005 0.00005 0.00010 -3.13109 D41 1.99502 0.00000 0.00027 -0.00006 0.00020 1.99522 D42 -1.08915 0.00000 0.00019 -0.00009 0.00010 -1.08905 D43 -2.18364 -0.00001 0.00031 -0.00015 0.00017 -2.18347 D44 1.01538 -0.00001 0.00024 -0.00017 0.00007 1.01544 D45 0.10837 0.00000 -0.00049 -0.00001 -0.00050 0.10787 D46 -3.02524 0.00000 -0.00042 0.00004 -0.00038 -3.02562 D47 -1.94133 -0.00001 -0.00033 -0.00026 -0.00059 -1.94192 D48 1.20825 -0.00001 -0.00026 -0.00020 -0.00046 1.20779 D49 2.24191 -0.00000 -0.00044 -0.00010 -0.00054 2.24137 D50 -0.89169 0.00000 -0.00037 -0.00005 -0.00042 -0.89211 D51 -3.10900 0.00000 -0.00020 0.00009 -0.00011 -3.10910 D52 -0.03113 -0.00000 0.00003 -0.00003 0.00000 -0.03113 D53 -0.02280 0.00000 -0.00012 0.00011 -0.00001 -0.02281 D54 3.05506 -0.00000 0.00011 -0.00001 0.00010 3.05517 D55 0.05860 -0.00000 0.00041 -0.00022 0.00019 0.05879 D56 -3.12459 -0.00000 0.00038 -0.00014 0.00024 -3.12435 D57 -3.02650 0.00000 0.00033 -0.00023 0.00009 -3.02641 D58 0.07350 -0.00000 0.00030 -0.00016 0.00014 0.07363 D59 3.14109 -0.00000 0.00005 -0.00022 -0.00017 3.14092 D60 -0.05851 -0.00000 -0.00015 0.00005 -0.00010 -0.05861 D61 0.06078 -0.00000 -0.00018 -0.00011 -0.00029 0.06050 D62 -3.13882 0.00000 -0.00038 0.00016 -0.00021 -3.13904 D63 -3.11020 0.00000 0.00005 0.00011 0.00016 -3.11004 D64 0.09258 0.00000 0.00008 0.00015 0.00023 0.09280 D65 0.09020 -0.00000 0.00025 -0.00017 0.00009 0.09029 D66 -2.99020 0.00000 0.00028 -0.00012 0.00015 -2.99005 D67 -0.03945 0.00000 -0.00008 0.00012 0.00004 -0.03941 D68 3.03802 0.00000 -0.00011 0.00008 -0.00003 3.03799 D69 3.05706 -0.00000 -0.00022 0.00011 -0.00011 3.05695 D70 -0.04202 -0.00000 -0.00020 0.00004 -0.00016 -0.04217 D71 0.07782 0.00000 -0.00006 0.00012 0.00006 0.07788 D72 -3.12138 0.00001 0.00001 0.00020 0.00021 -3.12117 D73 -3.07163 0.00000 -0.00013 0.00006 -0.00006 -3.07170 D74 0.01235 0.00000 -0.00006 0.00015 0.00009 0.01244 D75 0.00614 -0.00001 0.00016 -0.00034 -0.00018 0.00596 D76 3.13630 -0.00000 0.00013 -0.00018 -0.00005 3.13624 D77 -3.12572 -0.00000 -0.00006 -0.00013 -0.00019 -3.12592 D78 0.00444 -0.00000 -0.00010 0.00003 -0.00007 0.00437 D79 -3.06417 -0.00001 -0.00091 -0.00030 -0.00122 -3.06538 D80 0.07701 -0.00001 -0.00091 -0.00027 -0.00119 0.07583 D81 0.08946 -0.00001 -0.00088 -0.00047 -0.00135 0.08811 D82 -3.05255 -0.00001 -0.00088 -0.00044 -0.00132 -3.05386 D83 -3.13881 -0.00000 -0.00002 0.00001 -0.00002 -3.13883 D84 0.00944 -0.00000 -0.00010 -0.00002 -0.00012 0.00932 D85 0.00320 -0.00000 -0.00003 -0.00002 -0.00005 0.00315 D86 -3.13174 -0.00000 -0.00010 -0.00005 -0.00015 -3.13189 D87 3.13912 0.00000 0.00002 -0.00001 0.00001 3.13913 D88 -0.00126 -0.00000 0.00003 -0.00002 0.00002 -0.00124 D89 -0.00287 0.00000 0.00002 0.00002 0.00004 -0.00283 D90 3.13993 0.00000 0.00003 0.00001 0.00004 3.13998 D91 -0.00121 0.00000 0.00002 0.00001 0.00003 -0.00118 D92 -3.14054 -0.00000 -0.00002 0.00000 -0.00002 -3.14056 D93 3.13387 0.00000 0.00009 0.00004 0.00013 3.13400 D94 -0.00546 0.00000 0.00005 0.00003 0.00008 -0.00538 D95 -0.00114 -0.00000 -0.00001 -0.00000 -0.00001 -0.00114 D96 3.14140 -0.00000 -0.00003 -0.00002 -0.00005 3.14135 D97 3.13821 0.00000 0.00003 0.00001 0.00004 3.13825 D98 -0.00244 -0.00000 0.00001 -0.00001 0.00000 -0.00244 D99 0.00145 0.00000 0.00000 0.00000 0.00000 0.00146 D100 -3.14094 0.00000 0.00001 -0.00001 -0.00000 -3.14094 D101 -3.14109 0.00000 0.00002 0.00002 0.00004 -3.14104 D102 -0.00030 0.00000 0.00003 0.00001 0.00004 -0.00026 D103 0.00057 -0.00000 -0.00001 -0.00001 -0.00002 0.00055 D104 3.14093 -0.00000 -0.00002 -0.00000 -0.00002 3.14091 D105 -3.14022 0.00000 -0.00002 0.00000 -0.00002 -3.14023 D106 0.00015 0.00000 -0.00003 0.00001 -0.00002 0.00013 Item Value Threshold Converged? Maximum Force 0.000073 0.000002 NO RMS Force 0.000011 0.000001 NO Maximum Displacement 0.006583 0.000006 NO RMS Displacement 0.001133 0.000004 NO Predicted change in Energy=-1.021159D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.182308 5.349315 7.721293 2 9 0 -0.342442 7.429248 1.447711 3 9 0 2.950747 10.165826 4.810443 4 8 0 2.713816 5.927903 5.037478 5 1 0 1.765877 5.743715 4.989644 6 7 0 5.181281 6.075756 1.633963 7 7 0 4.921418 8.140691 2.523689 8 7 0 4.749738 7.189449 3.469441 9 7 0 1.877419 7.721401 8.748988 10 7 0 -0.091473 9.156260 15.953235 11 6 0 5.177577 7.422142 1.445535 12 6 0 4.904078 5.968551 2.920266 13 6 0 4.410305 7.543233 4.824905 14 6 0 2.908409 7.320279 5.133164 15 6 0 2.011228 8.105337 4.116406 16 6 0 1.195196 7.405590 3.221617 17 6 0 0.437283 8.117260 2.302655 18 6 0 0.413881 9.514507 2.291706 19 6 0 1.253264 10.189883 3.154747 20 6 0 2.047990 9.497976 4.026015 21 6 0 2.556251 7.840607 6.470400 22 6 0 2.197305 7.118455 7.594654 23 6 0 1.750125 5.497722 9.347070 24 6 0 1.634332 6.841233 9.730436 25 6 0 1.266776 7.315669 11.074089 26 6 0 1.093920 6.428468 12.145519 27 6 0 0.744367 6.897547 13.402098 28 6 0 0.562957 8.272531 13.605344 29 6 0 0.736076 9.169065 12.541109 30 6 0 1.085114 8.689473 11.289193 31 6 0 0.202029 8.760231 14.900218 32 1 0 5.375215 7.887713 0.489380 33 1 0 4.806905 5.055792 3.489803 34 1 0 1.175746 6.323085 3.180237 35 1 0 -0.304965 10.018259 1.646336 36 1 0 2.569897 8.917932 6.599088 37 1 0 1.590744 4.615376 9.951851 38 1 0 1.236477 5.361638 12.011219 39 1 0 0.613031 6.206228 14.227208 40 1 0 0.595729 10.232572 12.701034 41 1 0 1.220547 9.374852 10.460162 42 1 0 4.668224 8.590754 4.965690 43 1 0 4.990298 6.926476 5.515957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.075190 0.000000 3 F 5.679994 5.444440 0.000000 4 O 2.796449 4.947845 4.250609 0.000000 5 H 2.791213 4.453238 4.581605 0.966851 0.000000 6 N 6.824745 5.690180 5.638615 4.206443 4.799566 7 N 6.504582 5.419604 3.635101 4.011118 4.667319 8 N 5.296795 5.484086 3.727396 2.862729 3.647546 9 N 2.603057 7.636870 4.758086 4.206127 4.249277 10 N 9.350283 14.610126 11.594660 11.723723 11.631661 11 C 7.256266 5.520024 4.879465 4.604881 5.197839 12 C 5.553499 5.641634 5.000539 3.046554 3.765792 13 C 4.262195 5.831556 3.001419 2.352138 3.202874 14 C 3.333216 4.915534 2.864103 1.409160 1.952314 15 C 4.540940 3.621987 2.368544 2.466419 2.529823 16 C 5.044773 2.347687 3.636652 2.790540 2.492674 17 C 6.329950 1.346202 4.099162 4.177935 3.823453 18 C 7.067996 2.373322 3.633723 5.068796 4.829662 19 C 6.719194 3.616816 2.371362 4.882864 4.837152 20 C 5.557383 4.079393 1.369790 3.769854 3.886212 21 C 2.812668 5.813694 2.884047 2.395105 2.685942 22 C 1.773731 6.658214 4.195947 2.867638 2.976931 23 C 1.688774 8.396994 6.619189 4.436929 4.364392 24 C 2.561787 8.535627 6.082121 4.901358 4.867951 25 C 3.993243 9.760617 7.084661 6.360857 6.304016 26 C 4.682193 10.840101 8.439134 7.307453 7.219900 27 C 6.061043 12.015458 9.453375 8.647879 8.552438 28 C 6.766798 12.220430 9.307867 9.139574 9.059371 29 C 6.317650 11.280676 8.103178 8.409581 8.355724 30 C 5.009032 10.024014 6.901768 7.025872 6.987506 31 C 8.191020 13.529150 10.551526 10.564317 10.476853 32 H 8.302932 5.815513 5.453387 5.622196 6.154382 33 H 4.988002 6.026542 5.594807 2.745341 3.459857 34 H 4.752113 2.555414 4.535952 2.443598 1.989442 35 H 8.055474 2.596889 4.542357 6.110964 5.808427 36 H 3.760930 6.102015 2.213942 3.376331 3.648618 37 H 2.421571 9.163814 7.687079 5.209134 5.091887 38 H 4.392974 10.879141 8.824405 7.150962 7.051862 39 H 6.747137 12.873393 10.479446 9.430901 9.320705 40 H 7.152710 11.635122 8.234803 9.041380 8.999145 41 H 4.962996 9.351609 5.961422 6.596727 6.588558 42 H 4.927479 6.231536 2.335526 3.303882 4.065688 43 H 3.903300 6.726182 3.892416 2.531494 3.474596 6 7 8 9 10 6 N 0.000000 7 N 2.263425 0.000000 8 N 2.189867 1.352324 0.000000 9 N 8.015437 6.942340 6.033806 0.000000 10 N 15.567048 14.370566 13.533321 7.605033 0.000000 11 C 1.359513 1.320737 2.081679 8.020039 15.532013 12 C 1.320193 2.208113 1.347592 6.797584 14.316959 13 C 3.595831 2.431828 1.441409 4.673937 12.112291 14 C 4.354215 3.396268 2.485072 3.781273 11.377348 15 C 4.508987 3.317711 2.959199 4.650390 12.067986 16 C 4.491991 3.861633 3.569721 5.578261 12.915667 17 C 5.207726 4.489641 4.562839 6.617093 13.700272 18 C 5.914875 4.717953 5.058915 6.859567 13.675565 19 C 5.887966 4.248856 4.618114 6.146423 12.910383 20 C 5.220251 3.515081 3.597015 5.048940 12.122403 21 C 5.778979 4.610921 3.773745 2.380543 9.933053 22 C 6.746938 5.846404 4.851530 1.341029 8.902642 23 C 8.461617 7.975017 6.812205 2.306220 7.772889 24 C 8.872411 8.026875 7.001933 1.340532 6.860101 25 C 10.294499 9.335224 8.365264 2.437950 5.388755 26 C 11.283781 10.495763 9.445550 3.717790 4.831636 27 C 12.603593 11.718914 10.713817 4.859421 3.508377 28 C 13.018014 11.908679 11.019925 5.061200 2.592653 29 C 12.177612 10.905198 10.115509 4.216464 3.511069 30 C 10.808958 9.583968 8.765162 2.831528 4.832756 31 C 14.421958 13.260276 12.402083 6.459390 1.162681 32 H 2.151945 2.099605 3.124029 8.971252 16.450674 33 H 2.150495 3.234670 2.134520 6.583797 14.005180 34 H 4.300750 4.214832 3.688854 5.784343 13.144664 35 H 6.755914 5.622285 6.072553 7.777276 14.334433 36 H 6.288860 4.768924 4.187368 2.556028 9.728296 37 H 9.176706 8.871236 7.656810 3.343120 7.711426 38 H 11.124697 10.550600 9.415194 4.076940 5.630462 39 H 13.396855 12.620487 11.567567 5.822827 3.489726 40 H 12.680160 11.254595 10.570653 4.854624 3.493924 41 H 10.221215 8.843483 8.130274 2.468500 5.651816 42 H 4.205811 2.496003 2.051600 4.780974 11.987521 43 H 3.978703 3.229973 2.077318 4.557895 11.820875 11 12 13 14 15 11 C 0.000000 12 C 2.088674 0.000000 13 C 3.467494 2.520136 0.000000 14 C 4.331063 3.272122 1.549330 0.000000 15 C 4.198342 3.790144 2.563885 1.566859 0.000000 16 C 4.360516 3.988947 3.595331 2.568344 1.398643 17 C 4.867056 4.995063 4.740903 3.841019 2.401487 18 C 5.271319 5.755933 5.125859 4.371635 2.804783 19 C 5.097257 5.585971 4.445345 3.858532 2.417567 20 C 4.556565 4.672982 3.168561 2.590071 1.396053 21 C 5.682934 4.649768 2.496718 1.477483 2.430724 22 C 6.840023 5.522573 3.570618 2.570085 3.620327 23 C 8.825252 7.174462 5.631220 4.735012 5.850442 24 C 9.029486 7.604685 5.680058 4.794545 5.766917 25 C 10.393015 9.029371 6.998990 6.163568 7.041814 26 C 11.495795 9.991703 8.113723 7.298001 8.253483 27 C 12.762757 11.315257 9.350094 8.557865 9.449220 28 C 13.033758 11.761146 9.614056 8.842272 9.600280 29 C 12.078511 10.962488 8.699603 7.938179 8.586800 30 C 10.735548 9.593063 7.359197 6.564739 7.255878 31 C 14.407465 13.168978 10.986473 10.236860 10.954117 32 H 1.081687 3.132787 4.454940 5.288841 4.951675 33 H 3.148976 1.080252 2.850816 3.381245 4.184277 34 H 4.497974 3.754163 3.828324 2.794716 2.179648 35 H 6.069465 6.719907 6.201840 5.455533 3.889121 36 H 5.966280 5.261272 2.902520 2.194543 2.671354 37 H 9.648872 7.890023 6.542771 5.680888 6.812419 38 H 11.463492 9.821664 8.153260 7.344336 8.393819 39 H 13.626617 12.096136 10.227911 9.445184 10.382190 40 H 12.473095 11.506832 9.155159 8.432236 8.956818 41 H 10.036666 9.056562 6.729450 5.953743 6.517674 42 H 3.743873 3.333967 1.087953 2.176948 2.831349 43 H 4.104765 2.768153 1.092856 2.153107 3.496186 16 17 18 19 20 16 C 0.000000 17 C 1.387587 0.000000 18 C 2.433664 1.397486 0.000000 19 C 2.785702 2.384880 1.380411 0.000000 20 C 2.398415 2.733262 2.382942 1.367272 0.000000 21 C 3.549127 4.683659 4.985296 4.267368 2.996702 22 C 4.495567 5.665734 6.086290 5.480662 4.291806 23 C 6.439649 7.629503 8.227895 7.785121 6.663661 24 C 6.547981 7.631062 7.998162 7.389070 6.306331 25 C 7.853314 8.846959 9.093546 8.424802 7.419442 26 C 8.977809 10.008255 10.348126 9.747185 8.732610 27 C 10.203115 11.170481 11.419216 10.775280 9.816955 28 C 10.439018 11.304455 11.382580 10.647430 9.770905 29 C 9.495976 10.296675 10.260282 9.455863 8.621840 30 C 8.169839 9.028011 9.060133 8.273375 7.371198 31 C 11.798777 12.616154 12.632829 11.878766 11.054417 32 H 5.016983 5.265342 5.523557 5.421683 5.115776 33 H 4.317165 5.465849 6.372931 6.252961 5.256628 34 H 1.083469 2.129447 3.399279 3.867659 3.399423 35 H 3.399710 2.143707 1.089498 2.175508 3.386733 36 H 3.947695 4.862968 4.853643 3.900625 2.688782 37 H 7.296424 8.491400 9.168659 8.797139 7.691839 38 H 9.024220 10.123655 10.601506 10.087088 9.029470 39 H 11.086046 12.077992 12.387113 11.784685 10.814761 40 H 9.910123 10.612537 10.435650 9.569001 8.826361 41 H 7.501678 8.290957 8.209378 7.350812 6.488303 42 H 4.063044 5.021634 5.109104 4.183142 2.927741 43 H 4.460532 5.698528 6.167438 5.494594 4.182071 21 22 23 24 25 21 C 0.000000 22 C 1.383579 0.000000 23 C 3.796600 2.428519 0.000000 24 C 3.532211 2.226062 1.401926 0.000000 25 C 4.809601 3.607111 2.553655 1.471595 0.000000 26 C 6.028227 4.733277 3.021293 2.508993 1.401772 27 C 7.226391 5.990512 4.406168 3.778401 2.422264 28 C 7.420728 6.334933 5.219371 4.267479 2.796104 29 C 6.475441 5.550460 4.970808 3.758397 2.422574 30 C 5.109362 4.165895 3.794912 2.479386 1.402358 31 C 8.800562 7.749052 6.624048 5.697428 4.226074 32 H 6.612214 7.821495 9.864684 10.024292 11.368490 33 H 4.658819 5.283407 6.621690 7.224854 8.669542 34 H 3.877349 4.600355 6.248276 6.586644 7.956532 35 H 6.016670 7.074793 9.162966 8.899833 9.932618 36 H 1.085069 2.089998 4.463324 3.872118 4.928590 37 H 4.843017 3.491375 1.081526 2.237267 2.942100 38 H 6.211905 4.849293 2.716624 2.747629 2.167341 39 H 8.161823 6.879887 5.060702 4.654809 3.405935 40 H 6.956000 6.191759 5.916123 4.626482 3.406696 41 H 4.478416 3.775780 4.068361 2.668884 2.149251 42 H 2.699500 3.896736 6.105623 5.913385 7.106914 43 H 2.769689 3.486925 5.217037 5.388098 6.701411 26 27 28 29 30 26 C 0.000000 27 C 1.386079 0.000000 28 C 2.411136 1.401712 0.000000 29 C 2.792027 2.429231 1.402263 0.000000 30 C 2.417750 2.791321 2.410611 1.385326 0.000000 31 C 3.717654 2.451139 1.429971 2.453109 3.718110 32 H 12.502977 13.753671 13.976209 12.977197 11.648336 33 H 9.517978 10.869676 11.431652 10.743221 9.374745 34 H 8.966274 10.247074 10.623497 9.793816 8.447672 35 H 11.183752 12.208107 12.116878 10.977294 9.832735 36 H 6.256103 7.327718 7.316555 6.223630 4.924820 37 H 2.888999 4.222424 5.270592 5.307617 4.317686 38 H 1.084659 2.129726 3.386467 3.876556 3.408624 39 H 2.148040 1.084425 2.158432 3.411227 3.875732 40 H 3.876596 3.411154 2.158845 1.084583 2.148010 41 H 3.396710 3.875406 3.397015 2.146486 1.084149 42 H 8.306688 9.457091 9.570690 8.554718 7.268776 43 H 7.705897 8.956561 9.319409 8.513540 7.189497 31 32 33 34 35 31 C 0.000000 32 H 15.336081 0.000000 33 H 12.850109 4.164768 0.000000 34 H 12.010235 5.227266 3.858391 0.000000 35 H 13.323102 6.175938 7.359053 4.266106 0.000000 36 H 8.633679 6.801448 5.439484 4.512807 5.831407 37 H 6.602627 10.703680 7.231578 6.995945 10.087935 38 H 4.578955 12.500519 9.244243 8.883373 11.466951 39 H 2.672975 14.636724 11.584642 11.061910 13.177732 40 H 2.675668 13.321649 11.374525 10.308544 11.093400 41 H 4.596655 10.903639 8.949980 7.893832 8.967981 42 H 10.893597 4.586006 3.833201 4.530735 6.147234 43 H 10.693667 5.132116 2.763764 4.513366 7.250717 36 37 38 39 40 36 H 0.000000 37 H 5.541818 0.000000 38 H 6.611837 2.218876 0.000000 39 H 8.328917 4.665341 2.452065 0.000000 40 H 6.546706 6.332531 4.961089 4.305921 0.000000 41 H 4.115508 4.800837 4.302548 4.959827 2.479433 42 H 2.679181 7.080700 8.476058 10.387794 8.894736 43 H 3.316234 6.047752 7.663440 9.775740 9.048084 41 42 43 41 H 0.000000 42 H 6.533797 0.000000 43 H 6.682119 1.782230 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3150656 0.0583397 0.0551946 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.3820022067 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-76523.chk" B after Tr= 0.001112 -0.000730 0.000479 Rot= 1.000000 0.000013 -0.000005 -0.000044 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37234587. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 583. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 1715 222. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 583. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 1736 545. Error on total polarization charges = 0.00858 SCF Done: E(RAPF) = -1753.54146626 A.U. after 8 cycles NFock= 8 Conv=0.34D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000009706 0.000015518 -0.000016915 2 9 -0.000006297 0.000004921 0.000000026 3 9 -0.000011739 -0.000011411 -0.000006754 4 8 0.000042967 0.000056306 -0.000014292 5 1 -0.000037048 -0.000007208 0.000010731 6 7 -0.000009092 0.000005460 -0.000006349 7 7 -0.000010600 0.000016884 0.000014756 8 7 0.000003498 0.000011077 -0.000021459 9 7 -0.000011459 0.000003569 0.000007298 10 7 0.000000272 -0.000004866 -0.000017458 11 6 0.000003094 -0.000032599 0.000020609 12 6 0.000007328 0.000006138 0.000003794 13 6 -0.000004551 0.000017501 -0.000010606 14 6 0.000015776 -0.000103697 0.000039515 15 6 -0.000026937 0.000066400 -0.000021277 16 6 -0.000010322 -0.000024806 0.000003178 17 6 0.000014482 0.000016195 0.000013070 18 6 0.000002352 -0.000012096 0.000000517 19 6 -0.000023236 -0.000011302 -0.000027687 20 6 0.000031522 -0.000010413 0.000038216 21 6 0.000004960 0.000022193 -0.000027144 22 6 -0.000008608 -0.000023394 0.000006807 23 6 -0.000002518 -0.000000992 0.000021901 24 6 0.000002013 -0.000000533 -0.000010911 25 6 0.000007270 -0.000000558 -0.000005434 26 6 -0.000007368 0.000013319 0.000009908 27 6 0.000005787 0.000003304 -0.000019360 28 6 -0.000002853 0.000003051 -0.000007725 29 6 0.000002024 -0.000017376 0.000001329 30 6 0.000006106 0.000001969 0.000003223 31 6 0.000006784 0.000007517 0.000031037 32 1 -0.000001503 0.000000986 -0.000001353 33 1 -0.000001572 -0.000009565 -0.000006935 34 1 0.000000068 -0.000000470 -0.000012107 35 1 -0.000000735 0.000006880 0.000001186 36 1 0.000004797 0.000002385 0.000003501 37 1 0.000003678 -0.000003508 0.000000864 38 1 -0.000000803 -0.000007276 -0.000002419 39 1 0.000000725 -0.000002800 0.000006222 40 1 0.000000094 0.000005147 0.000002942 41 1 0.000001422 0.000000434 -0.000001892 42 1 -0.000003875 0.000007356 -0.000001106 43 1 0.000004391 -0.000009643 -0.000001447 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103697 RMS 0.000017822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049141 RMS 0.000008123 Search for a local minimum. Step number 12 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 DE= -9.23D-08 DEPred=-1.02D-07 R= 9.04D-01 Trust test= 9.04D-01 RLast= 3.40D-03 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00182 0.00251 0.00880 0.01135 0.01180 Eigenvalues --- 0.01298 0.01476 0.01554 0.01702 0.01726 Eigenvalues --- 0.01785 0.01819 0.01982 0.02022 0.02060 Eigenvalues --- 0.02063 0.02074 0.02127 0.02133 0.02168 Eigenvalues --- 0.02172 0.02178 0.02199 0.02206 0.02225 Eigenvalues --- 0.02258 0.02283 0.02322 0.02355 0.02379 Eigenvalues --- 0.02492 0.02503 0.02537 0.03309 0.04427 Eigenvalues --- 0.05507 0.06162 0.06778 0.06921 0.07513 Eigenvalues --- 0.07804 0.08365 0.09456 0.12495 0.13270 Eigenvalues --- 0.15747 0.15875 0.15992 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16008 0.16060 0.16187 Eigenvalues --- 0.16437 0.17564 0.20234 0.22033 0.22195 Eigenvalues --- 0.22879 0.23121 0.23557 0.23647 0.23753 Eigenvalues --- 0.23840 0.24126 0.24420 0.24913 0.24983 Eigenvalues --- 0.25015 0.25128 0.25209 0.25830 0.25915 Eigenvalues --- 0.27361 0.27932 0.31132 0.32478 0.34230 Eigenvalues --- 0.34364 0.34929 0.35036 0.35104 0.35313 Eigenvalues --- 0.35362 0.35442 0.35467 0.35517 0.35658 Eigenvalues --- 0.35790 0.35891 0.36098 0.36473 0.37927 Eigenvalues --- 0.39946 0.41023 0.41601 0.41703 0.42360 Eigenvalues --- 0.43638 0.44182 0.44425 0.45427 0.45732 Eigenvalues --- 0.46541 0.46610 0.46819 0.47083 0.48634 Eigenvalues --- 0.49236 0.49566 0.51575 0.51930 0.52155 Eigenvalues --- 0.53693 0.54029 0.54994 0.55632 0.56950 Eigenvalues --- 0.60279 0.67768 1.26507 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.39009128D-07. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.59035 -0.24850 -0.23736 -0.14731 -0.01987 RFO-DIIS coefs: 0.05868 0.00271 0.00130 0.00000 Iteration 1 RMS(Cart)= 0.00148328 RMS(Int)= 0.00000074 Iteration 2 RMS(Cart)= 0.00000123 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 3.35186 -0.00001 -0.00013 0.00002 -0.00011 3.35175 R2 3.19132 0.00002 -0.00014 0.00010 -0.00004 3.19128 R3 2.54395 0.00000 0.00007 -0.00004 0.00003 2.54399 R4 2.58853 -0.00002 0.00001 -0.00008 -0.00007 2.58846 R5 1.82708 0.00004 -0.00003 0.00005 0.00002 1.82711 R6 2.66293 -0.00005 -0.00010 -0.00001 -0.00011 2.66281 R7 2.56911 -0.00001 0.00000 -0.00001 -0.00001 2.56909 R8 2.49480 -0.00001 0.00010 -0.00006 0.00004 2.49484 R9 2.55552 -0.00002 0.00002 -0.00003 -0.00001 2.55551 R10 2.49583 0.00001 0.00001 0.00000 0.00001 2.49584 R11 2.54658 0.00001 -0.00007 0.00004 -0.00003 2.54655 R12 2.72387 -0.00001 0.00008 -0.00004 0.00003 2.72390 R13 2.53418 0.00000 0.00003 -0.00003 0.00000 2.53418 R14 2.53324 -0.00001 -0.00001 0.00002 0.00001 2.53325 R15 2.19715 -0.00002 0.00000 -0.00001 -0.00001 2.19714 R16 2.04409 0.00000 0.00002 -0.00001 0.00001 2.04410 R17 2.04138 0.00000 0.00001 0.00000 0.00001 2.04139 R18 2.92781 -0.00000 0.00001 -0.00002 -0.00002 2.92779 R19 2.05593 0.00001 0.00001 0.00001 0.00002 2.05595 R20 2.06520 0.00001 0.00001 0.00001 0.00002 2.06522 R21 2.96093 0.00003 -0.00011 0.00018 0.00007 2.96101 R22 2.79204 -0.00001 -0.00007 -0.00001 -0.00007 2.79197 R23 2.64305 0.00002 0.00001 0.00002 0.00003 2.64308 R24 2.63816 -0.00002 -0.00002 0.00001 -0.00002 2.63814 R25 2.62216 -0.00000 -0.00001 0.00000 -0.00001 2.62215 R26 2.04746 0.00000 0.00001 0.00000 0.00001 2.04747 R27 2.64087 -0.00002 -0.00006 0.00002 -0.00004 2.64083 R28 2.60860 -0.00002 0.00009 -0.00009 -0.00000 2.60860 R29 2.05885 0.00000 0.00001 -0.00000 0.00001 2.05886 R30 2.58377 0.00002 0.00007 -0.00002 0.00005 2.58382 R31 2.61459 0.00001 -0.00000 0.00003 0.00003 2.61461 R32 2.05048 0.00000 0.00002 -0.00001 0.00002 2.05050 R33 2.64926 0.00000 0.00008 -0.00005 0.00003 2.64929 R34 2.04379 0.00000 0.00001 -0.00000 0.00001 2.04380 R35 2.78091 -0.00000 -0.00004 0.00001 -0.00003 2.78088 R36 2.64897 -0.00000 -0.00001 0.00001 -0.00001 2.64896 R37 2.65007 -0.00000 -0.00005 0.00003 -0.00002 2.65005 R38 2.61931 -0.00001 0.00005 -0.00004 0.00001 2.61932 R39 2.04971 0.00001 -0.00001 0.00001 0.00001 2.04972 R40 2.64885 -0.00000 -0.00004 0.00002 -0.00002 2.64883 R41 2.04927 0.00001 -0.00000 0.00001 0.00001 2.04927 R42 2.64989 -0.00001 -0.00001 -0.00000 -0.00002 2.64988 R43 2.70225 0.00001 0.00003 0.00000 0.00004 2.70229 R44 2.61789 0.00000 0.00005 -0.00002 0.00002 2.61791 R45 2.04957 0.00001 -0.00001 0.00001 0.00000 2.04957 R46 2.04874 0.00000 0.00001 -0.00000 0.00001 2.04875 A1 1.55404 0.00000 0.00004 -0.00001 0.00002 1.55406 A2 1.90391 -0.00000 0.00000 0.00001 0.00001 1.90392 A3 1.78738 -0.00001 0.00005 -0.00007 -0.00001 1.78736 A4 1.78527 -0.00002 0.00009 -0.00012 -0.00002 1.78524 A5 1.91531 0.00001 -0.00003 0.00006 0.00003 1.91534 A6 2.11169 -0.00000 0.00010 -0.00006 0.00003 2.11172 A7 2.25565 -0.00001 -0.00007 0.00000 -0.00007 2.25559 A8 1.95871 -0.00000 0.00001 -0.00001 -0.00000 1.95870 A9 2.01107 0.00002 -0.00011 0.00013 0.00002 2.01108 A10 2.15109 -0.00001 0.00003 -0.00005 -0.00002 2.15107 A11 2.12100 -0.00001 0.00007 -0.00007 0.00000 2.12100 A12 1.92574 -0.00000 -0.00001 0.00000 -0.00001 1.92573 A13 2.21579 -0.00001 0.00005 -0.00006 -0.00001 2.21578 A14 2.14165 0.00001 -0.00004 0.00006 0.00002 2.14167 A15 1.96065 -0.00000 0.00002 -0.00003 -0.00001 1.96064 A16 1.87778 0.00000 -0.00007 0.00006 -0.00001 1.87777 A17 1.90831 -0.00001 -0.00002 -0.00005 -0.00006 1.90824 A18 1.92050 -0.00000 0.00006 -0.00001 0.00004 1.92054 A19 1.88330 0.00000 0.00005 -0.00001 0.00004 1.88334 A20 1.91319 0.00000 -0.00004 0.00004 -0.00000 1.91318 A21 1.83645 0.00000 0.00005 0.00002 0.00007 1.83653 A22 1.95189 0.00001 0.00002 0.00002 0.00004 1.95193 A23 1.95683 0.00001 0.00001 0.00009 0.00009 1.95693 A24 1.93249 -0.00001 0.00001 -0.00007 -0.00006 1.93243 A25 1.93955 0.00000 0.00000 0.00002 0.00002 1.93957 A26 1.84875 -0.00001 -0.00010 -0.00008 -0.00017 1.84858 A27 2.09273 0.00001 0.00004 -0.00003 0.00001 2.09274 A28 2.12557 -0.00002 0.00003 -0.00004 -0.00001 2.12556 A29 2.06351 0.00001 -0.00006 0.00006 0.00000 2.06351 A30 2.07805 -0.00001 0.00000 -0.00002 -0.00001 2.07804 A31 2.13503 0.00002 0.00008 0.00002 0.00010 2.13512 A32 2.06841 -0.00000 -0.00007 -0.00001 -0.00008 2.06833 A33 2.06558 0.00000 -0.00002 0.00001 -0.00000 2.06557 A34 2.09014 -0.00001 0.00002 -0.00003 -0.00000 2.09014 A35 2.12602 0.00001 -0.00000 0.00001 0.00001 2.12603 A36 2.06473 -0.00000 0.00011 -0.00009 0.00002 2.06475 A37 2.06915 0.00001 -0.00009 0.00009 0.00000 2.06915 A38 2.14757 -0.00001 -0.00002 0.00000 -0.00002 2.14755 A39 2.09931 0.00001 -0.00021 0.00019 -0.00003 2.09928 A40 2.05628 0.00000 -0.00010 0.00009 -0.00001 2.05628 A41 2.09585 0.00001 -0.00004 0.00005 0.00001 2.09586 A42 2.13030 -0.00001 0.00015 -0.00015 -0.00000 2.13030 A43 2.23123 -0.00000 0.00002 0.00002 0.00004 2.23127 A44 2.04205 0.00000 -0.00001 0.00002 0.00001 2.04206 A45 2.00988 -0.00000 -0.00002 -0.00003 -0.00005 2.00983 A46 1.96598 0.00000 0.00000 0.00002 0.00002 1.96599 A47 2.19051 -0.00000 0.00000 0.00001 0.00001 2.19052 A48 2.12546 -0.00000 0.00001 -0.00003 -0.00002 2.12543 A49 1.94831 -0.00001 0.00003 -0.00003 -0.00001 1.94830 A50 2.09943 0.00000 -0.00007 0.00001 -0.00005 2.09937 A51 2.23541 0.00001 0.00004 0.00002 0.00006 2.23547 A52 1.99768 0.00000 -0.00007 0.00004 -0.00003 1.99765 A53 2.09681 -0.00001 0.00001 -0.00004 -0.00004 2.09678 A54 2.18863 0.00000 0.00007 -0.00000 0.00006 2.18870 A55 2.12309 0.00000 0.00001 -0.00000 0.00001 2.12309 A56 2.08087 0.00000 -0.00001 0.00002 0.00000 2.08087 A57 2.07923 -0.00000 0.00000 -0.00001 -0.00001 2.07922 A58 2.10579 0.00000 -0.00001 0.00001 0.00000 2.10579 A59 2.10792 -0.00000 0.00002 -0.00001 0.00001 2.10793 A60 2.06946 -0.00000 -0.00002 0.00000 -0.00001 2.06945 A61 2.08985 0.00000 0.00000 0.00001 0.00001 2.08986 A62 2.09970 -0.00000 -0.00000 -0.00000 -0.00000 2.09969 A63 2.09364 -0.00000 0.00000 -0.00001 -0.00000 2.09363 A64 2.09570 -0.00001 0.00000 -0.00001 -0.00001 2.09569 A65 2.09268 0.00000 0.00000 0.00001 0.00001 2.09269 A66 2.09480 0.00000 -0.00001 0.00000 -0.00000 2.09480 A67 2.08935 0.00000 -0.00001 0.00001 0.00000 2.08935 A68 2.09329 -0.00000 0.00000 -0.00001 -0.00000 2.09328 A69 2.10055 -0.00000 0.00000 -0.00000 0.00000 2.10055 A70 2.10644 -0.00000 0.00001 -0.00000 0.00000 2.10645 A71 2.07811 -0.00000 0.00002 -0.00000 0.00001 2.07813 A72 2.09863 0.00000 -0.00002 0.00001 -0.00002 2.09861 A73 3.14113 0.00000 0.00007 -0.00005 0.00003 3.14115 A74 3.14155 -0.00001 0.00022 -0.00030 -0.00008 3.14146 D1 -0.00610 0.00000 0.00007 -0.00001 0.00006 -0.00604 D2 3.08257 0.00000 0.00024 -0.00006 0.00018 3.08275 D3 0.00012 -0.00000 -0.00000 0.00000 -0.00000 0.00012 D4 3.13286 0.00000 0.00013 0.00003 0.00016 3.13301 D5 -2.88553 -0.00000 0.00086 -0.00041 0.00044 -2.88508 D6 -0.78641 -0.00001 0.00092 -0.00047 0.00044 -0.78596 D7 1.28724 -0.00001 0.00082 -0.00050 0.00032 1.28755 D8 0.00254 -0.00000 0.00006 -0.00016 -0.00010 0.00244 D9 3.13681 -0.00000 -0.00002 -0.00001 -0.00003 3.13678 D10 -0.00478 0.00000 -0.00005 0.00012 0.00008 -0.00471 D11 3.13792 -0.00000 -0.00000 0.00000 -0.00000 3.13792 D12 -0.00370 -0.00000 0.00001 -0.00004 -0.00002 -0.00372 D13 -3.11327 -0.00000 0.00008 -0.00003 0.00006 -3.11321 D14 0.00069 0.00000 -0.00005 0.00012 0.00008 0.00077 D15 -3.13371 -0.00000 0.00003 -0.00003 0.00001 -3.13371 D16 0.00564 -0.00000 0.00002 -0.00006 -0.00004 0.00560 D17 -3.13701 0.00000 -0.00002 0.00005 0.00004 -3.13697 D18 3.11179 -0.00000 -0.00005 -0.00007 -0.00012 3.11166 D19 -0.03086 0.00000 -0.00009 0.00004 -0.00005 -0.03091 D20 1.78396 -0.00000 -0.00015 0.00005 -0.00010 1.78386 D21 -0.33233 0.00000 -0.00018 0.00004 -0.00014 -0.33246 D22 -2.40893 -0.00000 -0.00009 -0.00001 -0.00010 -2.40902 D23 -1.31872 -0.00000 -0.00007 0.00007 -0.00000 -1.31872 D24 2.84818 0.00000 -0.00010 0.00006 -0.00004 2.84814 D25 0.77158 -0.00000 -0.00000 0.00000 -0.00000 0.77158 D26 0.01060 -0.00000 -0.00012 0.00002 -0.00010 0.01051 D27 -3.08031 -0.00000 -0.00029 0.00007 -0.00022 -3.08053 D28 -0.01072 0.00000 0.00012 -0.00002 0.00010 -0.01062 D29 3.14153 0.00000 0.00003 -0.00001 0.00002 3.14155 D30 1.13886 -0.00001 -0.00001 -0.00016 -0.00017 1.13869 D31 -0.97302 -0.00001 -0.00008 -0.00015 -0.00023 -0.97326 D32 -3.02261 0.00001 0.00003 -0.00003 -0.00000 -3.02261 D33 -3.05271 -0.00000 -0.00006 -0.00010 -0.00016 -3.05287 D34 1.11859 -0.00001 -0.00012 -0.00010 -0.00022 1.11837 D35 -0.93099 0.00001 -0.00002 0.00003 0.00001 -0.93098 D36 -0.96594 0.00000 -0.00004 -0.00007 -0.00011 -0.96605 D37 -3.07782 -0.00001 -0.00011 -0.00007 -0.00017 -3.07799 D38 1.15578 0.00001 0.00000 0.00006 0.00006 1.15584 D39 -0.04682 -0.00000 0.00044 -0.00036 0.00009 -0.04673 D40 -3.13109 -0.00000 0.00027 -0.00016 0.00012 -3.13097 D41 1.99522 -0.00000 0.00053 -0.00036 0.00017 1.99539 D42 -1.08905 0.00000 0.00036 -0.00016 0.00020 -1.08885 D43 -2.18347 -0.00001 0.00048 -0.00042 0.00006 -2.18341 D44 1.01544 -0.00001 0.00032 -0.00023 0.00009 1.01553 D45 0.10787 -0.00000 -0.00069 0.00003 -0.00066 0.10721 D46 -3.02562 0.00000 -0.00050 0.00007 -0.00043 -3.02605 D47 -1.94192 -0.00001 -0.00075 -0.00007 -0.00082 -1.94274 D48 1.20779 -0.00001 -0.00057 -0.00003 -0.00060 1.20719 D49 2.24137 0.00000 -0.00072 0.00005 -0.00066 2.24070 D50 -0.89211 0.00000 -0.00053 0.00009 -0.00044 -0.89255 D51 -3.10910 0.00000 -0.00016 0.00013 -0.00003 -3.10914 D52 -0.03113 -0.00000 0.00002 -0.00005 -0.00003 -0.03115 D53 -0.02281 0.00000 0.00000 -0.00007 -0.00006 -0.02287 D54 3.05517 -0.00000 0.00019 -0.00025 -0.00006 3.05511 D55 0.05879 -0.00000 0.00016 0.00001 0.00017 0.05896 D56 -3.12435 -0.00000 0.00038 -0.00024 0.00014 -3.12422 D57 -3.02641 -0.00000 -0.00001 0.00021 0.00020 -3.02620 D58 0.07363 -0.00000 0.00021 -0.00004 0.00017 0.07380 D59 3.14092 0.00000 -0.00021 0.00011 -0.00010 3.14082 D60 -0.05861 0.00000 -0.00015 0.00008 -0.00008 -0.05869 D61 0.06050 0.00000 -0.00039 0.00028 -0.00011 0.06038 D62 -3.13904 0.00000 -0.00034 0.00025 -0.00009 -3.13913 D63 -3.11004 -0.00000 0.00016 -0.00002 0.00014 -3.10990 D64 0.09280 -0.00000 0.00024 -0.00005 0.00019 0.09300 D65 0.09029 -0.00000 0.00011 0.00001 0.00012 0.09041 D66 -2.99005 -0.00000 0.00019 -0.00002 0.00017 -2.98988 D67 -0.03941 -0.00000 0.00010 -0.00011 -0.00001 -0.03942 D68 3.03799 -0.00000 0.00001 -0.00008 -0.00007 3.03792 D69 3.05695 0.00000 -0.00004 -0.00013 -0.00017 3.05678 D70 -0.04217 0.00000 -0.00026 0.00013 -0.00013 -0.04230 D71 0.07788 0.00001 -0.00003 0.00026 0.00023 0.07811 D72 -3.12117 0.00001 0.00016 0.00020 0.00036 -3.12081 D73 -3.07170 0.00000 -0.00021 0.00022 0.00001 -3.07169 D74 0.01244 0.00000 -0.00002 0.00016 0.00014 0.01258 D75 0.00596 0.00000 -0.00007 0.00001 -0.00005 0.00591 D76 3.13624 0.00000 0.00003 -0.00000 0.00003 3.13627 D77 -3.12592 -0.00000 -0.00021 -0.00002 -0.00023 -3.12614 D78 0.00437 -0.00000 -0.00011 -0.00003 -0.00014 0.00423 D79 -3.06538 -0.00001 -0.00132 -0.00042 -0.00173 -3.06711 D80 0.07583 -0.00001 -0.00130 -0.00037 -0.00167 0.07416 D81 0.08811 -0.00001 -0.00142 -0.00040 -0.00182 0.08629 D82 -3.05386 -0.00001 -0.00140 -0.00035 -0.00176 -3.05562 D83 -3.13883 0.00000 -0.00003 0.00003 -0.00000 -3.13883 D84 0.00932 -0.00000 -0.00014 -0.00001 -0.00015 0.00917 D85 0.00315 -0.00000 -0.00005 -0.00002 -0.00007 0.00308 D86 -3.13189 -0.00000 -0.00016 -0.00005 -0.00021 -3.13210 D87 3.13913 -0.00000 0.00002 -0.00002 -0.00000 3.13913 D88 -0.00124 -0.00000 0.00003 -0.00003 -0.00001 -0.00125 D89 -0.00283 0.00000 0.00004 0.00003 0.00006 -0.00277 D90 3.13998 0.00000 0.00004 0.00001 0.00006 3.14004 D91 -0.00118 0.00000 0.00002 0.00001 0.00003 -0.00115 D92 -3.14056 -0.00000 -0.00002 -0.00000 -0.00002 -3.14058 D93 3.13400 0.00000 0.00013 0.00004 0.00017 3.13417 D94 -0.00538 0.00000 0.00009 0.00003 0.00012 -0.00526 D95 -0.00114 0.00000 0.00001 0.00001 0.00002 -0.00112 D96 3.14135 0.00000 -0.00001 0.00000 -0.00001 3.14134 D97 3.13825 0.00000 0.00005 0.00002 0.00007 3.13831 D98 -0.00244 0.00000 0.00003 0.00001 0.00004 -0.00240 D99 0.00146 -0.00000 -0.00002 -0.00001 -0.00003 0.00143 D100 -3.14094 -0.00000 -0.00000 -0.00001 -0.00001 -3.14096 D101 -3.14104 -0.00000 0.00000 0.00000 0.00000 -3.14104 D102 -0.00026 -0.00000 0.00002 -0.00000 0.00002 -0.00024 D103 0.00055 -0.00000 -0.00000 -0.00001 -0.00002 0.00054 D104 3.14091 0.00000 -0.00001 -0.00000 -0.00001 3.14090 D105 -3.14023 -0.00000 -0.00002 -0.00001 -0.00003 -3.14026 D106 0.00013 -0.00000 -0.00003 0.00001 -0.00002 0.00011 Item Value Threshold Converged? Maximum Force 0.000049 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.008704 0.000006 NO RMS Displacement 0.001483 0.000004 NO Predicted change in Energy=-6.470953D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.182944 5.349189 7.721397 2 9 0 -0.343176 7.428405 1.449059 3 9 0 2.950800 10.165654 4.810402 4 8 0 2.715093 5.927755 5.037571 5 1 0 1.767209 5.743238 4.989676 6 7 0 5.181265 6.076231 1.633411 7 7 0 4.920822 8.141187 2.522948 8 7 0 4.750015 7.189997 3.468903 9 7 0 1.878061 7.721269 8.749013 10 7 0 -0.092427 9.156744 15.952663 11 6 0 5.176896 7.422584 1.444804 12 6 0 4.904705 5.969097 2.919878 13 6 0 4.410890 7.543759 4.824468 14 6 0 2.909212 7.320136 5.133259 15 6 0 2.011371 8.105002 4.116877 16 6 0 1.195147 7.405067 3.222384 17 6 0 0.436642 8.116591 2.303804 18 6 0 0.412762 9.513810 2.293018 19 6 0 1.252346 10.189399 3.155696 20 6 0 2.047749 9.497644 4.026511 21 6 0 2.557245 7.840402 6.470527 22 6 0 2.198129 7.118268 7.594756 23 6 0 1.750347 5.497605 9.347043 24 6 0 1.634565 6.841136 9.730396 25 6 0 1.266737 7.315675 11.073923 26 6 0 1.091437 6.428362 12.144856 27 6 0 0.741673 6.897560 13.401339 28 6 0 0.562481 8.272764 13.604983 29 6 0 0.737999 9.169401 12.541240 30 6 0 1.087235 8.689690 11.289411 31 6 0 0.201329 8.760593 14.899766 32 1 0 5.373913 7.888093 0.488486 33 1 0 4.808188 5.056370 3.489592 34 1 0 1.175918 6.322559 3.180871 35 1 0 -0.306618 10.017391 1.648102 36 1 0 2.570974 8.917726 6.599285 37 1 0 1.590884 4.615222 9.951762 38 1 0 1.232096 5.361317 12.010234 39 1 0 0.608425 6.206139 14.226062 40 1 0 0.599353 10.233088 12.701466 41 1 0 1.224500 9.375171 10.460761 42 1 0 4.668420 8.591410 4.965066 43 1 0 4.991446 6.927300 5.515328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.074365 0.000000 3 F 5.679950 5.444395 0.000000 4 O 2.796577 4.947967 4.250524 0.000000 5 H 2.791130 4.453031 4.581571 0.966863 0.000000 6 N 6.825108 5.690502 5.638407 4.206228 4.799082 7 N 6.505005 5.419499 3.634818 4.010966 4.666925 8 N 5.297370 5.484268 3.727108 2.862670 3.647327 9 N 2.603020 7.636032 4.757987 4.206200 4.249412 10 N 9.350323 14.608373 11.594356 11.723812 11.631739 11 C 7.256606 5.520077 4.879261 4.604668 5.197335 12 C 5.553994 5.642087 5.000293 3.046430 3.765496 13 C 4.262872 5.831624 3.001066 2.352150 3.202846 14 C 3.333250 4.915595 2.864078 1.409100 1.952279 15 C 4.540541 3.622005 2.368500 2.466436 2.529689 16 C 5.044154 2.347693 3.636614 2.790625 2.492439 17 C 6.329170 1.346219 4.099108 4.178017 3.823235 18 C 7.067171 2.373315 3.633697 5.068835 4.829462 19 C 6.718577 3.616820 2.371363 4.882899 4.837037 20 C 5.556990 4.079403 1.369754 3.769841 3.886123 21 C 2.812636 5.813546 2.884042 2.395099 2.686107 22 C 1.773671 6.657627 4.195915 2.867711 2.977052 23 C 1.688755 8.395771 6.619130 4.437038 4.364317 24 C 2.561778 8.534453 6.082042 4.901471 4.867997 25 C 3.993236 9.759228 7.084500 6.360943 6.304053 26 C 4.682200 10.837817 8.439123 7.307556 7.219602 27 C 6.061061 12.013146 9.453299 8.647978 8.552207 28 C 6.766815 12.218824 9.307618 9.139659 9.059436 29 C 6.317656 11.279915 8.102768 8.409650 8.356074 30 C 5.009017 10.023444 6.901369 7.025931 6.987889 31 C 8.191060 13.527480 10.551258 10.564416 10.476941 32 H 8.303211 5.815421 5.453231 5.621959 6.153814 33 H 4.988568 6.027178 5.594570 2.745286 3.459710 34 H 4.751624 2.555330 4.535963 2.443822 1.989225 35 H 8.054498 2.596883 4.542345 6.111003 5.808206 36 H 3.760872 6.102063 2.213977 3.376337 3.648870 37 H 2.421523 9.162453 7.687018 5.209210 5.091739 38 H 4.392992 10.876246 8.824578 7.151095 7.051272 39 H 6.747158 12.870558 10.479462 9.431008 9.320293 40 H 7.152715 11.634916 8.234242 9.041435 8.999686 41 H 4.962990 9.351913 5.960832 6.596782 6.589252 42 H 4.928179 6.231451 2.335034 3.303907 4.065675 43 H 3.904466 6.726354 3.892056 2.531625 3.474768 6 7 8 9 10 6 N 0.000000 7 N 2.263438 0.000000 8 N 2.189859 1.352319 0.000000 9 N 8.015554 6.942522 6.034064 0.000000 10 N 15.567350 14.370848 13.533721 7.604997 0.000000 11 C 1.359507 1.320742 2.081658 8.020162 15.532258 12 C 1.320213 2.208119 1.347574 6.797757 14.317329 13 C 3.595826 2.431860 1.441426 4.674268 12.112733 14 C 4.354132 3.396236 2.485070 3.781251 11.377279 15 C 4.509074 3.317653 2.959269 4.649915 12.067227 16 C 4.492191 3.861572 3.569889 5.577632 12.914574 17 C 5.208066 4.489600 4.563027 6.616243 13.698656 18 C 5.915290 4.718005 5.059108 6.858583 13.673646 19 C 5.888286 4.248913 4.618246 6.145599 12.908802 20 C 5.220337 3.515001 3.596999 5.048398 12.121454 21 C 5.778882 4.610895 3.773727 2.380542 9.932996 22 C 6.747042 5.846593 4.851796 1.341031 8.902620 23 C 8.462040 7.975506 6.812835 2.306216 7.772988 24 C 8.872730 8.027261 7.002430 1.340536 6.860113 25 C 10.294805 9.335575 8.365724 2.437915 5.388782 26 C 11.284555 10.496622 9.446557 3.717814 4.831666 27 C 12.604312 11.719696 10.714737 4.859425 3.508403 28 C 13.018313 11.908986 11.020342 5.061161 2.592668 29 C 12.177481 10.905017 10.115414 4.216374 3.511065 30 C 10.808774 9.583742 8.765008 2.831407 4.832770 31 C 14.422266 13.260577 12.402497 6.459365 1.162678 32 H 2.151931 2.099615 3.124015 8.971349 16.450869 33 H 2.150515 3.234684 2.134520 6.583983 14.005614 34 H 4.300944 4.214804 3.689116 5.783909 13.143819 35 H 6.756465 5.622422 6.072809 7.776112 14.332028 36 H 6.288690 4.768786 4.187189 2.555967 9.728130 37 H 9.177165 8.871764 7.657482 3.343143 7.711664 38 H 11.125893 10.551917 9.416695 4.077034 5.630486 39 H 13.397858 12.621570 11.568803 5.822857 3.489759 40 H 12.679718 11.254038 10.570176 4.854505 3.493902 41 H 10.220621 8.842759 8.129595 2.468322 5.651814 42 H 4.205837 2.496067 2.051614 4.781370 11.988017 43 H 3.978647 3.229992 2.077295 4.558538 11.821766 11 12 13 14 15 11 C 0.000000 12 C 2.088673 0.000000 13 C 3.467503 2.520095 0.000000 14 C 4.331003 3.272057 1.549321 0.000000 15 C 4.198359 3.790288 2.563859 1.566897 0.000000 16 C 4.360553 3.989278 3.595401 2.568399 1.398659 17 C 4.867190 4.995485 4.740942 3.841062 2.401486 18 C 5.271591 5.756344 5.125853 4.371662 2.804773 19 C 5.097500 5.586259 4.445291 3.858579 2.417582 20 C 4.556605 4.673059 3.168413 2.590087 1.396045 21 C 5.682872 4.649673 2.496700 1.477445 2.430568 22 C 6.840144 5.522738 3.570973 2.570089 3.619968 23 C 8.825653 7.175007 5.631955 4.735036 5.849896 24 C 9.029796 7.605092 5.680650 4.794563 5.766363 25 C 10.393301 9.029758 6.999529 6.163541 7.041165 26 C 11.496546 9.992605 8.114860 7.298086 8.252627 27 C 12.763447 11.316090 9.351119 8.557917 9.448348 28 C 13.034017 11.761516 9.614528 8.842215 9.599562 29 C 12.078330 10.962390 8.699506 7.938018 8.586287 30 C 10.735323 9.592903 7.359030 6.564563 7.255421 31 C 14.407725 13.169355 10.986934 10.236807 10.953390 32 H 1.081692 3.132789 4.454965 5.288784 4.951662 33 H 3.148980 1.080259 2.850762 3.381181 4.184474 34 H 4.497978 3.754585 3.828549 2.794868 2.179723 35 H 6.069867 6.720416 6.201858 5.455553 3.889107 36 H 5.966151 5.261060 2.902249 2.194523 2.671335 37 H 9.649306 7.890614 6.543539 5.680891 6.811847 38 H 11.464666 9.823035 8.154938 7.344554 8.392864 39 H 13.627590 12.097272 10.229268 9.445299 10.381212 40 H 12.472581 11.506396 9.154639 8.431993 8.956435 41 H 10.036010 9.055946 6.728666 5.953461 6.517466 42 H 3.743922 3.333940 1.087963 2.176979 2.831241 43 H 4.104737 2.768038 1.092865 2.153136 3.496211 16 17 18 19 20 16 C 0.000000 17 C 1.387583 0.000000 18 C 2.433648 1.397465 0.000000 19 C 2.785718 2.384874 1.380411 0.000000 20 C 2.398421 2.733256 2.382948 1.367301 0.000000 21 C 3.548980 4.683462 4.985045 4.267160 2.996539 22 C 4.495093 5.665126 6.085604 5.480110 4.291435 23 C 6.438796 7.628376 8.226682 7.784197 6.663093 24 C 6.547161 7.629945 7.996910 7.388074 6.305716 25 C 7.852374 8.845649 9.092049 8.423587 7.418691 26 C 8.976370 10.006257 10.345980 9.745578 8.731698 27 C 10.201682 11.168453 11.416993 10.773588 9.815990 28 C 10.437985 11.302959 11.380824 10.645986 9.770030 29 C 9.495416 10.295839 10.259164 9.454808 8.621125 30 C 8.169383 9.027338 9.059203 8.272467 7.370555 31 C 11.797727 12.614609 12.630999 11.877260 11.053514 32 H 5.016931 5.265381 5.523795 5.421931 5.115823 33 H 4.317620 5.466394 6.373408 6.253278 5.256731 34 H 1.083475 2.129396 3.399231 3.867678 3.399465 35 H 3.399691 2.143693 1.089504 2.175499 3.386740 36 H 3.947720 4.862957 4.853569 3.900544 2.688724 37 H 7.295503 8.490178 9.167360 8.796169 7.691252 38 H 9.022448 10.121218 10.598999 10.085318 9.028528 39 H 11.084340 12.075577 12.384526 11.782784 10.813718 40 H 9.909877 10.612135 10.434940 9.568179 8.825734 41 H 7.501751 8.291000 8.209150 7.350355 6.487858 42 H 4.063000 5.021525 5.108941 4.182936 2.927467 43 H 4.460688 5.698643 6.167468 5.494545 4.181937 21 22 23 24 25 21 C 0.000000 22 C 1.383594 0.000000 23 C 3.796594 2.428491 0.000000 24 C 3.532225 2.226065 1.401942 0.000000 25 C 4.809574 3.607085 2.553698 1.471580 0.000000 26 C 6.028305 4.733302 3.021296 2.508981 1.401768 27 C 7.226438 5.990524 4.406202 3.778394 2.422267 28 C 7.420680 6.334907 5.219444 4.267476 2.796116 29 C 6.475295 5.550390 4.970899 3.758390 2.422578 30 C 5.109193 4.165805 3.794986 2.479365 1.402346 31 C 8.800521 7.749040 6.624144 5.697444 4.226105 32 H 6.612163 7.821592 9.865023 10.024557 11.368730 33 H 4.658707 5.283578 6.622296 7.225296 8.669971 34 H 3.877338 4.600049 6.247575 6.586013 7.955803 35 H 6.016375 7.073992 9.161509 8.898329 9.930801 36 H 1.085078 2.089982 4.463275 3.872072 4.928487 37 H 4.842999 3.491341 1.081533 2.237320 2.942237 38 H 6.212104 4.849386 2.716569 2.747636 2.167347 39 H 8.161926 6.879924 5.060715 4.654803 3.405940 40 H 6.955781 6.191662 5.916227 4.626474 3.406699 41 H 4.478134 3.775652 4.068465 2.668880 2.149250 42 H 2.699534 3.897146 6.106431 5.914059 7.107536 43 H 2.769747 3.487564 5.218313 5.389144 6.702407 26 27 28 29 30 26 C 0.000000 27 C 1.386085 0.000000 28 C 2.411138 1.401701 0.000000 29 C 2.792012 2.429206 1.402253 0.000000 30 C 2.417728 2.791305 2.410616 1.385339 0.000000 31 C 3.717677 2.451152 1.429990 2.453117 3.718134 32 H 12.503654 13.754292 13.976421 12.976992 11.648096 33 H 9.518938 10.870567 11.432075 10.743174 9.374629 34 H 8.965008 10.245836 10.622699 9.793508 8.447461 35 H 11.181123 12.205360 12.114704 10.975917 9.831604 36 H 6.256142 7.327710 7.316408 6.223340 4.924506 37 H 2.889045 4.222535 5.270792 5.307857 4.317899 38 H 1.084663 2.129726 3.386463 3.876545 3.408613 39 H 2.148046 1.084429 2.158423 3.411208 3.875720 40 H 3.876584 3.411132 2.158836 1.084585 2.148024 41 H 3.396699 3.875394 3.397015 2.146490 1.084152 42 H 8.308006 9.458285 9.571229 8.554571 7.268554 43 H 7.707765 8.958271 9.320328 8.513652 7.189500 31 32 33 34 35 31 C 0.000000 32 H 15.336292 0.000000 33 H 12.850544 4.164773 0.000000 34 H 12.009427 5.227140 3.859006 0.000000 35 H 13.320816 6.176330 7.359623 4.266037 0.000000 36 H 8.633533 6.801358 5.439244 4.512940 5.831296 37 H 6.602856 10.704045 7.232240 6.995153 10.086362 38 H 4.578969 12.501596 9.245688 8.881711 11.463875 39 H 2.672984 14.637617 11.585842 11.060373 13.174521 40 H 2.675665 13.321123 11.374151 10.308560 11.092527 41 H 4.596668 10.902994 8.949416 7.894150 8.967704 42 H 10.894117 4.586082 3.833154 4.530851 6.147086 43 H 10.694572 5.132109 2.763615 4.513718 7.250764 36 37 38 39 40 36 H 0.000000 37 H 5.541770 0.000000 38 H 6.612034 2.218713 0.000000 39 H 8.328987 4.665391 2.452057 0.000000 40 H 6.546303 6.332805 4.961080 4.305902 0.000000 41 H 4.115002 4.801086 4.302552 4.959819 2.479434 42 H 2.678886 7.081556 8.477983 10.389375 8.894059 43 H 3.315937 6.049088 7.666082 9.777925 9.047613 41 42 43 41 H 0.000000 42 H 6.532803 0.000000 43 H 6.681262 1.782245 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3150434 0.0583427 0.0551994 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4053217832 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-76523.chk" B after Tr= 0.001681 -0.001001 0.000602 Rot= 1.000000 0.000017 -0.000005 -0.000063 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37276875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3276. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 2155 1857. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2528. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2681 592. Error on total polarization charges = 0.00858 SCF Done: E(RAPF) = -1753.54146634 A.U. after 8 cycles NFock= 8 Conv=0.35D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000012382 -0.000000138 -0.000026337 2 9 -0.000001961 0.000010221 0.000011044 3 9 -0.000003968 0.000005484 0.000006756 4 8 0.000021086 0.000031793 -0.000014725 5 1 -0.000023285 -0.000006237 0.000011903 6 7 0.000001230 0.000003920 0.000012885 7 7 -0.000002729 0.000011658 0.000012561 8 7 -0.000005893 0.000016056 0.000002795 9 7 -0.000011057 -0.000001878 0.000001908 10 7 0.000001336 -0.000002889 -0.000009399 11 6 -0.000006411 -0.000028022 0.000008030 12 6 0.000002880 -0.000003617 -0.000021798 13 6 0.000015578 0.000011419 -0.000015659 14 6 0.000031679 -0.000065932 0.000020519 15 6 -0.000030386 0.000048243 -0.000027560 16 6 -0.000014177 -0.000024399 0.000007844 17 6 0.000011309 -0.000008450 0.000001423 18 6 -0.000000274 0.000013256 0.000001152 19 6 -0.000009442 -0.000021975 -0.000015082 20 6 0.000006552 -0.000004682 0.000010454 21 6 -0.000006144 0.000025687 -0.000002868 22 6 -0.000007367 -0.000002756 0.000001871 23 6 -0.000006514 0.000003696 0.000038160 24 6 0.000007862 -0.000009723 -0.000025480 25 6 0.000005215 -0.000009235 0.000000038 26 6 -0.000008841 0.000009318 0.000019284 27 6 0.000007874 -0.000011026 -0.000020643 28 6 -0.000004376 0.000011127 0.000006529 29 6 0.000005038 -0.000014585 -0.000010724 30 6 0.000001326 0.000019703 0.000012993 31 6 0.000006052 0.000001225 0.000010325 32 1 -0.000002314 0.000001095 0.000001833 33 1 -0.000000542 -0.000004404 -0.000009138 34 1 0.000005851 0.000001054 -0.000006899 35 1 0.000002086 0.000004790 0.000001553 36 1 0.000004754 -0.000002474 -0.000000516 37 1 0.000003303 0.000001920 0.000000319 38 1 -0.000000942 -0.000002088 -0.000000487 39 1 0.000001199 -0.000001559 0.000003719 40 1 0.000000613 0.000003943 0.000001750 41 1 0.000001136 -0.000002267 0.000000512 42 1 -0.000008297 -0.000001529 0.000000772 43 1 -0.000001420 -0.000005744 -0.000001617 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065932 RMS 0.000013807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033647 RMS 0.000006620 Search for a local minimum. Step number 13 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 DE= -7.88D-08 DEPred=-6.47D-08 R= 1.22D+00 Trust test= 1.22D+00 RLast= 4.04D-03 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00138 0.00265 0.00858 0.01036 0.01173 Eigenvalues --- 0.01186 0.01480 0.01552 0.01706 0.01730 Eigenvalues --- 0.01785 0.01822 0.01982 0.02020 0.02063 Eigenvalues --- 0.02064 0.02084 0.02127 0.02133 0.02169 Eigenvalues --- 0.02172 0.02180 0.02199 0.02206 0.02239 Eigenvalues --- 0.02253 0.02287 0.02314 0.02358 0.02427 Eigenvalues --- 0.02501 0.02519 0.02544 0.03549 0.04420 Eigenvalues --- 0.05505 0.06254 0.06642 0.06907 0.07424 Eigenvalues --- 0.08031 0.08361 0.09542 0.12459 0.13044 Eigenvalues --- 0.15770 0.15962 0.15988 0.16000 0.16000 Eigenvalues --- 0.16002 0.16004 0.16050 0.16076 0.16091 Eigenvalues --- 0.16456 0.17582 0.20434 0.22039 0.22058 Eigenvalues --- 0.22574 0.22993 0.23552 0.23668 0.23746 Eigenvalues --- 0.23891 0.24043 0.24660 0.24945 0.24985 Eigenvalues --- 0.25004 0.25056 0.25378 0.25838 0.25859 Eigenvalues --- 0.27700 0.27986 0.31035 0.32698 0.34316 Eigenvalues --- 0.34428 0.34820 0.34950 0.35206 0.35312 Eigenvalues --- 0.35360 0.35379 0.35444 0.35517 0.35728 Eigenvalues --- 0.35808 0.35872 0.36302 0.36750 0.38311 Eigenvalues --- 0.40268 0.41130 0.41297 0.41853 0.42361 Eigenvalues --- 0.43562 0.44026 0.44427 0.45401 0.46121 Eigenvalues --- 0.46543 0.46615 0.46865 0.47264 0.48884 Eigenvalues --- 0.48949 0.50211 0.51498 0.52084 0.53656 Eigenvalues --- 0.53858 0.54185 0.54745 0.56180 0.57621 Eigenvalues --- 0.60759 0.70390 1.26349 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.50014335D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.05795 -0.46769 -0.59025 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00229828 RMS(Int)= 0.00000177 Iteration 2 RMS(Cart)= 0.00000297 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 3.35175 0.00000 -0.00018 0.00004 -0.00013 3.35162 R2 3.19128 0.00003 -0.00009 0.00011 0.00002 3.19130 R3 2.54399 -0.00001 0.00006 -0.00004 0.00002 2.54400 R4 2.58846 0.00000 -0.00009 -0.00002 -0.00011 2.58835 R5 1.82711 0.00002 0.00002 0.00002 0.00004 1.82715 R6 2.66281 -0.00002 -0.00017 -0.00000 -0.00017 2.66265 R7 2.56909 -0.00001 -0.00001 -0.00002 -0.00003 2.56906 R8 2.49484 -0.00002 0.00007 -0.00004 0.00004 2.49488 R9 2.55551 -0.00001 -0.00001 -0.00001 -0.00001 2.55550 R10 2.49584 0.00001 0.00001 0.00001 0.00002 2.49586 R11 2.54655 0.00002 -0.00007 0.00004 -0.00003 2.54652 R12 2.72390 -0.00001 0.00006 -0.00003 0.00003 2.72393 R13 2.53418 -0.00000 0.00001 -0.00002 -0.00001 2.53417 R14 2.53325 -0.00000 0.00001 0.00002 0.00003 2.53327 R15 2.19714 -0.00001 -0.00001 -0.00000 -0.00001 2.19713 R16 2.04410 -0.00000 0.00002 -0.00001 0.00001 2.04411 R17 2.04139 -0.00000 0.00002 -0.00001 0.00001 2.04140 R18 2.92779 0.00000 -0.00002 0.00000 -0.00002 2.92777 R19 2.05595 -0.00000 0.00002 -0.00001 0.00001 2.05596 R20 2.06522 0.00000 0.00003 -0.00000 0.00002 2.06524 R21 2.96101 0.00003 0.00006 0.00013 0.00018 2.96119 R22 2.79197 0.00000 -0.00010 0.00001 -0.00009 2.79187 R23 2.64308 0.00001 0.00004 -0.00000 0.00003 2.64312 R24 2.63814 -0.00001 -0.00002 -0.00001 -0.00003 2.63812 R25 2.62215 -0.00000 -0.00001 0.00000 -0.00001 2.62214 R26 2.04747 -0.00000 0.00002 -0.00001 0.00001 2.04748 R27 2.64083 0.00000 -0.00007 0.00004 -0.00002 2.64080 R28 2.60860 -0.00002 0.00002 -0.00006 -0.00004 2.60856 R29 2.05886 -0.00000 0.00002 -0.00001 0.00001 2.05887 R30 2.58382 -0.00000 0.00009 -0.00004 0.00005 2.58387 R31 2.61461 0.00000 0.00004 0.00001 0.00005 2.61467 R32 2.05050 -0.00000 0.00003 -0.00001 0.00001 2.05051 R33 2.64929 -0.00001 0.00006 -0.00005 0.00000 2.64929 R34 2.04380 -0.00000 0.00002 -0.00001 0.00001 2.04381 R35 2.78088 0.00001 -0.00005 0.00004 -0.00001 2.78088 R36 2.64896 0.00000 -0.00001 0.00001 0.00000 2.64896 R37 2.65005 0.00001 -0.00004 0.00003 -0.00001 2.65004 R38 2.61932 -0.00002 0.00003 -0.00003 -0.00000 2.61932 R39 2.04972 0.00000 0.00001 -0.00000 0.00000 2.04972 R40 2.64883 0.00001 -0.00004 0.00002 -0.00002 2.64881 R41 2.04927 0.00000 0.00001 0.00000 0.00001 2.04929 R42 2.64988 -0.00000 -0.00003 0.00000 -0.00002 2.64985 R43 2.70229 -0.00000 0.00005 -0.00002 0.00003 2.70232 R44 2.61791 -0.00001 0.00004 -0.00002 0.00002 2.61793 R45 2.04957 0.00000 0.00000 0.00001 0.00001 2.04958 R46 2.04875 -0.00000 0.00001 -0.00001 0.00000 2.04875 A1 1.55406 -0.00000 0.00004 -0.00001 0.00003 1.55409 A2 1.90392 0.00000 0.00002 0.00000 0.00002 1.90394 A3 1.78736 -0.00000 -0.00001 -0.00000 -0.00001 1.78735 A4 1.78524 -0.00001 -0.00001 0.00000 -0.00001 1.78523 A5 1.91534 0.00000 0.00004 -0.00002 0.00002 1.91536 A6 2.11172 -0.00001 0.00006 -0.00003 0.00004 2.11176 A7 2.25559 0.00001 -0.00011 0.00005 -0.00005 2.25553 A8 1.95870 0.00000 0.00000 0.00001 0.00001 1.95871 A9 2.01108 0.00001 0.00000 0.00001 0.00001 2.01109 A10 2.15107 -0.00000 -0.00002 0.00001 -0.00001 2.15106 A11 2.12100 -0.00001 0.00002 -0.00002 0.00000 2.12101 A12 1.92573 0.00000 -0.00002 0.00002 -0.00001 1.92572 A13 2.21578 -0.00001 0.00001 -0.00005 -0.00004 2.21574 A14 2.14167 0.00001 0.00001 0.00003 0.00004 2.14172 A15 1.96064 -0.00000 -0.00001 0.00001 0.00000 1.96064 A16 1.87777 0.00000 -0.00003 0.00002 -0.00001 1.87776 A17 1.90824 -0.00000 -0.00009 0.00004 -0.00006 1.90819 A18 1.92054 -0.00001 0.00008 -0.00006 0.00001 1.92056 A19 1.88334 -0.00000 0.00007 -0.00003 0.00004 1.88338 A20 1.91318 0.00000 -0.00001 0.00002 0.00001 1.91319 A21 1.83653 -0.00000 0.00009 0.00003 0.00012 1.83664 A22 1.95193 0.00000 0.00003 -0.00002 0.00000 1.95194 A23 1.95693 0.00000 0.00015 -0.00002 0.00013 1.95706 A24 1.93243 0.00000 -0.00006 -0.00000 -0.00006 1.93237 A25 1.93957 0.00001 0.00003 0.00006 0.00010 1.93967 A26 1.84858 -0.00001 -0.00024 -0.00005 -0.00028 1.84830 A27 2.09274 -0.00001 0.00001 -0.00006 -0.00005 2.09269 A28 2.12556 -0.00000 0.00001 -0.00001 0.00000 2.12556 A29 2.06351 0.00001 -0.00002 0.00007 0.00005 2.06356 A30 2.07804 -0.00001 -0.00001 -0.00002 -0.00003 2.07800 A31 2.13512 0.00001 0.00014 -0.00003 0.00011 2.13523 A32 2.06833 0.00001 -0.00012 0.00004 -0.00008 2.06825 A33 2.06557 0.00000 -0.00001 0.00001 0.00000 2.06557 A34 2.09014 -0.00001 0.00000 -0.00002 -0.00002 2.09012 A35 2.12603 0.00001 0.00001 0.00000 0.00001 2.12604 A36 2.06475 -0.00000 0.00005 -0.00007 -0.00002 2.06473 A37 2.06915 0.00001 -0.00002 0.00006 0.00004 2.06919 A38 2.14755 -0.00000 -0.00003 0.00001 -0.00003 2.14752 A39 2.09928 0.00001 -0.00009 0.00014 0.00006 2.09934 A40 2.05628 0.00001 -0.00002 0.00008 0.00005 2.05633 A41 2.09586 0.00000 -0.00001 0.00004 0.00004 2.09590 A42 2.13030 -0.00001 0.00003 -0.00012 -0.00009 2.13021 A43 2.23127 -0.00001 0.00009 -0.00005 0.00004 2.23131 A44 2.04206 0.00000 0.00000 0.00002 0.00002 2.04208 A45 2.00983 0.00000 -0.00010 0.00003 -0.00006 2.00977 A46 1.96599 0.00000 0.00002 -0.00000 0.00001 1.96601 A47 2.19052 -0.00000 0.00004 -0.00002 0.00001 2.19054 A48 2.12543 0.00000 -0.00004 0.00002 -0.00002 2.12541 A49 1.94830 -0.00001 0.00000 -0.00003 -0.00003 1.94828 A50 2.09937 0.00000 -0.00009 0.00002 -0.00007 2.09931 A51 2.23547 0.00000 0.00009 0.00000 0.00009 2.23556 A52 1.99765 0.00001 -0.00006 0.00003 -0.00002 1.99763 A53 2.09678 -0.00001 -0.00005 -0.00002 -0.00006 2.09672 A54 2.18870 -0.00000 0.00010 -0.00002 0.00008 2.18878 A55 2.12309 0.00000 0.00001 0.00002 0.00003 2.12312 A56 2.08087 0.00000 0.00000 0.00000 0.00000 2.08087 A57 2.07922 -0.00001 -0.00001 -0.00002 -0.00003 2.07919 A58 2.10579 0.00000 0.00000 0.00002 0.00002 2.10581 A59 2.10793 -0.00000 0.00002 -0.00001 0.00001 2.10794 A60 2.06945 -0.00000 -0.00002 -0.00001 -0.00003 2.06942 A61 2.08986 0.00000 0.00001 0.00000 0.00001 2.08987 A62 2.09969 0.00000 -0.00001 0.00001 -0.00000 2.09969 A63 2.09363 -0.00000 -0.00000 -0.00001 -0.00001 2.09362 A64 2.09569 -0.00000 -0.00001 -0.00001 -0.00002 2.09567 A65 2.09269 0.00000 0.00001 0.00000 0.00002 2.09271 A66 2.09480 0.00000 -0.00000 0.00001 0.00001 2.09480 A67 2.08935 0.00000 -0.00000 0.00001 0.00001 2.08936 A68 2.09328 -0.00000 -0.00000 -0.00001 -0.00001 2.09327 A69 2.10055 -0.00000 0.00000 -0.00001 -0.00000 2.10055 A70 2.10645 -0.00000 0.00001 -0.00000 0.00001 2.10646 A71 2.07813 -0.00000 0.00002 -0.00001 0.00001 2.07813 A72 2.09861 0.00000 -0.00003 0.00001 -0.00002 2.09859 A73 3.14115 0.00000 0.00003 0.00001 0.00004 3.14119 A74 3.14146 -0.00001 0.00045 -0.00043 0.00002 3.14148 D1 -0.00604 0.00000 0.00002 0.00004 0.00006 -0.00598 D2 3.08275 -0.00000 0.00023 -0.00006 0.00017 3.08292 D3 0.00012 -0.00000 0.00008 -0.00006 0.00002 0.00014 D4 3.13301 0.00000 0.00025 0.00001 0.00026 3.13327 D5 -2.88508 -0.00001 0.00090 -0.00058 0.00031 -2.88477 D6 -0.78596 -0.00000 0.00090 -0.00058 0.00032 -0.78565 D7 1.28755 -0.00002 0.00072 -0.00067 0.00005 1.28760 D8 0.00244 0.00000 0.00007 -0.00002 0.00005 0.00249 D9 3.13678 0.00000 -0.00005 0.00005 -0.00000 3.13678 D10 -0.00471 -0.00000 -0.00002 -0.00005 -0.00007 -0.00477 D11 3.13792 -0.00000 -0.00005 0.00002 -0.00004 3.13788 D12 -0.00372 0.00000 0.00008 -0.00011 -0.00003 -0.00375 D13 -3.11321 -0.00000 0.00018 -0.00011 0.00007 -3.11314 D14 0.00077 -0.00000 -0.00009 0.00008 -0.00001 0.00076 D15 -3.13371 0.00000 0.00002 0.00001 0.00004 -3.13367 D16 0.00560 0.00000 -0.00004 0.00010 0.00006 0.00566 D17 -3.13697 0.00000 -0.00000 0.00004 0.00003 -3.13694 D18 3.11166 0.00000 -0.00015 0.00011 -0.00004 3.11162 D19 -0.03091 0.00000 -0.00011 0.00004 -0.00007 -0.03098 D20 1.78386 -0.00000 -0.00014 -0.00001 -0.00015 1.78371 D21 -0.33246 0.00000 -0.00021 0.00005 -0.00017 -0.33263 D22 -2.40902 -0.00000 -0.00013 -0.00001 -0.00014 -2.40916 D23 -1.31872 -0.00000 -0.00002 -0.00001 -0.00003 -1.31876 D24 2.84814 0.00000 -0.00009 0.00005 -0.00005 2.84809 D25 0.77158 -0.00000 -0.00001 -0.00001 -0.00002 0.77156 D26 0.01051 -0.00000 -0.00012 -0.00001 -0.00013 0.01038 D27 -3.08053 0.00000 -0.00032 0.00009 -0.00023 -3.08076 D28 -0.01062 -0.00000 0.00018 -0.00003 0.00014 -0.01047 D29 3.14155 -0.00000 0.00002 -0.00001 0.00001 3.14157 D30 1.13869 -0.00000 -0.00021 0.00030 0.00009 1.13878 D31 -0.97326 -0.00001 -0.00027 0.00031 0.00005 -0.97321 D32 -3.02261 0.00001 0.00004 0.00033 0.00037 -3.02224 D33 -3.05287 -0.00000 -0.00020 0.00029 0.00009 -3.05278 D34 1.11837 -0.00000 -0.00026 0.00030 0.00004 1.11842 D35 -0.93098 0.00001 0.00005 0.00032 0.00037 -0.93061 D36 -0.96605 -0.00000 -0.00013 0.00026 0.00013 -0.96592 D37 -3.07799 -0.00000 -0.00019 0.00028 0.00009 -3.07790 D38 1.15584 0.00001 0.00012 0.00029 0.00041 1.15625 D39 -0.04673 -0.00000 0.00021 -0.00008 0.00013 -0.04660 D40 -3.13097 -0.00000 0.00018 -0.00009 0.00009 -3.13088 D41 1.99539 -0.00000 0.00030 -0.00006 0.00024 1.99563 D42 -1.08885 -0.00000 0.00027 -0.00007 0.00020 -1.08865 D43 -2.18341 -0.00000 0.00016 -0.00002 0.00015 -2.18326 D44 1.01553 -0.00000 0.00013 -0.00002 0.00012 1.01565 D45 0.10721 0.00000 -0.00099 0.00015 -0.00084 0.10637 D46 -3.02605 0.00000 -0.00068 0.00018 -0.00050 -3.02655 D47 -1.94274 -0.00000 -0.00122 0.00008 -0.00113 -1.94387 D48 1.20719 -0.00000 -0.00091 0.00011 -0.00080 1.20639 D49 2.24070 -0.00000 -0.00102 0.00008 -0.00094 2.23976 D50 -0.89255 -0.00000 -0.00071 0.00011 -0.00060 -0.89316 D51 -3.10914 0.00000 -0.00010 0.00008 -0.00002 -3.10916 D52 -0.03115 -0.00000 -0.00003 -0.00009 -0.00012 -0.03127 D53 -0.02287 0.00000 -0.00007 0.00008 0.00001 -0.02286 D54 3.05511 -0.00000 0.00000 -0.00009 -0.00009 3.05502 D55 0.05896 -0.00001 0.00030 -0.00023 0.00007 0.05903 D56 -3.12422 -0.00000 0.00029 -0.00012 0.00016 -3.12405 D57 -3.02620 -0.00001 0.00027 -0.00023 0.00004 -3.02617 D58 0.07380 -0.00000 0.00026 -0.00012 0.00013 0.07393 D59 3.14082 0.00000 -0.00021 0.00014 -0.00007 3.14075 D60 -0.05869 0.00000 -0.00014 0.00000 -0.00014 -0.05883 D61 0.06038 0.00001 -0.00029 0.00031 0.00002 0.06040 D62 -3.13913 0.00000 -0.00022 0.00017 -0.00005 -3.13918 D63 -3.10990 -0.00000 0.00024 -0.00019 0.00005 -3.10985 D64 0.09300 -0.00000 0.00034 -0.00015 0.00019 0.09319 D65 0.09041 -0.00000 0.00018 -0.00005 0.00012 0.09053 D66 -2.98988 -0.00000 0.00027 -0.00001 0.00027 -2.98961 D67 -0.03942 0.00000 0.00001 0.00001 0.00002 -0.03940 D68 3.03792 -0.00000 -0.00009 -0.00003 -0.00012 3.03780 D69 3.05678 0.00001 -0.00024 0.00019 -0.00005 3.05673 D70 -0.04230 0.00000 -0.00023 0.00008 -0.00015 -0.04245 D71 0.07811 0.00001 0.00027 0.00021 0.00049 0.07859 D72 -3.12081 0.00000 0.00051 0.00010 0.00060 -3.12021 D73 -3.07169 0.00001 -0.00003 0.00018 0.00015 -3.07153 D74 0.01258 0.00000 0.00020 0.00007 0.00027 0.01285 D75 0.00591 0.00000 -0.00016 0.00007 -0.00009 0.00581 D76 3.13627 0.00000 -0.00000 0.00004 0.00004 3.13632 D77 -3.12614 -0.00000 -0.00035 -0.00001 -0.00036 -3.12650 D78 0.00423 -0.00000 -0.00019 -0.00003 -0.00023 0.00400 D79 -3.06711 -0.00001 -0.00255 -0.00026 -0.00281 -3.06993 D80 0.07416 -0.00001 -0.00246 -0.00026 -0.00272 0.07144 D81 0.08629 -0.00001 -0.00272 -0.00024 -0.00296 0.08334 D82 -3.05562 -0.00001 -0.00263 -0.00023 -0.00286 -3.05848 D83 -3.13883 0.00000 -0.00002 0.00001 -0.00001 -3.13884 D84 0.00917 -0.00000 -0.00023 -0.00001 -0.00023 0.00894 D85 0.00308 -0.00000 -0.00010 -0.00000 -0.00010 0.00298 D86 -3.13210 -0.00000 -0.00031 -0.00001 -0.00032 -3.13243 D87 3.13913 -0.00000 0.00001 -0.00001 0.00000 3.13913 D88 -0.00125 -0.00000 0.00000 -0.00001 -0.00001 -0.00126 D89 -0.00277 0.00000 0.00009 0.00000 0.00009 -0.00268 D90 3.14004 0.00000 0.00009 -0.00001 0.00008 3.14012 D91 -0.00115 0.00000 0.00005 -0.00000 0.00005 -0.00110 D92 -3.14058 -0.00000 -0.00003 0.00000 -0.00003 -3.14061 D93 3.13417 0.00000 0.00026 0.00001 0.00026 3.13443 D94 -0.00526 0.00000 0.00018 0.00001 0.00019 -0.00508 D95 -0.00112 0.00000 0.00001 0.00001 0.00002 -0.00110 D96 3.14134 0.00000 -0.00004 0.00002 -0.00002 3.14132 D97 3.13831 0.00000 0.00009 0.00000 0.00010 3.13841 D98 -0.00240 0.00000 0.00004 0.00001 0.00006 -0.00235 D99 0.00143 -0.00000 -0.00003 -0.00001 -0.00003 0.00140 D100 -3.14096 -0.00000 -0.00001 0.00000 -0.00001 -3.14097 D101 -3.14104 -0.00000 0.00003 -0.00002 0.00001 -3.14103 D102 -0.00024 -0.00000 0.00004 -0.00001 0.00003 -0.00021 D103 0.00054 -0.00000 -0.00003 0.00000 -0.00003 0.00051 D104 3.14090 0.00000 -0.00002 0.00001 -0.00001 3.14089 D105 -3.14026 -0.00000 -0.00004 -0.00000 -0.00004 -3.14030 D106 0.00011 0.00000 -0.00003 0.00000 -0.00003 0.00008 Item Value Threshold Converged? Maximum Force 0.000034 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.013636 0.000006 NO RMS Displacement 0.002298 0.000004 NO Predicted change in Energy=-7.104934D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184092 5.348914 7.721694 2 9 0 -0.344304 7.426947 1.451227 3 9 0 2.950826 10.165365 4.810452 4 8 0 2.716853 5.927393 5.037775 5 1 0 1.769008 5.742493 4.990118 6 7 0 5.181086 6.077546 1.632100 7 7 0 4.920005 8.142239 2.522063 8 7 0 4.750371 7.190836 3.468005 9 7 0 1.878944 7.721011 8.749055 10 7 0 -0.093899 9.157678 15.951778 11 6 0 5.175792 7.423903 1.443662 12 6 0 4.905373 5.970098 2.918743 13 6 0 4.411839 7.544180 4.823846 14 6 0 2.910458 7.319757 5.133450 15 6 0 2.011670 8.104394 4.117579 16 6 0 1.195113 7.404138 3.223615 17 6 0 0.435776 8.115404 2.305532 18 6 0 0.411274 9.512600 2.294859 19 6 0 1.251154 10.188469 3.156993 20 6 0 2.047523 9.497037 4.027224 21 6 0 2.558761 7.839998 6.470744 22 6 0 2.199368 7.117916 7.594952 23 6 0 1.750864 5.497395 9.347177 24 6 0 1.634944 6.840953 9.730400 25 6 0 1.266660 7.315697 11.073725 26 6 0 1.087549 6.428260 12.143926 27 6 0 0.737439 6.897679 13.400227 28 6 0 0.561675 8.273230 13.604446 29 6 0 0.740937 9.169979 12.541437 30 6 0 1.090501 8.690050 11.289772 31 6 0 0.200146 8.761298 14.899054 32 1 0 5.371948 7.889634 0.487269 33 1 0 4.809727 5.057222 3.488375 34 1 0 1.176236 6.321623 3.181990 35 1 0 -0.308857 10.015945 1.650590 36 1 0 2.572624 8.917320 6.599560 37 1 0 1.591404 4.614991 9.951875 38 1 0 1.225267 5.360887 12.008841 39 1 0 0.601210 6.206135 14.224370 40 1 0 0.604927 10.233946 12.702095 41 1 0 1.230630 9.375647 10.461695 42 1 0 4.668946 8.591935 4.964488 43 1 0 4.993139 6.927856 5.514221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.073171 0.000000 3 F 5.679912 5.444374 0.000000 4 O 2.796764 4.947996 4.250509 0.000000 5 H 2.790825 4.452777 4.581568 0.966886 0.000000 6 N 6.826128 5.690653 5.637929 4.206378 4.799044 7 N 6.505693 5.419528 3.634202 4.011014 4.666782 8 N 5.298333 5.484419 3.726707 2.862807 3.647335 9 N 2.602965 7.634631 4.757772 4.206276 4.249262 10 N 9.350412 14.605619 11.593745 11.723930 11.631504 11 C 7.257378 5.520102 4.878664 4.604734 5.197179 12 C 5.555139 5.642261 4.999908 3.046595 3.765525 13 C 4.263751 5.831741 3.000891 2.352179 3.202855 14 C 3.333292 4.915661 2.864165 1.409012 1.952232 15 C 4.540049 3.622013 2.368478 2.466451 2.529582 16 C 5.043286 2.347697 3.636613 2.790636 2.492178 17 C 6.328103 1.346229 4.099079 4.178021 3.822985 18 C 7.066095 2.373302 3.633681 5.068826 4.829241 19 C 6.717749 3.616784 2.371359 4.882867 4.836861 20 C 5.556499 4.079444 1.369695 3.769825 3.886043 21 C 2.812606 5.813256 2.884028 2.395089 2.686166 22 C 1.773602 6.656659 4.195840 2.867802 2.976937 23 C 1.688766 8.393981 6.619043 4.437227 4.363985 24 C 2.561767 8.532615 6.081871 4.901618 4.867737 25 C 3.993248 9.757051 7.084181 6.361065 6.303777 26 C 4.682257 10.834268 8.439051 7.307727 7.218838 27 C 6.061124 12.009534 9.453100 8.648130 8.551522 28 C 6.766878 12.216289 9.307124 9.139781 9.059191 29 C 6.317686 11.278681 8.102008 8.409729 8.356255 30 C 5.009023 10.022527 6.900649 7.026006 6.988140 31 C 8.191148 13.524827 10.550713 10.564547 10.476713 32 H 8.303889 5.815395 5.452585 5.622012 6.153619 33 H 4.989993 6.027404 5.594329 2.745534 3.459884 34 H 4.750879 2.555253 4.536013 2.443943 1.988994 35 H 8.053214 2.596904 4.542311 6.110990 5.807956 36 H 3.760805 6.102049 2.213947 3.376335 3.649057 37 H 2.421494 9.160517 7.686932 5.209359 5.091350 38 H 4.393076 10.871769 8.824815 7.151330 7.050088 39 H 6.747232 12.866139 10.479411 9.431180 9.319341 40 H 7.152740 11.634531 8.233224 9.041484 9.000157 41 H 4.962991 9.352346 5.959805 6.596835 6.589978 42 H 4.928881 6.231603 2.334811 3.303911 4.065663 43 H 3.905988 6.726463 3.892017 2.531680 3.474879 6 7 8 9 10 6 N 0.000000 7 N 2.263439 0.000000 8 N 2.189858 1.352313 0.000000 9 N 8.015995 6.942688 6.034540 0.000000 10 N 15.568104 14.371068 13.534400 7.604955 0.000000 11 C 1.359491 1.320751 2.081651 8.020365 15.532581 12 C 1.320232 2.208113 1.347559 6.798346 14.318288 13 C 3.595831 2.431895 1.441444 4.674837 12.113460 14 C 4.354112 3.396189 2.485077 3.781220 11.377185 15 C 4.508982 3.317456 2.959226 4.649212 12.066113 16 C 4.492299 3.861579 3.570026 5.576605 12.912884 17 C 5.208104 4.489534 4.563102 6.614928 13.696238 18 C 5.915231 4.717856 5.059113 6.857149 13.670867 19 C 5.888069 4.248607 4.618122 6.144398 12.906518 20 C 5.220035 3.514562 3.596760 5.047611 12.120059 21 C 5.778867 4.610738 3.773725 2.380549 9.932920 22 C 6.747489 5.846820 4.852280 1.341026 8.902598 23 C 8.463180 7.976267 6.813916 2.306214 7.773132 24 C 8.873578 8.027771 7.003278 1.340550 6.860149 25 C 10.295632 9.336007 8.366529 2.437881 5.388823 26 C 11.286209 10.497889 9.448247 3.717883 4.831695 27 C 12.605850 11.720804 10.716278 4.859456 3.508437 28 C 13.019104 11.909300 11.021079 5.061123 2.592680 29 C 12.177508 10.904527 10.115321 4.216246 3.511058 30 C 10.808732 9.583210 8.764834 2.831240 4.832782 31 C 14.423049 13.260852 12.403216 6.459338 1.162673 32 H 2.151913 2.099630 3.124014 8.971433 16.450971 33 H 2.150517 3.234694 2.134537 6.584832 14.006987 34 H 4.301228 4.214968 3.689415 5.783105 13.142448 35 H 6.756538 5.622387 6.072893 7.774407 14.328531 36 H 6.288406 4.768325 4.186880 2.555911 9.727903 37 H 9.178428 8.872608 7.658631 3.343175 7.712009 38 H 11.128291 10.553955 9.419180 4.077214 5.630503 39 H 13.399890 12.623172 11.570849 5.822931 3.489803 40 H 12.679183 11.252919 10.569467 4.854326 3.493873 41 H 10.219850 8.841411 8.128572 2.468050 5.651805 42 H 4.205859 2.496136 2.051626 4.781796 11.988549 43 H 3.978594 3.230028 2.077280 4.559766 11.823395 11 12 13 14 15 11 C 0.000000 12 C 2.088669 0.000000 13 C 3.467526 2.520065 0.000000 14 C 4.330950 3.272031 1.549312 0.000000 15 C 4.198163 3.790243 2.563877 1.566994 0.000000 16 C 4.360554 3.989417 3.595508 2.568462 1.398677 17 C 4.867109 4.995564 4.741022 3.841123 2.401475 18 C 5.271416 5.756342 5.125912 4.371737 2.804750 19 C 5.097168 5.586120 4.445289 3.858650 2.417535 20 C 4.556178 4.672830 3.168320 2.590163 1.396031 21 C 5.682741 4.649712 2.496734 1.477395 2.430350 22 C 6.840402 5.523303 3.571520 2.570093 3.619460 23 C 8.826501 7.176290 5.632996 4.735098 5.849202 24 C 9.030364 7.606101 5.681545 4.794595 5.765585 25 C 10.393803 9.030758 7.000382 6.163518 7.040245 26 C 11.497856 9.994482 8.116634 7.298255 8.251404 27 C 12.764614 11.317844 9.352727 8.558024 9.447084 28 C 13.034421 11.762499 9.615312 8.842153 9.598523 29 C 12.077969 10.962572 8.699423 7.937784 8.585547 30 C 10.734925 9.592992 7.358838 6.564316 7.254784 31 C 14.408097 13.170338 10.987700 10.236740 10.952321 32 H 1.081697 3.132790 4.455002 5.288732 4.951438 33 H 3.148974 1.080265 2.850746 3.381206 4.184529 34 H 4.498140 3.754908 3.828769 2.794995 2.179806 35 H 6.069834 6.720512 6.201947 5.455615 3.889075 36 H 5.965741 5.260821 2.901962 2.194497 2.671281 37 H 9.650261 7.892000 6.544593 5.680923 6.811136 38 H 11.466721 9.825690 8.157522 7.344933 8.391500 39 H 13.629243 12.099534 10.231379 9.445507 10.379788 40 H 12.471627 11.506007 9.153919 8.431629 8.955883 41 H 10.034866 9.055254 6.727534 5.953042 6.517202 42 H 3.743983 3.333916 1.087968 2.176986 2.831266 43 H 4.104738 2.767943 1.092878 2.153168 3.496285 16 17 18 19 20 16 C 0.000000 17 C 1.387576 0.000000 18 C 2.433640 1.397452 0.000000 19 C 2.785692 2.384834 1.380389 0.000000 20 C 2.398461 2.733288 2.382990 1.367327 0.000000 21 C 3.548712 4.683152 4.984708 4.266860 2.996320 22 C 4.494334 5.664204 6.084635 5.479314 4.290916 23 C 6.437588 7.626808 8.225058 7.782947 6.662360 24 C 6.545906 7.628296 7.995145 7.386666 6.304857 25 C 7.850935 8.843705 9.089916 8.421859 7.417626 26 C 8.974177 10.003262 10.342853 9.743248 8.730394 27 C 10.199481 11.165399 11.413738 10.771121 9.814590 28 C 10.436389 11.300718 11.378288 10.643909 9.768758 29 C 9.494539 10.294610 10.257603 9.453328 8.620090 30 C 8.168684 9.026375 9.057947 8.271224 7.369648 31 C 11.796089 12.612276 12.628332 11.875076 11.052185 32 H 5.016896 5.265248 5.523557 5.421532 5.115352 33 H 4.317818 5.466539 6.373481 6.253235 5.256623 34 H 1.083480 2.129345 3.399192 3.867653 3.399532 35 H 3.399686 2.143708 1.089507 2.175466 3.386765 36 H 3.947690 4.862907 4.853477 3.900431 2.688627 37 H 7.294236 8.488518 9.165653 8.794877 7.690508 38 H 9.019755 10.117552 10.595317 10.082729 9.027184 39 H 11.081721 12.071925 12.380711 11.779993 10.812198 40 H 9.909476 10.611568 10.434003 9.567060 8.824823 41 H 7.501861 8.291140 8.208978 7.349814 6.487254 42 H 4.063129 5.021640 5.109043 4.182973 2.927377 43 H 4.460798 5.698729 6.167551 5.494595 4.181926 21 22 23 24 25 21 C 0.000000 22 C 1.383622 0.000000 23 C 3.796624 2.428485 0.000000 24 C 3.532264 2.226078 1.401944 0.000000 25 C 4.809559 3.607066 2.553751 1.471576 0.000000 26 C 6.028471 4.733384 3.021308 2.508996 1.401768 27 C 7.226543 5.990573 4.406251 3.778407 2.422277 28 C 7.420630 6.334889 5.219557 4.267500 2.796144 29 C 6.475079 5.550288 4.971029 3.758395 2.422586 30 C 5.108954 4.165680 3.795102 2.479358 1.402339 31 C 8.800470 7.749032 6.624283 5.697486 4.226151 32 H 6.611993 7.821762 9.865750 10.024989 11.369074 33 H 4.658885 5.284354 6.623892 7.226605 8.671307 34 H 3.877208 4.599469 6.246526 6.584968 7.954612 35 H 6.015967 7.072850 9.159541 8.896194 9.928196 36 H 1.085084 2.089971 4.463247 3.872042 4.928377 37 H 4.843008 3.491324 1.081538 2.237377 2.942417 38 H 6.212464 4.849581 2.716494 2.747675 2.167357 39 H 8.162122 6.880017 5.060734 4.654821 3.405952 40 H 6.955443 6.191510 5.916381 4.626478 3.406707 41 H 4.477705 3.775450 4.068616 2.668883 2.149250 42 H 2.699462 3.897549 6.107319 5.914815 7.108243 43 H 2.770042 3.488656 5.220165 5.390844 6.704115 26 27 28 29 30 26 C 0.000000 27 C 1.386083 0.000000 28 C 2.411136 1.401692 0.000000 29 C 2.791985 2.429174 1.402242 0.000000 30 C 2.417701 2.791285 2.410625 1.385349 0.000000 31 C 3.717698 2.451171 1.430008 2.453128 3.718162 32 H 12.504772 13.755258 13.976630 12.976459 11.647554 33 H 9.521182 10.872701 11.433440 10.743730 9.375066 34 H 8.963009 10.243865 10.621396 9.792950 8.447066 35 H 11.177277 12.201324 12.111547 10.973981 9.830057 36 H 6.256265 7.327751 7.316229 6.222927 4.924066 37 H 2.889100 4.222683 5.271084 5.308205 4.318215 38 H 1.084665 2.129709 3.386451 3.876521 3.408599 39 H 2.148049 1.084436 2.158414 3.411182 3.875707 40 H 3.876560 3.411103 2.158822 1.084589 2.148035 41 H 3.396684 3.875376 3.397015 2.146491 1.084154 42 H 8.309767 9.459861 9.571841 8.554154 7.268020 43 H 7.710786 8.961082 9.321998 8.514112 7.189777 31 32 33 34 35 31 C 0.000000 32 H 15.336455 0.000000 33 H 12.851926 4.164767 0.000000 34 H 12.008095 5.227253 3.859384 0.000000 35 H 13.317470 6.176249 7.359775 4.265993 0.000000 36 H 8.633342 6.800915 5.439159 4.513017 5.831141 37 H 6.603184 10.704885 7.233948 6.994020 10.084277 38 H 4.578973 12.503445 9.248724 8.879117 11.459339 39 H 2.672997 14.639059 11.588494 11.057945 13.169769 40 H 2.675662 13.319994 11.374157 10.308495 11.091361 41 H 4.596681 10.901739 8.949074 7.894564 8.967473 42 H 10.894699 4.586167 3.833135 4.531076 6.147215 43 H 10.696232 5.132130 2.763505 4.513931 7.250869 36 37 38 39 40 36 H 0.000000 37 H 5.541737 0.000000 38 H 6.612405 2.218451 0.000000 39 H 8.329149 4.665451 2.452031 0.000000 40 H 6.545707 6.333206 4.961060 4.305879 0.000000 41 H 4.114256 4.801450 4.302556 4.959808 2.479430 42 H 2.678414 7.082471 8.480655 10.391532 8.892863 43 H 3.315844 6.050944 7.670224 9.781443 9.047219 41 42 43 41 H 0.000000 42 H 6.531119 0.000000 43 H 6.680244 1.782265 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3150250 0.0583460 0.0552065 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4373072498 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-76523.chk" B after Tr= 0.002909 -0.001697 0.001021 Rot= 1.000000 0.000030 -0.000008 -0.000108 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1274. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2905 228. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1274. Iteration 1 A^-1*A deviation from orthogonality is 3.13D-15 for 1957 1841. Error on total polarization charges = 0.00858 SCF Done: E(RAPF) = -1753.54146642 A.U. after 8 cycles NFock= 8 Conv=0.51D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000011949 -0.000020113 -0.000024810 2 9 0.000002508 0.000012139 0.000017642 3 9 0.000014601 0.000020746 0.000017961 4 8 -0.000005693 -0.000008206 -0.000016467 5 1 0.000000578 -0.000003215 0.000011593 6 7 -0.000010645 -0.000004361 0.000027469 7 7 -0.000000503 0.000011109 0.000007068 8 7 -0.000018171 0.000013958 0.000017758 9 7 -0.000008495 -0.000006745 -0.000003065 10 7 -0.000002217 -0.000000147 0.000001973 11 6 0.000001219 -0.000015589 0.000006070 12 6 0.000014380 -0.000014592 -0.000041525 13 6 0.000025575 0.000004439 -0.000019414 14 6 0.000039411 -0.000007086 -0.000005326 15 6 -0.000023522 0.000020320 -0.000019762 16 6 -0.000012442 -0.000016601 0.000004878 17 6 0.000000794 -0.000028499 -0.000009531 18 6 -0.000004017 0.000028436 0.000002290 19 6 0.000012150 -0.000016141 0.000000440 20 6 -0.000034768 -0.000006985 -0.000018619 21 6 -0.000016255 0.000022280 0.000027691 22 6 -0.000004541 0.000020398 -0.000001329 23 6 -0.000007272 0.000007557 0.000039762 24 6 0.000012193 -0.000012753 -0.000034613 25 6 0.000002401 -0.000016099 0.000006432 26 6 -0.000007090 0.000002379 0.000020300 27 6 0.000007471 -0.000022296 -0.000014980 28 6 -0.000008173 0.000016006 0.000019102 29 6 0.000006298 -0.000006521 -0.000019976 30 6 -0.000002035 0.000031306 0.000019306 31 6 0.000013370 -0.000005281 -0.000013572 32 1 -0.000003819 0.000001340 0.000005351 33 1 0.000000446 0.000000960 -0.000007781 34 1 0.000010526 0.000003558 0.000000175 35 1 0.000004178 0.000000486 0.000000501 36 1 0.000002924 -0.000006704 -0.000005420 37 1 0.000002905 0.000006086 -0.000000583 38 1 -0.000001267 0.000003673 0.000001974 39 1 0.000001793 0.000000220 -0.000000321 40 1 0.000001296 0.000001219 0.000000050 41 1 0.000000645 -0.000004219 0.000002651 42 1 -0.000009464 -0.000007031 0.000001409 43 1 -0.000009221 0.000000567 -0.000002752 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041525 RMS 0.000014226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036269 RMS 0.000007579 Search for a local minimum. Step number 14 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 DE= -8.31D-08 DEPred=-7.10D-08 R= 1.17D+00 Trust test= 1.17D+00 RLast= 6.27D-03 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00118 0.00268 0.00797 0.00944 0.01180 Eigenvalues --- 0.01211 0.01485 0.01553 0.01712 0.01757 Eigenvalues --- 0.01786 0.01828 0.01981 0.02020 0.02063 Eigenvalues --- 0.02064 0.02101 0.02127 0.02133 0.02168 Eigenvalues --- 0.02172 0.02180 0.02199 0.02206 0.02215 Eigenvalues --- 0.02254 0.02284 0.02306 0.02353 0.02437 Eigenvalues --- 0.02488 0.02522 0.02540 0.03450 0.04446 Eigenvalues --- 0.05507 0.06333 0.06766 0.06949 0.07407 Eigenvalues --- 0.08032 0.08367 0.09571 0.12402 0.12994 Eigenvalues --- 0.15782 0.15935 0.15977 0.15998 0.16000 Eigenvalues --- 0.16002 0.16004 0.16007 0.16083 0.16251 Eigenvalues --- 0.16402 0.17589 0.20249 0.22038 0.22093 Eigenvalues --- 0.22645 0.22981 0.23520 0.23597 0.23748 Eigenvalues --- 0.23883 0.24004 0.24672 0.24921 0.24965 Eigenvalues --- 0.24998 0.25044 0.25359 0.25844 0.26011 Eigenvalues --- 0.27703 0.28113 0.30933 0.32678 0.34298 Eigenvalues --- 0.34422 0.34602 0.34952 0.35161 0.35316 Eigenvalues --- 0.35358 0.35381 0.35445 0.35518 0.35718 Eigenvalues --- 0.35815 0.35869 0.36291 0.36661 0.38504 Eigenvalues --- 0.40179 0.41066 0.41523 0.42143 0.42359 Eigenvalues --- 0.43435 0.44331 0.44431 0.45398 0.46267 Eigenvalues --- 0.46547 0.46608 0.46774 0.47573 0.48899 Eigenvalues --- 0.49073 0.50287 0.51504 0.52074 0.53591 Eigenvalues --- 0.53822 0.54421 0.55087 0.56600 0.58870 Eigenvalues --- 0.61318 0.71591 1.26514 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-9.13520031D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.45131 0.00232 -0.45363 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00153834 RMS(Int)= 0.00000085 Iteration 2 RMS(Cart)= 0.00000143 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 3.35162 0.00002 -0.00011 0.00007 -0.00004 3.35159 R2 3.19130 0.00003 -0.00001 0.00008 0.00008 3.19138 R3 2.54400 -0.00002 0.00002 -0.00004 -0.00001 2.54399 R4 2.58835 0.00003 -0.00008 0.00003 -0.00005 2.58830 R5 1.82715 -0.00000 0.00003 -0.00000 0.00003 1.82718 R6 2.66265 0.00001 -0.00013 0.00003 -0.00010 2.66255 R7 2.56906 -0.00000 -0.00002 -0.00001 -0.00002 2.56904 R8 2.49488 -0.00004 0.00003 -0.00004 -0.00001 2.49487 R9 2.55550 -0.00001 -0.00001 0.00000 -0.00001 2.55549 R10 2.49586 0.00000 0.00001 0.00000 0.00001 2.49587 R11 2.54652 0.00003 -0.00003 0.00004 0.00001 2.54653 R12 2.72393 -0.00002 0.00003 -0.00003 -0.00001 2.72393 R13 2.53417 -0.00001 -0.00000 -0.00002 -0.00002 2.53415 R14 2.53327 -0.00000 0.00002 0.00001 0.00002 2.53329 R15 2.19713 0.00000 -0.00001 0.00000 -0.00000 2.19713 R16 2.04411 -0.00001 0.00001 -0.00001 0.00000 2.04411 R17 2.04140 -0.00000 0.00001 -0.00001 0.00000 2.04141 R18 2.92777 -0.00000 -0.00002 -0.00001 -0.00002 2.92775 R19 2.05596 -0.00001 0.00001 -0.00002 -0.00001 2.05596 R20 2.06524 -0.00001 0.00002 -0.00001 0.00001 2.06525 R21 2.96119 0.00002 0.00011 0.00006 0.00018 2.96137 R22 2.79187 0.00002 -0.00008 0.00005 -0.00003 2.79185 R23 2.64312 -0.00000 0.00003 -0.00001 0.00001 2.64313 R24 2.63812 0.00000 -0.00002 -0.00000 -0.00002 2.63810 R25 2.62214 -0.00000 -0.00001 0.00000 -0.00001 2.62213 R26 2.04748 -0.00000 0.00001 -0.00001 0.00000 2.04748 R27 2.64080 0.00002 -0.00003 0.00004 0.00002 2.64082 R28 2.60856 -0.00001 -0.00002 -0.00003 -0.00005 2.60851 R29 2.05887 -0.00000 0.00001 -0.00001 -0.00000 2.05887 R30 2.58387 -0.00002 0.00005 -0.00004 0.00000 2.58388 R31 2.61467 -0.00000 0.00004 0.00001 0.00004 2.61471 R32 2.05051 -0.00001 0.00001 -0.00002 -0.00000 2.05051 R33 2.64929 -0.00002 0.00002 -0.00005 -0.00003 2.64926 R34 2.04381 -0.00001 0.00001 -0.00001 -0.00000 2.04381 R35 2.78088 0.00002 -0.00002 0.00004 0.00002 2.78090 R36 2.64896 0.00001 -0.00000 0.00001 0.00001 2.64896 R37 2.65004 0.00002 -0.00002 0.00003 0.00001 2.65005 R38 2.61932 -0.00002 0.00000 -0.00002 -0.00002 2.61930 R39 2.04972 -0.00000 0.00001 -0.00001 -0.00000 2.04972 R40 2.64881 0.00001 -0.00002 0.00002 0.00000 2.64882 R41 2.04929 -0.00000 0.00001 -0.00000 0.00001 2.04929 R42 2.64985 0.00001 -0.00002 0.00001 -0.00001 2.64985 R43 2.70232 -0.00002 0.00003 -0.00003 0.00000 2.70232 R44 2.61793 -0.00002 0.00002 -0.00003 -0.00001 2.61793 R45 2.04958 0.00000 0.00001 0.00000 0.00001 2.04958 R46 2.04875 -0.00000 0.00000 -0.00001 -0.00000 2.04875 A1 1.55409 -0.00001 0.00002 -0.00001 0.00001 1.55410 A2 1.90394 0.00000 0.00002 -0.00000 0.00001 1.90396 A3 1.78735 -0.00000 -0.00001 0.00001 0.00000 1.78736 A4 1.78523 -0.00001 -0.00002 0.00001 -0.00001 1.78522 A5 1.91536 -0.00000 0.00002 -0.00002 0.00000 1.91536 A6 2.11176 -0.00001 0.00003 -0.00003 0.00000 2.11176 A7 2.25553 0.00001 -0.00006 0.00005 -0.00000 2.25553 A8 1.95871 0.00000 0.00000 0.00001 0.00001 1.95872 A9 2.01109 0.00001 0.00001 -0.00001 0.00001 2.01110 A10 2.15106 -0.00000 -0.00002 0.00002 0.00001 2.15106 A11 2.12101 -0.00001 0.00000 -0.00001 -0.00001 2.12100 A12 1.92572 0.00000 -0.00001 0.00000 -0.00000 1.92572 A13 2.21574 -0.00001 -0.00002 -0.00002 -0.00004 2.21570 A14 2.14172 0.00000 0.00003 0.00002 0.00004 2.14176 A15 1.96064 -0.00000 -0.00000 0.00001 0.00001 1.96065 A16 1.87776 0.00001 -0.00001 0.00003 0.00003 1.87778 A17 1.90819 0.00000 -0.00005 0.00003 -0.00003 1.90816 A18 1.92056 -0.00000 0.00003 -0.00004 -0.00001 1.92055 A19 1.88338 -0.00000 0.00004 -0.00005 -0.00002 1.88336 A20 1.91319 0.00000 0.00000 0.00002 0.00002 1.91321 A21 1.83664 -0.00001 0.00009 -0.00004 0.00004 1.83669 A22 1.95194 0.00000 0.00002 -0.00006 -0.00004 1.95189 A23 1.95706 0.00000 0.00010 -0.00000 0.00010 1.95715 A24 1.93237 0.00001 -0.00005 0.00005 -0.00001 1.93237 A25 1.93967 0.00001 0.00005 0.00008 0.00013 1.93980 A26 1.84830 -0.00001 -0.00020 -0.00001 -0.00021 1.84808 A27 2.09269 -0.00001 -0.00002 -0.00006 -0.00008 2.09261 A28 2.12556 0.00001 -0.00001 0.00002 0.00001 2.12557 A29 2.06356 0.00001 0.00002 0.00005 0.00007 2.06363 A30 2.07800 -0.00001 -0.00002 -0.00001 -0.00003 2.07797 A31 2.13523 -0.00000 0.00009 -0.00006 0.00003 2.13526 A32 2.06825 0.00001 -0.00007 0.00007 -0.00001 2.06824 A33 2.06557 0.00000 -0.00000 0.00001 0.00001 2.06559 A34 2.09012 -0.00000 -0.00001 -0.00001 -0.00002 2.09010 A35 2.12604 0.00000 0.00001 -0.00000 0.00001 2.12604 A36 2.06473 -0.00000 0.00000 -0.00004 -0.00003 2.06470 A37 2.06919 0.00000 0.00002 0.00003 0.00004 2.06923 A38 2.14752 -0.00000 -0.00002 0.00001 -0.00001 2.14751 A39 2.09934 0.00000 0.00001 0.00008 0.00009 2.09943 A40 2.05633 0.00001 0.00002 0.00005 0.00007 2.05640 A41 2.09590 -0.00001 0.00002 0.00001 0.00003 2.09593 A42 2.13021 0.00000 -0.00004 -0.00006 -0.00010 2.13011 A43 2.23131 -0.00001 0.00004 -0.00002 0.00001 2.23132 A44 2.04208 -0.00000 0.00001 -0.00001 0.00000 2.04208 A45 2.00977 0.00001 -0.00005 0.00004 -0.00002 2.00975 A46 1.96601 -0.00000 0.00001 -0.00001 -0.00000 1.96601 A47 2.19054 -0.00000 0.00001 -0.00000 0.00001 2.19055 A48 2.12541 0.00000 -0.00002 0.00001 -0.00001 2.12541 A49 1.94828 -0.00000 -0.00001 -0.00001 -0.00003 1.94825 A50 2.09931 0.00000 -0.00005 0.00002 -0.00003 2.09928 A51 2.23556 -0.00000 0.00007 -0.00001 0.00006 2.23563 A52 1.99763 0.00001 -0.00002 0.00003 0.00001 1.99764 A53 2.09672 -0.00000 -0.00004 -0.00001 -0.00005 2.09667 A54 2.18878 -0.00001 0.00007 -0.00003 0.00004 2.18882 A55 2.12312 0.00000 0.00001 0.00002 0.00004 2.12316 A56 2.08087 -0.00000 0.00000 -0.00001 -0.00000 2.08087 A57 2.07919 -0.00000 -0.00002 -0.00001 -0.00003 2.07916 A58 2.10581 0.00000 0.00001 0.00001 0.00002 2.10583 A59 2.10794 0.00000 0.00001 -0.00000 0.00001 2.10795 A60 2.06942 -0.00000 -0.00002 -0.00001 -0.00003 2.06939 A61 2.08987 -0.00000 0.00001 -0.00000 0.00001 2.08988 A62 2.09969 0.00000 -0.00000 0.00001 0.00000 2.09969 A63 2.09362 0.00000 -0.00001 -0.00000 -0.00001 2.09361 A64 2.09567 -0.00000 -0.00001 -0.00001 -0.00002 2.09565 A65 2.09271 -0.00000 0.00001 -0.00000 0.00001 2.09272 A66 2.09480 0.00000 0.00000 0.00001 0.00001 2.09481 A67 2.08936 0.00000 0.00001 0.00001 0.00002 2.08938 A68 2.09327 -0.00000 -0.00001 -0.00001 -0.00001 2.09326 A69 2.10055 -0.00000 -0.00000 -0.00000 -0.00000 2.10055 A70 2.10646 0.00000 0.00001 0.00000 0.00001 2.10647 A71 2.07813 -0.00000 0.00001 -0.00002 -0.00001 2.07812 A72 2.09859 0.00000 -0.00002 0.00002 0.00000 2.09859 A73 3.14119 -0.00000 0.00003 -0.00002 0.00001 3.14120 A74 3.14148 -0.00001 -0.00003 0.00002 -0.00001 3.14147 D1 -0.00598 0.00000 0.00005 -0.00004 0.00002 -0.00596 D2 3.08292 -0.00000 0.00016 -0.00016 -0.00001 3.08291 D3 0.00014 -0.00000 0.00001 0.00003 0.00004 0.00018 D4 3.13327 0.00000 0.00019 0.00003 0.00022 3.13349 D5 -2.88477 -0.00001 0.00034 -0.00046 -0.00012 -2.88489 D6 -0.78565 -0.00000 0.00034 -0.00047 -0.00012 -0.78577 D7 1.28760 -0.00001 0.00016 -0.00052 -0.00036 1.28724 D8 0.00249 -0.00000 -0.00002 0.00001 -0.00001 0.00248 D9 3.13678 0.00000 -0.00001 -0.00000 -0.00001 3.13677 D10 -0.00477 0.00000 0.00000 0.00003 0.00004 -0.00474 D11 3.13788 0.00000 -0.00002 -0.00000 -0.00002 3.13786 D12 -0.00375 0.00000 -0.00002 0.00007 0.00004 -0.00371 D13 -3.11314 -0.00000 0.00006 -0.00002 0.00004 -3.11311 D14 0.00076 0.00000 0.00003 -0.00005 -0.00002 0.00074 D15 -3.13367 -0.00000 0.00002 -0.00003 -0.00002 -3.13369 D16 0.00566 -0.00000 0.00001 -0.00006 -0.00005 0.00561 D17 -3.13694 -0.00000 0.00003 -0.00003 -0.00000 -3.13694 D18 3.11162 -0.00000 -0.00008 0.00003 -0.00004 3.11158 D19 -0.03098 0.00000 -0.00006 0.00006 0.00001 -0.03097 D20 1.78371 0.00000 -0.00011 0.00010 -0.00001 1.78370 D21 -0.33263 0.00000 -0.00014 0.00012 -0.00002 -0.33265 D22 -2.40916 -0.00000 -0.00011 0.00006 -0.00005 -2.40920 D23 -1.31876 0.00000 -0.00002 -0.00000 -0.00002 -1.31878 D24 2.84809 0.00000 -0.00004 0.00001 -0.00003 2.84807 D25 0.77156 -0.00000 -0.00001 -0.00004 -0.00005 0.77151 D26 0.01038 0.00000 -0.00010 0.00003 -0.00007 0.01030 D27 -3.08076 0.00000 -0.00020 0.00015 -0.00005 -3.08081 D28 -0.01047 -0.00000 0.00011 -0.00000 0.00011 -0.01037 D29 3.14157 -0.00000 0.00002 -0.00002 -0.00000 3.14156 D30 1.13878 -0.00000 -0.00004 -0.00016 -0.00020 1.13858 D31 -0.97321 -0.00000 -0.00008 -0.00008 -0.00017 -0.97338 D32 -3.02224 -0.00000 0.00017 -0.00015 0.00002 -3.02222 D33 -3.05278 0.00000 -0.00003 -0.00014 -0.00017 -3.05295 D34 1.11842 0.00000 -0.00008 -0.00006 -0.00014 1.11828 D35 -0.93061 0.00000 0.00017 -0.00012 0.00005 -0.93056 D36 -0.96592 -0.00000 0.00001 -0.00017 -0.00016 -0.96608 D37 -3.07790 -0.00000 -0.00004 -0.00009 -0.00013 -3.07803 D38 1.15625 0.00000 0.00021 -0.00016 0.00006 1.15631 D39 -0.04660 -0.00000 0.00010 -0.00004 0.00006 -0.04655 D40 -3.13088 -0.00000 0.00009 -0.00006 0.00004 -3.13084 D41 1.99563 -0.00000 0.00018 -0.00010 0.00008 1.99570 D42 -1.08865 -0.00000 0.00018 -0.00012 0.00006 -1.08859 D43 -2.18326 0.00000 0.00009 0.00001 0.00010 -2.18316 D44 1.01565 0.00000 0.00009 -0.00001 0.00008 1.01573 D45 0.10637 0.00000 -0.00068 0.00031 -0.00037 0.10601 D46 -3.02655 0.00000 -0.00042 0.00026 -0.00016 -3.02671 D47 -1.94387 0.00001 -0.00088 0.00032 -0.00057 -1.94444 D48 1.20639 0.00001 -0.00063 0.00027 -0.00036 1.20603 D49 2.23976 -0.00000 -0.00073 0.00022 -0.00050 2.23926 D50 -0.89316 -0.00000 -0.00047 0.00017 -0.00030 -0.89345 D51 -3.10916 0.00000 -0.00003 0.00008 0.00006 -3.10910 D52 -0.03127 -0.00000 -0.00007 -0.00004 -0.00011 -0.03138 D53 -0.02286 0.00000 -0.00002 0.00010 0.00008 -0.02279 D54 3.05502 -0.00000 -0.00007 -0.00002 -0.00009 3.05493 D55 0.05903 -0.00000 0.00011 -0.00015 -0.00004 0.05899 D56 -3.12405 -0.00001 0.00014 -0.00020 -0.00006 -3.12412 D57 -3.02617 -0.00000 0.00011 -0.00017 -0.00006 -3.02623 D58 0.07393 -0.00001 0.00014 -0.00022 -0.00008 0.07385 D59 3.14075 0.00000 -0.00008 0.00010 0.00002 3.14078 D60 -0.05883 0.00000 -0.00010 0.00005 -0.00004 -0.05887 D61 0.06040 0.00001 -0.00004 0.00023 0.00018 0.06059 D62 -3.13918 0.00001 -0.00006 0.00018 0.00012 -3.13906 D63 -3.10985 -0.00000 0.00009 -0.00015 -0.00007 -3.10992 D64 0.09319 -0.00000 0.00018 -0.00014 0.00003 0.09322 D65 0.09053 -0.00000 0.00011 -0.00011 0.00000 0.09053 D66 -2.98961 -0.00000 0.00020 -0.00010 0.00010 -2.98952 D67 -0.03940 -0.00000 0.00001 -0.00000 0.00000 -0.03940 D68 3.03780 -0.00000 -0.00009 -0.00001 -0.00010 3.03770 D69 3.05673 0.00000 -0.00010 0.00012 0.00002 3.05675 D70 -0.04245 0.00001 -0.00013 0.00017 0.00004 -0.04241 D71 0.07859 0.00001 0.00032 0.00015 0.00048 0.07907 D72 -3.12021 0.00000 0.00044 0.00001 0.00045 -3.11976 D73 -3.07153 0.00001 0.00007 0.00020 0.00027 -3.07126 D74 0.01285 0.00000 0.00019 0.00006 0.00025 0.01309 D75 0.00581 0.00000 -0.00007 -0.00002 -0.00009 0.00572 D76 3.13632 0.00000 0.00003 -0.00001 0.00002 3.13634 D77 -3.12650 -0.00000 -0.00027 -0.00002 -0.00029 -3.12679 D78 0.00400 -0.00000 -0.00017 -0.00000 -0.00017 0.00383 D79 -3.06993 -0.00001 -0.00205 -0.00017 -0.00223 -3.07215 D80 0.07144 -0.00001 -0.00198 -0.00018 -0.00216 0.06928 D81 0.08334 -0.00001 -0.00216 -0.00019 -0.00235 0.08099 D82 -3.05848 -0.00001 -0.00209 -0.00020 -0.00228 -3.06077 D83 -3.13884 0.00000 -0.00001 -0.00001 -0.00001 -3.13885 D84 0.00894 -0.00000 -0.00017 -0.00001 -0.00018 0.00876 D85 0.00298 -0.00000 -0.00008 0.00000 -0.00007 0.00290 D86 -3.13243 -0.00000 -0.00024 -0.00000 -0.00025 -3.13267 D87 3.13913 0.00000 -0.00000 0.00001 0.00001 3.13914 D88 -0.00126 -0.00000 -0.00001 -0.00000 -0.00001 -0.00126 D89 -0.00268 0.00000 0.00007 -0.00000 0.00007 -0.00261 D90 3.14012 0.00000 0.00006 -0.00001 0.00005 3.14017 D91 -0.00110 -0.00000 0.00003 -0.00000 0.00003 -0.00107 D92 -3.14061 -0.00000 -0.00002 -0.00000 -0.00003 -3.14064 D93 3.13443 0.00000 0.00020 0.00000 0.00020 3.13463 D94 -0.00508 0.00000 0.00014 0.00000 0.00014 -0.00494 D95 -0.00110 0.00000 0.00002 -0.00000 0.00002 -0.00109 D96 3.14132 0.00000 -0.00001 0.00000 -0.00001 3.14131 D97 3.13841 0.00000 0.00007 0.00000 0.00008 3.13849 D98 -0.00235 0.00000 0.00004 0.00000 0.00005 -0.00230 D99 0.00140 -0.00000 -0.00003 0.00000 -0.00002 0.00138 D100 -3.14097 -0.00000 -0.00001 0.00000 -0.00001 -3.14098 D101 -3.14103 -0.00000 0.00001 0.00000 0.00001 -3.14102 D102 -0.00021 -0.00000 0.00002 0.00000 0.00002 -0.00019 D103 0.00051 -0.00000 -0.00002 -0.00000 -0.00002 0.00049 D104 3.14089 0.00000 -0.00001 0.00001 -0.00001 3.14088 D105 -3.14030 -0.00000 -0.00003 -0.00000 -0.00003 -3.14034 D106 0.00008 -0.00000 -0.00002 0.00000 -0.00002 0.00005 Item Value Threshold Converged? Maximum Force 0.000036 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.009472 0.000006 NO RMS Displacement 0.001538 0.000004 NO Predicted change in Energy=-4.449080D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.185329 5.348797 7.721925 2 9 0 -0.345102 7.426080 1.452611 3 9 0 2.950540 10.165465 4.810569 4 8 0 2.717923 5.927349 5.037780 5 1 0 1.770090 5.742192 4.990579 6 7 0 5.180980 6.077986 1.631469 7 7 0 4.919542 8.142658 2.521373 8 7 0 4.750569 7.191274 3.467445 9 7 0 1.879389 7.720866 8.749047 10 7 0 -0.095047 9.158121 15.951185 11 6 0 5.175158 7.424313 1.442928 12 6 0 4.905811 5.970542 2.918225 13 6 0 4.412388 7.544602 4.823374 14 6 0 2.911204 7.319701 5.133526 15 6 0 2.011747 8.104207 4.118000 16 6 0 1.195025 7.403684 3.224385 17 6 0 0.435161 8.114733 2.306576 18 6 0 0.410268 9.511931 2.295898 19 6 0 1.250275 10.187988 3.157718 20 6 0 2.047185 9.496853 4.027693 21 6 0 2.559625 7.839887 6.470857 22 6 0 2.200177 7.117774 7.595056 23 6 0 1.751723 5.497273 9.347350 24 6 0 1.635339 6.840822 9.730408 25 6 0 1.266680 7.315661 11.073610 26 6 0 1.084907 6.428123 12.143282 27 6 0 0.734510 6.897653 13.399451 28 6 0 0.561090 8.273441 13.604101 29 6 0 0.742962 9.170285 12.541620 30 6 0 1.092798 8.690244 11.290077 31 6 0 0.199255 8.761631 14.898577 32 1 0 5.370790 7.890041 0.486427 33 1 0 4.810693 5.057652 3.487924 34 1 0 1.176509 6.321164 3.182697 35 1 0 -0.310284 10.015109 1.651972 36 1 0 2.573433 8.917204 6.599697 37 1 0 1.592571 4.614849 9.952098 38 1 0 1.220592 5.360534 12.007858 39 1 0 0.596197 6.206010 14.223168 40 1 0 0.608757 10.234436 12.702600 41 1 0 1.234928 9.375928 10.462416 42 1 0 4.669187 8.592448 4.963878 43 1 0 4.994125 6.928485 5.513572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072658 0.000000 3 F 5.679950 5.444389 0.000000 4 O 2.796965 4.947904 4.250573 0.000000 5 H 2.790598 4.452722 4.581617 0.966901 0.000000 6 N 6.826368 5.690952 5.638176 4.206221 4.799015 7 N 6.505945 5.419614 3.634438 4.010864 4.666719 8 N 5.298658 5.484574 3.726916 2.862710 3.647332 9 N 2.602939 7.633692 4.757630 4.206346 4.248904 10 N 9.350496 14.603806 11.593260 11.724039 11.631088 11 C 7.257592 5.520269 4.878918 4.604548 5.197099 12 C 5.555459 5.642580 5.000143 3.046512 3.765574 13 C 4.264147 5.831793 3.001014 2.352168 3.202871 14 C 3.333342 4.915688 2.864301 1.408961 1.952207 15 C 4.539900 3.622002 2.368495 2.466453 2.529606 16 C 5.042929 2.347696 3.636654 2.790553 2.492127 17 C 6.327677 1.346221 4.099099 4.177933 3.822938 18 C 7.065713 2.373287 3.633684 5.068769 4.829219 19 C 6.717446 3.616733 2.371354 4.882793 4.836805 20 C 5.556330 4.079484 1.369667 3.769818 3.886053 21 C 2.812614 5.813044 2.884040 2.395114 2.686060 22 C 1.773583 6.656060 4.195812 2.867897 2.976660 23 C 1.688806 8.393085 6.619030 4.437443 4.363688 24 C 2.561763 8.531506 6.081761 4.901752 4.867353 25 C 3.993276 9.755699 7.083957 6.361191 6.303371 26 C 4.682336 10.831958 8.439017 7.307919 7.218112 27 C 6.061199 12.007156 9.452951 8.648292 8.550828 28 C 6.766955 12.214660 9.306741 9.139908 9.058789 29 C 6.317725 11.277955 8.101416 8.409799 8.356138 30 C 5.009051 10.022047 6.900110 7.026083 6.988091 31 C 8.191231 13.523093 10.550272 10.564666 10.476305 32 H 8.304066 5.815514 5.452831 5.621804 6.153510 33 H 4.990398 6.027784 5.594580 2.745563 3.460034 34 H 4.750559 2.555257 4.536056 2.443846 1.988966 35 H 8.052757 2.596927 4.542281 6.110934 5.807932 36 H 3.760791 6.101950 2.213898 3.376344 3.649017 37 H 2.421510 9.159633 7.686920 5.209567 5.091079 38 H 4.393185 10.868814 8.825024 7.151592 7.049101 39 H 6.747319 12.863193 10.479372 9.431369 9.318468 40 H 7.152773 11.634387 8.232427 9.041518 9.000234 41 H 4.962997 9.352807 5.959033 6.596867 6.590254 42 H 4.929264 6.231573 2.334873 3.303884 4.065641 43 H 3.906606 6.726541 3.892107 2.531748 3.474941 6 7 8 9 10 6 N 0.000000 7 N 2.263438 0.000000 8 N 2.189857 1.352308 0.000000 9 N 8.016201 6.942937 6.034854 0.000000 10 N 15.568493 14.371400 13.534853 7.604925 0.000000 11 C 1.359477 1.320758 2.081646 8.020562 15.532890 12 C 1.320228 2.208114 1.347564 6.798629 14.318774 13 C 3.595825 2.431889 1.441441 4.675261 12.113984 14 C 4.354095 3.396178 2.485072 3.781213 11.377130 15 C 4.509151 3.317524 2.959360 4.648770 12.065388 16 C 4.492515 3.861649 3.570167 5.575917 12.911769 17 C 5.208350 4.489609 4.563238 6.614103 13.694712 18 C 5.915500 4.717976 5.059268 6.856337 13.669213 19 C 5.888293 4.248744 4.618255 6.143731 12.905166 20 C 5.220269 3.514723 3.596923 5.047125 12.119141 21 C 5.778882 4.610782 3.773781 2.380554 9.932857 22 C 6.747646 5.847016 4.852533 1.341015 8.902582 23 C 8.463560 7.976660 6.814396 2.306215 7.773224 24 C 8.873911 8.028135 7.003726 1.340562 6.860188 25 C 10.296000 9.336385 8.367001 2.437867 5.388850 26 C 11.287100 10.498819 9.449319 3.717959 4.831698 27 C 12.606679 11.721652 10.717261 4.859494 3.508451 28 C 13.019498 11.909663 11.021552 5.061106 2.592678 29 C 12.177427 10.904366 10.115239 4.216146 3.511060 30 C 10.808600 9.583006 8.764689 2.831122 4.832785 31 C 14.423443 13.261200 12.403680 6.459316 1.162670 32 H 2.151905 2.099630 3.124007 8.971588 16.451205 33 H 2.150493 3.234708 2.134568 6.585186 14.007606 34 H 4.301306 4.214912 3.689455 5.782514 13.141517 35 H 6.756874 5.622545 6.073073 7.773461 14.326488 36 H 6.288382 4.768320 4.186855 2.555901 9.727752 37 H 9.178797 8.872984 7.659089 3.343192 7.712226 38 H 11.129639 10.555370 9.420775 4.077380 5.630489 39 H 13.401026 12.624338 11.572170 5.823003 3.489817 40 H 12.678771 11.252368 10.568989 4.854185 3.493866 41 H 10.219265 8.840674 8.127858 2.467832 5.651801 42 H 4.205877 2.496161 2.051640 4.782273 11.989113 43 H 3.978566 3.230021 2.077261 4.560455 11.824328 11 12 13 14 15 11 C 0.000000 12 C 2.088659 0.000000 13 C 3.467520 2.520064 0.000000 14 C 4.330928 3.272040 1.549299 0.000000 15 C 4.198265 3.790461 2.563939 1.567088 0.000000 16 C 4.360673 3.989682 3.595560 2.568491 1.398684 17 C 4.867251 4.995837 4.741061 3.841160 2.401456 18 C 5.271611 5.756617 5.125962 4.371806 2.804725 19 C 5.097363 5.586336 4.445318 3.858701 2.417463 20 C 4.556384 4.673064 3.168371 2.590248 1.396021 21 C 5.682762 4.649757 2.496824 1.477382 2.430220 22 C 6.840552 5.523527 3.571874 2.570110 3.619181 23 C 8.826849 7.176761 5.633565 4.735182 5.848915 24 C 9.030675 7.606524 5.682103 4.794630 5.765149 25 C 10.394134 9.031219 7.000953 6.163528 7.039704 26 C 11.498701 9.995518 8.117864 7.298422 8.250663 27 C 12.765389 11.318807 9.353846 8.558133 9.446292 28 C 13.034752 11.762988 9.615866 8.842132 9.597872 29 C 12.077820 10.962545 8.699360 7.937619 8.585087 30 C 10.734737 9.592901 7.358697 6.564154 7.254419 31 C 14.408418 13.170827 10.988238 10.236702 10.951629 32 H 1.081698 3.132782 4.454994 5.288703 4.951501 33 H 3.148957 1.080266 2.850789 3.381262 4.184805 34 H 4.498102 3.755074 3.828778 2.794992 2.179830 35 H 6.070090 6.720831 6.202002 5.455679 3.889045 36 H 5.965732 5.260802 2.901916 2.194485 2.671193 37 H 9.650595 7.892454 6.545123 5.680990 6.810875 38 H 11.468021 9.827227 8.159322 7.345267 8.390681 39 H 13.630321 12.100824 10.232853 9.445695 10.378889 40 H 12.471127 11.505627 9.153416 8.431360 8.955535 41 H 10.034210 9.054660 6.726723 5.952734 6.517081 42 H 3.744013 3.333928 1.087965 2.176963 2.831232 43 H 4.104724 2.767901 1.092882 2.153147 3.496357 16 17 18 19 20 16 C 0.000000 17 C 1.387572 0.000000 18 C 2.433647 1.397461 0.000000 19 C 2.785650 2.384794 1.380362 0.000000 20 C 2.398508 2.733335 2.383031 1.367329 0.000000 21 C 3.548520 4.682961 4.984551 4.266716 2.996195 22 C 4.493867 5.663676 6.084147 5.478914 4.290630 23 C 6.437003 7.626069 8.224351 7.782403 6.662033 24 C 6.545153 7.627355 7.994220 7.385935 6.304370 25 C 7.850045 8.842557 9.088744 8.420919 7.416990 26 C 8.972769 10.001380 10.340986 9.741883 8.729598 27 C 10.198045 11.163457 11.411769 10.769652 9.813705 28 C 10.435366 11.299341 11.376821 10.642715 9.767948 29 C 9.494004 10.293933 10.256814 9.452550 8.619432 30 C 8.168297 9.025907 9.057388 8.270629 7.369105 31 C 11.795014 12.610814 12.626757 11.873791 11.051314 32 H 5.016969 5.265346 5.523722 5.421716 5.115541 33 H 4.318145 5.466865 6.373796 6.253476 5.256885 34 H 1.083480 2.129336 3.399196 3.867608 3.399573 35 H 3.399703 2.143741 1.089506 2.175432 3.386783 36 H 3.947592 4.862823 4.853418 3.900365 2.688519 37 H 7.293680 8.487802 9.164968 8.794352 7.690202 38 H 9.018011 10.115205 10.593058 10.081179 9.026374 39 H 11.079993 12.069561 12.378346 11.778291 10.811231 40 H 9.909260 10.611342 10.433640 9.566529 8.824235 41 H 7.502029 8.291440 8.209177 7.349714 6.486914 42 H 4.063102 5.021597 5.109008 4.182931 2.927334 43 H 4.460869 5.698785 6.167606 5.494617 4.181962 21 22 23 24 25 21 C 0.000000 22 C 1.383645 0.000000 23 C 3.796677 2.428511 0.000000 24 C 3.532294 2.226089 1.401928 0.000000 25 C 4.809558 3.607064 2.553776 1.471589 0.000000 26 C 6.028621 4.733477 3.021318 2.509036 1.401772 27 C 7.226635 5.990629 4.406281 3.778439 2.422287 28 C 7.420598 6.334887 5.219640 4.267541 2.796173 29 C 6.474904 5.550205 4.971114 3.758410 2.422595 30 C 5.108774 4.165589 3.795185 2.479371 1.402345 31 C 8.800422 7.749024 6.624373 5.697528 4.226181 32 H 6.612002 7.821879 9.866050 10.025250 11.369348 33 H 4.658974 5.284641 6.624457 7.227114 8.671866 34 H 3.877052 4.599065 6.246008 6.584306 7.953846 35 H 6.015781 7.072285 9.158687 8.895093 9.926787 36 H 1.085082 2.089978 4.463265 3.872045 4.928331 37 H 4.843046 3.491341 1.081537 2.237394 2.942512 38 H 6.212775 4.849773 2.716450 2.747735 2.167363 39 H 8.162286 6.880111 5.060746 4.654857 3.405963 40 H 6.955168 6.191381 5.916484 4.626490 3.406717 41 H 4.477364 3.775277 4.068712 2.668881 2.149248 42 H 2.699553 3.897919 6.107907 5.915423 7.108872 43 H 2.770170 3.489205 5.221052 5.391737 6.705056 26 27 28 29 30 26 C 0.000000 27 C 1.386073 0.000000 28 C 2.411135 1.401694 0.000000 29 C 2.791962 2.429156 1.402238 0.000000 30 C 2.417687 2.791274 2.410631 1.385346 0.000000 31 C 3.717700 2.451182 1.430008 2.453133 3.718170 32 H 12.505530 13.755949 13.976895 12.976267 11.647335 33 H 9.522337 10.873787 11.434048 10.743817 9.375077 34 H 8.961692 10.242547 10.620536 9.792594 8.446844 35 H 11.175000 12.198910 12.109752 10.973035 9.829394 36 H 6.256403 7.327816 7.316122 6.222630 4.923765 37 H 2.889113 4.222761 5.271278 5.308432 4.318426 38 H 1.084664 2.129681 3.386437 3.876497 3.408593 39 H 2.148044 1.084440 2.158413 3.411168 3.875700 40 H 3.876541 3.411089 2.158814 1.084593 2.148033 41 H 3.396671 3.875363 3.397016 2.146487 1.084153 42 H 8.311150 9.461126 9.572444 8.554023 7.267800 43 H 7.712678 8.962832 9.322948 8.514195 7.189726 31 32 33 34 35 31 C 0.000000 32 H 15.336705 0.000000 33 H 12.852542 4.164748 0.000000 34 H 12.007196 5.227164 3.859653 0.000000 35 H 13.315532 6.176489 7.360130 4.266017 0.000000 36 H 8.633212 6.800907 5.439174 4.512949 5.831055 37 H 6.603392 10.705174 7.234496 6.993526 10.083439 38 H 4.578957 12.504636 9.250397 8.877400 11.456571 39 H 2.673002 14.640039 11.589917 11.056311 13.166849 40 H 2.675661 13.319461 11.373901 10.308472 11.090948 41 H 4.596684 10.901082 8.948584 7.894892 8.967729 42 H 10.895282 4.586196 3.833178 4.531020 6.147179 43 H 10.697174 5.132120 2.763497 4.513979 7.250928 36 37 38 39 40 36 H 0.000000 37 H 5.541745 0.000000 38 H 6.612737 2.218235 0.000000 39 H 8.329307 4.665468 2.451998 0.000000 40 H 6.545264 6.333475 4.961041 4.305868 0.000000 41 H 4.113712 4.801688 4.302556 4.959799 2.479425 42 H 2.678349 7.083022 8.482672 10.393208 8.892189 43 H 3.315784 6.051776 7.672925 9.783701 9.046706 41 42 43 41 H 0.000000 42 H 6.530076 0.000000 43 H 6.679267 1.782280 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149958 0.0583487 0.0552101 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4410225344 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-76523.chk" B after Tr= 0.002103 -0.001156 0.000666 Rot= 1.000000 0.000019 -0.000006 -0.000077 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 3044. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2270 198. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3044. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3226 1010. Error on total polarization charges = 0.00859 SCF Done: E(RAPF) = -1753.54146648 A.U. after 8 cycles NFock= 8 Conv=0.41D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000007143 -0.000025009 -0.000012506 2 9 0.000002874 0.000007921 0.000013893 3 9 0.000024505 0.000022171 0.000021042 4 8 -0.000021550 -0.000030820 -0.000008729 5 1 0.000016130 -0.000001044 0.000010918 6 7 -0.000006268 -0.000009460 0.000025529 7 7 -0.000004395 0.000008065 -0.000000021 8 7 -0.000014655 0.000008821 0.000019084 9 7 -0.000005467 -0.000007203 -0.000005802 10 7 -0.000003496 0.000001696 0.000008281 11 6 0.000002511 -0.000001260 0.000004560 12 6 0.000006800 -0.000015360 -0.000039950 13 6 0.000022638 -0.000002644 -0.000010358 14 6 0.000025143 0.000029615 -0.000021323 15 6 -0.000007663 -0.000001973 -0.000002397 16 6 -0.000007872 -0.000005049 -0.000003244 17 6 -0.000005560 -0.000026780 -0.000012197 18 6 -0.000007161 0.000021302 0.000003487 19 6 0.000022116 0.000000738 0.000010539 20 6 -0.000050073 -0.000013036 -0.000035936 21 6 -0.000014454 0.000008957 0.000033716 22 6 -0.000000104 0.000026815 -0.000001919 23 6 -0.000003573 0.000006448 0.000020082 24 6 0.000010697 -0.000006523 -0.000024741 25 6 0.000000874 -0.000013729 0.000008548 26 6 -0.000003147 -0.000003214 0.000010476 27 6 0.000004655 -0.000019432 -0.000004344 28 6 -0.000007069 0.000011914 0.000018111 29 6 0.000004669 0.000002055 -0.000017138 30 6 -0.000001242 0.000025131 0.000015407 31 6 0.000014693 -0.000007396 -0.000021943 32 1 -0.000003532 0.000000960 0.000005281 33 1 0.000000137 0.000004518 -0.000004110 34 1 0.000008878 0.000004664 0.000004882 35 1 0.000003068 -0.000002597 -0.000000898 36 1 -0.000000154 -0.000005671 -0.000006879 37 1 0.000002737 0.000005089 -0.000001313 38 1 -0.000001478 0.000005524 0.000003210 39 1 0.000002172 0.000000965 -0.000002777 40 1 0.000001770 -0.000001031 -0.000000986 41 1 0.000000168 -0.000003426 0.000003089 42 1 -0.000006179 -0.000005399 0.000001607 43 1 -0.000009287 0.000004686 -0.000002227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050073 RMS 0.000013674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039554 RMS 0.000007068 Search for a local minimum. Step number 15 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 DE= -5.86D-08 DEPred=-4.45D-08 R= 1.32D+00 Trust test= 1.32D+00 RLast= 4.79D-03 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00088 0.00279 0.00671 0.00914 0.01182 Eigenvalues --- 0.01235 0.01492 0.01555 0.01709 0.01765 Eigenvalues --- 0.01788 0.01831 0.01981 0.02020 0.02063 Eigenvalues --- 0.02063 0.02088 0.02127 0.02132 0.02139 Eigenvalues --- 0.02169 0.02172 0.02186 0.02199 0.02206 Eigenvalues --- 0.02253 0.02292 0.02318 0.02356 0.02451 Eigenvalues --- 0.02466 0.02513 0.02564 0.03494 0.04495 Eigenvalues --- 0.05507 0.06336 0.06865 0.07034 0.07604 Eigenvalues --- 0.07966 0.08368 0.09497 0.12608 0.13324 Eigenvalues --- 0.15779 0.15877 0.15976 0.15995 0.16000 Eigenvalues --- 0.16001 0.16004 0.16005 0.16088 0.16379 Eigenvalues --- 0.16507 0.17629 0.20253 0.22036 0.22335 Eigenvalues --- 0.22936 0.23285 0.23429 0.23579 0.23762 Eigenvalues --- 0.23895 0.23993 0.24736 0.24890 0.24955 Eigenvalues --- 0.25008 0.25049 0.25383 0.25844 0.26232 Eigenvalues --- 0.27617 0.28190 0.30897 0.32672 0.34290 Eigenvalues --- 0.34442 0.34511 0.34955 0.35150 0.35318 Eigenvalues --- 0.35359 0.35400 0.35446 0.35521 0.35706 Eigenvalues --- 0.35811 0.35871 0.36321 0.36598 0.38417 Eigenvalues --- 0.39910 0.41092 0.41607 0.42245 0.42356 Eigenvalues --- 0.43585 0.44411 0.44716 0.45391 0.46284 Eigenvalues --- 0.46546 0.46638 0.46713 0.48091 0.48858 Eigenvalues --- 0.49171 0.50244 0.51525 0.52076 0.53135 Eigenvalues --- 0.53773 0.54291 0.55315 0.56689 0.59815 Eigenvalues --- 0.63062 0.68077 1.26943 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-7.96602317D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.02602 -0.52529 -1.06846 0.56773 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00174504 RMS(Int)= 0.00000117 Iteration 2 RMS(Cart)= 0.00000196 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 3.35159 0.00002 -0.00004 0.00005 0.00001 3.35160 R2 3.19138 0.00001 0.00011 -0.00004 0.00007 3.19145 R3 2.54399 -0.00002 -0.00002 -0.00000 -0.00003 2.54396 R4 2.58830 0.00004 -0.00007 0.00008 0.00001 2.58830 R5 1.82718 -0.00002 0.00004 -0.00003 0.00001 1.82719 R6 2.66255 0.00003 -0.00012 0.00007 -0.00005 2.66250 R7 2.56904 0.00000 -0.00003 0.00002 -0.00001 2.56903 R8 2.49487 -0.00003 -0.00001 -0.00002 -0.00003 2.49484 R9 2.55549 -0.00001 -0.00001 0.00000 -0.00001 2.55548 R10 2.49587 -0.00000 0.00002 -0.00001 0.00000 2.49587 R11 2.54653 0.00002 0.00002 0.00001 0.00002 2.54655 R12 2.72393 -0.00002 -0.00001 -0.00002 -0.00003 2.72390 R13 2.53415 -0.00001 -0.00003 -0.00000 -0.00003 2.53412 R14 2.53329 -0.00000 0.00003 -0.00002 0.00001 2.53330 R15 2.19713 0.00001 -0.00001 0.00001 -0.00000 2.19713 R16 2.04411 -0.00001 0.00000 -0.00000 -0.00000 2.04411 R17 2.04141 -0.00001 -0.00000 -0.00000 -0.00000 2.04140 R18 2.92775 -0.00001 -0.00002 -0.00003 -0.00005 2.92770 R19 2.05596 -0.00001 -0.00001 0.00000 -0.00001 2.05595 R20 2.06525 -0.00001 0.00001 -0.00001 -0.00000 2.06525 R21 2.96137 0.00001 0.00023 -0.00008 0.00015 2.96152 R22 2.79185 0.00002 -0.00003 0.00004 0.00001 2.79186 R23 2.64313 -0.00001 0.00002 -0.00000 0.00001 2.64314 R24 2.63810 0.00001 -0.00002 0.00001 -0.00002 2.63808 R25 2.62213 0.00000 -0.00001 0.00000 -0.00001 2.62213 R26 2.04748 -0.00001 -0.00000 -0.00001 -0.00001 2.04747 R27 2.64082 0.00002 0.00003 0.00000 0.00003 2.64085 R28 2.60851 0.00000 -0.00007 0.00004 -0.00003 2.60848 R29 2.05887 -0.00000 -0.00000 -0.00000 -0.00000 2.05886 R30 2.58388 -0.00002 -0.00000 -0.00001 -0.00001 2.58387 R31 2.61471 -0.00001 0.00006 -0.00003 0.00003 2.61474 R32 2.05051 -0.00001 -0.00001 -0.00000 -0.00001 2.05050 R33 2.64926 -0.00001 -0.00005 0.00002 -0.00003 2.64923 R34 2.04381 -0.00001 -0.00000 -0.00000 -0.00001 2.04380 R35 2.78090 0.00002 0.00004 -0.00000 0.00003 2.78093 R36 2.64896 0.00001 0.00001 -0.00001 0.00000 2.64897 R37 2.65005 0.00002 0.00002 0.00000 0.00002 2.65007 R38 2.61930 -0.00001 -0.00003 0.00001 -0.00002 2.61928 R39 2.04972 -0.00001 -0.00000 -0.00001 -0.00001 2.04971 R40 2.64882 0.00001 0.00001 0.00001 0.00001 2.64883 R41 2.04929 -0.00000 0.00001 -0.00001 0.00000 2.04930 R42 2.64985 0.00001 -0.00001 0.00001 -0.00000 2.64985 R43 2.70232 -0.00002 -0.00000 -0.00002 -0.00002 2.70231 R44 2.61793 -0.00002 -0.00001 -0.00001 -0.00002 2.61791 R45 2.04958 -0.00000 0.00001 -0.00001 0.00000 2.04959 R46 2.04875 -0.00000 -0.00001 -0.00000 -0.00001 2.04875 A1 1.55410 -0.00001 0.00001 -0.00002 -0.00001 1.55409 A2 1.90396 0.00001 0.00002 0.00000 0.00002 1.90398 A3 1.78736 -0.00000 0.00001 -0.00000 0.00001 1.78736 A4 1.78522 -0.00001 0.00000 -0.00002 -0.00002 1.78520 A5 1.91536 -0.00000 -0.00001 0.00002 0.00001 1.91537 A6 2.11176 -0.00001 0.00000 -0.00003 -0.00003 2.11173 A7 2.25553 0.00001 0.00001 0.00001 0.00002 2.25555 A8 1.95872 0.00000 0.00002 -0.00001 0.00001 1.95873 A9 2.01110 0.00001 0.00000 0.00001 0.00001 2.01111 A10 2.15106 -0.00000 0.00001 0.00000 0.00001 2.15108 A11 2.12100 -0.00001 -0.00001 -0.00002 -0.00003 2.12097 A12 1.92572 0.00000 0.00000 -0.00001 -0.00001 1.92571 A13 2.21570 -0.00000 -0.00006 0.00003 -0.00003 2.21567 A14 2.14176 -0.00000 0.00006 -0.00002 0.00004 2.14180 A15 1.96065 -0.00001 0.00002 -0.00003 -0.00002 1.96064 A16 1.87778 0.00000 0.00003 0.00001 0.00003 1.87782 A17 1.90816 0.00001 -0.00002 0.00002 0.00000 1.90817 A18 1.92055 -0.00000 -0.00003 0.00001 -0.00002 1.92052 A19 1.88336 -0.00000 -0.00002 -0.00001 -0.00003 1.88334 A20 1.91321 0.00000 0.00003 0.00000 0.00003 1.91325 A21 1.83669 -0.00000 0.00006 -0.00006 0.00001 1.83669 A22 1.95189 0.00000 -0.00007 0.00006 -0.00000 1.95189 A23 1.95715 -0.00001 0.00011 -0.00005 0.00006 1.95722 A24 1.93237 0.00000 -0.00000 0.00003 0.00002 1.93239 A25 1.93980 0.00000 0.00017 -0.00003 0.00014 1.93994 A26 1.84808 -0.00000 -0.00026 0.00004 -0.00022 1.84786 A27 2.09261 -0.00000 -0.00012 0.00007 -0.00005 2.09256 A28 2.12557 0.00000 0.00002 -0.00003 -0.00000 2.12557 A29 2.06363 0.00000 0.00009 -0.00005 0.00005 2.06368 A30 2.07797 -0.00000 -0.00004 0.00001 -0.00003 2.07795 A31 2.13526 -0.00001 0.00003 -0.00003 0.00000 2.13526 A32 2.06824 0.00001 -0.00000 0.00002 0.00002 2.06826 A33 2.06559 0.00000 0.00002 0.00000 0.00002 2.06561 A34 2.09010 0.00000 -0.00003 0.00001 -0.00002 2.09008 A35 2.12604 -0.00000 0.00001 -0.00000 0.00000 2.12605 A36 2.06470 0.00000 -0.00005 0.00005 -0.00001 2.06469 A37 2.06923 -0.00000 0.00006 -0.00005 0.00002 2.06925 A38 2.14751 0.00000 -0.00002 0.00001 -0.00001 2.14750 A39 2.09943 -0.00001 0.00014 -0.00010 0.00004 2.09947 A40 2.05640 -0.00000 0.00010 -0.00007 0.00003 2.05643 A41 2.09593 -0.00001 0.00004 -0.00004 0.00000 2.09593 A42 2.13011 0.00001 -0.00014 0.00010 -0.00004 2.13007 A43 2.23132 -0.00001 0.00001 -0.00002 -0.00001 2.23131 A44 2.04208 0.00000 0.00001 -0.00002 -0.00001 2.04207 A45 2.00975 0.00001 -0.00002 0.00004 0.00002 2.00977 A46 1.96601 0.00000 -0.00000 0.00001 0.00001 1.96601 A47 2.19055 -0.00000 0.00001 -0.00001 -0.00000 2.19054 A48 2.12541 0.00000 -0.00001 0.00000 -0.00000 2.12540 A49 1.94825 0.00000 -0.00004 0.00002 -0.00002 1.94823 A50 2.09928 0.00000 -0.00003 -0.00001 -0.00004 2.09923 A51 2.23563 -0.00000 0.00008 -0.00002 0.00006 2.23568 A52 1.99764 0.00001 0.00001 0.00000 0.00001 1.99765 A53 2.09667 0.00000 -0.00006 0.00001 -0.00005 2.09662 A54 2.18882 -0.00001 0.00005 -0.00001 0.00004 2.18886 A55 2.12316 0.00000 0.00005 0.00001 0.00005 2.12321 A56 2.08087 -0.00000 -0.00000 -0.00001 -0.00002 2.08085 A57 2.07916 -0.00000 -0.00004 0.00001 -0.00003 2.07913 A58 2.10583 0.00000 0.00003 -0.00001 0.00002 2.10585 A59 2.10795 0.00000 0.00001 0.00002 0.00002 2.10797 A60 2.06939 -0.00000 -0.00003 -0.00001 -0.00004 2.06935 A61 2.08988 -0.00000 0.00001 -0.00000 0.00001 2.08989 A62 2.09969 -0.00000 0.00000 -0.00000 -0.00000 2.09969 A63 2.09361 0.00000 -0.00001 0.00001 -0.00001 2.09360 A64 2.09565 0.00000 -0.00003 0.00001 -0.00002 2.09563 A65 2.09272 -0.00000 0.00001 -0.00001 0.00001 2.09273 A66 2.09481 -0.00000 0.00002 0.00000 0.00002 2.09483 A67 2.08938 -0.00000 0.00002 -0.00001 0.00001 2.08939 A68 2.09326 0.00000 -0.00002 0.00001 -0.00001 2.09325 A69 2.10055 -0.00000 -0.00001 0.00000 -0.00000 2.10054 A70 2.10647 0.00000 0.00001 0.00000 0.00001 2.10648 A71 2.07812 -0.00000 -0.00001 -0.00000 -0.00002 2.07811 A72 2.09859 0.00000 0.00000 0.00000 0.00000 2.09860 A73 3.14120 -0.00000 0.00001 -0.00002 -0.00001 3.14120 A74 3.14147 -0.00001 0.00005 -0.00011 -0.00006 3.14141 D1 -0.00596 0.00000 0.00002 0.00000 0.00002 -0.00594 D2 3.08291 -0.00000 -0.00003 -0.00002 -0.00005 3.08286 D3 0.00018 -0.00000 0.00005 -0.00001 0.00004 0.00022 D4 3.13349 0.00000 0.00026 0.00001 0.00027 3.13376 D5 -2.88489 -0.00001 -0.00022 -0.00012 -0.00033 -2.88522 D6 -0.78577 -0.00000 -0.00022 -0.00009 -0.00030 -0.78608 D7 1.28724 -0.00001 -0.00052 -0.00002 -0.00054 1.28670 D8 0.00248 -0.00000 0.00007 -0.00008 -0.00001 0.00248 D9 3.13677 0.00000 -0.00000 0.00000 0.00000 3.13677 D10 -0.00474 -0.00000 -0.00004 0.00004 -0.00000 -0.00474 D11 3.13786 0.00000 -0.00004 0.00003 -0.00000 3.13786 D12 -0.00371 -0.00000 0.00004 -0.00006 -0.00001 -0.00372 D13 -3.11311 -0.00000 0.00004 -0.00008 -0.00004 -3.11315 D14 0.00074 0.00000 -0.00007 0.00008 0.00001 0.00075 D15 -3.13369 -0.00000 -0.00000 0.00000 0.00000 -3.13368 D16 0.00561 0.00000 -0.00000 0.00001 0.00001 0.00562 D17 -3.13694 0.00000 -0.00000 0.00002 0.00001 -3.13693 D18 3.11158 0.00000 0.00000 0.00004 0.00004 3.11162 D19 -0.03097 0.00000 -0.00000 0.00004 0.00004 -0.03093 D20 1.78370 0.00000 -0.00003 0.00003 -0.00000 1.78369 D21 -0.33265 0.00000 -0.00002 0.00003 0.00001 -0.33263 D22 -2.40920 -0.00000 -0.00006 0.00002 -0.00004 -2.40925 D23 -1.31878 -0.00000 -0.00004 -0.00000 -0.00004 -1.31881 D24 2.84807 0.00000 -0.00003 0.00001 -0.00002 2.84805 D25 0.77151 -0.00000 -0.00006 -0.00001 -0.00008 0.77143 D26 0.01030 0.00000 -0.00008 0.00001 -0.00008 0.01023 D27 -3.08081 0.00000 -0.00004 0.00003 -0.00001 -3.08082 D28 -0.01037 -0.00000 0.00012 -0.00001 0.00011 -0.01026 D29 3.14156 -0.00000 -0.00001 -0.00001 -0.00002 3.14155 D30 1.13858 0.00000 -0.00006 0.00009 0.00003 1.13861 D31 -0.97338 0.00000 -0.00002 0.00003 0.00002 -0.97336 D32 -3.02222 -0.00000 0.00021 -0.00002 0.00019 -3.02203 D33 -3.05295 0.00000 -0.00004 0.00008 0.00005 -3.05291 D34 1.11828 0.00000 0.00001 0.00002 0.00003 1.11831 D35 -0.93056 -0.00000 0.00023 -0.00003 0.00020 -0.93036 D36 -0.96608 0.00000 -0.00003 0.00009 0.00005 -0.96602 D37 -3.07803 -0.00000 0.00001 0.00003 0.00004 -3.07799 D38 1.15631 -0.00000 0.00023 -0.00002 0.00021 1.15653 D39 -0.04655 -0.00000 0.00007 -0.00001 0.00006 -0.04649 D40 -3.13084 0.00000 0.00002 0.00013 0.00015 -3.13069 D41 1.99570 -0.00000 0.00010 -0.00002 0.00008 1.99579 D42 -1.08859 0.00000 0.00005 0.00012 0.00017 -1.08842 D43 -2.18316 0.00000 0.00015 -0.00002 0.00013 -2.18303 D44 1.01573 0.00001 0.00009 0.00013 0.00022 1.01595 D45 0.10601 0.00000 -0.00042 0.00018 -0.00024 0.10576 D46 -3.02671 0.00000 -0.00017 0.00010 -0.00007 -3.02677 D47 -1.94444 0.00001 -0.00068 0.00030 -0.00038 -1.94482 D48 1.20603 0.00001 -0.00043 0.00023 -0.00021 1.20582 D49 2.23926 0.00000 -0.00061 0.00026 -0.00035 2.23891 D50 -0.89345 0.00000 -0.00036 0.00018 -0.00017 -0.89363 D51 -3.10910 0.00000 0.00007 0.00006 0.00013 -3.10897 D52 -0.03138 0.00000 -0.00016 0.00011 -0.00005 -0.03143 D53 -0.02279 0.00000 0.00012 -0.00008 0.00004 -0.02275 D54 3.05493 -0.00000 -0.00010 -0.00003 -0.00014 3.05480 D55 0.05899 -0.00000 -0.00011 0.00005 -0.00006 0.05893 D56 -3.12412 -0.00000 -0.00006 -0.00018 -0.00024 -3.12436 D57 -3.02623 0.00000 -0.00016 0.00019 0.00003 -3.02619 D58 0.07385 -0.00000 -0.00011 -0.00004 -0.00015 0.07370 D59 3.14078 0.00000 0.00005 -0.00000 0.00004 3.14082 D60 -0.05887 0.00000 -0.00007 0.00011 0.00004 -0.05883 D61 0.06059 0.00000 0.00026 -0.00005 0.00022 0.06080 D62 -3.13906 0.00000 0.00014 0.00007 0.00021 -3.13885 D63 -3.10992 -0.00000 -0.00012 0.00010 -0.00002 -3.10994 D64 0.09322 -0.00000 0.00002 -0.00004 -0.00003 0.09320 D65 0.09053 -0.00000 -0.00000 -0.00002 -0.00002 0.09051 D66 -2.98952 -0.00000 0.00014 -0.00016 -0.00002 -2.98954 D67 -0.03940 -0.00000 0.00002 -0.00011 -0.00009 -0.03948 D68 3.03770 -0.00000 -0.00012 0.00004 -0.00008 3.03762 D69 3.05675 0.00000 0.00009 -0.00010 -0.00001 3.05674 D70 -0.04241 0.00000 0.00004 0.00014 0.00018 -0.04224 D71 0.07907 0.00000 0.00060 -0.00009 0.00051 0.07958 D72 -3.11976 -0.00000 0.00055 -0.00012 0.00043 -3.11933 D73 -3.07126 0.00000 0.00035 -0.00002 0.00033 -3.07093 D74 0.01309 0.00000 0.00031 -0.00005 0.00026 0.01335 D75 0.00572 0.00000 -0.00011 0.00002 -0.00009 0.00563 D76 3.13634 0.00000 0.00003 0.00001 0.00004 3.13638 D77 -3.12679 -0.00000 -0.00035 -0.00000 -0.00035 -3.12714 D78 0.00383 -0.00000 -0.00021 -0.00001 -0.00022 0.00361 D79 -3.07215 -0.00000 -0.00271 -0.00009 -0.00280 -3.07496 D80 0.06928 -0.00000 -0.00263 -0.00009 -0.00273 0.06655 D81 0.08099 -0.00000 -0.00286 -0.00008 -0.00294 0.07805 D82 -3.06077 -0.00000 -0.00278 -0.00008 -0.00286 -3.06363 D83 -3.13885 -0.00000 -0.00001 -0.00001 -0.00002 -3.13887 D84 0.00876 -0.00000 -0.00022 -0.00002 -0.00024 0.00852 D85 0.00290 -0.00000 -0.00009 -0.00001 -0.00010 0.00281 D86 -3.13267 -0.00000 -0.00029 -0.00002 -0.00031 -3.13298 D87 3.13914 0.00000 0.00001 0.00001 0.00002 3.13916 D88 -0.00126 0.00000 -0.00001 0.00001 -0.00000 -0.00127 D89 -0.00261 0.00000 0.00008 0.00001 0.00009 -0.00252 D90 3.14017 0.00000 0.00006 0.00001 0.00007 3.14024 D91 -0.00107 -0.00000 0.00004 -0.00000 0.00004 -0.00103 D92 -3.14064 -0.00000 -0.00003 -0.00000 -0.00004 -3.14068 D93 3.13463 0.00000 0.00024 0.00001 0.00025 3.13488 D94 -0.00494 0.00000 0.00017 0.00000 0.00017 -0.00476 D95 -0.00109 0.00000 0.00002 0.00001 0.00003 -0.00106 D96 3.14131 0.00000 -0.00002 0.00001 -0.00001 3.14130 D97 3.13849 0.00000 0.00009 0.00001 0.00010 3.13859 D98 -0.00230 0.00000 0.00005 0.00001 0.00006 -0.00224 D99 0.00138 -0.00000 -0.00003 -0.00001 -0.00003 0.00134 D100 -3.14098 -0.00000 -0.00001 -0.00000 -0.00001 -3.14099 D101 -3.14102 -0.00000 0.00001 -0.00001 0.00001 -3.14102 D102 -0.00019 -0.00000 0.00003 -0.00000 0.00003 -0.00016 D103 0.00049 -0.00000 -0.00002 -0.00000 -0.00003 0.00047 D104 3.14088 0.00000 -0.00001 0.00000 -0.00001 3.14087 D105 -3.14034 -0.00000 -0.00004 -0.00001 -0.00005 -3.14038 D106 0.00005 -0.00000 -0.00002 -0.00001 -0.00003 0.00002 Item Value Threshold Converged? Maximum Force 0.000040 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.010910 0.000006 NO RMS Displacement 0.001745 0.000004 NO Predicted change in Energy=-3.862989D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.186897 5.348655 7.722282 2 9 0 -0.345887 7.425024 1.453880 3 9 0 2.950325 10.165421 4.810474 4 8 0 2.718958 5.927214 5.037907 5 1 0 1.771155 5.741725 4.991319 6 7 0 5.180803 6.078804 1.630752 7 7 0 4.918967 8.143337 2.520880 8 7 0 4.750628 7.191826 3.466932 9 7 0 1.879703 7.720713 8.749049 10 7 0 -0.096241 9.158589 15.950598 11 6 0 5.174475 7.425137 1.442311 12 6 0 4.906091 5.971171 2.917572 13 6 0 4.412822 7.544976 4.822984 14 6 0 2.911837 7.319598 5.133622 15 6 0 2.011722 8.103892 4.118391 16 6 0 1.194859 7.403079 3.225121 17 6 0 0.434555 8.113885 2.307493 18 6 0 0.409412 9.511093 2.296656 19 6 0 1.249575 10.187384 3.158114 20 6 0 2.046828 9.496532 4.027991 21 6 0 2.560294 7.839775 6.470971 22 6 0 2.200938 7.117629 7.595197 23 6 0 1.752941 5.497149 9.347651 24 6 0 1.635824 6.840685 9.730472 25 6 0 1.266751 7.315614 11.073548 26 6 0 1.081872 6.427957 12.142592 27 6 0 0.731176 6.897617 13.398616 28 6 0 0.560526 8.273681 13.603786 29 6 0 0.745438 9.170639 12.541927 30 6 0 1.095554 8.690466 11.290523 31 6 0 0.198378 8.762003 14.898115 32 1 0 5.369638 7.891010 0.485787 33 1 0 4.811463 5.058189 3.487205 34 1 0 1.176687 6.320556 3.183457 35 1 0 -0.311429 10.014080 1.652908 36 1 0 2.573887 8.917098 6.599742 37 1 0 1.594352 4.614709 9.952518 38 1 0 1.215140 5.360121 12.006764 39 1 0 0.590424 6.205858 14.221824 40 1 0 0.613367 10.235001 12.703293 41 1 0 1.240015 9.376245 10.463348 42 1 0 4.669325 8.592890 4.963480 43 1 0 4.994954 6.928971 5.512947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072423 0.000000 3 F 5.680025 5.444401 0.000000 4 O 2.797087 4.947924 4.250606 0.000000 5 H 2.790252 4.452958 4.581727 0.966905 0.000000 6 N 6.826664 5.691036 5.637916 4.206229 4.799242 7 N 6.506077 5.419700 3.634091 4.010818 4.666853 8 N 5.298868 5.484635 3.726722 2.862672 3.647438 9 N 2.602936 7.632835 4.757646 4.206371 4.248377 10 N 9.350588 14.602137 11.592999 11.724076 11.630475 11 C 7.257785 5.520374 4.878578 4.604524 5.197299 12 C 5.555788 5.642638 4.999983 3.046523 3.765753 13 C 4.264329 5.831857 3.000964 2.352131 3.202882 14 C 3.333365 4.915727 2.864369 1.408935 1.952201 15 C 4.539830 3.621988 2.368513 2.466499 2.529764 16 C 5.042743 2.347696 3.636693 2.790563 2.492321 17 C 6.327491 1.346207 4.099123 4.177940 3.823161 18 C 7.065605 2.373273 3.633685 5.068791 4.829460 19 C 6.717403 3.616703 2.371355 4.882801 4.836999 20 C 5.556284 4.079494 1.369672 3.769843 3.886202 21 C 2.812629 5.812840 2.884095 2.395148 2.685875 22 C 1.773589 6.655567 4.195866 2.867955 2.976240 23 C 1.688843 8.392460 6.619098 4.437571 4.363230 24 C 2.561769 8.530568 6.081789 4.901813 4.866785 25 C 3.993317 9.754516 7.083919 6.361252 6.302782 26 C 4.682426 10.829645 8.439177 7.308033 7.217114 27 C 6.061285 12.004788 9.453007 8.648377 8.549871 28 C 6.767048 12.213190 9.306565 9.139968 9.058202 29 C 6.317780 11.277542 8.101017 8.409810 8.355910 30 C 5.009099 10.021907 6.899760 7.026109 6.987953 31 C 8.191320 13.521508 10.550038 10.564708 10.475702 32 H 8.304232 5.815631 5.452425 5.621778 6.153724 33 H 4.990852 6.027817 5.594524 2.745626 3.460210 34 H 4.750374 2.555292 4.536073 2.443829 1.989171 35 H 8.052647 2.596922 4.542264 6.110968 5.808197 36 H 3.760804 6.101742 2.213932 3.376356 3.648889 37 H 2.421515 9.159107 7.686981 5.209684 5.090670 38 H 4.393316 10.865725 8.825438 7.151785 7.047783 39 H 6.747412 12.860149 10.479540 9.431471 9.317284 40 H 7.152820 11.634664 8.231816 9.041498 9.000253 41 H 4.963014 9.353762 5.958434 6.596855 6.590520 42 H 4.929351 6.231657 2.334786 3.303831 4.065624 43 H 3.906885 6.726565 3.892118 2.531668 3.474842 6 7 8 9 10 6 N 0.000000 7 N 2.263445 0.000000 8 N 2.189846 1.352303 0.000000 9 N 8.016438 6.943041 6.035121 0.000000 10 N 15.568888 14.371513 13.535221 7.604877 0.000000 11 C 1.359471 1.320760 2.081627 8.020680 15.533052 12 C 1.320212 2.208129 1.347577 6.798973 14.319313 13 C 3.595803 2.431851 1.441424 4.675635 12.114422 14 C 4.354064 3.396105 2.485021 3.781204 11.377056 15 C 4.509146 3.317479 2.959369 4.648360 12.064702 16 C 4.492601 3.861724 3.570237 5.575274 12.910713 17 C 5.208301 4.489582 4.563220 6.613371 13.693337 18 C 5.915252 4.717745 5.059121 6.855698 13.667849 19 C 5.887938 4.248368 4.618019 6.143296 12.904158 20 C 5.220097 3.514499 3.596803 5.046767 12.118396 21 C 5.778911 4.610717 3.773811 2.380550 9.932763 22 C 6.747841 5.847089 4.852731 1.340998 8.902544 23 C 8.463988 7.976893 6.814757 2.306215 7.773322 24 C 8.874278 8.028333 7.004087 1.340566 6.860226 25 C 10.296402 9.336591 8.367397 2.437850 5.388870 26 C 11.288132 10.499674 9.450415 3.718049 4.831689 27 C 12.607628 11.722395 10.718251 4.859535 3.508450 28 C 13.019907 11.909819 11.021940 5.061075 2.592669 29 C 12.177260 10.903902 10.114978 4.216014 3.511069 30 C 10.808386 9.582508 8.764363 2.830972 4.832786 31 C 14.423836 13.261322 12.404047 6.459269 1.162670 32 H 2.151905 2.099614 3.123981 8.971630 16.451230 33 H 2.150462 3.234730 2.134601 6.585686 14.008391 34 H 4.301428 4.214996 3.689515 5.781910 13.140574 35 H 6.756589 5.622286 6.072909 7.772760 14.324878 36 H 6.288305 4.768146 4.186796 2.555924 9.727611 37 H 9.179215 8.873190 7.659401 3.343205 7.712452 38 H 11.131245 10.556828 9.422502 4.077591 5.630445 39 H 13.402344 12.625458 11.573553 5.823083 3.489812 40 H 12.678194 11.251434 10.568264 4.853998 3.493880 41 H 10.218497 8.839544 8.126864 2.467552 5.651803 42 H 4.205867 2.496140 2.051644 4.782594 11.989470 43 H 3.978537 3.230003 2.077249 4.561140 11.825229 11 12 13 14 15 11 C 0.000000 12 C 2.088646 0.000000 13 C 3.467481 2.520073 0.000000 14 C 4.330871 3.272030 1.549273 0.000000 15 C 4.198228 3.790493 2.564005 1.567169 0.000000 16 C 4.360761 3.989761 3.595634 2.568532 1.398690 17 C 4.867212 4.995804 4.741092 3.841200 2.401438 18 C 5.271332 5.756449 5.125938 4.371860 2.804698 19 C 5.096943 5.586091 4.445249 3.858748 2.417423 20 C 4.556160 4.672963 3.168361 2.590309 1.396012 21 C 5.682719 4.649848 2.496924 1.477386 2.430087 22 C 6.840650 5.523802 3.572145 2.570121 3.618936 23 C 8.827141 7.177253 5.633931 4.735230 5.848695 24 C 9.030905 7.606990 5.682533 4.794643 5.764759 25 C 10.394375 9.031736 7.001423 6.163526 7.039217 26 C 11.499556 9.996714 8.119090 7.298593 8.249921 27 C 12.766144 11.319916 9.354949 8.558241 9.445501 28 C 13.034954 11.763531 9.616324 8.842094 9.597267 29 C 12.077443 10.962474 8.699114 7.937420 8.584719 30 C 10.734334 9.592761 7.358361 6.563962 7.254165 31 C 14.408589 13.171360 10.988675 10.236637 10.950972 32 H 1.081695 3.132768 4.454942 5.288635 4.951436 33 H 3.148938 1.080265 2.850847 3.381308 4.184884 34 H 4.498221 3.755159 3.828814 2.794991 2.179833 35 H 6.069771 6.720640 6.201968 5.455735 3.889017 36 H 5.965576 5.260801 2.901942 2.194475 2.671036 37 H 9.650876 7.892912 6.545407 5.681017 6.810700 38 H 11.469450 9.829034 8.161217 7.345639 8.389831 39 H 13.631438 12.102321 10.234362 9.445888 10.377957 40 H 12.470315 11.505132 9.152670 8.431042 8.955310 41 H 10.033240 9.053915 6.725620 5.952375 6.517123 42 H 3.743989 3.333947 1.087960 2.176920 2.831280 43 H 4.104690 2.767895 1.092881 2.153103 3.496412 16 17 18 19 20 16 C 0.000000 17 C 1.387569 0.000000 18 C 2.433659 1.397476 0.000000 19 C 2.785648 2.384787 1.380346 0.000000 20 C 2.398540 2.733358 2.383037 1.367323 0.000000 21 C 3.548331 4.682782 4.984427 4.266647 2.996105 22 C 4.493465 5.663253 6.083812 5.478703 4.290441 23 C 6.436566 7.625566 8.223949 7.782162 6.661847 24 C 6.544488 7.626578 7.993547 7.385490 6.304025 25 C 7.849243 8.841578 9.087849 8.420300 7.416522 26 C 8.971339 9.999527 10.339265 9.740753 8.728920 27 C 10.196592 11.161555 11.409966 10.768435 9.812947 28 C 10.434415 11.298125 11.375642 10.641857 9.767308 29 C 9.493636 10.293542 10.256433 9.452189 8.618987 30 C 8.168104 9.025751 9.057255 8.270463 7.368788 31 C 11.794000 12.609504 12.625469 11.872841 11.050607 32 H 5.017051 5.265294 5.523382 5.421215 5.115269 33 H 4.318220 5.466839 6.373682 6.253318 5.256857 34 H 1.083477 2.129343 3.399213 3.867597 3.399588 35 H 3.399718 2.143761 1.089504 2.175411 3.386775 36 H 3.947408 4.862642 4.853281 3.900286 2.688390 37 H 7.293316 8.487388 9.164654 8.794174 7.690055 38 H 9.016171 10.112783 10.590844 10.079795 9.025654 39 H 11.078183 12.067151 12.376065 11.776787 10.810360 40 H 9.909271 10.611492 10.433779 9.566477 8.823889 41 H 7.502489 8.292182 8.209930 7.350135 6.486851 42 H 4.063182 5.021651 5.109003 4.182875 2.927319 43 H 4.460902 5.698789 6.167583 5.494575 4.181975 21 22 23 24 25 21 C 0.000000 22 C 1.383659 0.000000 23 C 3.796709 2.428529 0.000000 24 C 3.532303 2.226084 1.401912 0.000000 25 C 4.809544 3.607053 2.553804 1.471607 0.000000 26 C 6.028785 4.733578 3.021330 2.509090 1.401774 27 C 7.226728 5.990683 4.406318 3.778480 2.422293 28 C 7.420539 6.334868 5.219738 4.267588 2.796203 29 C 6.474674 5.550088 4.971216 3.758424 2.422607 30 C 5.108543 4.165468 3.795284 2.479383 1.402357 31 C 8.800336 7.748989 6.624469 5.697565 4.226201 32 H 6.611919 7.821923 9.866291 10.025405 11.369496 33 H 4.659168 5.285049 6.625110 7.227750 8.672575 34 H 3.876873 4.598681 6.245587 6.583673 7.953100 35 H 6.015657 7.071930 9.158239 8.894339 9.925766 36 H 1.085077 2.090002 4.463295 3.872069 4.928316 37 H 4.843063 3.491349 1.081534 2.237408 2.942604 38 H 6.213141 4.850006 2.716411 2.747827 2.167374 39 H 8.162462 6.880209 5.060759 4.654902 3.405968 40 H 6.954816 6.191206 5.916604 4.626496 3.406728 41 H 4.476935 3.775051 4.068815 2.668864 2.149246 42 H 2.699578 3.898110 6.108179 5.915789 7.109280 43 H 2.770369 3.489683 5.221659 5.392501 6.705914 26 27 28 29 30 26 C 0.000000 27 C 1.386061 0.000000 28 C 2.411138 1.401701 0.000000 29 C 2.791946 2.429146 1.402238 0.000000 30 C 2.417676 2.791261 2.410633 1.385338 0.000000 31 C 3.717693 2.451184 1.429999 2.453137 3.718167 32 H 12.506261 13.756574 13.976977 12.975792 11.646855 33 H 9.523752 10.875124 11.434819 10.743966 9.375137 34 H 8.960281 10.241141 10.619681 9.792340 8.446749 35 H 11.172960 12.196763 12.108376 10.972652 9.829301 36 H 6.256606 7.327932 7.316027 6.222305 4.923439 37 H 2.889105 4.222836 5.271492 5.308691 4.318664 38 H 1.084658 2.129641 3.386419 3.876477 3.408593 39 H 2.148035 1.084441 2.158415 3.411159 3.875688 40 H 3.876528 3.411082 2.158809 1.084595 2.148025 41 H 3.396657 3.875347 3.397014 2.146479 1.084149 42 H 8.312424 9.462267 9.572826 8.553569 7.267243 43 H 7.714624 8.964629 9.323845 8.514108 7.189476 31 32 33 34 35 31 C 0.000000 32 H 15.336746 0.000000 33 H 12.853314 4.164726 0.000000 34 H 12.006289 5.227292 3.859719 0.000000 35 H 13.314019 6.176092 7.359995 4.266050 0.000000 36 H 8.633082 6.800700 5.439284 4.512782 5.830916 37 H 6.603615 10.705415 7.235105 6.993179 10.083091 38 H 4.578921 12.505925 9.252437 8.875509 11.453911 39 H 2.673003 14.641015 11.591651 11.054520 13.164100 40 H 2.675665 13.318553 11.373640 10.308612 11.091215 41 H 4.596680 10.900065 8.948041 7.895446 8.968705 42 H 10.895639 4.586154 3.833237 4.531059 6.147160 43 H 10.698063 5.132079 2.763535 4.513962 7.250896 36 37 38 39 40 36 H 0.000000 37 H 5.541764 0.000000 38 H 6.613181 2.217965 0.000000 39 H 8.329531 4.665469 2.451945 0.000000 40 H 6.544757 6.333781 4.961022 4.305862 0.000000 41 H 4.113087 4.801951 4.302559 4.959785 2.479416 42 H 2.678305 7.083211 8.484694 10.394820 8.891121 43 H 3.315922 6.052247 7.675803 9.786078 9.045951 41 42 43 41 H 0.000000 42 H 6.528580 0.000000 43 H 6.677963 1.782294 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149809 0.0583504 0.0552136 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4538795521 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-76523.chk" B after Tr= 0.002558 -0.001402 0.000794 Rot= 1.000000 0.000024 -0.000007 -0.000093 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37192323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3204. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 2623 2490. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3204. Iteration 1 A^-1*A deviation from orthogonality is 3.18D-15 for 1957 1840. Error on total polarization charges = 0.00859 SCF Done: E(RAPF) = -1753.54146654 A.U. after 8 cycles NFock= 8 Conv=0.42D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000018582 0.000002511 2 9 0.000000566 0.000001548 0.000007806 3 9 0.000018909 0.000016848 0.000019275 4 8 -0.000028028 -0.000038448 -0.000006725 5 1 0.000019332 0.000000172 0.000006722 6 7 -0.000003505 -0.000009346 0.000010283 7 7 0.000000256 -0.000003576 -0.000005187 8 7 -0.000011476 0.000001496 0.000017327 9 7 -0.000001423 -0.000007945 -0.000009900 10 7 -0.000001415 0.000002453 0.000009847 11 6 0.000002108 0.000011139 -0.000003266 12 6 0.000004202 -0.000007057 -0.000023972 13 6 0.000013131 -0.000005023 0.000001113 14 6 0.000002518 0.000055042 -0.000020888 15 6 0.000010048 -0.000023596 0.000009194 16 6 -0.000004528 0.000004695 -0.000006618 17 6 -0.000003939 -0.000017521 -0.000012060 18 6 -0.000007612 0.000011661 0.000002453 19 6 0.000019827 0.000009372 0.000019189 20 6 -0.000039304 -0.000008948 -0.000042872 21 6 -0.000008732 -0.000006607 0.000024404 22 6 0.000006569 0.000026673 -0.000003476 23 6 0.000001176 0.000002722 0.000000210 24 6 0.000004506 -0.000002026 -0.000004805 25 6 -0.000000201 -0.000007247 0.000007692 26 6 0.000000634 -0.000007074 0.000000625 27 6 0.000001624 -0.000010505 0.000005741 28 6 -0.000002506 0.000003965 0.000010577 29 6 0.000002505 0.000008213 -0.000009460 30 6 0.000000591 0.000013421 0.000008104 31 6 0.000009174 -0.000006696 -0.000020107 32 1 -0.000002950 -0.000000403 0.000002400 33 1 -0.000000312 0.000006836 0.000000178 34 1 0.000004216 0.000002835 0.000010582 35 1 0.000000191 -0.000003762 -0.000000890 36 1 -0.000003500 -0.000002980 -0.000005877 37 1 0.000002446 0.000002851 -0.000001361 38 1 -0.000001239 0.000005643 0.000003498 39 1 0.000002376 0.000000953 -0.000003455 40 1 0.000001948 -0.000002357 -0.000001474 41 1 -0.000000272 -0.000001804 0.000003056 42 1 -0.000001150 -0.000003838 0.000000227 43 1 -0.000007225 0.000006805 -0.000000621 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055042 RMS 0.000012065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038895 RMS 0.000005715 Search for a local minimum. Step number 16 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -5.21D-08 DEPred=-3.86D-08 R= 1.35D+00 Trust test= 1.35D+00 RLast= 5.91D-03 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00074 0.00278 0.00545 0.00905 0.01181 Eigenvalues --- 0.01267 0.01479 0.01557 0.01709 0.01749 Eigenvalues --- 0.01787 0.01823 0.01984 0.02019 0.02047 Eigenvalues --- 0.02063 0.02064 0.02127 0.02132 0.02169 Eigenvalues --- 0.02172 0.02179 0.02199 0.02203 0.02207 Eigenvalues --- 0.02277 0.02298 0.02345 0.02367 0.02441 Eigenvalues --- 0.02464 0.02512 0.02561 0.03528 0.04473 Eigenvalues --- 0.05519 0.06330 0.06862 0.07054 0.07673 Eigenvalues --- 0.07936 0.08361 0.09447 0.12538 0.13439 Eigenvalues --- 0.15759 0.15837 0.15978 0.15995 0.16000 Eigenvalues --- 0.16003 0.16005 0.16006 0.16087 0.16364 Eigenvalues --- 0.16625 0.17651 0.20233 0.22035 0.22349 Eigenvalues --- 0.22906 0.23265 0.23585 0.23752 0.23795 Eigenvalues --- 0.23923 0.24117 0.24603 0.24952 0.24998 Eigenvalues --- 0.25026 0.25056 0.25342 0.25844 0.26792 Eigenvalues --- 0.27270 0.28081 0.31262 0.32649 0.34339 Eigenvalues --- 0.34408 0.34713 0.34960 0.35157 0.35320 Eigenvalues --- 0.35361 0.35444 0.35456 0.35524 0.35684 Eigenvalues --- 0.35804 0.35889 0.36304 0.36497 0.38301 Eigenvalues --- 0.39789 0.41125 0.41634 0.42181 0.42356 Eigenvalues --- 0.43759 0.44413 0.45154 0.45404 0.46200 Eigenvalues --- 0.46490 0.46673 0.46703 0.48167 0.48612 Eigenvalues --- 0.49104 0.50052 0.51623 0.52074 0.52216 Eigenvalues --- 0.53755 0.54246 0.55398 0.56569 0.59501 Eigenvalues --- 0.61209 0.65947 1.26932 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-4.91292792D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.76548 -0.76548 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00118661 RMS(Int)= 0.00000057 Iteration 2 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35160 0.00002 0.00001 0.00003 0.00004 3.35164 R2 3.19145 -0.00000 0.00005 -0.00002 0.00004 3.19149 R3 2.54396 -0.00001 -0.00002 -0.00000 -0.00002 2.54394 R4 2.58830 0.00003 0.00001 0.00005 0.00006 2.58836 R5 1.82719 -0.00002 0.00001 -0.00001 -0.00001 1.82718 R6 2.66250 0.00004 -0.00004 0.00006 0.00002 2.66252 R7 2.56903 0.00001 -0.00001 0.00001 -0.00000 2.56903 R8 2.49484 -0.00001 -0.00002 -0.00000 -0.00003 2.49481 R9 2.55548 0.00000 -0.00001 0.00000 -0.00000 2.55548 R10 2.49587 -0.00000 0.00000 -0.00000 0.00000 2.49588 R11 2.54655 0.00001 0.00002 0.00001 0.00003 2.54658 R12 2.72390 -0.00000 -0.00002 0.00000 -0.00002 2.72388 R13 2.53412 -0.00001 -0.00002 -0.00000 -0.00003 2.53409 R14 2.53330 0.00000 0.00001 -0.00000 0.00000 2.53331 R15 2.19713 0.00001 -0.00000 0.00000 0.00000 2.19713 R16 2.04411 -0.00000 -0.00000 -0.00000 -0.00001 2.04410 R17 2.04140 -0.00001 -0.00000 -0.00001 -0.00001 2.04140 R18 2.92770 -0.00000 -0.00004 0.00002 -0.00002 2.92768 R19 2.05595 -0.00000 -0.00001 -0.00000 -0.00001 2.05594 R20 2.06525 -0.00001 -0.00000 -0.00001 -0.00001 2.06523 R21 2.96152 -0.00001 0.00012 -0.00007 0.00005 2.96157 R22 2.79186 0.00001 0.00001 0.00002 0.00003 2.79188 R23 2.64314 -0.00001 0.00001 -0.00001 -0.00000 2.64314 R24 2.63808 0.00001 -0.00001 0.00002 0.00000 2.63808 R25 2.62213 0.00000 -0.00000 0.00000 -0.00000 2.62212 R26 2.04747 -0.00000 -0.00000 -0.00000 -0.00001 2.04747 R27 2.64085 0.00002 0.00002 0.00001 0.00003 2.64088 R28 2.60848 0.00001 -0.00002 0.00002 -0.00000 2.60847 R29 2.05886 -0.00000 -0.00000 0.00000 -0.00000 2.05886 R30 2.58387 -0.00002 -0.00001 -0.00002 -0.00002 2.58384 R31 2.61474 -0.00001 0.00002 -0.00002 0.00000 2.61474 R32 2.05050 -0.00000 -0.00001 -0.00000 -0.00001 2.05049 R33 2.64923 -0.00000 -0.00002 0.00001 -0.00001 2.64921 R34 2.04380 -0.00000 -0.00000 -0.00000 -0.00001 2.04380 R35 2.78093 0.00001 0.00003 0.00001 0.00004 2.78097 R36 2.64897 0.00000 0.00000 0.00000 0.00001 2.64898 R37 2.65007 0.00001 0.00002 0.00001 0.00003 2.65010 R38 2.61928 -0.00000 -0.00002 -0.00000 -0.00002 2.61926 R39 2.04971 -0.00001 -0.00001 -0.00001 -0.00001 2.04969 R40 2.64883 0.00001 0.00001 0.00000 0.00001 2.64885 R41 2.04930 -0.00000 0.00000 -0.00000 -0.00000 2.04929 R42 2.64985 0.00001 -0.00000 0.00001 0.00001 2.64985 R43 2.70231 -0.00001 -0.00001 -0.00001 -0.00002 2.70228 R44 2.61791 -0.00001 -0.00001 -0.00001 -0.00002 2.61789 R45 2.04959 -0.00000 0.00000 -0.00000 0.00000 2.04959 R46 2.04875 -0.00000 -0.00000 -0.00000 -0.00001 2.04874 A1 1.55409 -0.00000 -0.00001 -0.00000 -0.00001 1.55408 A2 1.90398 0.00001 0.00002 0.00002 0.00003 1.90401 A3 1.78736 -0.00000 0.00000 -0.00001 -0.00000 1.78736 A4 1.78520 0.00000 -0.00002 0.00002 0.00000 1.78521 A5 1.91537 -0.00001 0.00001 -0.00002 -0.00002 1.91535 A6 2.11173 -0.00000 -0.00002 0.00000 -0.00002 2.11171 A7 2.25555 0.00001 0.00002 0.00002 0.00004 2.25559 A8 1.95873 0.00000 0.00001 0.00001 0.00002 1.95875 A9 2.01111 -0.00000 0.00001 -0.00001 0.00000 2.01112 A10 2.15108 0.00000 0.00001 -0.00000 0.00001 2.15109 A11 2.12097 -0.00000 -0.00002 0.00001 -0.00001 2.12095 A12 1.92571 0.00000 -0.00001 0.00002 0.00001 1.92572 A13 2.21567 0.00000 -0.00002 0.00001 -0.00001 2.21566 A14 2.14180 -0.00001 0.00003 -0.00003 -0.00000 2.14180 A15 1.96064 -0.00000 -0.00001 0.00001 -0.00001 1.96063 A16 1.87782 -0.00000 0.00002 0.00000 0.00003 1.87784 A17 1.90817 0.00000 0.00000 0.00001 0.00002 1.90818 A18 1.92052 0.00000 -0.00002 0.00001 -0.00001 1.92052 A19 1.88334 -0.00000 -0.00002 -0.00002 -0.00004 1.88329 A20 1.91325 -0.00000 0.00002 -0.00001 0.00001 1.91326 A21 1.83669 0.00000 0.00000 -0.00002 -0.00002 1.83668 A22 1.95189 -0.00000 -0.00000 -0.00002 -0.00002 1.95187 A23 1.95722 -0.00001 0.00005 -0.00003 0.00002 1.95723 A24 1.93239 0.00000 0.00002 0.00003 0.00005 1.93244 A25 1.93994 -0.00000 0.00011 -0.00003 0.00008 1.94002 A26 1.84786 0.00001 -0.00017 0.00006 -0.00011 1.84775 A27 2.09256 -0.00000 -0.00004 0.00001 -0.00003 2.09253 A28 2.12557 0.00000 -0.00000 0.00001 0.00001 2.12558 A29 2.06368 -0.00000 0.00004 -0.00002 0.00002 2.06370 A30 2.07795 0.00000 -0.00002 0.00000 -0.00002 2.07792 A31 2.13526 -0.00001 0.00000 -0.00004 -0.00004 2.13522 A32 2.06826 0.00001 0.00001 0.00004 0.00006 2.06831 A33 2.06561 -0.00000 0.00002 -0.00001 0.00001 2.06562 A34 2.09008 0.00000 -0.00002 0.00000 -0.00001 2.09007 A35 2.12605 -0.00000 0.00000 -0.00000 0.00000 2.12605 A36 2.06469 0.00000 -0.00001 0.00002 0.00001 2.06470 A37 2.06925 -0.00000 0.00001 -0.00002 -0.00001 2.06924 A38 2.14750 0.00000 -0.00001 0.00000 -0.00000 2.14750 A39 2.09947 -0.00001 0.00003 -0.00005 -0.00002 2.09944 A40 2.05643 -0.00000 0.00002 -0.00002 0.00000 2.05643 A41 2.09593 -0.00001 0.00000 -0.00002 -0.00002 2.09591 A42 2.13007 0.00001 -0.00003 0.00005 0.00002 2.13009 A43 2.23131 -0.00001 -0.00001 -0.00000 -0.00001 2.23130 A44 2.04207 -0.00000 -0.00001 -0.00001 -0.00002 2.04204 A45 2.00977 0.00001 0.00002 0.00002 0.00003 2.00980 A46 1.96601 -0.00000 0.00000 -0.00001 -0.00001 1.96600 A47 2.19054 -0.00000 -0.00000 -0.00000 -0.00001 2.19053 A48 2.12540 0.00001 -0.00000 0.00002 0.00001 2.12541 A49 1.94823 0.00000 -0.00001 0.00001 -0.00000 1.94823 A50 2.09923 -0.00000 -0.00003 -0.00000 -0.00003 2.09920 A51 2.23568 -0.00000 0.00005 -0.00001 0.00004 2.23572 A52 1.99765 -0.00000 0.00001 -0.00001 0.00000 1.99765 A53 2.09662 0.00001 -0.00004 0.00002 -0.00002 2.09659 A54 2.18886 -0.00000 0.00003 -0.00001 0.00002 2.18889 A55 2.12321 0.00000 0.00004 -0.00000 0.00004 2.12324 A56 2.08085 -0.00000 -0.00001 -0.00000 -0.00002 2.08083 A57 2.07913 0.00000 -0.00003 0.00001 -0.00002 2.07911 A58 2.10585 -0.00000 0.00002 -0.00000 0.00001 2.10586 A59 2.10797 0.00000 0.00002 0.00001 0.00003 2.10800 A60 2.06935 -0.00000 -0.00003 -0.00001 -0.00004 2.06931 A61 2.08989 -0.00000 0.00001 -0.00000 0.00000 2.08989 A62 2.09969 -0.00000 -0.00000 -0.00001 -0.00001 2.09969 A63 2.09360 0.00000 -0.00001 0.00001 0.00000 2.09361 A64 2.09563 0.00000 -0.00002 0.00001 -0.00001 2.09562 A65 2.09273 -0.00000 0.00000 -0.00001 -0.00000 2.09272 A66 2.09483 -0.00000 0.00001 -0.00000 0.00001 2.09484 A67 2.08939 -0.00000 0.00001 -0.00001 0.00000 2.08940 A68 2.09325 0.00000 -0.00001 0.00001 0.00000 2.09325 A69 2.10054 -0.00000 -0.00000 -0.00000 -0.00000 2.10054 A70 2.10648 0.00000 0.00001 0.00000 0.00001 2.10649 A71 2.07811 -0.00000 -0.00001 0.00000 -0.00001 2.07810 A72 2.09860 -0.00000 0.00000 -0.00000 -0.00000 2.09860 A73 3.14120 -0.00000 -0.00001 -0.00001 -0.00002 3.14118 A74 3.14141 -0.00000 -0.00005 0.00003 -0.00002 3.14139 D1 -0.00594 -0.00000 0.00002 -0.00001 0.00001 -0.00593 D2 3.08286 -0.00000 -0.00004 -0.00002 -0.00006 3.08280 D3 0.00022 -0.00000 0.00003 -0.00001 0.00002 0.00024 D4 3.13376 0.00000 0.00021 0.00001 0.00022 3.13398 D5 -2.88522 -0.00001 -0.00026 -0.00016 -0.00041 -2.88564 D6 -0.78608 -0.00000 -0.00023 -0.00014 -0.00037 -0.78645 D7 1.28670 -0.00000 -0.00042 -0.00009 -0.00051 1.28619 D8 0.00248 -0.00000 -0.00000 0.00001 0.00000 0.00248 D9 3.13677 0.00000 0.00000 0.00000 0.00001 3.13678 D10 -0.00474 0.00000 -0.00000 0.00002 0.00002 -0.00472 D11 3.13786 0.00000 -0.00000 0.00000 -0.00000 3.13786 D12 -0.00372 -0.00000 -0.00001 0.00005 0.00004 -0.00368 D13 -3.11315 -0.00000 -0.00003 -0.00001 -0.00004 -3.11319 D14 0.00075 0.00000 0.00001 -0.00003 -0.00003 0.00072 D15 -3.13368 -0.00000 0.00000 -0.00003 -0.00003 -3.13371 D16 0.00562 0.00000 0.00001 -0.00005 -0.00004 0.00559 D17 -3.13693 -0.00000 0.00001 -0.00002 -0.00002 -3.13694 D18 3.11162 0.00000 0.00003 0.00001 0.00005 3.11166 D19 -0.03093 0.00000 0.00003 0.00004 0.00007 -0.03086 D20 1.78369 0.00000 -0.00000 0.00008 0.00007 1.78377 D21 -0.33263 0.00000 0.00001 0.00006 0.00007 -0.33257 D22 -2.40925 -0.00000 -0.00003 0.00006 0.00003 -2.40922 D23 -1.31881 0.00000 -0.00003 0.00001 -0.00002 -1.31883 D24 2.84805 0.00000 -0.00002 -0.00001 -0.00002 2.84802 D25 0.77143 -0.00000 -0.00006 -0.00000 -0.00006 0.77137 D26 0.01023 0.00000 -0.00006 0.00002 -0.00003 0.01019 D27 -3.08082 0.00000 -0.00001 0.00004 0.00003 -3.08079 D28 -0.01026 -0.00000 0.00008 -0.00003 0.00005 -0.01021 D29 3.14155 -0.00000 -0.00001 -0.00003 -0.00004 3.14151 D30 1.13861 0.00000 0.00002 -0.00006 -0.00003 1.13858 D31 -0.97336 0.00000 0.00001 -0.00005 -0.00003 -0.97339 D32 -3.02203 -0.00000 0.00015 -0.00013 0.00002 -3.02201 D33 -3.05291 0.00000 0.00003 -0.00004 -0.00001 -3.05292 D34 1.11831 0.00000 0.00002 -0.00003 -0.00001 1.11830 D35 -0.93036 -0.00000 0.00016 -0.00011 0.00004 -0.93031 D36 -0.96602 0.00000 0.00004 -0.00007 -0.00002 -0.96605 D37 -3.07799 0.00000 0.00003 -0.00005 -0.00002 -3.07801 D38 1.15653 -0.00001 0.00016 -0.00013 0.00003 1.15656 D39 -0.04649 0.00000 0.00005 0.00015 0.00019 -0.04629 D40 -3.13069 0.00000 0.00012 0.00008 0.00019 -3.13050 D41 1.99579 0.00000 0.00006 0.00013 0.00019 1.99598 D42 -1.08842 0.00000 0.00013 0.00006 0.00019 -1.08823 D43 -2.18303 0.00000 0.00010 0.00015 0.00025 -2.18278 D44 1.01595 0.00000 0.00017 0.00009 0.00025 1.01620 D45 0.10576 0.00000 -0.00019 0.00032 0.00013 0.10589 D46 -3.02677 0.00000 -0.00005 0.00022 0.00017 -3.02660 D47 -1.94482 0.00001 -0.00029 0.00038 0.00009 -1.94474 D48 1.20582 0.00001 -0.00016 0.00029 0.00013 1.20596 D49 2.23891 0.00000 -0.00027 0.00032 0.00005 2.23896 D50 -0.89363 0.00000 -0.00013 0.00023 0.00009 -0.89354 D51 -3.10897 0.00000 0.00010 -0.00003 0.00007 -3.10890 D52 -0.03143 0.00000 -0.00004 0.00005 0.00001 -0.03141 D53 -0.02275 0.00000 0.00003 0.00004 0.00007 -0.02268 D54 3.05480 0.00000 -0.00010 0.00012 0.00001 3.05481 D55 0.05893 -0.00000 -0.00005 -0.00014 -0.00019 0.05874 D56 -3.12436 0.00000 -0.00019 0.00008 -0.00011 -3.12447 D57 -3.02619 -0.00000 0.00003 -0.00021 -0.00018 -3.02638 D58 0.07370 0.00000 -0.00012 0.00001 -0.00011 0.07359 D59 3.14082 0.00000 0.00003 0.00006 0.00010 3.14092 D60 -0.05883 0.00000 0.00003 -0.00004 -0.00001 -0.05884 D61 0.06080 0.00000 0.00017 -0.00001 0.00015 0.06095 D62 -3.13885 -0.00000 0.00016 -0.00012 0.00005 -3.13881 D63 -3.10994 -0.00000 -0.00002 -0.00010 -0.00012 -3.11006 D64 0.09320 -0.00000 -0.00002 -0.00009 -0.00011 0.09309 D65 0.09051 0.00000 -0.00001 0.00001 -0.00001 0.09050 D66 -2.98954 -0.00000 -0.00002 0.00002 -0.00000 -2.98954 D67 -0.03948 -0.00000 -0.00007 0.00004 -0.00003 -0.03951 D68 3.03762 0.00000 -0.00006 0.00003 -0.00004 3.03758 D69 3.05674 0.00000 -0.00001 0.00018 0.00017 3.05690 D70 -0.04224 0.00000 0.00014 -0.00005 0.00009 -0.04215 D71 0.07958 -0.00000 0.00039 -0.00009 0.00030 0.07988 D72 -3.11933 -0.00000 0.00033 -0.00010 0.00023 -3.11910 D73 -3.07093 0.00000 0.00025 0.00001 0.00026 -3.07067 D74 0.01335 -0.00000 0.00020 -0.00001 0.00018 0.01353 D75 0.00563 0.00000 -0.00007 0.00002 -0.00005 0.00558 D76 3.13638 0.00000 0.00003 0.00002 0.00005 3.13643 D77 -3.12714 -0.00000 -0.00027 -0.00000 -0.00027 -3.12740 D78 0.00361 -0.00000 -0.00017 -0.00000 -0.00017 0.00345 D79 -3.07496 -0.00000 -0.00214 -0.00005 -0.00219 -3.07715 D80 0.06655 -0.00000 -0.00209 -0.00005 -0.00214 0.06442 D81 0.07805 -0.00000 -0.00225 -0.00004 -0.00229 0.07575 D82 -3.06363 -0.00000 -0.00219 -0.00004 -0.00224 -3.06587 D83 -3.13887 -0.00000 -0.00002 -0.00001 -0.00002 -3.13889 D84 0.00852 -0.00000 -0.00018 -0.00001 -0.00019 0.00833 D85 0.00281 -0.00000 -0.00007 -0.00000 -0.00008 0.00273 D86 -3.13298 -0.00000 -0.00024 -0.00001 -0.00025 -3.13323 D87 3.13916 0.00000 0.00001 0.00001 0.00002 3.13918 D88 -0.00127 0.00000 -0.00000 0.00001 0.00000 -0.00126 D89 -0.00252 0.00000 0.00007 0.00000 0.00007 -0.00245 D90 3.14024 0.00000 0.00005 0.00000 0.00006 3.14030 D91 -0.00103 -0.00000 0.00003 0.00000 0.00003 -0.00100 D92 -3.14068 -0.00000 -0.00003 -0.00000 -0.00003 -3.14071 D93 3.13488 0.00000 0.00019 0.00001 0.00020 3.13508 D94 -0.00476 0.00000 0.00013 0.00000 0.00014 -0.00462 D95 -0.00106 0.00000 0.00002 0.00000 0.00002 -0.00104 D96 3.14130 0.00000 -0.00001 0.00000 -0.00001 3.14129 D97 3.13859 0.00000 0.00008 0.00000 0.00008 3.13867 D98 -0.00224 0.00000 0.00005 0.00001 0.00005 -0.00218 D99 0.00134 -0.00000 -0.00003 0.00000 -0.00003 0.00132 D100 -3.14099 0.00000 -0.00001 -0.00000 -0.00001 -3.14100 D101 -3.14102 -0.00000 0.00000 -0.00000 0.00000 -3.14101 D102 -0.00016 -0.00000 0.00002 -0.00000 0.00002 -0.00014 D103 0.00047 -0.00000 -0.00002 -0.00000 -0.00002 0.00044 D104 3.14087 -0.00000 -0.00001 -0.00000 -0.00001 3.14087 D105 -3.14038 -0.00000 -0.00004 -0.00000 -0.00004 -3.14042 D106 0.00002 -0.00000 -0.00002 -0.00000 -0.00003 -0.00000 Item Value Threshold Converged? Maximum Force 0.000039 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.007398 0.000006 NO RMS Displacement 0.001187 0.000004 NO Predicted change in Energy=-2.456482D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188221 5.348628 7.722541 2 9 0 -0.346589 7.424351 1.454630 3 9 0 2.950035 10.165498 4.810250 4 8 0 2.719400 5.927218 5.037908 5 1 0 1.771624 5.741492 4.991785 6 7 0 5.180930 6.079177 1.630562 7 7 0 4.918809 8.143676 2.520692 8 7 0 4.750660 7.192151 3.466760 9 7 0 1.879695 7.720652 8.748990 10 7 0 -0.096892 9.158716 15.950302 11 6 0 5.174364 7.425506 1.442113 12 6 0 4.906322 5.971512 2.917387 13 6 0 4.412926 7.545291 4.822819 14 6 0 2.912022 7.319652 5.133602 15 6 0 2.011591 8.103762 4.118470 16 6 0 1.194591 7.402742 3.225490 17 6 0 0.434075 8.113364 2.307898 18 6 0 0.408859 9.510587 2.296844 19 6 0 1.249140 10.187073 3.158033 20 6 0 2.046550 9.496395 4.027883 21 6 0 2.560385 7.839812 6.470949 22 6 0 2.201302 7.117617 7.595232 23 6 0 1.754103 5.497106 9.347888 24 6 0 1.636212 6.840622 9.730513 25 6 0 1.266866 7.315569 11.073529 26 6 0 1.079836 6.427793 12.142104 27 6 0 0.728953 6.897502 13.398048 28 6 0 0.560242 8.273751 13.603626 29 6 0 0.747250 9.170829 12.542230 30 6 0 1.097536 8.690604 11.290906 31 6 0 0.197901 8.762115 14.897872 32 1 0 5.369380 7.891414 0.485579 33 1 0 4.811883 5.058516 3.487022 34 1 0 1.176537 6.320213 3.184022 35 1 0 -0.312133 10.013425 1.653152 36 1 0 2.573629 8.917146 6.599614 37 1 0 1.596175 4.614644 9.952889 38 1 0 1.211390 5.359792 12.005961 39 1 0 0.586509 6.205635 14.220872 40 1 0 0.616670 10.235328 12.703901 41 1 0 1.243602 9.376473 10.464094 42 1 0 4.669246 8.593249 4.963275 43 1 0 4.995193 6.929401 5.512762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072525 0.000000 3 F 5.680144 5.444429 0.000000 4 O 2.797172 4.947887 4.250651 0.000000 5 H 2.790148 4.453123 4.581859 0.966903 0.000000 6 N 6.826582 5.691566 5.637847 4.206213 4.799502 7 N 6.505970 5.420179 3.633994 4.010793 4.667072 8 N 5.298712 5.484937 3.726662 2.862617 3.647570 9 N 2.602938 7.632288 4.757791 4.206380 4.247981 10 N 9.350645 14.601195 11.593021 11.724095 11.630042 11 C 7.257703 5.520967 4.878477 4.604504 5.197568 12 C 5.555678 5.643002 4.999950 3.046506 3.765948 13 C 4.264156 5.832007 3.000948 2.352117 3.202923 14 C 3.333381 4.915724 2.864409 1.408947 1.952232 15 C 4.539966 3.621969 2.368542 2.466517 2.529938 16 C 5.042832 2.347690 3.636739 2.790533 2.492492 17 C 6.327650 1.346196 4.099155 4.177906 3.823358 18 C 7.065849 2.373269 3.633689 5.068783 4.829691 19 C 6.717675 3.616707 2.371356 4.882823 4.837233 20 C 5.556486 4.079475 1.369702 3.769867 3.886385 21 C 2.812647 5.812622 2.884192 2.395184 2.685706 22 C 1.773612 6.655286 4.195987 2.867992 2.975951 23 C 1.688862 8.392300 6.619236 4.437647 4.362988 24 C 2.561779 8.530092 6.081933 4.901850 4.866412 25 C 3.993353 9.753886 7.084054 6.361296 6.302389 26 C 4.682483 10.828200 8.439441 7.308101 7.216415 27 C 6.061340 12.003316 9.453215 8.648425 8.549197 28 C 6.767114 12.212368 9.306626 9.140006 9.057792 29 C 6.317834 11.277480 8.100936 8.409830 8.355772 30 C 5.009154 10.022037 6.899708 7.026145 6.987888 31 C 8.191376 13.520608 10.550064 10.564728 10.475272 32 H 8.304164 5.816314 5.452289 5.621757 6.154014 33 H 4.990730 6.028070 5.594522 2.745611 3.460338 34 H 4.750330 2.555354 4.536092 2.443719 1.989234 35 H 8.052924 2.596903 4.542261 6.110962 5.808436 36 H 3.760828 6.101391 2.214021 3.376365 3.648713 37 H 2.421508 9.159104 7.687110 5.209752 5.090493 38 H 4.393405 10.863714 8.825869 7.151910 7.046859 39 H 6.747462 12.858183 10.479817 9.431519 9.316436 40 H 7.152871 11.635100 8.231598 9.041500 9.000290 41 H 4.963059 9.354674 5.958224 6.596880 6.590756 42 H 4.929158 6.231816 2.334752 3.303815 4.065655 43 H 3.906540 6.726667 3.892109 2.531618 3.474757 6 7 8 9 10 6 N 0.000000 7 N 2.263447 0.000000 8 N 2.189855 1.352301 0.000000 9 N 8.016521 6.943116 6.035206 0.000000 10 N 15.569005 14.371569 13.535323 7.604855 0.000000 11 C 1.359470 1.320761 2.081628 8.020749 15.533117 12 C 1.320197 2.208126 1.347590 6.799085 14.319472 13 C 3.595807 2.431825 1.441413 4.675770 12.114556 14 C 4.354079 3.396102 2.484996 3.781208 11.377026 15 C 4.509251 3.317590 2.959436 4.648213 12.064447 16 C 4.492942 3.862063 3.570461 5.574897 12.910159 17 C 5.208583 4.489882 4.563387 6.612995 13.692694 18 C 5.915333 4.717860 5.059158 6.855466 13.667353 19 C 5.887865 4.248311 4.617955 6.143259 12.903932 20 C 5.220044 3.514448 3.596750 5.046777 12.118269 21 C 5.778965 4.610752 3.773847 2.380548 9.932712 22 C 6.747876 5.847102 4.852738 1.340984 8.902526 23 C 8.463986 7.976860 6.814704 2.306210 7.773381 24 C 8.874346 8.028382 7.004139 1.340568 6.860247 25 C 10.296513 9.336674 8.367496 2.437854 5.388873 26 C 11.288623 10.500169 9.450968 3.718129 4.831667 27 C 12.608071 11.722829 10.718742 4.859580 3.508435 28 C 13.020030 11.909890 11.022047 5.061064 2.592658 29 C 12.177041 10.903586 10.114674 4.215936 3.511079 30 C 10.808140 9.582167 8.764014 2.830886 4.832780 31 C 14.423947 13.261374 12.404142 6.459244 1.162671 32 H 2.151906 2.099603 3.123975 8.971678 16.451256 33 H 2.150439 3.234724 2.134609 6.585818 14.008607 34 H 4.301918 4.215403 3.689793 5.781395 13.139887 35 H 6.756668 5.622397 6.072943 7.772505 14.324292 36 H 6.288368 4.768200 4.186866 2.555966 9.727559 37 H 9.179131 8.873079 7.659255 3.343208 7.712589 38 H 11.132100 10.557713 9.423477 4.077763 5.630387 39 H 13.403007 12.626125 11.574294 5.823152 3.489793 40 H 12.677732 11.250830 10.567667 4.853880 3.493907 41 H 10.217926 8.838811 8.126094 2.467375 5.651798 42 H 4.205872 2.496120 2.051649 4.782746 11.989603 43 H 3.978549 3.229982 2.077248 4.561313 11.825456 11 12 13 14 15 11 C 0.000000 12 C 2.088631 0.000000 13 C 3.467465 2.520098 0.000000 14 C 4.330876 3.272051 1.549261 0.000000 15 C 4.198339 3.790588 2.564060 1.567194 0.000000 16 C 4.361141 3.990024 3.595756 2.568533 1.398690 17 C 4.867553 4.995998 4.741180 3.841198 2.401421 18 C 5.271448 5.756500 5.125962 4.371867 2.804680 19 C 5.096863 5.586040 4.445229 3.858776 2.417427 20 C 4.556096 4.672932 3.168353 2.590341 1.396013 21 C 5.682757 4.649921 2.496994 1.477401 2.430021 22 C 6.840670 5.523850 3.572178 2.570130 3.618888 23 C 8.827128 7.177247 5.633883 4.735256 5.848740 24 C 9.030957 7.607079 5.682618 4.794659 5.764673 25 C 10.394460 9.031875 7.001559 6.163545 7.039084 26 C 11.500017 9.997279 8.119742 7.298727 8.249590 27 C 12.766552 11.320429 9.355524 8.558333 9.445146 28 C 13.035032 11.763691 9.616465 8.842086 9.597057 29 C 12.077173 10.962259 8.698785 7.937309 8.584691 30 C 10.734045 9.592504 7.357968 6.563861 7.254220 31 C 14.408649 13.171511 10.988802 10.236607 10.950726 32 H 1.081692 3.132752 4.454914 5.288632 4.951538 33 H 3.148918 1.080261 2.850890 3.381336 4.184960 34 H 4.498726 3.755527 3.828927 2.794932 2.179807 35 H 6.069886 6.720686 6.201988 5.455742 3.888997 36 H 5.965621 5.260895 2.902068 2.194468 2.670871 37 H 9.650787 7.892810 6.545257 5.681026 6.810797 38 H 11.470276 9.830000 8.162338 7.345919 8.389410 39 H 13.632064 12.103072 10.235210 9.446032 10.377488 40 H 12.469785 11.504655 9.152011 8.430851 8.955389 41 H 10.032612 9.053290 6.724717 5.952167 6.517403 42 H 3.743976 3.333972 1.087954 2.176901 2.831329 43 H 4.104681 2.767927 1.092875 2.153058 3.496434 16 17 18 19 20 16 C 0.000000 17 C 1.387567 0.000000 18 C 2.433674 1.397494 0.000000 19 C 2.785682 2.384812 1.380345 0.000000 20 C 2.398552 2.733349 2.383009 1.367311 0.000000 21 C 3.548159 4.682630 4.984347 4.266663 2.996142 22 C 4.493263 5.663083 6.083756 5.478769 4.290515 23 C 6.436478 7.625531 8.224046 7.782357 6.662003 24 C 6.544182 7.626284 7.993406 7.385530 6.304085 25 C 7.848855 8.841170 9.087600 8.420269 7.416538 26 C 8.970490 9.998488 10.338422 9.740348 8.728771 27 C 10.195735 11.160497 11.409093 10.767998 9.812762 28 C 10.433923 11.297571 11.375237 10.641701 9.767232 29 C 9.493571 10.293584 10.256603 9.452397 8.619065 30 C 8.168166 9.025952 9.057583 8.270794 7.368950 31 C 11.793463 12.608890 12.625000 11.872634 11.050490 32 H 5.017447 5.265676 5.523510 5.421110 5.115181 33 H 4.318403 5.466959 6.373702 6.253277 5.256840 34 H 1.083474 2.129374 3.399250 3.867629 3.399582 35 H 3.399725 2.143770 1.089502 2.175406 3.386747 36 H 3.947135 4.862364 4.853064 3.900188 2.688334 37 H 7.293329 8.487485 9.164879 8.794457 7.690255 38 H 9.015020 10.111320 10.589623 10.079181 9.025447 39 H 11.077059 12.065720 12.374842 11.776134 10.810080 40 H 9.909481 10.611925 10.434332 9.566919 8.824051 41 H 7.503026 8.293028 8.210893 7.350893 6.487212 42 H 4.063304 5.021752 5.109038 4.182858 2.927314 43 H 4.460968 5.698835 6.167585 5.494550 4.181963 21 22 23 24 25 21 C 0.000000 22 C 1.383661 0.000000 23 C 3.796727 2.428547 0.000000 24 C 3.532312 2.226089 1.401904 0.000000 25 C 4.809549 3.607063 2.553829 1.471626 0.000000 26 C 6.028915 4.733665 3.021334 2.509134 1.401777 27 C 7.226810 5.990737 4.406340 3.778514 2.422296 28 C 7.420509 6.334866 5.219806 4.267620 2.796216 29 C 6.474529 5.550021 4.971299 3.758440 2.422617 30 C 5.108401 4.165404 3.795369 2.479401 1.402372 31 C 8.800284 7.748970 6.624528 5.697585 4.226202 32 H 6.611941 7.821933 9.866278 10.025442 11.369560 33 H 4.659257 5.285113 6.625113 7.227861 8.672746 34 H 3.876610 4.598345 6.245344 6.583211 7.952560 35 H 6.015574 7.071872 9.158352 8.894182 9.925480 36 H 1.085071 2.090022 4.463329 3.872109 4.928346 37 H 4.843069 3.491360 1.081530 2.237417 2.942664 38 H 6.213424 4.850196 2.716385 2.747908 2.167388 39 H 8.162599 6.880288 5.060757 4.654934 3.405966 40 H 6.954582 6.191097 5.916699 4.626503 3.406738 41 H 4.476656 3.774916 4.068908 2.668862 2.149251 42 H 2.699638 3.898133 6.108108 5.915873 7.109420 43 H 2.770425 3.489690 5.221524 5.392592 6.706092 26 27 28 29 30 26 C 0.000000 27 C 1.386052 0.000000 28 C 2.411139 1.401709 0.000000 29 C 2.791946 2.429151 1.402241 0.000000 30 C 2.417678 2.791257 2.410628 1.385326 0.000000 31 C 3.717678 2.451178 1.429987 2.453136 3.718153 32 H 12.506676 13.756935 13.977022 12.975508 11.646563 33 H 9.524366 10.875689 11.435029 10.743797 9.374916 34 H 8.959250 10.240113 10.619053 9.792158 8.446689 35 H 11.171949 12.195712 12.107904 10.972889 9.829716 36 H 6.256796 7.328062 7.316001 6.222114 4.923250 37 H 2.889079 4.222870 5.271632 5.308878 4.318840 38 H 1.084651 2.129602 3.386398 3.876469 3.408603 39 H 2.148023 1.084440 2.158422 3.411165 3.875683 40 H 3.876528 3.411089 2.158813 1.084596 2.148013 41 H 3.396654 3.875338 3.397004 2.146464 1.084145 42 H 8.313161 9.462920 9.572965 8.553140 7.266739 43 H 7.715556 8.965464 9.324063 8.513662 7.188916 31 32 33 34 35 31 C 0.000000 32 H 15.336769 0.000000 33 H 12.853520 4.164705 0.000000 34 H 12.005619 5.227829 3.859978 0.000000 35 H 13.313471 6.176224 7.360010 4.266089 0.000000 36 H 8.633030 6.800718 5.439397 4.512449 5.830689 37 H 6.603752 10.705337 7.235001 6.993041 10.083358 38 H 4.578877 12.506685 9.253466 8.874132 11.452426 39 H 2.673001 14.641583 11.592463 11.053203 13.162613 40 H 2.675674 13.318017 11.373217 10.308718 11.091932 41 H 4.596663 10.899459 8.947454 7.895864 8.969878 42 H 10.895763 4.586123 3.833277 4.531165 6.147191 43 H 10.698277 5.132061 2.763592 4.514008 7.250896 36 37 38 39 40 36 H 0.000000 37 H 5.541786 0.000000 38 H 6.613551 2.217748 0.000000 39 H 8.329736 4.665442 2.451888 0.000000 40 H 6.544434 6.334003 4.961015 4.305873 0.000000 41 H 4.112683 4.802151 4.302571 4.959775 2.479397 42 H 2.678456 7.083030 8.485955 10.395794 8.890280 43 H 3.316074 6.051954 7.677400 9.787313 9.045059 41 42 43 41 H 0.000000 42 H 6.527441 0.000000 43 H 6.676697 1.782293 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149527 0.0583513 0.0552151 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4466635012 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-76523.chk" B after Tr= 0.001819 -0.000969 0.000523 Rot= 1.000000 0.000016 -0.000006 -0.000066 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37192323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2668. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 2624 2491. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2668. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2515 1730. Error on total polarization charges = 0.00859 SCF Done: E(RAPF) = -1753.54146657 A.U. after 8 cycles NFock= 8 Conv=0.28D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000005784 -0.000009807 0.000008820 2 9 -0.000000686 -0.000003129 -0.000000601 3 9 0.000011645 0.000003495 0.000006906 4 8 -0.000018075 -0.000030841 -0.000001327 5 1 0.000016944 0.000003410 0.000005359 6 7 -0.000001199 -0.000005722 0.000001730 7 7 -0.000003055 -0.000004904 -0.000009747 8 7 -0.000001053 -0.000004158 0.000005975 9 7 0.000001828 -0.000005137 -0.000007109 10 7 -0.000000184 0.000002439 0.000007866 11 6 0.000003008 0.000017394 -0.000003643 12 6 -0.000003222 -0.000003760 -0.000005584 13 6 0.000002617 -0.000009434 0.000007826 14 6 -0.000017916 0.000053158 -0.000017768 15 6 0.000019437 -0.000028363 0.000013247 16 6 0.000002334 0.000011803 -0.000009398 17 6 -0.000007715 -0.000003252 -0.000004017 18 6 -0.000005623 -0.000000488 -0.000000445 19 6 0.000012711 0.000009207 0.000012912 20 6 -0.000024530 -0.000002989 -0.000018723 21 6 -0.000000257 -0.000013765 0.000009768 22 6 0.000008411 0.000017053 -0.000000854 23 6 0.000006834 0.000000527 -0.000012435 24 6 -0.000002399 0.000002565 0.000008941 25 6 -0.000000558 0.000000160 0.000003000 26 6 0.000003420 -0.000006410 -0.000007736 27 6 -0.000000852 0.000000209 0.000011373 28 6 0.000000801 -0.000002377 0.000002586 29 6 0.000000106 0.000008479 -0.000000061 30 6 0.000003346 -0.000001401 -0.000000483 31 6 0.000005232 -0.000004343 -0.000011282 32 1 -0.000001744 -0.000000498 -0.000000296 33 1 -0.000000884 0.000004982 0.000002833 34 1 -0.000000307 0.000002341 0.000008184 35 1 -0.000001492 -0.000003905 -0.000000829 36 1 -0.000005291 0.000000404 -0.000003606 37 1 0.000002074 0.000000149 -0.000001064 38 1 -0.000000336 0.000003793 0.000002334 39 1 0.000002179 0.000001111 -0.000002444 40 1 0.000001730 -0.000002720 -0.000000885 41 1 0.000000023 -0.000000228 0.000001205 42 1 0.000001093 -0.000000640 -0.000001333 43 1 -0.000002613 0.000005591 0.000000804 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053158 RMS 0.000009317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026854 RMS 0.000004197 Search for a local minimum. Step number 17 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -3.27D-08 DEPred=-2.46D-08 R= 1.33D+00 Trust test= 1.33D+00 RLast= 4.63D-03 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00063 0.00275 0.00453 0.00913 0.01183 Eigenvalues --- 0.01223 0.01488 0.01552 0.01698 0.01724 Eigenvalues --- 0.01786 0.01820 0.01988 0.02024 0.02048 Eigenvalues --- 0.02063 0.02064 0.02127 0.02132 0.02169 Eigenvalues --- 0.02172 0.02182 0.02199 0.02205 0.02215 Eigenvalues --- 0.02275 0.02301 0.02366 0.02430 0.02445 Eigenvalues --- 0.02491 0.02513 0.02609 0.03558 0.04513 Eigenvalues --- 0.05526 0.06324 0.06893 0.06945 0.07629 Eigenvalues --- 0.08025 0.08359 0.09488 0.12412 0.13118 Eigenvalues --- 0.15712 0.15845 0.15976 0.15994 0.16002 Eigenvalues --- 0.16003 0.16005 0.16011 0.16080 0.16264 Eigenvalues --- 0.16508 0.17649 0.20533 0.22003 0.22158 Eigenvalues --- 0.22629 0.23040 0.23603 0.23800 0.23841 Eigenvalues --- 0.23946 0.24148 0.24373 0.24959 0.24983 Eigenvalues --- 0.25025 0.25062 0.25485 0.25848 0.26237 Eigenvalues --- 0.27557 0.28222 0.31326 0.32514 0.34349 Eigenvalues --- 0.34454 0.34871 0.34964 0.35185 0.35317 Eigenvalues --- 0.35363 0.35443 0.35455 0.35525 0.35700 Eigenvalues --- 0.35803 0.35880 0.36333 0.36794 0.38752 Eigenvalues --- 0.39956 0.41150 0.41635 0.41760 0.42361 Eigenvalues --- 0.43786 0.44340 0.44607 0.45466 0.46025 Eigenvalues --- 0.46489 0.46664 0.46909 0.47107 0.48841 Eigenvalues --- 0.49023 0.50430 0.51578 0.52058 0.52710 Eigenvalues --- 0.53834 0.54181 0.55454 0.56172 0.57781 Eigenvalues --- 0.60849 0.68164 1.26650 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-3.34105150D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.72894 -0.72894 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00079206 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35164 0.00001 0.00003 0.00002 0.00005 3.35169 R2 3.19149 -0.00001 0.00003 -0.00003 0.00000 3.19149 R3 2.54394 0.00000 -0.00002 0.00001 -0.00001 2.54393 R4 2.58836 0.00001 0.00004 0.00003 0.00007 2.58843 R5 1.82718 -0.00002 -0.00000 -0.00002 -0.00002 1.82716 R6 2.66252 0.00003 0.00002 0.00004 0.00005 2.66258 R7 2.56903 0.00001 -0.00000 0.00001 0.00001 2.56904 R8 2.49481 0.00000 -0.00002 -0.00000 -0.00002 2.49479 R9 2.55548 0.00001 -0.00000 0.00001 0.00001 2.55548 R10 2.49588 -0.00001 0.00000 -0.00001 -0.00001 2.49587 R11 2.54658 -0.00000 0.00002 -0.00000 0.00002 2.54659 R12 2.72388 0.00000 -0.00002 0.00000 -0.00001 2.72386 R13 2.53409 -0.00000 -0.00002 0.00000 -0.00002 2.53408 R14 2.53331 0.00000 0.00000 -0.00000 -0.00000 2.53331 R15 2.19713 0.00001 0.00000 0.00000 0.00001 2.19714 R16 2.04410 -0.00000 -0.00000 -0.00000 -0.00001 2.04410 R17 2.04140 -0.00000 -0.00001 -0.00000 -0.00001 2.04139 R18 2.92768 -0.00000 -0.00002 0.00000 -0.00001 2.92766 R19 2.05594 -0.00000 -0.00001 -0.00000 -0.00001 2.05593 R20 2.06523 -0.00000 -0.00001 -0.00000 -0.00001 2.06522 R21 2.96157 -0.00002 0.00003 -0.00007 -0.00004 2.96153 R22 2.79188 -0.00000 0.00002 0.00001 0.00003 2.79191 R23 2.64314 -0.00001 -0.00000 -0.00000 -0.00001 2.64313 R24 2.63808 0.00000 0.00000 0.00000 0.00000 2.63809 R25 2.62212 0.00000 -0.00000 0.00000 0.00000 2.62212 R26 2.04747 -0.00000 -0.00000 -0.00001 -0.00001 2.04746 R27 2.64088 0.00000 0.00002 -0.00001 0.00002 2.64090 R28 2.60847 0.00001 -0.00000 0.00002 0.00002 2.60850 R29 2.05886 -0.00000 -0.00000 -0.00000 -0.00000 2.05886 R30 2.58384 -0.00001 -0.00002 -0.00000 -0.00002 2.58382 R31 2.61474 -0.00001 0.00000 -0.00001 -0.00001 2.61473 R32 2.05049 -0.00000 -0.00001 0.00000 -0.00001 2.05048 R33 2.64921 0.00000 -0.00001 0.00001 0.00000 2.64922 R34 2.04380 -0.00000 -0.00000 -0.00000 -0.00001 2.04379 R35 2.78097 0.00000 0.00003 -0.00000 0.00002 2.78099 R36 2.64898 0.00000 0.00000 -0.00000 0.00000 2.64898 R37 2.65010 -0.00000 0.00002 -0.00000 0.00002 2.65012 R38 2.61926 0.00001 -0.00001 0.00001 -0.00000 2.61926 R39 2.04969 -0.00000 -0.00001 -0.00001 -0.00002 2.04968 R40 2.64885 -0.00000 0.00001 -0.00000 0.00001 2.64885 R41 2.04929 -0.00000 -0.00000 -0.00000 -0.00001 2.04929 R42 2.64985 0.00000 0.00000 0.00000 0.00001 2.64986 R43 2.70228 -0.00000 -0.00002 -0.00000 -0.00002 2.70226 R44 2.61789 0.00000 -0.00002 0.00000 -0.00001 2.61787 R45 2.04959 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R46 2.04874 -0.00000 -0.00001 -0.00000 -0.00001 2.04873 A1 1.55408 -0.00000 -0.00001 -0.00000 -0.00001 1.55407 A2 1.90401 -0.00000 0.00002 -0.00002 0.00000 1.90401 A3 1.78736 0.00000 -0.00000 0.00001 0.00001 1.78737 A4 1.78521 0.00001 0.00000 0.00000 0.00000 1.78521 A5 1.91535 -0.00000 -0.00001 0.00000 -0.00001 1.91535 A6 2.11171 -0.00000 -0.00001 -0.00001 -0.00002 2.11169 A7 2.25559 0.00000 0.00003 0.00000 0.00003 2.25562 A8 1.95875 0.00000 0.00001 0.00001 0.00002 1.95877 A9 2.01112 -0.00001 0.00000 -0.00001 -0.00000 2.01111 A10 2.15109 0.00000 0.00001 0.00000 0.00001 2.15110 A11 2.12095 0.00000 -0.00001 0.00001 -0.00001 2.12095 A12 1.92572 0.00000 0.00001 -0.00001 0.00000 1.92573 A13 2.21566 0.00001 -0.00001 0.00002 0.00002 2.21568 A14 2.14180 -0.00001 -0.00000 -0.00002 -0.00002 2.14178 A15 1.96063 0.00000 -0.00001 -0.00000 -0.00001 1.96062 A16 1.87784 -0.00000 0.00002 -0.00002 -0.00000 1.87784 A17 1.90818 0.00000 0.00001 0.00003 0.00004 1.90823 A18 1.92052 0.00000 -0.00000 -0.00001 -0.00001 1.92051 A19 1.88329 -0.00000 -0.00003 0.00001 -0.00002 1.88327 A20 1.91326 -0.00000 0.00001 -0.00001 0.00000 1.91326 A21 1.83668 0.00000 -0.00001 -0.00004 -0.00005 1.83663 A22 1.95187 0.00000 -0.00001 0.00004 0.00003 1.95190 A23 1.95723 -0.00001 0.00001 -0.00005 -0.00004 1.95720 A24 1.93244 -0.00000 0.00004 0.00000 0.00004 1.93248 A25 1.94002 -0.00000 0.00006 -0.00004 0.00001 1.94003 A26 1.84775 0.00001 -0.00008 0.00008 0.00001 1.84776 A27 2.09253 0.00001 -0.00002 0.00004 0.00002 2.09255 A28 2.12558 -0.00000 0.00001 -0.00002 -0.00001 2.12557 A29 2.06370 -0.00001 0.00001 -0.00003 -0.00002 2.06368 A30 2.07792 0.00001 -0.00002 0.00002 0.00000 2.07793 A31 2.13522 -0.00001 -0.00003 -0.00003 -0.00006 2.13517 A32 2.06831 0.00000 0.00004 0.00001 0.00005 2.06837 A33 2.06562 -0.00000 0.00001 0.00000 0.00001 2.06562 A34 2.09007 0.00000 -0.00001 0.00001 -0.00000 2.09006 A35 2.12605 -0.00000 0.00000 -0.00000 -0.00000 2.12604 A36 2.06470 0.00000 0.00001 0.00001 0.00002 2.06473 A37 2.06924 -0.00000 -0.00001 -0.00002 -0.00003 2.06921 A38 2.14750 0.00000 -0.00000 0.00001 0.00001 2.14750 A39 2.09944 -0.00001 -0.00002 -0.00003 -0.00005 2.09939 A40 2.05643 -0.00001 0.00000 -0.00004 -0.00004 2.05640 A41 2.09591 0.00000 -0.00001 -0.00001 -0.00002 2.09588 A42 2.13009 0.00001 0.00002 0.00004 0.00006 2.13015 A43 2.23130 -0.00000 -0.00001 -0.00001 -0.00002 2.23129 A44 2.04204 -0.00000 -0.00002 -0.00000 -0.00002 2.04202 A45 2.00980 0.00000 0.00002 0.00001 0.00004 2.00984 A46 1.96600 -0.00000 -0.00001 -0.00001 -0.00001 1.96599 A47 2.19053 -0.00000 -0.00000 -0.00001 -0.00001 2.19052 A48 2.12541 0.00001 0.00001 0.00002 0.00003 2.12544 A49 1.94823 0.00000 -0.00000 0.00001 0.00001 1.94825 A50 2.09920 -0.00000 -0.00002 -0.00001 -0.00003 2.09917 A51 2.23572 -0.00000 0.00003 -0.00001 0.00002 2.23574 A52 1.99765 -0.00000 0.00000 -0.00001 -0.00001 1.99764 A53 2.09659 0.00000 -0.00002 0.00001 -0.00001 2.09659 A54 2.18889 0.00000 0.00002 0.00000 0.00002 2.18890 A55 2.12324 0.00000 0.00003 0.00000 0.00003 2.12327 A56 2.08083 -0.00000 -0.00001 -0.00001 -0.00002 2.08082 A57 2.07911 0.00000 -0.00001 0.00000 -0.00001 2.07910 A58 2.10586 -0.00000 0.00001 -0.00000 0.00001 2.10587 A59 2.10800 0.00000 0.00002 0.00001 0.00003 2.10803 A60 2.06931 -0.00000 -0.00003 -0.00000 -0.00003 2.06928 A61 2.08989 -0.00000 0.00000 -0.00000 -0.00000 2.08989 A62 2.09969 -0.00000 -0.00000 -0.00000 -0.00000 2.09968 A63 2.09361 0.00000 0.00000 0.00000 0.00001 2.09361 A64 2.09562 0.00000 -0.00001 0.00001 0.00000 2.09562 A65 2.09272 -0.00000 -0.00000 -0.00000 -0.00001 2.09272 A66 2.09484 -0.00000 0.00001 -0.00000 0.00001 2.09485 A67 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08939 A68 2.09325 0.00000 0.00000 0.00000 0.00001 2.09325 A69 2.10054 0.00000 -0.00000 0.00000 -0.00000 2.10054 A70 2.10649 0.00000 0.00001 0.00000 0.00001 2.10650 A71 2.07810 0.00000 -0.00001 -0.00000 -0.00001 2.07809 A72 2.09860 -0.00000 -0.00000 -0.00000 -0.00000 2.09859 A73 3.14118 -0.00000 -0.00001 -0.00000 -0.00002 3.14116 A74 3.14139 -0.00000 -0.00001 -0.00001 -0.00002 3.14137 D1 -0.00593 -0.00000 0.00001 -0.00010 -0.00009 -0.00603 D2 3.08280 -0.00000 -0.00005 -0.00007 -0.00011 3.08269 D3 0.00024 0.00000 0.00002 0.00010 0.00011 0.00035 D4 3.13398 0.00000 0.00016 0.00003 0.00019 3.13418 D5 -2.88564 -0.00000 -0.00030 -0.00020 -0.00050 -2.88614 D6 -0.78645 -0.00001 -0.00027 -0.00020 -0.00047 -0.78692 D7 1.28619 0.00000 -0.00037 -0.00010 -0.00047 1.28572 D8 0.00248 -0.00000 0.00000 0.00000 0.00001 0.00249 D9 3.13678 0.00000 0.00000 0.00002 0.00002 3.13680 D10 -0.00472 -0.00000 0.00001 -0.00005 -0.00003 -0.00475 D11 3.13786 0.00000 -0.00000 0.00002 0.00001 3.13787 D12 -0.00368 -0.00000 0.00003 -0.00007 -0.00004 -0.00372 D13 -3.11319 -0.00000 -0.00003 -0.00006 -0.00009 -3.11328 D14 0.00072 0.00000 -0.00002 0.00004 0.00002 0.00074 D15 -3.13371 0.00000 -0.00002 0.00002 0.00000 -3.13371 D16 0.00559 0.00000 -0.00003 0.00007 0.00005 0.00563 D17 -3.13694 0.00000 -0.00001 0.00002 0.00001 -3.13694 D18 3.11166 0.00000 0.00003 0.00007 0.00010 3.11176 D19 -0.03086 0.00000 0.00005 0.00001 0.00006 -0.03081 D20 1.78377 0.00000 0.00005 0.00000 0.00006 1.78382 D21 -0.33257 -0.00000 0.00005 0.00003 0.00008 -0.33249 D22 -2.40922 0.00000 0.00002 0.00003 0.00005 -2.40917 D23 -1.31883 0.00000 -0.00001 0.00001 -0.00000 -1.31883 D24 2.84802 -0.00000 -0.00002 0.00004 0.00002 2.84804 D25 0.77137 0.00000 -0.00005 0.00004 -0.00000 0.77136 D26 0.01019 0.00000 -0.00003 0.00007 0.00004 0.01024 D27 -3.08079 0.00000 0.00002 0.00004 0.00006 -3.08072 D28 -0.01021 -0.00000 0.00004 0.00001 0.00005 -0.01016 D29 3.14151 -0.00000 -0.00003 -0.00003 -0.00005 3.14146 D30 1.13858 0.00001 -0.00002 0.00016 0.00013 1.13871 D31 -0.97339 0.00000 -0.00002 0.00013 0.00011 -0.97328 D32 -3.02201 -0.00000 0.00001 0.00005 0.00007 -3.02194 D33 -3.05292 0.00000 -0.00001 0.00012 0.00012 -3.05280 D34 1.11830 0.00000 -0.00001 0.00010 0.00009 1.11840 D35 -0.93031 -0.00001 0.00003 0.00002 0.00005 -0.93026 D36 -0.96605 0.00000 -0.00002 0.00012 0.00010 -0.96595 D37 -3.07801 0.00000 -0.00002 0.00009 0.00007 -3.07794 D38 1.15656 -0.00001 0.00002 0.00001 0.00003 1.15659 D39 -0.04629 0.00000 0.00014 -0.00008 0.00006 -0.04624 D40 -3.13050 0.00000 0.00014 -0.00004 0.00010 -3.13040 D41 1.99598 0.00000 0.00014 -0.00011 0.00004 1.99601 D42 -1.08823 0.00000 0.00014 -0.00007 0.00008 -1.08815 D43 -2.18278 0.00000 0.00018 -0.00011 0.00008 -2.18270 D44 1.01620 0.00000 0.00018 -0.00007 0.00012 1.01632 D45 0.10589 -0.00000 0.00010 0.00017 0.00027 0.10616 D46 -3.02660 -0.00000 0.00013 0.00010 0.00023 -3.02637 D47 -1.94474 0.00000 0.00006 0.00028 0.00034 -1.94439 D48 1.20596 0.00000 0.00010 0.00021 0.00031 1.20626 D49 2.23896 0.00001 0.00004 0.00025 0.00028 2.23924 D50 -0.89354 0.00000 0.00007 0.00018 0.00024 -0.89329 D51 -3.10890 -0.00000 0.00005 0.00002 0.00007 -3.10884 D52 -0.03141 0.00000 0.00001 0.00009 0.00010 -0.03131 D53 -0.02268 -0.00000 0.00005 -0.00002 0.00003 -0.02265 D54 3.05481 0.00000 0.00001 0.00005 0.00006 3.05487 D55 0.05874 0.00000 -0.00014 0.00011 -0.00002 0.05872 D56 -3.12447 0.00000 -0.00008 -0.00009 -0.00017 -3.12464 D57 -3.02638 0.00000 -0.00013 0.00015 0.00002 -3.02636 D58 0.07359 0.00000 -0.00008 -0.00005 -0.00013 0.07346 D59 3.14092 -0.00000 0.00007 -0.00002 0.00005 3.14097 D60 -0.05884 0.00000 -0.00001 0.00007 0.00007 -0.05878 D61 0.06095 -0.00000 0.00011 -0.00009 0.00002 0.06098 D62 -3.13881 -0.00000 0.00003 0.00000 0.00004 -3.13877 D63 -3.11006 0.00000 -0.00008 0.00005 -0.00004 -3.11009 D64 0.09309 -0.00000 -0.00008 -0.00001 -0.00009 0.09300 D65 0.09050 0.00000 -0.00001 -0.00004 -0.00005 0.09045 D66 -2.98954 -0.00000 -0.00000 -0.00010 -0.00010 -2.98964 D67 -0.03951 -0.00000 -0.00002 -0.00004 -0.00006 -0.03957 D68 3.03758 -0.00000 -0.00003 0.00002 -0.00001 3.03758 D69 3.05690 -0.00000 0.00012 -0.00013 -0.00000 3.05690 D70 -0.04215 0.00000 0.00006 0.00008 0.00015 -0.04200 D71 0.07988 -0.00000 0.00022 -0.00018 0.00004 0.07992 D72 -3.11910 -0.00000 0.00017 -0.00015 0.00002 -3.11909 D73 -3.07067 -0.00000 0.00019 -0.00011 0.00007 -3.07059 D74 0.01353 -0.00000 0.00013 -0.00008 0.00005 0.01358 D75 0.00558 -0.00000 -0.00003 -0.00008 -0.00012 0.00546 D76 3.13643 -0.00000 0.00004 -0.00005 -0.00001 3.13641 D77 -3.12740 -0.00000 -0.00019 -0.00001 -0.00020 -3.12761 D78 0.00345 0.00000 -0.00012 0.00003 -0.00010 0.00335 D79 -3.07715 -0.00000 -0.00160 0.00003 -0.00157 -3.07872 D80 0.06442 -0.00000 -0.00156 0.00001 -0.00155 0.06287 D81 0.07575 -0.00000 -0.00167 -0.00001 -0.00168 0.07407 D82 -3.06587 -0.00000 -0.00163 -0.00003 -0.00166 -3.06753 D83 -3.13889 -0.00000 -0.00002 -0.00001 -0.00003 -3.13892 D84 0.00833 -0.00000 -0.00014 -0.00001 -0.00015 0.00818 D85 0.00273 -0.00000 -0.00006 0.00000 -0.00005 0.00268 D86 -3.13323 -0.00000 -0.00018 0.00001 -0.00018 -3.13341 D87 3.13918 0.00000 0.00001 0.00001 0.00003 3.13920 D88 -0.00126 0.00000 0.00000 0.00001 0.00002 -0.00124 D89 -0.00245 0.00000 0.00005 -0.00000 0.00005 -0.00240 D90 3.14030 0.00000 0.00004 -0.00000 0.00004 3.14034 D91 -0.00100 -0.00000 0.00002 -0.00000 0.00002 -0.00099 D92 -3.14071 -0.00000 -0.00002 -0.00000 -0.00002 -3.14073 D93 3.13508 0.00000 0.00014 -0.00000 0.00014 3.13522 D94 -0.00462 0.00000 0.00010 -0.00000 0.00010 -0.00453 D95 -0.00104 0.00000 0.00002 0.00000 0.00002 -0.00102 D96 3.14129 0.00000 -0.00000 0.00001 0.00000 3.14129 D97 3.13867 0.00000 0.00006 0.00000 0.00006 3.13873 D98 -0.00218 0.00000 0.00004 0.00000 0.00004 -0.00214 D99 0.00132 -0.00000 -0.00002 -0.00000 -0.00002 0.00129 D100 -3.14100 0.00000 -0.00001 0.00000 -0.00000 -3.14101 D101 -3.14101 -0.00000 0.00000 -0.00001 -0.00000 -3.14102 D102 -0.00014 -0.00000 0.00001 -0.00000 0.00001 -0.00013 D103 0.00044 0.00000 -0.00002 0.00000 -0.00001 0.00043 D104 3.14087 -0.00000 -0.00001 0.00000 -0.00000 3.14086 D105 -3.14042 -0.00000 -0.00003 -0.00000 -0.00003 -3.14045 D106 -0.00000 -0.00000 -0.00002 -0.00000 -0.00002 -0.00002 Item Value Threshold Converged? Maximum Force 0.000027 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.004547 0.000006 NO RMS Displacement 0.000792 0.000004 NO Predicted change in Energy=-1.670532D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188952 5.348647 7.722712 2 9 0 -0.346679 7.423856 1.454477 3 9 0 2.949689 10.165483 4.809975 4 8 0 2.719398 5.927218 5.037975 5 1 0 1.771649 5.741321 4.992242 6 7 0 5.181130 6.079557 1.630641 7 7 0 4.918750 8.143986 2.520853 8 7 0 4.750550 7.192393 3.466848 9 7 0 1.879422 7.720636 8.748955 10 7 0 -0.096897 9.158716 15.950321 11 6 0 5.174507 7.425903 1.442269 12 6 0 4.906336 5.971791 2.917407 13 6 0 4.412715 7.545468 4.822893 14 6 0 2.911814 7.319716 5.133569 15 6 0 2.011353 8.103640 4.118349 16 6 0 1.194435 7.402492 3.225398 17 6 0 0.433952 8.112982 2.307676 18 6 0 0.408750 9.510214 2.296416 19 6 0 1.248964 10.186851 3.157570 20 6 0 2.046230 9.496267 4.027611 21 6 0 2.560011 7.839889 6.470885 22 6 0 2.201256 7.117657 7.595242 23 6 0 1.754973 5.497101 9.348098 24 6 0 1.636406 6.840598 9.730585 25 6 0 1.266968 7.315527 11.073596 26 6 0 1.078593 6.427657 12.141859 27 6 0 0.727688 6.897383 13.397788 28 6 0 0.560285 8.273751 13.603669 29 6 0 0.748601 9.170924 12.542579 30 6 0 1.098899 8.690678 11.291274 31 6 0 0.197930 8.762122 14.897895 32 1 0 5.369614 7.891887 0.485795 33 1 0 4.811878 5.058764 3.486982 34 1 0 1.176440 6.319960 3.184116 35 1 0 -0.312164 10.012938 1.652550 36 1 0 2.572870 8.917241 6.599417 37 1 0 1.597678 4.614614 9.953224 38 1 0 1.208984 5.359551 12.005485 39 1 0 0.584180 6.205435 14.220355 40 1 0 0.619030 10.235510 12.704476 41 1 0 1.245966 9.376617 10.464701 42 1 0 4.668938 8.593440 4.963386 43 1 0 4.994956 6.929618 5.512884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072955 0.000000 3 F 5.680200 5.444440 0.000000 4 O 2.797129 4.947951 4.250637 0.000000 5 H 2.789946 4.453540 4.581944 0.966891 0.000000 6 N 6.826469 5.691646 5.637578 4.206335 4.799929 7 N 6.505771 5.420377 3.633694 4.010874 4.667419 8 N 5.298449 5.484975 3.726441 2.862636 3.647778 9 N 2.602945 7.632367 4.757974 4.206339 4.247611 10 N 9.350684 14.601426 11.593213 11.724052 11.629685 11 C 7.257582 5.521199 4.878172 4.604641 5.198034 12 C 5.555488 5.642944 4.999734 3.046554 3.766207 13 C 4.263812 5.832053 3.000849 2.352087 3.202945 14 C 3.333362 4.915724 2.864357 1.408976 1.952250 15 C 4.540150 3.621965 2.368548 2.466547 2.530158 16 C 5.043131 2.347690 3.636746 2.790588 2.492870 17 C 6.328048 1.346190 4.099170 4.177962 3.823755 18 C 7.066289 2.373272 3.633694 5.068836 4.830065 19 C 6.718059 3.616731 2.371363 4.882886 4.837557 20 C 5.556698 4.079450 1.369739 3.769894 3.886583 21 C 2.812658 5.812596 2.884243 2.395192 2.685496 22 C 1.773640 6.655429 4.196083 2.867967 2.975647 23 C 1.688862 8.392769 6.619343 4.437598 4.362729 24 C 2.561792 8.530345 6.082103 4.901808 4.866066 25 C 3.993381 9.754129 7.084261 6.361263 6.302039 26 C 4.682523 10.827925 8.439720 7.308067 7.215844 27 C 6.061383 12.003088 9.453481 8.648387 8.548657 28 C 6.767159 12.212607 9.306823 9.139972 9.057443 29 C 6.317874 11.278204 8.101055 8.409801 8.355621 30 C 5.009194 10.022829 6.899834 7.026128 6.987783 31 C 8.191413 13.520838 10.550248 10.564682 10.474913 32 H 8.304074 5.816649 5.451954 5.621913 6.154539 33 H 4.990509 6.027889 5.594340 2.745590 3.460445 34 H 4.750524 2.555412 4.536064 2.443719 1.989577 35 H 8.053450 2.596877 4.542278 6.111021 5.808832 36 H 3.760858 6.101178 2.214092 3.376360 3.648484 37 H 2.421486 9.159753 7.687203 5.209689 5.090293 38 H 4.393473 10.863021 8.826234 7.151909 7.046128 39 H 6.747499 12.857631 10.480117 9.431472 9.315769 40 H 7.152906 11.636171 8.231648 9.041469 9.000268 41 H 4.963091 9.355957 5.958264 6.596871 6.590867 42 H 4.928782 6.231916 2.334668 3.303787 4.065673 43 H 3.905953 6.726663 3.892046 2.531503 3.474597 6 7 8 9 10 6 N 0.000000 7 N 2.263446 0.000000 8 N 2.189854 1.352304 0.000000 9 N 8.016534 6.943054 6.035153 0.000000 10 N 15.568945 14.371396 13.535187 7.604840 0.000000 11 C 1.359476 1.320756 2.081631 8.020730 15.532995 12 C 1.320186 2.208130 1.347599 6.799090 14.319417 13 C 3.595807 2.431806 1.441406 4.675706 12.114406 14 C 4.354112 3.396100 2.484979 3.781215 11.377012 15 C 4.509223 3.317617 2.959397 4.648291 12.064554 16 C 4.493010 3.862217 3.570489 5.574954 12.910288 17 C 5.208540 4.489969 4.563352 6.613123 13.692959 18 C 5.915088 4.717738 5.058995 6.855708 13.667786 19 C 5.887555 4.248063 4.617741 6.143556 12.904375 20 C 5.219863 3.514307 3.596615 5.046958 12.118497 21 C 5.779013 4.610735 3.773851 2.380552 9.932683 22 C 6.747872 5.847012 4.852641 1.340975 8.902515 23 C 8.463861 7.976638 6.814440 2.306203 7.773429 24 C 8.874308 8.028253 7.004003 1.340568 6.860257 25 C 10.296489 9.336555 8.367384 2.437861 5.388871 26 C 11.288830 10.500302 9.451132 3.718188 4.831651 27 C 12.608241 11.722915 10.718863 4.859618 3.508417 28 C 13.019988 11.909738 11.021923 5.061057 2.592649 29 C 12.176791 10.903198 10.114300 4.215883 3.511086 30 C 10.807885 9.581775 8.763621 2.830827 4.832775 31 C 14.423885 13.261199 12.404001 6.459224 1.162674 32 H 2.151916 2.099593 3.123973 8.971654 16.451115 33 H 2.150434 3.234720 2.134604 6.585835 14.008587 34 H 4.302164 4.215670 3.689897 5.781307 13.139860 35 H 6.756348 5.622223 6.072745 7.772816 14.324884 36 H 6.288418 4.768203 4.186929 2.556022 9.727558 37 H 9.178920 8.872774 7.658891 3.343205 7.712692 38 H 11.132553 10.558110 9.423923 4.077891 5.630338 39 H 13.403308 12.626354 11.574568 5.823203 3.489774 40 H 12.677323 11.250255 10.567109 4.853795 3.493931 41 H 10.217472 8.838181 8.125447 2.467250 5.651795 42 H 4.205846 2.496074 2.051638 4.782647 11.989390 43 H 3.978577 3.229976 2.077269 4.561186 11.825225 11 12 13 14 15 11 C 0.000000 12 C 2.088633 0.000000 13 C 3.467454 2.520119 0.000000 14 C 4.330906 3.272062 1.549254 0.000000 15 C 4.198366 3.790511 2.564075 1.567175 0.000000 16 C 4.361315 3.989984 3.595797 2.568532 1.398687 17 C 4.867635 4.995867 4.741196 3.841190 2.401420 18 C 5.271277 5.756244 5.125919 4.371847 2.804679 19 C 5.096565 5.585765 4.445168 3.858770 2.417457 20 C 4.555932 4.672760 3.168334 2.590319 1.396015 21 C 5.682777 4.649972 2.497013 1.477417 2.430023 22 C 6.840637 5.523823 3.572044 2.570128 3.618979 23 C 8.826982 7.177061 5.633550 4.735236 5.848936 24 C 9.030887 7.607014 5.682445 4.794662 5.764811 25 C 10.394397 9.031835 7.001420 6.163559 7.039225 26 C 11.500184 9.997497 8.119922 7.298808 8.249586 27 C 12.766674 11.320610 9.355654 8.558393 9.445149 28 C 13.034935 11.763646 9.616321 8.842085 9.597178 29 C 12.076863 10.961987 8.698356 7.937247 8.584945 30 C 10.733738 9.592214 7.357502 6.563805 7.254518 31 C 14.408527 13.171452 10.988646 10.236590 10.950831 32 H 1.081689 3.132751 4.454894 5.288663 4.951586 33 H 3.148920 1.080258 2.850909 3.381330 4.184834 34 H 4.499075 3.755593 3.828960 2.794888 2.179767 35 H 6.069640 6.720377 6.201932 5.455728 3.888999 36 H 5.965633 5.260982 2.902211 2.194466 2.670757 37 H 9.650565 7.892520 6.544818 5.680987 6.811035 38 H 11.470689 9.830485 8.162828 7.346095 8.389323 39 H 13.632318 12.103398 10.235510 9.446120 10.377404 40 H 12.469305 11.504217 9.151378 8.430739 8.955725 41 H 10.032098 9.052779 6.723943 5.952047 6.517858 42 H 3.743929 3.333981 1.087949 2.176883 2.831387 43 H 4.104685 2.767993 1.092869 2.153029 3.496418 16 17 18 19 20 16 C 0.000000 17 C 1.387568 0.000000 18 C 2.433680 1.397504 0.000000 19 C 2.785719 2.384847 1.380357 0.000000 20 C 2.398539 2.733329 2.382975 1.367300 0.000000 21 C 3.548140 4.682629 4.984385 4.266747 2.996189 22 C 4.493368 5.663249 6.083993 5.479028 4.290666 23 C 6.436783 7.625973 8.224573 7.782829 6.662263 24 C 6.544350 7.626561 7.993801 7.385936 6.304320 25 C 7.849015 8.841448 9.088018 8.420706 7.416791 26 C 8.970340 9.998352 10.338453 9.740535 8.728901 27 C 10.195612 11.160401 11.409166 10.768212 9.812898 28 C 10.434066 11.297843 11.375666 10.642143 9.767470 29 C 9.493997 10.294245 10.257411 9.453087 8.619418 30 C 8.168654 9.026678 9.058445 8.271529 7.369343 31 C 11.793592 12.609152 12.625425 11.873069 11.050713 32 H 5.017674 5.265823 5.523359 5.420793 5.115014 33 H 4.318261 5.466740 6.373412 6.253010 5.256664 34 H 1.083468 2.129404 3.399276 3.867662 3.399550 35 H 3.399723 2.143761 1.089501 2.175420 3.386721 36 H 3.946967 4.862185 4.852922 3.900121 2.688272 37 H 7.293731 8.488065 9.165542 8.795018 7.690554 38 H 9.014641 10.110863 10.589353 10.079188 9.025513 39 H 11.076752 12.065373 12.374678 11.776197 10.810143 40 H 9.910096 10.612861 10.435420 9.567790 8.824476 41 H 7.503821 8.294166 8.212166 7.351915 6.487748 42 H 4.063389 5.021826 5.109052 4.182840 2.927349 43 H 4.460959 5.698812 6.167530 5.494499 4.181950 21 22 23 24 25 21 C 0.000000 22 C 1.383656 0.000000 23 C 3.796722 2.428554 0.000000 24 C 3.532319 2.226096 1.401905 0.000000 25 C 4.809560 3.607075 2.553853 1.471639 0.000000 26 C 6.029009 4.733729 3.021345 2.509167 1.401779 27 C 7.226874 5.990781 4.406370 3.778541 2.422300 28 C 7.420495 6.334866 5.219861 4.267639 2.796223 29 C 6.474437 5.549977 4.971365 3.758448 2.422626 30 C 5.108311 4.165361 3.795432 2.479408 1.402381 31 C 8.800252 7.748956 6.624575 5.697593 4.226198 32 H 6.611949 7.821903 9.866156 10.025377 11.369495 33 H 4.659317 5.285092 6.624914 7.227803 8.672720 34 H 3.876506 4.598326 6.245516 6.583228 7.952562 35 H 6.015636 7.072165 9.159001 8.894679 9.926016 36 H 1.085068 2.090040 4.463358 3.872161 4.928402 37 H 4.843054 3.491362 1.081528 2.237425 2.942708 38 H 6.213626 4.850338 2.716382 2.747974 2.167399 39 H 8.162697 6.880348 5.060769 4.654959 3.405965 40 H 6.954428 6.191019 5.916770 4.626501 3.406743 41 H 4.476474 3.774821 4.068972 2.668850 2.149252 42 H 2.699623 3.897955 6.107717 5.915648 7.109228 43 H 2.770436 3.489461 5.220964 5.392290 6.705844 26 27 28 29 30 26 C 0.000000 27 C 1.386050 0.000000 28 C 2.411140 1.401713 0.000000 29 C 2.791951 2.429158 1.402246 0.000000 30 C 2.417680 2.791256 2.410623 1.385319 0.000000 31 C 3.717665 2.451166 1.429975 2.453135 3.718140 32 H 12.506824 13.757037 13.976912 12.975197 11.646263 33 H 9.524609 10.875900 11.435013 10.743552 9.374646 34 H 8.958925 10.239819 10.619041 9.792439 8.447031 35 H 11.172021 12.195843 12.108475 10.973921 9.830792 36 H 6.256961 7.328190 7.316018 6.222017 4.923154 37 H 2.889064 4.222906 5.271737 5.309016 4.318964 38 H 1.084642 2.129573 3.386379 3.876465 3.408610 39 H 2.148015 1.084437 2.158427 3.411172 3.875679 40 H 3.876530 3.411096 2.158818 1.084593 2.148004 41 H 3.396651 3.875333 3.396997 2.146452 1.084141 42 H 8.313342 9.463044 9.572759 8.552584 7.266140 43 H 7.715774 8.965619 9.323830 8.513025 7.188211 31 32 33 34 35 31 C 0.000000 32 H 15.336631 0.000000 33 H 12.853494 4.164706 0.000000 34 H 12.005593 5.228250 3.859890 0.000000 35 H 13.314049 6.175984 7.359673 4.266113 0.000000 36 H 8.633026 6.800698 5.439508 4.512224 5.830563 37 H 6.603854 10.705150 7.234683 6.993316 10.084175 38 H 4.578837 12.507071 9.253984 8.873556 11.452125 39 H 2.672995 14.641811 11.592824 11.052712 13.162455 40 H 2.675684 13.317536 11.372813 10.309195 11.093319 41 H 4.596650 10.898966 8.946963 7.896512 8.971437 42 H 10.895542 4.586060 3.833293 4.531231 6.147193 43 H 10.698036 5.132051 2.763673 4.513968 7.250831 36 37 38 39 40 36 H 0.000000 37 H 5.541806 0.000000 38 H 6.613843 2.217609 0.000000 39 H 8.329914 4.665435 2.451845 0.000000 40 H 6.544240 6.334162 4.961009 4.305881 0.000000 41 H 4.112436 4.802288 4.302580 4.959767 2.479382 42 H 2.678608 7.082526 8.486488 10.396118 8.889467 43 H 3.316277 6.051228 7.678058 9.787718 9.044150 41 42 43 41 H 0.000000 42 H 6.526452 0.000000 43 H 6.675569 1.782284 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149511 0.0583499 0.0552147 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4415167085 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-76523.chk" B after Tr= 0.001146 -0.000615 0.000304 Rot= 1.000000 0.000010 -0.000004 -0.000042 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 560. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1794 243. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 560. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2833 1270. Error on total polarization charges = 0.00859 SCF Done: E(RAPF) = -1753.54146659 A.U. after 7 cycles NFock= 7 Conv=0.93D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000175 -0.000000770 0.000013401 2 9 -0.000001805 -0.000004483 -0.000003857 3 9 -0.000003987 -0.000005252 -0.000000031 4 8 -0.000006508 -0.000014649 -0.000003642 5 1 0.000003742 0.000002328 -0.000000098 6 7 -0.000002737 -0.000002657 -0.000009032 7 7 0.000002292 -0.000005673 -0.000005997 8 7 -0.000000224 -0.000005969 -0.000002052 9 7 0.000003849 -0.000001031 -0.000003288 10 7 0.000002033 0.000001073 0.000002852 11 6 -0.000000009 0.000012365 -0.000002263 12 6 0.000000643 0.000004113 0.000007593 13 6 -0.000005452 -0.000005189 0.000008117 14 6 -0.000024197 0.000036048 -0.000004768 15 6 0.000016777 -0.000025836 0.000009286 16 6 0.000003333 0.000010650 -0.000004584 17 6 -0.000002632 0.000006548 0.000000612 18 6 -0.000003848 -0.000005429 -0.000000171 19 6 -0.000000062 0.000000503 0.000007583 20 6 0.000005143 0.000006804 -0.000006083 21 6 0.000003224 -0.000012979 -0.000003029 22 6 0.000003968 0.000005682 0.000000186 23 6 0.000000914 -0.000000869 -0.000016822 24 6 -0.000001346 0.000003161 0.000015921 25 6 0.000001178 0.000004613 -0.000000948 26 6 0.000003629 -0.000002813 -0.000009526 27 6 -0.000000994 0.000007067 0.000009331 28 6 0.000003632 -0.000005463 -0.000003991 29 6 -0.000001008 0.000004780 0.000005951 30 6 0.000003963 -0.000009741 -0.000005174 31 6 0.000000143 -0.000000400 0.000000164 32 1 -0.000001133 -0.000000815 -0.000002560 33 1 -0.000001075 0.000001892 0.000003238 34 1 -0.000003011 -0.000000739 0.000006214 35 1 -0.000002621 -0.000001976 -0.000000145 36 1 -0.000004874 0.000002450 -0.000000162 37 1 0.000000973 -0.000001988 -0.000000157 38 1 0.000000597 0.000000406 0.000000556 39 1 0.000001901 0.000000407 -0.000000460 40 1 0.000001305 -0.000001467 0.000000038 41 1 0.000000396 0.000001035 -0.000000335 42 1 0.000002649 0.000001910 -0.000002285 43 1 0.000001062 0.000002355 0.000000419 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036048 RMS 0.000006804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022645 RMS 0.000003284 Search for a local minimum. Step number 18 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -1.99D-08 DEPred=-1.67D-08 R= 1.19D+00 Trust test= 1.19D+00 RLast= 3.49D-03 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00053 0.00278 0.00379 0.00909 0.01154 Eigenvalues --- 0.01185 0.01493 0.01544 0.01709 0.01778 Eigenvalues --- 0.01790 0.01834 0.02014 0.02041 0.02063 Eigenvalues --- 0.02064 0.02076 0.02127 0.02132 0.02169 Eigenvalues --- 0.02172 0.02184 0.02199 0.02206 0.02218 Eigenvalues --- 0.02281 0.02303 0.02353 0.02442 0.02467 Eigenvalues --- 0.02507 0.02547 0.02769 0.03724 0.04542 Eigenvalues --- 0.05523 0.06266 0.06572 0.06961 0.07507 Eigenvalues --- 0.07999 0.08360 0.09572 0.12393 0.12975 Eigenvalues --- 0.15689 0.15854 0.15981 0.15990 0.16001 Eigenvalues --- 0.16003 0.16005 0.16020 0.16035 0.16146 Eigenvalues --- 0.16471 0.17880 0.20320 0.21503 0.22045 Eigenvalues --- 0.22442 0.22989 0.23584 0.23676 0.23822 Eigenvalues --- 0.23949 0.24017 0.24389 0.24937 0.24992 Eigenvalues --- 0.25022 0.25050 0.25507 0.25850 0.26210 Eigenvalues --- 0.27620 0.28470 0.31638 0.32523 0.34309 Eigenvalues --- 0.34500 0.34738 0.34952 0.35175 0.35315 Eigenvalues --- 0.35362 0.35388 0.35447 0.35521 0.35716 Eigenvalues --- 0.35807 0.35870 0.36361 0.37151 0.38811 Eigenvalues --- 0.40351 0.40937 0.41330 0.41745 0.42363 Eigenvalues --- 0.43351 0.44242 0.44488 0.45427 0.46181 Eigenvalues --- 0.46505 0.46621 0.46812 0.47573 0.48962 Eigenvalues --- 0.49077 0.50782 0.51482 0.52079 0.53679 Eigenvalues --- 0.54060 0.54956 0.55726 0.56211 0.57496 Eigenvalues --- 0.61048 0.69531 1.26505 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-2.01806748D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.58358 -0.58358 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00049739 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35169 0.00000 0.00003 0.00001 0.00004 3.35173 R2 3.19149 -0.00001 0.00000 -0.00002 -0.00002 3.19147 R3 2.54393 0.00001 -0.00001 0.00000 -0.00000 2.54393 R4 2.58843 -0.00000 0.00004 -0.00000 0.00004 2.58847 R5 1.82716 -0.00000 -0.00001 -0.00000 -0.00002 1.82714 R6 2.66258 0.00001 0.00003 0.00003 0.00006 2.66264 R7 2.56904 0.00001 0.00001 0.00001 0.00001 2.56905 R8 2.49479 0.00001 -0.00001 0.00001 -0.00001 2.49478 R9 2.55548 0.00001 0.00000 0.00000 0.00001 2.55549 R10 2.49587 -0.00000 -0.00000 -0.00000 -0.00001 2.49586 R11 2.54659 -0.00001 0.00001 -0.00000 0.00000 2.54660 R12 2.72386 0.00001 -0.00001 0.00001 -0.00000 2.72386 R13 2.53408 -0.00000 -0.00001 0.00000 -0.00001 2.53407 R14 2.53331 0.00000 -0.00000 0.00000 0.00000 2.53331 R15 2.19714 0.00000 0.00000 0.00000 0.00000 2.19714 R16 2.04410 0.00000 -0.00000 0.00000 -0.00000 2.04409 R17 2.04139 0.00000 -0.00000 0.00000 -0.00000 2.04139 R18 2.92766 0.00000 -0.00001 0.00001 0.00000 2.92767 R19 2.05593 0.00000 -0.00001 0.00000 -0.00000 2.05592 R20 2.06522 0.00000 -0.00001 -0.00000 -0.00001 2.06522 R21 2.96153 -0.00002 -0.00002 -0.00006 -0.00009 2.96145 R22 2.79191 -0.00000 0.00002 0.00000 0.00002 2.79193 R23 2.64313 -0.00000 -0.00000 -0.00001 -0.00001 2.64312 R24 2.63809 0.00000 0.00000 0.00001 0.00001 2.63809 R25 2.62212 0.00000 0.00000 0.00000 0.00000 2.62212 R26 2.04746 0.00000 -0.00001 0.00000 -0.00000 2.04745 R27 2.64090 -0.00000 0.00001 -0.00000 0.00001 2.64091 R28 2.60850 0.00001 0.00001 0.00001 0.00002 2.60852 R29 2.05886 0.00000 -0.00000 0.00000 -0.00000 2.05886 R30 2.58382 -0.00000 -0.00001 -0.00001 -0.00002 2.58381 R31 2.61473 -0.00000 -0.00001 -0.00000 -0.00001 2.61472 R32 2.05048 0.00000 -0.00000 0.00000 -0.00000 2.05048 R33 2.64922 0.00000 0.00000 0.00001 0.00001 2.64922 R34 2.04379 0.00000 -0.00000 0.00000 -0.00000 2.04379 R35 2.78099 -0.00001 0.00001 -0.00001 0.00000 2.78100 R36 2.64898 -0.00000 0.00000 -0.00000 -0.00000 2.64898 R37 2.65012 -0.00001 0.00001 -0.00000 0.00001 2.65012 R38 2.61926 0.00001 -0.00000 0.00001 0.00001 2.61926 R39 2.04968 -0.00000 -0.00001 -0.00000 -0.00001 2.04967 R40 2.64885 -0.00000 0.00000 -0.00000 0.00000 2.64885 R41 2.04929 -0.00000 -0.00000 -0.00000 -0.00000 2.04928 R42 2.64986 -0.00000 0.00000 0.00000 0.00001 2.64987 R43 2.70226 0.00000 -0.00001 0.00000 -0.00001 2.70225 R44 2.61787 0.00001 -0.00001 0.00000 -0.00000 2.61787 R45 2.04958 -0.00000 -0.00000 -0.00000 -0.00000 2.04958 R46 2.04873 0.00000 -0.00000 0.00000 -0.00000 2.04873 A1 1.55407 0.00000 -0.00001 0.00000 -0.00000 1.55407 A2 1.90401 -0.00000 0.00000 -0.00001 -0.00001 1.90401 A3 1.78737 -0.00000 0.00000 -0.00001 -0.00000 1.78736 A4 1.78521 0.00001 0.00000 0.00000 0.00001 1.78522 A5 1.91535 -0.00000 -0.00000 -0.00000 -0.00001 1.91534 A6 2.11169 0.00000 -0.00001 0.00000 -0.00001 2.11168 A7 2.25562 -0.00000 0.00002 -0.00000 0.00002 2.25564 A8 1.95877 0.00000 0.00001 0.00000 0.00002 1.95879 A9 2.01111 -0.00000 -0.00000 0.00000 -0.00000 2.01111 A10 2.15110 0.00000 0.00001 -0.00001 -0.00000 2.15110 A11 2.12095 0.00000 -0.00000 0.00001 0.00000 2.12095 A12 1.92573 0.00000 0.00000 0.00001 0.00001 1.92573 A13 2.21568 0.00000 0.00001 0.00001 0.00002 2.21570 A14 2.14178 -0.00000 -0.00001 -0.00002 -0.00003 2.14175 A15 1.96062 0.00000 -0.00000 0.00001 0.00000 1.96062 A16 1.87784 -0.00000 -0.00000 -0.00001 -0.00001 1.87783 A17 1.90823 -0.00000 0.00003 -0.00000 0.00002 1.90825 A18 1.92051 0.00000 -0.00001 0.00001 0.00001 1.92051 A19 1.88327 -0.00000 -0.00001 0.00000 -0.00001 1.88326 A20 1.91326 -0.00000 0.00000 -0.00001 -0.00001 1.91325 A21 1.83663 0.00000 -0.00003 -0.00001 -0.00004 1.83658 A22 1.95190 -0.00000 0.00002 -0.00003 -0.00001 1.95189 A23 1.95720 0.00000 -0.00002 0.00001 -0.00001 1.95719 A24 1.93248 -0.00000 0.00002 -0.00001 0.00002 1.93250 A25 1.94003 -0.00001 0.00001 -0.00004 -0.00003 1.94000 A26 1.84776 0.00001 0.00000 0.00007 0.00008 1.84784 A27 2.09255 0.00001 0.00001 0.00001 0.00003 2.09258 A28 2.12557 -0.00000 -0.00001 -0.00000 -0.00001 2.12556 A29 2.06368 -0.00000 -0.00001 -0.00001 -0.00002 2.06366 A30 2.07793 0.00001 0.00000 0.00001 0.00001 2.07794 A31 2.13517 -0.00001 -0.00003 -0.00002 -0.00005 2.13511 A32 2.06837 0.00000 0.00003 0.00002 0.00005 2.06842 A33 2.06562 -0.00000 0.00000 -0.00000 0.00000 2.06562 A34 2.09006 0.00000 -0.00000 0.00001 0.00001 2.09007 A35 2.12604 -0.00000 -0.00000 -0.00000 -0.00001 2.12604 A36 2.06473 -0.00000 0.00001 -0.00000 0.00001 2.06474 A37 2.06921 -0.00000 -0.00002 -0.00000 -0.00002 2.06919 A38 2.14750 0.00000 0.00000 0.00001 0.00001 2.14752 A39 2.09939 -0.00000 -0.00003 -0.00000 -0.00003 2.09936 A40 2.05640 -0.00000 -0.00002 -0.00001 -0.00003 2.05637 A41 2.09588 0.00000 -0.00001 0.00001 -0.00000 2.09588 A42 2.13015 0.00000 0.00003 0.00000 0.00004 2.13019 A43 2.23129 0.00001 -0.00001 0.00002 0.00001 2.23130 A44 2.04202 -0.00000 -0.00001 -0.00001 -0.00002 2.04200 A45 2.00984 -0.00000 0.00002 -0.00002 0.00001 2.00985 A46 1.96599 -0.00000 -0.00001 -0.00001 -0.00001 1.96598 A47 2.19052 0.00000 -0.00001 0.00001 -0.00000 2.19052 A48 2.12544 0.00000 0.00001 -0.00000 0.00001 2.12545 A49 1.94825 0.00000 0.00001 0.00001 0.00002 1.94826 A50 2.09917 -0.00000 -0.00002 -0.00000 -0.00002 2.09915 A51 2.23574 -0.00000 0.00001 -0.00000 0.00001 2.23575 A52 1.99764 -0.00000 -0.00001 -0.00001 -0.00001 1.99763 A53 2.09659 0.00000 -0.00000 0.00000 -0.00000 2.09659 A54 2.18890 0.00000 0.00001 0.00001 0.00002 2.18892 A55 2.12327 -0.00000 0.00002 -0.00000 0.00001 2.12328 A56 2.08082 -0.00000 -0.00001 -0.00000 -0.00001 2.08081 A57 2.07910 0.00000 -0.00001 0.00000 -0.00000 2.07910 A58 2.10587 -0.00000 0.00000 -0.00000 -0.00000 2.10587 A59 2.10803 0.00000 0.00002 0.00000 0.00002 2.10805 A60 2.06928 0.00000 -0.00002 0.00000 -0.00002 2.06926 A61 2.08989 -0.00000 -0.00000 -0.00000 -0.00000 2.08989 A62 2.09968 -0.00000 -0.00000 -0.00000 -0.00001 2.09968 A63 2.09361 0.00000 0.00000 0.00000 0.00001 2.09362 A64 2.09562 0.00000 0.00000 0.00000 0.00000 2.09562 A65 2.09272 -0.00000 -0.00000 -0.00000 -0.00001 2.09271 A66 2.09485 -0.00000 0.00000 -0.00000 0.00000 2.09485 A67 2.08939 -0.00000 -0.00000 -0.00000 -0.00001 2.08939 A68 2.09325 0.00000 0.00000 0.00000 0.00001 2.09326 A69 2.10054 0.00000 -0.00000 0.00000 0.00000 2.10054 A70 2.10650 0.00000 0.00001 0.00000 0.00001 2.10651 A71 2.07809 0.00000 -0.00000 0.00000 -0.00000 2.07809 A72 2.09859 -0.00000 -0.00000 -0.00000 -0.00000 2.09859 A73 3.14116 0.00000 -0.00001 0.00000 -0.00001 3.14116 A74 3.14137 0.00000 -0.00001 -0.00000 -0.00001 3.14136 D1 -0.00603 0.00000 -0.00005 0.00019 0.00014 -0.00589 D2 3.08269 0.00000 -0.00007 0.00015 0.00008 3.08277 D3 0.00035 -0.00000 0.00007 -0.00021 -0.00014 0.00021 D4 3.13418 -0.00000 0.00011 -0.00007 0.00005 3.13422 D5 -2.88614 -0.00000 -0.00029 -0.00000 -0.00030 -2.88644 D6 -0.78692 -0.00000 -0.00027 -0.00003 -0.00031 -0.78723 D7 1.28572 0.00001 -0.00027 0.00005 -0.00023 1.28550 D8 0.00249 -0.00000 0.00000 -0.00003 -0.00003 0.00246 D9 3.13680 -0.00000 0.00001 -0.00003 -0.00001 3.13679 D10 -0.00475 0.00000 -0.00002 0.00008 0.00006 -0.00469 D11 3.13787 0.00000 0.00001 -0.00000 0.00000 3.13787 D12 -0.00372 0.00000 -0.00002 0.00008 0.00005 -0.00367 D13 -3.11328 0.00000 -0.00005 0.00005 -0.00001 -3.11328 D14 0.00074 0.00000 0.00001 -0.00003 -0.00002 0.00073 D15 -3.13371 -0.00000 0.00000 -0.00003 -0.00003 -3.13374 D16 0.00563 -0.00000 0.00003 -0.00010 -0.00007 0.00556 D17 -3.13694 -0.00000 0.00000 -0.00002 -0.00002 -3.13696 D18 3.11176 -0.00000 0.00006 -0.00007 -0.00001 3.11175 D19 -0.03081 0.00000 0.00003 0.00001 0.00004 -0.03076 D20 1.78382 0.00000 0.00003 0.00006 0.00010 1.78392 D21 -0.33249 -0.00000 0.00005 0.00005 0.00009 -0.33240 D22 -2.40917 0.00000 0.00003 0.00006 0.00009 -2.40907 D23 -1.31883 0.00000 -0.00000 0.00002 0.00002 -1.31881 D24 2.84804 -0.00000 0.00001 0.00001 0.00002 2.84806 D25 0.77136 0.00000 -0.00000 0.00003 0.00002 0.77139 D26 0.01024 -0.00000 0.00003 -0.00012 -0.00010 0.01014 D27 -3.08072 -0.00000 0.00004 -0.00008 -0.00004 -3.08076 D28 -0.01016 -0.00000 0.00003 -0.00004 -0.00001 -0.01017 D29 3.14146 0.00000 -0.00003 0.00002 -0.00001 3.14145 D30 1.13871 -0.00000 0.00008 -0.00013 -0.00006 1.13865 D31 -0.97328 0.00000 0.00006 -0.00009 -0.00003 -0.97331 D32 -3.02194 -0.00000 0.00004 -0.00015 -0.00011 -3.02206 D33 -3.05280 -0.00000 0.00007 -0.00013 -0.00006 -3.05286 D34 1.11840 0.00000 0.00005 -0.00009 -0.00003 1.11836 D35 -0.93026 -0.00000 0.00003 -0.00015 -0.00012 -0.93038 D36 -0.96595 -0.00000 0.00006 -0.00013 -0.00008 -0.96602 D37 -3.07794 0.00000 0.00004 -0.00009 -0.00004 -3.07798 D38 1.15659 -0.00000 0.00002 -0.00015 -0.00013 1.15645 D39 -0.04624 0.00000 0.00003 0.00002 0.00005 -0.04618 D40 -3.13040 0.00000 0.00006 -0.00001 0.00005 -3.13035 D41 1.99601 0.00000 0.00002 -0.00002 0.00000 1.99602 D42 -1.08815 0.00000 0.00004 -0.00004 -0.00000 -1.08815 D43 -2.18270 -0.00000 0.00005 -0.00002 0.00002 -2.18268 D44 1.01632 -0.00000 0.00007 -0.00005 0.00002 1.01634 D45 0.10616 0.00000 0.00015 0.00028 0.00043 0.10659 D46 -3.02637 0.00000 0.00013 0.00019 0.00032 -3.02605 D47 -1.94439 0.00000 0.00020 0.00031 0.00051 -1.94388 D48 1.20626 0.00000 0.00018 0.00023 0.00040 1.20667 D49 2.23924 0.00000 0.00016 0.00030 0.00046 2.23970 D50 -0.89329 0.00000 0.00014 0.00021 0.00035 -0.89294 D51 -3.10884 -0.00000 0.00004 -0.00004 -0.00000 -3.10884 D52 -0.03131 0.00000 0.00006 0.00003 0.00009 -0.03122 D53 -0.02265 -0.00000 0.00002 -0.00001 0.00000 -0.02265 D54 3.05487 0.00000 0.00004 0.00006 0.00010 3.05497 D55 0.05872 -0.00000 -0.00001 -0.00006 -0.00008 0.05864 D56 -3.12464 0.00000 -0.00010 0.00010 -0.00000 -3.12464 D57 -3.02636 -0.00000 0.00001 -0.00009 -0.00008 -3.02644 D58 0.07346 0.00000 -0.00008 0.00007 -0.00001 0.07346 D59 3.14097 -0.00000 0.00003 -0.00001 0.00002 3.14099 D60 -0.05878 -0.00000 0.00004 -0.00003 0.00001 -0.05877 D61 0.06098 -0.00000 0.00001 -0.00008 -0.00007 0.06091 D62 -3.13877 -0.00000 0.00002 -0.00010 -0.00008 -3.13885 D63 -3.11009 0.00000 -0.00002 0.00001 -0.00001 -3.11011 D64 0.09300 0.00000 -0.00005 -0.00001 -0.00006 0.09295 D65 0.09045 0.00000 -0.00003 0.00003 -0.00000 0.09045 D66 -2.98964 0.00000 -0.00006 0.00001 -0.00004 -2.98968 D67 -0.03957 0.00000 -0.00003 0.00002 -0.00001 -0.03958 D68 3.03758 0.00000 -0.00000 0.00004 0.00004 3.03761 D69 3.05690 0.00000 -0.00000 0.00009 0.00009 3.05699 D70 -0.04200 -0.00000 0.00009 -0.00007 0.00001 -0.04199 D71 0.07992 -0.00000 0.00002 -0.00006 -0.00004 0.07988 D72 -3.11909 -0.00000 0.00001 -0.00012 -0.00011 -3.11920 D73 -3.07059 -0.00000 0.00004 0.00002 0.00007 -3.07053 D74 0.01358 -0.00000 0.00003 -0.00003 -0.00000 0.01358 D75 0.00546 0.00000 -0.00007 0.00019 0.00012 0.00558 D76 3.13641 0.00000 -0.00001 0.00012 0.00012 3.13653 D77 -3.12761 0.00000 -0.00012 0.00003 -0.00009 -3.12769 D78 0.00335 -0.00000 -0.00006 -0.00003 -0.00009 0.00326 D79 -3.07872 -0.00000 -0.00092 -0.00001 -0.00093 -3.07964 D80 0.06287 -0.00000 -0.00090 -0.00001 -0.00091 0.06196 D81 0.07407 -0.00000 -0.00098 0.00006 -0.00092 0.07315 D82 -3.06753 -0.00000 -0.00097 0.00006 -0.00091 -3.06844 D83 -3.13892 -0.00000 -0.00002 -0.00000 -0.00002 -3.13894 D84 0.00818 -0.00000 -0.00009 -0.00000 -0.00009 0.00809 D85 0.00268 -0.00000 -0.00003 -0.00000 -0.00003 0.00264 D86 -3.13341 -0.00000 -0.00010 -0.00000 -0.00011 -3.13351 D87 3.13920 0.00000 0.00002 -0.00000 0.00002 3.13922 D88 -0.00124 0.00000 0.00001 0.00000 0.00001 -0.00123 D89 -0.00240 0.00000 0.00003 0.00000 0.00003 -0.00236 D90 3.14034 0.00000 0.00002 0.00000 0.00003 3.14037 D91 -0.00099 0.00000 0.00001 0.00000 0.00001 -0.00097 D92 -3.14073 -0.00000 -0.00001 0.00000 -0.00001 -3.14075 D93 3.13522 0.00000 0.00008 0.00000 0.00008 3.13530 D94 -0.00453 0.00000 0.00006 0.00000 0.00006 -0.00447 D95 -0.00102 0.00000 0.00001 0.00000 0.00001 -0.00100 D96 3.14129 -0.00000 0.00000 0.00000 0.00000 3.14129 D97 3.13873 0.00000 0.00004 0.00000 0.00004 3.13877 D98 -0.00214 0.00000 0.00003 0.00000 0.00003 -0.00211 D99 0.00129 -0.00000 -0.00001 -0.00000 -0.00002 0.00128 D100 -3.14101 0.00000 -0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14102 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D102 -0.00013 0.00000 0.00001 0.00000 0.00001 -0.00012 D103 0.00043 0.00000 -0.00001 0.00000 -0.00001 0.00042 D104 3.14086 -0.00000 -0.00000 0.00000 -0.00000 3.14086 D105 -3.14045 -0.00000 -0.00002 -0.00000 -0.00002 -3.14047 D106 -0.00002 -0.00000 -0.00001 -0.00000 -0.00001 -0.00003 Item Value Threshold Converged? Maximum Force 0.000023 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.002467 0.000006 NO RMS Displacement 0.000497 0.000004 NO Predicted change in Energy=-1.009035D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189598 5.348672 7.722871 2 9 0 -0.346530 7.423691 1.453952 3 9 0 2.949216 10.165552 4.809890 4 8 0 2.719137 5.927296 5.037870 5 1 0 1.771407 5.741318 4.992258 6 7 0 5.181367 6.079553 1.630994 7 7 0 4.918875 8.144029 2.521068 8 7 0 4.750456 7.192480 3.467073 9 7 0 1.879189 7.720628 8.748939 10 7 0 -0.096724 9.158632 15.950418 11 6 0 5.174811 7.425899 1.442563 12 6 0 4.906368 5.971853 2.917718 13 6 0 4.412381 7.545639 4.823035 14 6 0 2.911438 7.319842 5.133483 15 6 0 2.011111 8.103650 4.118123 16 6 0 1.194348 7.402453 3.225080 17 6 0 0.433967 8.112879 2.307223 18 6 0 0.408723 9.510113 2.295909 19 6 0 1.248797 10.186825 3.157159 20 6 0 2.045938 9.496278 4.027328 21 6 0 2.559465 7.839976 6.470783 22 6 0 2.201119 7.117697 7.595234 23 6 0 1.755561 5.497094 9.348234 24 6 0 1.636573 6.840576 9.730657 25 6 0 1.267110 7.315479 11.073673 26 6 0 1.078073 6.427547 12.141768 27 6 0 0.727178 6.897270 13.397704 28 6 0 0.560442 8.273694 13.603754 29 6 0 0.749394 9.170929 12.542827 30 6 0 1.099678 8.690684 11.291520 31 6 0 0.198103 8.762053 14.897984 32 1 0 5.370092 7.891836 0.486103 33 1 0 4.811793 5.058868 3.487337 34 1 0 1.176370 6.319918 3.183931 35 1 0 -0.312095 10.012773 1.651887 36 1 0 2.571928 8.917343 6.599223 37 1 0 1.598705 4.614585 9.953439 38 1 0 1.207859 5.359390 12.005262 39 1 0 0.583145 6.205270 14.220132 40 1 0 0.620336 10.235555 12.704852 41 1 0 1.247232 9.376667 10.465073 42 1 0 4.668540 8.593631 4.963485 43 1 0 4.994522 6.929878 5.513183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.073684 0.000000 3 F 5.680213 5.444452 0.000000 4 O 2.797222 4.947927 4.250615 0.000000 5 H 2.790216 4.453723 4.581958 0.966883 0.000000 6 N 6.826114 5.691722 5.637665 4.206252 4.800035 7 N 6.505515 5.420527 3.633844 4.010865 4.667586 8 N 5.298060 5.485014 3.726497 2.862577 3.647848 9 N 2.602949 7.632747 4.758016 4.206375 4.247580 10 N 9.350700 14.602052 11.593231 11.724091 11.629669 11 C 7.257316 5.521354 4.878305 4.604604 5.198203 12 C 5.555060 5.642994 4.999787 3.046475 3.766278 13 C 4.263388 5.832052 3.000828 2.352076 3.202961 14 C 3.333391 4.915698 2.864298 1.409009 1.952269 15 C 4.540481 3.621964 2.368549 2.466526 2.530253 16 C 5.043676 2.347691 3.636743 2.790569 2.493047 17 C 6.328691 1.346189 4.099181 4.177943 3.823933 18 C 7.066897 2.373279 3.633704 5.068820 4.830220 19 C 6.718524 3.616751 2.371371 4.882885 4.837690 20 C 5.557006 4.079434 1.369760 3.769884 3.886667 21 C 2.812673 5.812631 2.884228 2.395220 2.685412 22 C 1.773662 6.655786 4.196094 2.868015 2.975660 23 C 1.688852 8.393464 6.619356 4.437656 4.362845 24 C 2.561800 8.530918 6.082141 4.901865 4.866104 25 C 3.993393 9.754721 7.084305 6.361317 6.302056 26 C 4.682532 10.828259 8.439804 7.308126 7.215754 27 C 6.061399 12.003465 9.453553 8.648444 8.548576 28 C 6.767177 12.213222 9.306848 9.140018 9.057440 29 C 6.317896 11.279052 8.101037 8.409841 8.355706 30 C 5.009214 10.023698 6.899822 7.026173 6.987895 31 C 8.191426 13.521458 10.550264 10.564720 10.474899 32 H 8.303857 5.816843 5.452115 5.621882 6.154730 33 H 4.989954 6.027881 5.594333 2.745456 3.460416 34 H 4.750993 2.555458 4.536037 2.443639 1.989697 35 H 8.054140 2.596865 4.542299 6.111004 5.808992 36 H 3.760875 6.101000 2.214065 3.376370 3.648329 37 H 2.421461 9.160584 7.687211 5.209741 5.090449 38 H 4.393495 10.863130 8.826375 7.151995 7.045969 39 H 6.747507 12.857845 10.480209 9.431525 9.315625 40 H 7.152925 11.637188 8.231586 9.041498 9.000402 41 H 4.963111 9.357056 5.958203 6.596909 6.591072 42 H 4.928400 6.231894 2.334652 3.303793 4.065698 43 H 3.905194 6.726667 3.891977 2.531496 3.474552 6 7 8 9 10 6 N 0.000000 7 N 2.263447 0.000000 8 N 2.189857 1.352307 0.000000 9 N 8.016398 6.943006 6.035000 0.000000 10 N 15.568714 14.371259 13.534948 7.604826 0.000000 11 C 1.359484 1.320752 2.081634 8.020668 15.532846 12 C 1.320182 2.208129 1.347601 6.798909 14.319140 13 C 3.595813 2.431802 1.441406 4.675511 12.114141 14 C 4.354116 3.396145 2.484982 3.781228 11.377006 15 C 4.509246 3.317726 2.959410 4.648501 12.064790 16 C 4.493050 3.862340 3.570512 5.575236 12.910664 17 C 5.208599 4.490111 4.563383 6.613489 13.693502 18 C 5.915149 4.717876 5.059021 6.856101 13.668380 19 C 5.887612 4.248188 4.617767 6.143901 12.904847 20 C 5.219899 3.514422 3.596636 5.047212 12.118790 21 C 5.779015 4.610804 3.773853 2.380549 9.932657 22 C 6.747724 5.846940 4.852466 1.340970 8.902505 23 C 8.463521 7.976403 6.814087 2.306196 7.773458 24 C 8.874078 8.028117 7.003755 1.340569 6.860257 25 C 10.296267 9.336431 8.367150 2.437863 5.388868 26 C 11.288688 10.500282 9.451024 3.718217 4.831644 27 C 12.608090 11.722881 10.718739 4.859637 3.508407 28 C 13.019761 11.909605 11.021685 5.061048 2.592646 29 C 12.176497 10.902969 10.113954 4.215850 3.511089 30 C 10.807587 9.581541 8.763262 2.830789 4.832772 31 C 14.423652 13.261059 12.403757 6.459208 1.162676 32 H 2.151921 2.099590 3.123976 8.971631 16.451014 33 H 2.150440 3.234712 2.134590 6.585559 14.008211 34 H 4.302254 4.215817 3.689936 5.781458 13.140101 35 H 6.756388 5.622342 6.072757 7.773275 14.325639 36 H 6.288523 4.768388 4.187063 2.556031 9.727527 37 H 9.178491 8.872465 7.658461 3.343202 7.712755 38 H 11.132512 10.558209 9.423953 4.077961 5.630313 39 H 13.403203 12.626379 11.574513 5.823229 3.489765 40 H 12.676975 11.249950 10.566682 4.853743 3.493943 41 H 10.217110 8.837849 8.124978 2.467175 5.651793 42 H 4.205838 2.496039 2.051630 4.782497 11.989148 43 H 3.978612 3.229959 2.077280 4.560779 11.824720 11 12 13 14 15 11 C 0.000000 12 C 2.088634 0.000000 13 C 3.467453 2.520131 0.000000 14 C 4.330935 3.272070 1.549256 0.000000 15 C 4.198448 3.790520 2.564054 1.567130 0.000000 16 C 4.361423 3.990010 3.595789 2.568506 1.398680 17 C 4.867770 4.995905 4.741187 3.841161 2.401422 18 C 5.271408 5.756279 5.125895 4.371807 2.804684 19 C 5.096680 5.585799 4.445141 3.858734 2.417477 20 C 4.556021 4.672780 3.168311 2.590278 1.396020 21 C 5.682824 4.649958 2.496999 1.477428 2.430066 22 C 6.840555 5.523630 3.571820 2.570142 3.619185 23 C 8.826731 7.176665 5.633174 4.735249 5.849230 24 C 9.030738 7.606733 5.682163 4.794683 5.765082 25 C 10.394258 9.031563 7.001156 6.163578 7.039490 26 C 11.500128 9.997330 8.119827 7.298868 8.249773 27 C 12.766608 11.320430 9.355536 8.558440 9.445340 28 C 13.034789 11.763372 9.616056 8.842087 9.597424 29 C 12.076643 10.961626 8.697944 7.937211 8.585257 30 C 10.733515 9.591845 7.357066 6.563771 7.254856 31 C 14.408375 13.171171 10.988375 10.236583 10.951068 32 H 1.081687 3.132750 4.454890 5.288696 4.951685 33 H 3.148923 1.080256 2.850903 3.381295 4.184783 34 H 4.499232 3.755650 3.828946 2.794828 2.179727 35 H 6.069751 6.720396 6.201903 5.455690 3.889005 36 H 5.965781 5.261084 2.902358 2.194463 2.670668 37 H 9.650235 7.892033 6.544379 5.680991 6.811356 38 H 11.470735 9.830439 8.162905 7.346216 8.389465 39 H 13.632300 12.103277 10.235481 9.446185 10.377549 40 H 12.469024 11.503792 9.150863 8.430667 8.956070 41 H 10.031803 9.052326 6.723349 5.951971 6.518271 42 H 3.743902 3.333984 1.087948 2.176889 2.831368 43 H 4.104690 2.768036 1.092865 2.153018 3.496380 16 17 18 19 20 16 C 0.000000 17 C 1.387569 0.000000 18 C 2.433680 1.397508 0.000000 19 C 2.785733 2.384867 1.380368 0.000000 20 C 2.398523 2.733314 2.382955 1.367291 0.000000 21 C 3.548176 4.682675 4.984437 4.266808 2.996250 22 C 4.493653 5.663592 6.084339 5.479322 4.290883 23 C 6.437263 7.626583 8.225179 7.783302 6.662569 24 C 6.544753 7.627082 7.994343 7.386381 6.304625 25 C 7.849412 8.841981 9.088586 8.421173 7.417104 26 C 8.970578 9.998674 10.338819 9.740868 8.729147 27 C 10.195868 11.160755 11.409567 10.768566 9.813150 28 C 10.434451 11.298384 11.376252 10.642615 9.767771 29 C 9.494519 10.294977 10.258188 9.453687 8.619779 30 C 8.169207 9.027437 9.059243 8.272152 7.369727 31 C 11.793968 12.609691 12.626014 11.873537 11.051006 32 H 5.017802 5.265992 5.523532 5.420940 5.115125 33 H 4.318226 5.466719 6.373391 6.252992 5.256630 34 H 1.083466 2.129433 3.399295 3.867678 3.399519 35 H 3.399718 2.143752 1.089500 2.175436 3.386711 36 H 3.946829 4.862026 4.852766 3.900008 2.688210 37 H 7.294280 8.488775 9.166244 8.795551 7.690887 38 H 9.014759 10.111012 10.589554 10.079421 9.025721 39 H 11.076912 12.065597 12.374955 11.776470 10.810354 40 H 9.910702 10.613726 10.436337 9.568478 8.824868 41 H 7.504520 8.295124 8.213169 7.352684 6.488205 42 H 4.063369 5.021798 5.109006 4.182789 2.927320 43 H 4.460949 5.698801 6.167497 5.494453 4.181904 21 22 23 24 25 21 C 0.000000 22 C 1.383651 0.000000 23 C 3.796720 2.428556 0.000000 24 C 3.532324 2.226104 1.401909 0.000000 25 C 4.809561 3.607081 2.553869 1.471641 0.000000 26 C 6.029059 4.733763 3.021351 2.509177 1.401779 27 C 7.226909 5.990806 4.406390 3.778551 2.422302 28 C 7.420477 6.334861 5.219891 4.267642 2.796223 29 C 6.474373 5.549950 4.971404 3.758448 2.422630 30 C 5.108247 4.165332 3.795466 2.479405 1.402384 31 C 8.800226 7.748944 6.624602 5.697590 4.226192 32 H 6.612012 7.821855 9.865951 10.025272 11.369401 33 H 4.659238 5.284810 6.624402 7.227417 8.672345 34 H 3.876458 4.598495 6.245890 6.583502 7.952824 35 H 6.015701 7.072558 9.159712 8.895317 9.926699 36 H 1.085068 2.090039 4.463364 3.872174 4.928410 37 H 4.843047 3.491362 1.081527 2.237433 2.942738 38 H 6.213743 4.850418 2.716383 2.748006 2.167406 39 H 8.162752 6.880381 5.060777 4.654966 3.405962 40 H 6.954325 6.190970 5.916809 4.626495 3.406744 41 H 4.476353 3.774762 4.069007 2.668841 2.149253 42 H 2.699656 3.897775 6.107373 5.915400 7.108994 43 H 2.770340 3.489028 5.220283 5.391743 6.705322 26 27 28 29 30 26 C 0.000000 27 C 1.386053 0.000000 28 C 2.411142 1.401713 0.000000 29 C 2.791957 2.429163 1.402249 0.000000 30 C 2.417680 2.791255 2.410619 1.385317 0.000000 31 C 3.717659 2.451158 1.429970 2.453134 3.718133 32 H 12.506802 13.757007 13.976813 12.975034 11.646099 33 H 9.524343 10.875623 11.434640 10.743092 9.374175 34 H 8.959023 10.239935 10.619290 9.792829 8.447450 35 H 11.172467 12.196338 12.109205 10.974882 9.831762 36 H 6.257036 7.328243 7.315998 6.221926 4.923063 37 H 2.889061 4.222934 5.271799 5.309099 4.319036 38 H 1.084637 2.129559 3.386368 3.876466 3.408614 39 H 2.148013 1.084434 2.158429 3.411177 3.875676 40 H 3.876534 3.411101 2.158822 1.084591 2.148000 41 H 3.396650 3.875331 3.396991 2.146446 1.084140 42 H 8.313310 9.462982 9.572517 8.552158 7.265688 43 H 7.715507 8.965321 9.323318 8.512304 7.187449 31 32 33 34 35 31 C 0.000000 32 H 15.336526 0.000000 33 H 12.853115 4.164710 0.000000 34 H 12.005835 5.228433 3.859871 0.000000 35 H 13.314792 6.176138 7.359639 4.266130 0.000000 36 H 8.632995 6.800854 5.439546 4.512031 5.830411 37 H 6.603915 10.704868 7.234072 6.993767 10.085007 38 H 4.578816 12.507137 9.253848 8.873528 11.452363 39 H 2.672991 14.641821 11.592609 11.052728 13.162801 40 H 2.675690 13.317320 11.372290 10.309672 11.094462 41 H 4.596642 10.898740 8.946412 7.897074 8.972647 42 H 10.895294 4.586026 3.833287 4.531207 6.147143 43 H 10.697523 5.132051 2.763715 4.513951 7.250795 36 37 38 39 40 36 H 0.000000 37 H 5.541810 0.000000 38 H 6.613998 2.217537 0.000000 39 H 8.329998 4.665437 2.451822 0.000000 40 H 6.544089 6.334255 4.961007 4.305886 0.000000 41 H 4.112250 4.802367 4.302586 4.959762 2.479374 42 H 2.678845 7.082114 8.486651 10.396165 8.888905 43 H 3.316393 6.050458 7.678043 9.787557 9.043291 41 42 43 41 H 0.000000 42 H 6.525793 0.000000 43 H 6.674592 1.782276 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149428 0.0583489 0.0552134 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4280839301 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-76523.chk" B after Tr= 0.000690 -0.000334 0.000148 Rot= 1.000000 0.000005 -0.000002 -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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3048. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1982 723. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3048. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 3298 2813. Error on total polarization charges = 0.00859 SCF Done: E(RAPF) = -1753.54146660 A.U. after 7 cycles NFock= 7 Conv=0.73D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000013707 0.000006158 0.000001846 2 9 -0.000002702 -0.000003917 -0.000004752 3 9 -0.000009281 -0.000008379 -0.000007293 4 8 0.000006551 0.000000239 0.000003650 5 1 -0.000004320 0.000001731 0.000001701 6 7 0.000003943 0.000001831 -0.000009426 7 7 -0.000003563 -0.000004148 -0.000004428 8 7 0.000008610 -0.000004024 -0.000004111 9 7 -0.000000436 0.000000869 0.000001120 10 7 0.000003734 -0.000000339 -0.000001346 11 6 -0.000001388 0.000005690 -0.000002041 12 6 -0.000009319 0.000005740 0.000010774 13 6 -0.000004240 -0.000002823 0.000006519 14 6 -0.000026007 0.000012569 -0.000002250 15 6 0.000011601 -0.000014571 0.000003150 16 6 0.000003793 0.000006885 -0.000001678 17 6 -0.000001336 0.000012250 0.000005014 18 6 -0.000000691 -0.000008735 -0.000001832 19 6 -0.000007210 -0.000004121 -0.000000645 20 6 0.000014128 0.000009032 0.000010543 21 6 0.000008010 -0.000009811 -0.000007158 22 6 0.000012130 -0.000004624 0.000001571 23 6 0.000013872 -0.000002066 -0.000009668 24 6 -0.000009544 0.000004470 0.000011678 25 6 0.000001091 0.000005503 -0.000003199 26 6 0.000002844 0.000000663 -0.000006415 27 6 -0.000000208 0.000008667 0.000004453 28 6 0.000004669 -0.000005607 -0.000006304 29 6 -0.000000521 0.000000414 0.000007409 30 6 0.000003673 -0.000010820 -0.000005671 31 6 -0.000003120 0.000002482 0.000007653 32 1 -0.000000479 -0.000000488 -0.000003284 33 1 -0.000001115 -0.000000554 0.000001754 34 1 -0.000003892 -0.000001464 0.000000750 35 1 -0.000002611 -0.000000236 0.000000405 36 1 -0.000004199 0.000002455 0.000001419 37 1 0.000001251 -0.000002440 0.000000816 38 1 0.000001519 -0.000001697 -0.000000533 39 1 0.000001634 -0.000000154 0.000001236 40 1 0.000000883 -0.000000085 0.000000748 41 1 0.000000612 0.000001292 -0.000001089 42 1 0.000001580 0.000002723 -0.000001772 43 1 0.000003756 -0.000000555 0.000000688 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026007 RMS 0.000006086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013766 RMS 0.000003134 Search for a local minimum. Step number 19 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -9.31D-09 DEPred=-1.01D-08 R= 9.23D-01 Trust test= 9.23D-01 RLast= 2.24D-03 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00043 0.00276 0.00346 0.00855 0.01135 Eigenvalues --- 0.01197 0.01508 0.01534 0.01711 0.01785 Eigenvalues --- 0.01802 0.01849 0.02015 0.02057 0.02063 Eigenvalues --- 0.02064 0.02127 0.02132 0.02168 0.02172 Eigenvalues --- 0.02182 0.02189 0.02200 0.02206 0.02253 Eigenvalues --- 0.02286 0.02304 0.02343 0.02439 0.02488 Eigenvalues --- 0.02500 0.02531 0.03573 0.03747 0.04678 Eigenvalues --- 0.05514 0.06032 0.06431 0.06974 0.07543 Eigenvalues --- 0.08028 0.08359 0.09553 0.12539 0.13084 Eigenvalues --- 0.15696 0.15881 0.15914 0.15981 0.15997 Eigenvalues --- 0.16003 0.16004 0.16009 0.16070 0.16115 Eigenvalues --- 0.16481 0.17837 0.19746 0.21349 0.22042 Eigenvalues --- 0.22445 0.22981 0.23543 0.23635 0.23824 Eigenvalues --- 0.23947 0.24018 0.24463 0.24904 0.24991 Eigenvalues --- 0.25020 0.25051 0.25435 0.25846 0.26357 Eigenvalues --- 0.27607 0.28474 0.31720 0.32574 0.34251 Eigenvalues --- 0.34537 0.34556 0.34953 0.35166 0.35317 Eigenvalues --- 0.35360 0.35392 0.35447 0.35525 0.35720 Eigenvalues --- 0.35826 0.35870 0.36438 0.36954 0.39286 Eigenvalues --- 0.40191 0.41009 0.41472 0.41845 0.42365 Eigenvalues --- 0.43217 0.44456 0.44570 0.45410 0.46257 Eigenvalues --- 0.46525 0.46621 0.46797 0.47774 0.48990 Eigenvalues --- 0.49554 0.50859 0.51491 0.52082 0.53752 Eigenvalues --- 0.53942 0.54790 0.55490 0.56704 0.58706 Eigenvalues --- 0.61509 0.68931 1.26715 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-6.58749821D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.26357 -0.22036 -0.04321 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00030116 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 3.35173 -0.00001 0.00001 -0.00000 0.00001 3.35174 R2 3.19147 -0.00001 -0.00001 -0.00002 -0.00002 3.19145 R3 2.54393 0.00001 -0.00000 0.00000 0.00000 2.54393 R4 2.58847 -0.00001 0.00001 -0.00001 0.00001 2.58848 R5 1.82714 0.00000 -0.00001 -0.00000 -0.00001 1.82714 R6 2.66264 -0.00000 0.00002 0.00002 0.00004 2.66268 R7 2.56905 0.00000 0.00000 0.00000 0.00001 2.56906 R8 2.49478 0.00001 -0.00000 0.00001 0.00000 2.49479 R9 2.55549 0.00000 0.00000 0.00000 0.00000 2.55549 R10 2.49586 -0.00000 -0.00000 -0.00000 -0.00000 2.49586 R11 2.54660 -0.00001 0.00000 -0.00001 -0.00000 2.54659 R12 2.72386 0.00001 -0.00000 0.00001 0.00001 2.72387 R13 2.53407 0.00000 -0.00000 0.00000 -0.00000 2.53406 R14 2.53331 0.00000 0.00000 0.00000 0.00000 2.53331 R15 2.19714 -0.00000 0.00000 0.00000 0.00000 2.19714 R16 2.04409 0.00000 -0.00000 0.00000 0.00000 2.04409 R17 2.04139 0.00000 -0.00000 0.00000 -0.00000 2.04139 R18 2.92767 0.00001 0.00000 0.00002 0.00002 2.92769 R19 2.05592 0.00000 -0.00000 0.00000 0.00000 2.05593 R20 2.06522 0.00000 -0.00000 0.00000 -0.00000 2.06521 R21 2.96145 -0.00001 -0.00002 -0.00005 -0.00007 2.96138 R22 2.79193 -0.00001 0.00001 -0.00001 0.00000 2.79193 R23 2.64312 0.00000 -0.00000 -0.00000 -0.00001 2.64311 R24 2.63809 -0.00000 0.00000 0.00001 0.00001 2.63810 R25 2.62212 0.00000 0.00000 0.00000 0.00000 2.62213 R26 2.04745 0.00000 -0.00000 0.00000 -0.00000 2.04745 R27 2.64091 -0.00001 0.00000 -0.00001 -0.00001 2.64090 R28 2.60852 -0.00000 0.00001 0.00000 0.00001 2.60853 R29 2.05886 0.00000 -0.00000 0.00000 0.00000 2.05886 R30 2.58381 0.00000 -0.00001 -0.00000 -0.00001 2.58380 R31 2.61472 -0.00000 -0.00000 -0.00001 -0.00001 2.61471 R32 2.05048 0.00000 -0.00000 0.00000 0.00000 2.05048 R33 2.64922 0.00001 0.00000 0.00001 0.00001 2.64924 R34 2.04379 0.00000 -0.00000 0.00000 0.00000 2.04379 R35 2.78100 -0.00001 0.00000 -0.00001 -0.00001 2.78099 R36 2.64898 -0.00000 -0.00000 -0.00000 -0.00000 2.64898 R37 2.65012 -0.00001 0.00000 -0.00001 -0.00000 2.65012 R38 2.61926 0.00001 0.00000 0.00001 0.00001 2.61927 R39 2.04967 0.00000 -0.00000 0.00000 -0.00000 2.04966 R40 2.64885 -0.00001 0.00000 -0.00000 -0.00000 2.64885 R41 2.04928 0.00000 -0.00000 -0.00000 -0.00000 2.04928 R42 2.64987 -0.00000 0.00000 -0.00000 0.00000 2.64987 R43 2.70225 0.00001 -0.00000 0.00000 0.00000 2.70225 R44 2.61787 0.00001 -0.00000 0.00000 0.00000 2.61787 R45 2.04958 -0.00000 -0.00000 -0.00000 -0.00000 2.04958 R46 2.04873 0.00000 -0.00000 0.00000 0.00000 2.04873 A1 1.55407 0.00000 -0.00000 -0.00000 -0.00000 1.55407 A2 1.90401 -0.00000 -0.00000 -0.00001 -0.00002 1.90399 A3 1.78736 0.00000 -0.00000 -0.00000 -0.00000 1.78736 A4 1.78522 0.00000 0.00000 0.00000 0.00001 1.78522 A5 1.91534 -0.00000 -0.00000 -0.00000 -0.00001 1.91533 A6 2.11168 0.00000 -0.00000 0.00000 0.00000 2.11168 A7 2.25564 -0.00000 0.00001 -0.00000 0.00000 2.25564 A8 1.95879 -0.00000 0.00001 -0.00000 0.00000 1.95879 A9 2.01111 -0.00000 -0.00000 -0.00000 -0.00000 2.01111 A10 2.15110 0.00000 0.00000 -0.00001 -0.00001 2.15109 A11 2.12095 0.00000 0.00000 0.00001 0.00001 2.12096 A12 1.92573 -0.00000 0.00000 0.00000 0.00001 1.92574 A13 2.21570 0.00000 0.00001 0.00001 0.00001 2.21571 A14 2.14175 -0.00000 -0.00001 -0.00001 -0.00002 2.14173 A15 1.96062 0.00000 0.00000 0.00000 0.00000 1.96063 A16 1.87783 -0.00000 -0.00000 -0.00001 -0.00002 1.87781 A17 1.90825 -0.00000 0.00001 0.00000 0.00001 1.90826 A18 1.92051 0.00000 0.00000 0.00001 0.00001 1.92052 A19 1.88326 0.00000 -0.00000 0.00001 0.00000 1.88326 A20 1.91325 -0.00000 -0.00000 -0.00001 -0.00001 1.91324 A21 1.83658 0.00000 -0.00001 -0.00001 -0.00002 1.83656 A22 1.95189 0.00000 -0.00000 0.00001 0.00001 1.95190 A23 1.95719 -0.00000 -0.00000 -0.00005 -0.00005 1.95714 A24 1.93250 -0.00000 0.00001 -0.00001 0.00000 1.93250 A25 1.94000 -0.00000 -0.00001 -0.00003 -0.00004 1.93996 A26 1.84784 0.00001 0.00002 0.00008 0.00010 1.84794 A27 2.09258 0.00001 0.00001 0.00002 0.00002 2.09260 A28 2.12556 -0.00000 -0.00000 -0.00000 -0.00000 2.12556 A29 2.06366 -0.00000 -0.00001 -0.00001 -0.00002 2.06364 A30 2.07794 0.00000 0.00000 0.00001 0.00002 2.07795 A31 2.13511 -0.00000 -0.00002 -0.00001 -0.00003 2.13508 A32 2.06842 -0.00000 0.00002 -0.00000 0.00001 2.06843 A33 2.06562 -0.00000 0.00000 -0.00000 -0.00000 2.06562 A34 2.09007 0.00000 0.00000 0.00001 0.00001 2.09008 A35 2.12604 0.00000 -0.00000 -0.00000 -0.00000 2.12603 A36 2.06474 -0.00000 0.00000 -0.00001 -0.00000 2.06473 A37 2.06919 0.00000 -0.00001 0.00000 -0.00001 2.06918 A38 2.14752 0.00000 0.00000 0.00001 0.00001 2.14753 A39 2.09936 0.00000 -0.00001 0.00001 -0.00000 2.09936 A40 2.05637 -0.00000 -0.00001 -0.00000 -0.00001 2.05636 A41 2.09588 0.00000 -0.00000 0.00000 0.00000 2.09588 A42 2.13019 -0.00000 0.00001 -0.00000 0.00001 2.13020 A43 2.23130 -0.00000 0.00000 -0.00002 -0.00001 2.23129 A44 2.04200 0.00000 -0.00001 0.00002 0.00001 2.04201 A45 2.00985 -0.00000 0.00000 0.00000 0.00000 2.00985 A46 1.96598 0.00000 -0.00000 0.00000 -0.00000 1.96598 A47 2.19052 -0.00000 -0.00000 -0.00001 -0.00001 2.19051 A48 2.12545 0.00000 0.00000 0.00001 0.00002 2.12547 A49 1.94826 0.00000 0.00000 0.00001 0.00001 1.94828 A50 2.09915 -0.00000 -0.00001 -0.00001 -0.00001 2.09913 A51 2.23575 0.00000 0.00000 -0.00000 -0.00000 2.23575 A52 1.99763 -0.00000 -0.00000 -0.00001 -0.00001 1.99762 A53 2.09659 -0.00000 -0.00000 0.00000 0.00000 2.09659 A54 2.18892 0.00000 0.00000 0.00001 0.00001 2.18893 A55 2.12328 -0.00000 0.00000 -0.00000 -0.00000 2.12328 A56 2.08081 0.00000 -0.00000 0.00000 -0.00000 2.08080 A57 2.07910 0.00000 -0.00000 0.00000 0.00000 2.07910 A58 2.10587 -0.00000 0.00000 -0.00000 -0.00000 2.10587 A59 2.10805 -0.00000 0.00001 0.00000 0.00001 2.10805 A60 2.06926 0.00000 -0.00001 0.00000 -0.00000 2.06925 A61 2.08989 0.00000 -0.00000 -0.00000 -0.00000 2.08989 A62 2.09968 0.00000 -0.00000 -0.00000 -0.00000 2.09968 A63 2.09362 -0.00000 0.00000 0.00000 0.00000 2.09362 A64 2.09562 -0.00000 0.00000 0.00000 0.00000 2.09563 A65 2.09271 0.00000 -0.00000 -0.00000 -0.00000 2.09271 A66 2.09485 0.00000 0.00000 -0.00000 -0.00000 2.09485 A67 2.08939 0.00000 -0.00000 -0.00000 -0.00000 2.08938 A68 2.09326 -0.00000 0.00000 0.00000 0.00000 2.09326 A69 2.10054 0.00000 -0.00000 0.00000 0.00000 2.10054 A70 2.10651 0.00000 0.00000 0.00000 0.00000 2.10651 A71 2.07809 0.00000 -0.00000 0.00000 0.00000 2.07809 A72 2.09859 -0.00000 -0.00000 -0.00000 -0.00000 2.09858 A73 3.14116 0.00000 -0.00000 0.00000 0.00000 3.14116 A74 3.14136 0.00000 -0.00000 0.00003 0.00002 3.14138 D1 -0.00589 -0.00001 0.00003 -0.00020 -0.00017 -0.00606 D2 3.08277 -0.00000 0.00002 -0.00009 -0.00007 3.08270 D3 0.00021 0.00001 -0.00003 0.00020 0.00017 0.00038 D4 3.13422 0.00000 0.00002 0.00006 0.00008 3.13430 D5 -2.88644 -0.00000 -0.00010 -0.00007 -0.00017 -2.88661 D6 -0.78723 -0.00000 -0.00010 -0.00008 -0.00018 -0.78741 D7 1.28550 0.00000 -0.00008 -0.00000 -0.00008 1.28541 D8 0.00246 0.00000 -0.00001 -0.00000 -0.00001 0.00245 D9 3.13679 0.00000 -0.00000 0.00001 0.00001 3.13680 D10 -0.00469 -0.00000 0.00001 -0.00003 -0.00001 -0.00471 D11 3.13787 -0.00000 0.00000 0.00001 0.00001 3.13788 D12 -0.00367 -0.00000 0.00001 -0.00004 -0.00003 -0.00370 D13 -3.11328 -0.00000 -0.00001 -0.00002 -0.00002 -3.11330 D14 0.00073 0.00000 -0.00000 0.00003 0.00003 0.00075 D15 -3.13374 0.00000 -0.00001 0.00001 0.00001 -3.13373 D16 0.00556 0.00000 -0.00002 0.00005 0.00003 0.00559 D17 -3.13696 0.00000 -0.00001 0.00002 0.00001 -3.13695 D18 3.11175 0.00000 0.00000 0.00002 0.00002 3.11177 D19 -0.03076 -0.00000 0.00001 -0.00002 -0.00000 -0.03076 D20 1.78392 -0.00000 0.00003 0.00001 0.00004 1.78396 D21 -0.33240 -0.00000 0.00003 0.00001 0.00004 -0.33236 D22 -2.40907 0.00000 0.00003 0.00002 0.00005 -2.40902 D23 -1.31881 0.00000 0.00001 0.00004 0.00005 -1.31876 D24 2.84806 -0.00000 0.00001 0.00004 0.00005 2.84811 D25 0.77139 0.00000 0.00001 0.00006 0.00006 0.77145 D26 0.01014 0.00000 -0.00002 0.00015 0.00012 0.01026 D27 -3.08076 -0.00000 -0.00001 0.00004 0.00003 -3.08073 D28 -0.01017 0.00000 -0.00000 0.00001 0.00001 -0.01016 D29 3.14145 -0.00000 -0.00000 -0.00005 -0.00005 3.14139 D30 1.13865 0.00000 -0.00001 0.00006 0.00005 1.13870 D31 -0.97331 0.00000 -0.00000 0.00005 0.00005 -0.97326 D32 -3.02206 -0.00000 -0.00003 -0.00002 -0.00005 -3.02211 D33 -3.05286 0.00000 -0.00001 0.00005 0.00003 -3.05283 D34 1.11836 0.00000 -0.00000 0.00004 0.00004 1.11840 D35 -0.93038 -0.00000 -0.00003 -0.00003 -0.00006 -0.93045 D36 -0.96602 0.00000 -0.00002 0.00005 0.00003 -0.96599 D37 -3.07798 0.00000 -0.00001 0.00004 0.00003 -3.07795 D38 1.15645 -0.00000 -0.00003 -0.00003 -0.00007 1.15639 D39 -0.04618 -0.00000 0.00002 -0.00007 -0.00005 -0.04623 D40 -3.13035 -0.00000 0.00002 -0.00008 -0.00006 -3.13042 D41 1.99602 0.00000 0.00000 -0.00008 -0.00007 1.99594 D42 -1.08815 -0.00000 0.00000 -0.00009 -0.00009 -1.08824 D43 -2.18268 -0.00000 0.00001 -0.00007 -0.00006 -2.18274 D44 1.01634 -0.00000 0.00001 -0.00008 -0.00007 1.01627 D45 0.10659 -0.00000 0.00013 0.00005 0.00017 0.10676 D46 -3.02605 -0.00000 0.00010 0.00002 0.00011 -3.02593 D47 -1.94388 -0.00000 0.00015 0.00011 0.00026 -1.94362 D48 1.20667 -0.00000 0.00012 0.00008 0.00020 1.20687 D49 2.23970 0.00000 0.00013 0.00009 0.00022 2.23992 D50 -0.89294 0.00000 0.00010 0.00006 0.00016 -0.89278 D51 -3.10884 -0.00000 0.00000 -0.00003 -0.00003 -3.10887 D52 -0.03122 0.00000 0.00003 0.00003 0.00005 -0.03117 D53 -0.02265 -0.00000 0.00000 -0.00002 -0.00002 -0.02267 D54 3.05497 0.00000 0.00003 0.00004 0.00007 3.05503 D55 0.05864 0.00000 -0.00002 0.00001 -0.00001 0.05863 D56 -3.12464 0.00000 -0.00001 0.00006 0.00005 -3.12459 D57 -3.02644 -0.00000 -0.00002 -0.00000 -0.00002 -3.02646 D58 0.07346 0.00000 -0.00001 0.00005 0.00004 0.07349 D59 3.14099 -0.00000 0.00001 -0.00001 0.00000 3.14099 D60 -0.05877 -0.00000 0.00000 -0.00001 -0.00000 -0.05878 D61 0.06091 -0.00000 -0.00002 -0.00006 -0.00008 0.06083 D62 -3.13885 -0.00000 -0.00002 -0.00006 -0.00008 -3.13894 D63 -3.11011 0.00000 -0.00001 0.00001 0.00000 -3.11011 D64 0.09295 0.00000 -0.00002 0.00001 -0.00001 0.09293 D65 0.09045 -0.00000 -0.00000 0.00001 0.00001 0.09045 D66 -2.98968 0.00000 -0.00002 0.00001 -0.00001 -2.98969 D67 -0.03958 0.00000 -0.00000 0.00002 0.00002 -0.03956 D68 3.03761 0.00000 0.00001 0.00002 0.00003 3.03764 D69 3.05699 -0.00000 0.00002 0.00000 0.00003 3.05701 D70 -0.04199 -0.00000 0.00001 -0.00005 -0.00004 -0.04202 D71 0.07988 -0.00001 -0.00001 -0.00021 -0.00022 0.07965 D72 -3.11920 -0.00000 -0.00003 -0.00009 -0.00012 -3.11931 D73 -3.07053 -0.00001 0.00002 -0.00018 -0.00016 -3.07069 D74 0.01358 -0.00000 0.00000 -0.00006 -0.00006 0.01353 D75 0.00558 -0.00000 0.00003 -0.00016 -0.00014 0.00544 D76 3.13653 -0.00000 0.00003 -0.00010 -0.00007 3.13645 D77 -3.12769 -0.00000 -0.00003 -0.00001 -0.00004 -3.12773 D78 0.00326 0.00000 -0.00003 0.00005 0.00002 0.00328 D79 -3.07964 0.00000 -0.00031 0.00007 -0.00024 -3.07988 D80 0.06196 0.00000 -0.00031 0.00006 -0.00024 0.06172 D81 0.07315 -0.00000 -0.00032 0.00001 -0.00031 0.07284 D82 -3.06844 -0.00000 -0.00031 0.00000 -0.00031 -3.06875 D83 -3.13894 -0.00000 -0.00001 -0.00000 -0.00001 -3.13895 D84 0.00809 -0.00000 -0.00003 -0.00000 -0.00003 0.00805 D85 0.00264 0.00000 -0.00001 0.00000 -0.00001 0.00263 D86 -3.13351 -0.00000 -0.00004 0.00000 -0.00003 -3.13355 D87 3.13922 0.00000 0.00001 0.00001 0.00001 3.13923 D88 -0.00123 0.00000 0.00000 0.00001 0.00001 -0.00122 D89 -0.00236 -0.00000 0.00001 -0.00000 0.00001 -0.00236 D90 3.14037 0.00000 0.00001 -0.00000 0.00001 3.14038 D91 -0.00097 0.00000 0.00000 -0.00000 0.00000 -0.00097 D92 -3.14075 -0.00000 -0.00000 -0.00000 -0.00000 -3.14075 D93 3.13530 0.00000 0.00003 -0.00000 0.00002 3.13533 D94 -0.00447 0.00000 0.00002 -0.00000 0.00002 -0.00445 D95 -0.00100 -0.00000 0.00000 -0.00000 0.00000 -0.00100 D96 3.14129 -0.00000 0.00000 0.00000 0.00000 3.14130 D97 3.13877 -0.00000 0.00001 -0.00000 0.00001 3.13878 D98 -0.00211 -0.00000 0.00001 -0.00000 0.00001 -0.00210 D99 0.00128 0.00000 -0.00000 0.00000 -0.00000 0.00128 D100 -3.14101 0.00000 -0.00000 0.00000 -0.00000 -3.14101 D101 -3.14102 0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D102 -0.00012 0.00000 0.00000 -0.00000 0.00000 -0.00012 D103 0.00042 -0.00000 -0.00000 -0.00000 -0.00000 0.00042 D104 3.14086 -0.00000 -0.00000 -0.00000 -0.00000 3.14086 D105 -3.14047 0.00000 -0.00001 0.00000 -0.00001 -3.14048 D106 -0.00003 -0.00000 -0.00000 -0.00000 -0.00001 -0.00004 Item Value Threshold Converged? Maximum Force 0.000014 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001191 0.000006 NO RMS Displacement 0.000301 0.000004 NO Predicted change in Energy=-6.540284D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189392 5.348764 7.722792 2 9 0 -0.346181 7.423542 1.453362 3 9 0 2.948851 10.165631 4.809817 4 8 0 2.718872 5.927381 5.037913 5 1 0 1.771146 5.741388 4.992336 6 7 0 5.181544 6.079529 1.631304 7 7 0 4.919001 8.144036 2.521291 8 7 0 4.750396 7.192517 3.467295 9 7 0 1.878930 7.720689 8.748924 10 7 0 -0.096251 9.158481 15.950645 11 6 0 5.175092 7.425877 1.442846 12 6 0 4.906321 5.971874 2.917985 13 6 0 4.412134 7.545726 4.823202 14 6 0 2.911136 7.319959 5.133452 15 6 0 2.010982 8.103666 4.117921 16 6 0 1.194403 7.402428 3.224748 17 6 0 0.434133 8.112795 2.306750 18 6 0 0.408810 9.510025 2.295415 19 6 0 1.248708 10.186794 3.156799 20 6 0 2.045756 9.496299 4.027089 21 6 0 2.559059 7.840099 6.470722 22 6 0 2.200859 7.117799 7.595198 23 6 0 1.755659 5.497141 9.348228 24 6 0 1.636504 6.840610 9.730667 25 6 0 1.267140 7.315469 11.073723 26 6 0 1.078026 6.427491 12.141764 27 6 0 0.727238 6.897179 13.397747 28 6 0 0.560689 8.273609 13.603892 29 6 0 0.749713 9.170891 12.543016 30 6 0 1.099888 8.690680 11.291664 31 6 0 0.198465 8.761930 14.898168 32 1 0 5.370551 7.891779 0.486405 33 1 0 4.811603 5.058916 3.487624 34 1 0 1.176447 6.319891 3.183674 35 1 0 -0.311925 10.012630 1.651257 36 1 0 2.571364 8.917473 6.599129 37 1 0 1.599002 4.614607 9.953451 38 1 0 1.207644 5.359325 12.005184 39 1 0 0.583140 6.205142 14.220132 40 1 0 0.620799 10.235522 12.705114 41 1 0 1.247494 9.376699 10.465257 42 1 0 4.668293 8.593722 4.963637 43 1 0 4.994176 6.929996 5.513460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.073867 0.000000 3 F 5.680176 5.444454 0.000000 4 O 2.797092 4.947934 4.250609 0.000000 5 H 2.790067 4.453881 4.581946 0.966879 0.000000 6 N 6.825923 5.691554 5.637738 4.206292 4.800177 7 N 6.505377 5.420491 3.633963 4.010924 4.667738 8 N 5.297869 5.484925 3.726571 2.862604 3.647939 9 N 2.602952 7.633128 4.758050 4.206312 4.247494 10 N 9.350704 14.602865 11.593319 11.724020 11.629627 11 C 7.257171 5.521284 4.878411 4.604673 5.198388 12 C 5.554830 5.642804 4.999831 3.046474 3.766348 13 C 4.263196 5.832008 3.000879 2.352079 3.202976 14 C 3.333347 4.915680 2.864264 1.409030 1.952275 15 C 4.540530 3.621969 2.368547 2.466518 2.530312 16 C 5.043802 2.347691 3.636732 2.790580 2.493202 17 C 6.328847 1.346192 4.099180 4.177956 3.824074 18 C 7.067035 2.373283 3.633709 5.068828 4.830317 19 C 6.718609 3.616756 2.371372 4.882885 4.837745 20 C 5.557058 4.079430 1.369763 3.769883 3.886704 21 C 2.812665 5.812731 2.884206 2.395198 2.685335 22 C 1.773667 6.656053 4.196084 2.867950 2.975576 23 C 1.688841 8.393906 6.619341 4.437533 4.362762 24 C 2.561806 8.531391 6.082169 4.901780 4.866025 25 C 3.993396 9.755298 7.084356 6.361235 6.301985 26 C 4.682531 10.828778 8.439854 7.308022 7.215641 27 C 6.061403 12.004067 9.453618 8.648349 8.548482 28 C 6.767180 12.213943 9.306923 9.139941 9.057386 29 C 6.317902 11.279833 8.101116 8.409787 8.355692 30 C 5.009218 10.024417 6.899891 7.026118 6.987878 31 C 8.191429 13.522231 10.550348 10.564646 10.474851 32 H 8.303734 5.816810 5.452240 5.621965 6.154942 33 H 4.989655 6.027637 5.594334 2.745387 3.460391 34 H 4.751078 2.555469 4.536020 2.443633 1.989872 35 H 8.054301 2.596865 4.542309 6.111009 5.809088 36 H 3.760878 6.101050 2.214054 3.376359 3.648239 37 H 2.421443 9.161079 7.687193 5.209606 5.090376 38 H 4.393497 10.863531 8.826420 7.151878 7.045817 39 H 6.747507 12.858404 10.480272 9.431418 9.315505 40 H 7.152931 11.638050 8.231673 9.041458 9.000416 41 H 4.963118 9.357824 5.958274 6.596878 6.591097 42 H 4.928248 6.231878 2.334746 3.303805 4.065722 43 H 3.904901 6.726618 3.892017 2.531479 3.474519 6 7 8 9 10 6 N 0.000000 7 N 2.263448 0.000000 8 N 2.189862 1.352309 0.000000 9 N 8.016308 6.942959 6.034889 0.000000 10 N 15.568513 14.371131 13.534734 7.604825 0.000000 11 C 1.359489 1.320750 2.081639 8.020622 15.532714 12 C 1.320185 2.208125 1.347599 6.798772 14.318883 13 C 3.595822 2.431807 1.441409 4.675364 12.113897 14 C 4.354132 3.396176 2.484995 3.781226 11.377003 15 C 4.509198 3.317746 2.959374 4.648688 12.065091 16 C 4.492930 3.862313 3.570431 5.575517 12.911157 17 C 5.208484 4.490105 4.563321 6.613833 13.694182 18 C 5.915094 4.717920 5.059003 6.856439 13.669088 19 C 5.887611 4.248268 4.617783 6.144162 12.905380 20 C 5.219892 3.514481 3.596645 5.047410 12.119138 21 C 5.779014 4.610825 3.773843 2.380554 9.932660 22 C 6.747631 5.846879 4.852350 1.340969 8.902504 23 C 8.463261 7.976206 6.813819 2.306193 7.773473 24 C 8.873908 8.028002 7.003570 1.340570 6.860254 25 C 10.296086 9.336311 8.366955 2.437864 5.388868 26 C 11.288477 10.500149 9.450819 3.718222 4.831646 27 C 12.607878 11.722749 10.718531 4.859642 3.508405 28 C 13.019568 11.909480 11.021478 5.061046 2.592647 29 C 12.176334 10.902861 10.113760 4.215845 3.511089 30 C 10.807432 9.581435 8.763073 2.830780 4.832772 31 C 14.423455 13.260933 12.403547 6.459206 1.162677 32 H 2.151922 2.099593 3.123982 8.971617 16.450932 33 H 2.150449 3.234703 2.134576 6.585354 14.007868 34 H 4.302142 4.215800 3.689855 5.781672 13.140506 35 H 6.756322 5.622383 6.072736 7.773656 14.326499 36 H 6.288581 4.768477 4.187127 2.556047 9.727543 37 H 9.178166 8.872219 7.658141 3.343201 7.712782 38 H 11.132294 10.558078 9.423759 4.077976 5.630310 39 H 13.402973 12.626238 11.574300 5.823235 3.489765 40 H 12.676827 11.249849 10.566492 4.853732 3.493945 41 H 10.216986 8.837761 8.124804 2.467160 5.651792 42 H 4.205834 2.496022 2.051622 4.782377 11.988919 43 H 3.978635 3.229957 2.077291 4.560502 11.824272 11 12 13 14 15 11 C 0.000000 12 C 2.088636 0.000000 13 C 3.467460 2.520135 0.000000 14 C 4.330969 3.272062 1.549265 0.000000 15 C 4.198455 3.790432 2.564030 1.567093 0.000000 16 C 4.361377 3.989852 3.595745 2.568487 1.398675 17 C 4.867739 4.995759 4.741158 3.841143 2.401431 18 C 5.271432 5.756189 5.125893 4.371782 2.804697 19 C 5.096743 5.585760 4.445155 3.858701 2.417486 20 C 4.556063 4.672741 3.168324 2.590247 1.396025 21 C 5.682847 4.649929 2.496971 1.477428 2.430130 22 C 6.840498 5.523494 3.571669 2.570127 3.619315 23 C 8.826529 7.176355 5.632887 4.735201 5.849382 24 C 9.030621 7.606513 5.681947 4.794668 5.765281 25 C 10.394137 9.031331 7.000930 6.163567 7.039726 26 C 11.499982 9.997076 8.119611 7.298851 8.249971 27 C 12.766464 11.320174 9.355314 8.558430 9.445570 28 C 13.034661 11.763124 9.615818 8.842080 9.597701 29 C 12.076541 10.961401 8.697702 7.937212 8.585569 30 C 10.733417 9.591628 7.356826 6.563769 7.255154 31 C 14.408246 13.170919 10.988135 10.236578 10.951359 32 H 1.081688 3.132751 4.454899 5.288738 4.951718 33 H 3.148927 1.080255 2.850889 3.381248 4.184645 34 H 4.499206 3.755485 3.828889 2.794802 2.179707 35 H 6.069768 6.720298 6.201902 5.455666 3.889019 36 H 5.965863 5.261121 2.902420 2.194471 2.670712 37 H 9.649977 7.891661 6.544052 5.680934 6.811510 38 H 11.470583 9.830188 8.162718 7.346201 8.389617 39 H 13.632141 12.103009 10.235265 9.446170 10.377754 40 H 12.468937 11.503577 9.150616 8.430671 8.956411 41 H 10.031732 9.052135 6.723109 5.951976 6.518604 42 H 3.743886 3.333982 1.087950 2.176904 2.831377 43 H 4.104696 2.768069 1.092864 2.153028 3.496352 16 17 18 19 20 16 C 0.000000 17 C 1.387570 0.000000 18 C 2.433676 1.397505 0.000000 19 C 2.785724 2.384866 1.380372 0.000000 20 C 2.398509 2.733308 2.382955 1.367287 0.000000 21 C 3.548266 4.682770 4.984517 4.266859 2.996301 22 C 4.493863 5.663834 6.084561 5.479481 4.291005 23 C 6.437557 7.626958 8.225534 7.783549 6.662728 24 C 6.545080 7.627496 7.994747 7.386682 6.304837 25 C 7.849794 8.842480 9.089087 8.421552 7.417366 26 C 8.970910 9.999117 10.339268 9.741206 8.729378 27 C 10.196247 11.161266 11.410089 10.768961 9.813417 28 C 10.434902 11.298995 11.376881 10.643091 9.768088 29 C 9.495016 10.295645 10.258877 9.454212 8.620129 30 C 8.169680 9.028059 9.059879 8.272638 7.370057 31 C 11.794443 12.610342 12.626689 11.874048 11.051341 32 H 5.017788 5.265997 5.523596 5.421041 5.115192 33 H 4.318019 5.466523 6.373250 6.252903 5.256548 34 H 1.083465 2.129444 3.399298 3.867672 3.399502 35 H 3.399713 2.143746 1.089500 2.175446 3.386714 36 H 3.946876 4.862075 4.852805 3.900030 2.688251 37 H 7.294593 8.489185 9.166634 8.795820 7.691051 38 H 9.015016 10.111357 10.589903 10.079686 9.025906 39 H 11.077256 12.066068 12.375440 11.776836 10.810600 40 H 9.911245 10.614461 10.437103 9.569063 8.825252 41 H 7.505034 8.295797 8.213859 7.353218 6.488570 42 H 4.063352 5.021797 5.109033 4.182835 2.927366 43 H 4.460904 5.698770 6.167491 5.494462 4.181912 21 22 23 24 25 21 C 0.000000 22 C 1.383644 0.000000 23 C 3.796702 2.428549 0.000000 24 C 3.532326 2.226108 1.401915 0.000000 25 C 4.809564 3.607082 2.553879 1.471638 0.000000 26 C 6.029066 4.733766 3.021354 2.509174 1.401778 27 C 7.226918 5.990810 4.406400 3.778551 2.422303 28 C 7.420480 6.334860 5.219904 4.267638 2.796222 29 C 6.474372 5.549947 4.971422 3.758446 2.422632 30 C 5.108243 4.165327 3.795480 2.479400 1.402382 31 C 8.800229 7.748943 6.624615 5.697587 4.226192 32 H 6.612050 7.821824 9.865782 10.025190 11.369319 33 H 4.659164 5.284615 6.624011 7.227121 8.672033 34 H 3.876511 4.598655 6.246129 6.583762 7.953130 35 H 6.015787 7.072805 9.160126 8.895783 9.927286 36 H 1.085068 2.090037 4.463361 3.872189 4.928429 37 H 4.843027 3.491355 1.081528 2.237439 2.942754 38 H 6.213761 4.850431 2.716381 2.748009 2.167408 39 H 8.162763 6.880385 5.060782 4.654964 3.405961 40 H 6.954318 6.190963 5.916827 4.626491 3.406744 41 H 4.476343 3.774754 4.069023 2.668838 2.149253 42 H 2.699651 3.897652 6.107118 5.915211 7.108792 43 H 2.770276 3.488771 5.219819 5.391362 6.704917 26 27 28 29 30 26 C 0.000000 27 C 1.386057 0.000000 28 C 2.411142 1.401711 0.000000 29 C 2.791960 2.429164 1.402249 0.000000 30 C 2.417679 2.791254 2.410618 1.385318 0.000000 31 C 3.717660 2.451155 1.429971 2.453134 3.718133 32 H 12.506691 13.756902 13.976731 12.974981 11.646048 33 H 9.524009 10.875284 11.434308 10.742784 9.373878 34 H 8.959277 10.240232 10.619657 9.793242 8.447840 35 H 11.173000 12.196964 12.109960 10.975701 9.832508 36 H 6.257066 7.328274 7.316015 6.221931 4.923064 37 H 2.889062 4.222948 5.271822 5.309131 4.319063 38 H 1.084635 2.129559 3.386365 3.876468 3.408614 39 H 2.148014 1.084433 2.158428 3.411178 3.875674 40 H 3.876535 3.411101 2.158824 1.084590 2.148000 41 H 3.396649 3.875331 3.396989 2.146445 1.084140 42 H 8.313127 9.462790 9.572297 8.551922 7.265455 43 H 7.715125 8.964922 9.322885 8.511858 7.187011 31 32 33 34 35 31 C 0.000000 32 H 15.336445 0.000000 33 H 12.852777 4.164715 0.000000 34 H 12.006223 5.228442 3.859637 0.000000 35 H 13.315608 6.176198 7.359488 4.266131 0.000000 36 H 8.633012 6.800948 5.439540 4.512046 5.830452 37 H 6.603940 10.704644 7.233611 6.994028 10.085471 38 H 4.578813 12.507013 9.253518 8.873708 11.452779 39 H 2.672989 14.641697 11.592259 11.052990 13.163386 40 H 2.675692 13.317287 11.371993 10.310128 11.095378 41 H 4.596641 10.898719 8.946144 7.897505 8.973450 42 H 10.895071 4.586011 3.833276 4.531177 6.147173 43 H 10.697083 5.132053 2.763745 4.513888 7.250790 36 37 38 39 40 36 H 0.000000 37 H 5.541806 0.000000 38 H 6.614044 2.217515 0.000000 39 H 8.330033 4.665442 2.451817 0.000000 40 H 6.544082 6.334290 4.961008 4.305887 0.000000 41 H 4.112233 4.802398 4.302588 4.959761 2.479372 42 H 2.678948 7.081818 8.486507 10.395984 8.888655 43 H 3.316438 6.049938 7.677715 9.787175 9.042833 41 42 43 41 H 0.000000 42 H 6.525545 0.000000 43 H 6.674150 1.782270 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149522 0.0583473 0.0552125 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4251150179 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-76523.chk" B after Tr= 0.000010 -0.000010 -0.000028 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= 37234587. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1082. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 947 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3432. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 3035 2928. Error on total polarization charges = 0.00859 SCF Done: E(RAPF) = -1753.54146661 A.U. after 7 cycles NFock= 7 Conv=0.33D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000002650 0.000006522 0.000004958 2 9 -0.000002702 -0.000002798 -0.000004056 3 9 -0.000008643 -0.000008032 -0.000008495 4 8 0.000010170 0.000008616 0.000000306 5 1 -0.000008814 0.000000972 -0.000001804 6 7 0.000002909 0.000004349 -0.000006232 7 7 0.000000121 -0.000001194 -0.000001192 8 7 0.000005117 -0.000002179 -0.000006189 9 7 0.000002439 0.000001664 0.000005587 10 7 0.000003456 -0.000001015 -0.000003070 11 6 -0.000004398 0.000000353 -0.000002279 12 6 -0.000005889 0.000003753 0.000010683 13 6 -0.000003836 -0.000000712 0.000002497 14 6 -0.000017206 -0.000004159 0.000003518 15 6 0.000004902 -0.000003121 -0.000003054 16 6 0.000002965 0.000001144 0.000000839 17 6 -0.000001124 0.000012020 0.000006956 18 6 0.000000354 -0.000008273 -0.000002318 19 6 -0.000008947 -0.000005091 -0.000005049 20 6 0.000014474 0.000006344 0.000017516 21 6 0.000004852 -0.000002387 -0.000006462 22 6 -0.000000333 -0.000007601 -0.000002806 23 6 -0.000000974 -0.000002675 -0.000006152 24 6 -0.000000518 0.000003978 0.000007091 25 6 0.000001970 0.000003954 -0.000003215 26 6 0.000001502 0.000002390 -0.000002421 27 6 0.000001040 0.000006416 0.000000292 28 6 0.000003700 -0.000003640 -0.000005197 29 6 -0.000000122 -0.000002270 0.000005621 30 6 0.000002560 -0.000007855 -0.000004115 31 6 -0.000002238 0.000003289 0.000009326 32 1 -0.000000534 0.000000084 -0.000002765 33 1 -0.000000845 -0.000001990 0.000000246 34 1 -0.000002761 -0.000001583 -0.000001446 35 1 -0.000001873 0.000000737 0.000000482 36 1 -0.000001906 0.000001680 0.000001962 37 1 0.000000380 -0.000001718 0.000000852 38 1 0.000001677 -0.000002177 -0.000000832 39 1 0.000001518 -0.000000343 0.000001869 40 1 0.000000746 0.000000685 0.000000988 41 1 0.000000877 0.000001021 -0.000001123 42 1 -0.000000344 0.000002599 -0.000001378 43 1 0.000003628 -0.000001756 0.000000062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017516 RMS 0.000004841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013863 RMS 0.000002566 Search for a local minimum. Step number 20 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -7.84D-09 DEPred=-6.54D-09 R= 1.20D+00 Trust test= 1.20D+00 RLast= 9.73D-04 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00047 0.00286 0.00317 0.00747 0.01132 Eigenvalues --- 0.01206 0.01513 0.01530 0.01716 0.01785 Eigenvalues --- 0.01806 0.01861 0.02016 0.02050 0.02063 Eigenvalues --- 0.02064 0.02122 0.02127 0.02132 0.02169 Eigenvalues --- 0.02172 0.02183 0.02199 0.02206 0.02234 Eigenvalues --- 0.02293 0.02295 0.02422 0.02454 0.02473 Eigenvalues --- 0.02518 0.02679 0.03652 0.04265 0.04812 Eigenvalues --- 0.05520 0.06094 0.06432 0.06975 0.07507 Eigenvalues --- 0.08105 0.08357 0.09483 0.12513 0.13274 Eigenvalues --- 0.15709 0.15811 0.15922 0.15983 0.15996 Eigenvalues --- 0.16003 0.16004 0.16010 0.16108 0.16185 Eigenvalues --- 0.16475 0.17569 0.19157 0.21964 0.22082 Eigenvalues --- 0.22454 0.22992 0.23579 0.23635 0.23828 Eigenvalues --- 0.23964 0.24040 0.24513 0.24865 0.25003 Eigenvalues --- 0.25025 0.25053 0.25380 0.25842 0.26580 Eigenvalues --- 0.27434 0.28121 0.31762 0.32571 0.34202 Eigenvalues --- 0.34432 0.34659 0.34954 0.35166 0.35318 Eigenvalues --- 0.35360 0.35411 0.35447 0.35525 0.35708 Eigenvalues --- 0.35822 0.35872 0.36532 0.36771 0.39422 Eigenvalues --- 0.39930 0.41053 0.41611 0.42033 0.42362 Eigenvalues --- 0.43275 0.44513 0.44720 0.45398 0.46245 Eigenvalues --- 0.46506 0.46619 0.46725 0.48002 0.48969 Eigenvalues --- 0.49302 0.50858 0.51518 0.52081 0.52963 Eigenvalues --- 0.53779 0.54486 0.55404 0.56623 0.59754 Eigenvalues --- 0.62412 0.65339 1.26963 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-3.53495682D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.11811 -0.11811 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00023205 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 3.35174 -0.00001 0.00000 -0.00001 -0.00001 3.35174 R2 3.19145 -0.00000 -0.00000 -0.00001 -0.00001 3.19143 R3 2.54393 0.00001 0.00000 0.00001 0.00001 2.54394 R4 2.58848 -0.00001 0.00000 -0.00002 -0.00002 2.58846 R5 1.82714 0.00001 -0.00000 0.00000 0.00000 1.82714 R6 2.66268 -0.00001 0.00000 0.00000 0.00001 2.66269 R7 2.56906 -0.00000 0.00000 0.00000 0.00000 2.56906 R8 2.49479 0.00001 0.00000 0.00001 0.00001 2.49480 R9 2.55549 0.00000 0.00000 0.00000 0.00000 2.55550 R10 2.49586 0.00000 -0.00000 -0.00000 -0.00000 2.49585 R11 2.54659 -0.00001 -0.00000 -0.00001 -0.00001 2.54658 R12 2.72387 0.00000 0.00000 0.00001 0.00001 2.72388 R13 2.53406 0.00000 -0.00000 0.00001 0.00001 2.53407 R14 2.53331 -0.00000 0.00000 0.00000 0.00000 2.53331 R15 2.19714 -0.00000 0.00000 -0.00000 -0.00000 2.19714 R16 2.04409 0.00000 0.00000 0.00000 0.00000 2.04410 R17 2.04139 0.00000 -0.00000 0.00000 0.00000 2.04139 R18 2.92769 0.00000 0.00000 0.00002 0.00002 2.92770 R19 2.05593 0.00000 0.00000 0.00000 0.00000 2.05593 R20 2.06521 0.00000 -0.00000 0.00000 0.00000 2.06522 R21 2.96138 -0.00001 -0.00001 -0.00003 -0.00004 2.96133 R22 2.79193 -0.00000 0.00000 -0.00001 -0.00001 2.79193 R23 2.64311 0.00000 -0.00000 -0.00000 -0.00000 2.64311 R24 2.63810 -0.00000 0.00000 -0.00000 0.00000 2.63810 R25 2.62213 0.00000 0.00000 0.00000 0.00000 2.62213 R26 2.04745 0.00000 -0.00000 0.00000 0.00000 2.04745 R27 2.64090 -0.00001 -0.00000 -0.00001 -0.00002 2.64089 R28 2.60853 -0.00000 0.00000 -0.00000 0.00000 2.60853 R29 2.05886 0.00000 0.00000 0.00000 0.00000 2.05886 R30 2.58380 0.00001 -0.00000 0.00001 0.00000 2.58380 R31 2.61471 0.00000 -0.00000 -0.00000 -0.00000 2.61471 R32 2.05048 0.00000 0.00000 0.00000 0.00000 2.05049 R33 2.64924 0.00000 0.00000 0.00001 0.00001 2.64924 R34 2.04379 0.00000 0.00000 0.00000 0.00000 2.04379 R35 2.78099 -0.00001 -0.00000 -0.00001 -0.00001 2.78098 R36 2.64898 -0.00000 -0.00000 -0.00000 -0.00000 2.64897 R37 2.65012 -0.00001 -0.00000 -0.00001 -0.00001 2.65011 R38 2.61927 0.00000 0.00000 0.00001 0.00001 2.61927 R39 2.04966 0.00000 -0.00000 0.00000 0.00000 2.04967 R40 2.64885 -0.00000 -0.00000 -0.00001 -0.00001 2.64884 R41 2.04928 0.00000 -0.00000 0.00000 0.00000 2.04928 R42 2.64987 -0.00000 0.00000 -0.00000 -0.00000 2.64986 R43 2.70225 0.00001 0.00000 0.00001 0.00001 2.70226 R44 2.61787 0.00001 0.00000 0.00001 0.00001 2.61788 R45 2.04958 0.00000 -0.00000 -0.00000 -0.00000 2.04958 R46 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 A1 1.55407 0.00000 -0.00000 0.00001 0.00001 1.55407 A2 1.90399 -0.00000 -0.00000 -0.00002 -0.00002 1.90397 A3 1.78736 0.00000 -0.00000 0.00000 0.00000 1.78736 A4 1.78522 0.00000 0.00000 0.00001 0.00001 1.78523 A5 1.91533 0.00000 -0.00000 0.00000 -0.00000 1.91533 A6 2.11168 0.00000 0.00000 0.00001 0.00001 2.11168 A7 2.25564 -0.00000 0.00000 -0.00001 -0.00001 2.25563 A8 1.95879 0.00000 0.00000 0.00000 0.00000 1.95879 A9 2.01111 -0.00000 -0.00000 -0.00001 -0.00001 2.01110 A10 2.15109 0.00000 -0.00000 -0.00000 -0.00000 2.15109 A11 2.12096 0.00000 0.00000 0.00001 0.00001 2.12097 A12 1.92574 -0.00000 0.00000 -0.00000 -0.00000 1.92574 A13 2.21571 0.00000 0.00000 0.00001 0.00001 2.21572 A14 2.14173 0.00000 -0.00000 -0.00000 -0.00001 2.14173 A15 1.96063 0.00000 0.00000 0.00001 0.00001 1.96063 A16 1.87781 -0.00000 -0.00000 -0.00002 -0.00002 1.87779 A17 1.90826 -0.00000 0.00000 0.00000 0.00000 1.90826 A18 1.92052 -0.00000 0.00000 -0.00001 -0.00000 1.92052 A19 1.88326 0.00000 0.00000 0.00002 0.00002 1.88328 A20 1.91324 0.00000 -0.00000 -0.00000 -0.00001 1.91324 A21 1.83656 0.00000 -0.00000 0.00000 -0.00000 1.83656 A22 1.95190 -0.00000 0.00000 -0.00000 -0.00000 1.95190 A23 1.95714 0.00000 -0.00001 -0.00001 -0.00001 1.95713 A24 1.93250 -0.00000 0.00000 -0.00003 -0.00003 1.93247 A25 1.93996 -0.00000 -0.00000 -0.00004 -0.00005 1.93991 A26 1.84794 0.00000 0.00001 0.00008 0.00009 1.84803 A27 2.09260 0.00000 0.00000 0.00001 0.00001 2.09262 A28 2.12556 -0.00000 -0.00000 -0.00001 -0.00001 2.12555 A29 2.06364 0.00000 -0.00000 -0.00000 -0.00001 2.06363 A30 2.07795 0.00000 0.00000 0.00001 0.00001 2.07796 A31 2.13508 0.00000 -0.00000 -0.00000 -0.00000 2.13508 A32 2.06843 -0.00000 0.00000 -0.00001 -0.00001 2.06843 A33 2.06562 -0.00000 -0.00000 -0.00000 -0.00000 2.06562 A34 2.09008 -0.00000 0.00000 0.00000 0.00001 2.09008 A35 2.12603 0.00000 -0.00000 0.00000 -0.00000 2.12603 A36 2.06473 -0.00000 -0.00000 -0.00001 -0.00001 2.06472 A37 2.06918 0.00000 -0.00000 0.00001 0.00001 2.06919 A38 2.14753 -0.00000 0.00000 0.00000 0.00000 2.14753 A39 2.09936 0.00000 -0.00000 0.00002 0.00002 2.09938 A40 2.05636 0.00000 -0.00000 0.00000 -0.00000 2.05635 A41 2.09588 0.00000 0.00000 0.00001 0.00001 2.09589 A42 2.13020 -0.00001 0.00000 -0.00001 -0.00001 2.13018 A43 2.23129 0.00001 -0.00000 0.00001 0.00001 2.23129 A44 2.04201 -0.00000 0.00000 0.00001 0.00001 2.04202 A45 2.00985 -0.00000 0.00000 -0.00002 -0.00002 2.00984 A46 1.96598 -0.00000 -0.00000 -0.00000 -0.00000 1.96597 A47 2.19051 0.00000 -0.00000 0.00001 0.00001 2.19051 A48 2.12547 -0.00000 0.00000 -0.00000 -0.00000 2.12547 A49 1.94828 -0.00000 0.00000 0.00000 0.00000 1.94828 A50 2.09913 -0.00000 -0.00000 0.00000 -0.00000 2.09913 A51 2.23575 0.00000 -0.00000 -0.00000 -0.00000 2.23574 A52 1.99762 -0.00000 -0.00000 -0.00001 -0.00001 1.99761 A53 2.09659 -0.00000 0.00000 0.00000 0.00000 2.09659 A54 2.18893 0.00000 0.00000 0.00001 0.00001 2.18894 A55 2.12328 0.00000 -0.00000 -0.00000 -0.00000 2.12328 A56 2.08080 0.00000 -0.00000 0.00000 0.00000 2.08081 A57 2.07910 -0.00000 0.00000 0.00000 0.00000 2.07910 A58 2.10587 0.00000 -0.00000 -0.00000 -0.00000 2.10586 A59 2.10805 -0.00000 0.00000 -0.00000 -0.00000 2.10805 A60 2.06925 0.00000 -0.00000 0.00000 0.00000 2.06926 A61 2.08989 0.00000 -0.00000 0.00000 -0.00000 2.08989 A62 2.09968 0.00000 -0.00000 0.00000 0.00000 2.09968 A63 2.09362 -0.00000 0.00000 -0.00000 -0.00000 2.09362 A64 2.09563 -0.00000 0.00000 0.00000 0.00000 2.09563 A65 2.09271 0.00000 -0.00000 0.00000 0.00000 2.09271 A66 2.09485 0.00000 -0.00000 -0.00000 -0.00000 2.09485 A67 2.08938 0.00000 -0.00000 0.00000 -0.00000 2.08938 A68 2.09326 -0.00000 0.00000 -0.00000 -0.00000 2.09326 A69 2.10054 0.00000 0.00000 0.00000 0.00000 2.10054 A70 2.10651 -0.00000 0.00000 -0.00000 -0.00000 2.10651 A71 2.07809 0.00000 0.00000 0.00000 0.00000 2.07810 A72 2.09858 0.00000 -0.00000 -0.00000 -0.00000 2.09858 A73 3.14116 0.00000 0.00000 0.00000 0.00001 3.14116 A74 3.14138 0.00000 0.00000 0.00002 0.00002 3.14140 D1 -0.00606 0.00000 -0.00002 0.00008 0.00006 -0.00600 D2 3.08270 0.00000 -0.00001 0.00008 0.00007 3.08277 D3 0.00038 -0.00000 0.00002 -0.00008 -0.00006 0.00032 D4 3.13430 -0.00000 0.00001 -0.00005 -0.00004 3.13426 D5 -2.88661 0.00000 -0.00002 0.00002 0.00000 -2.88661 D6 -0.78741 -0.00000 -0.00002 -0.00001 -0.00003 -0.78745 D7 1.28541 0.00000 -0.00001 0.00008 0.00007 1.28548 D8 0.00245 0.00000 -0.00000 0.00003 0.00003 0.00248 D9 3.13680 -0.00000 0.00000 0.00001 0.00001 3.13681 D10 -0.00471 -0.00000 -0.00000 -0.00004 -0.00004 -0.00475 D11 3.13788 -0.00000 0.00000 -0.00001 -0.00001 3.13787 D12 -0.00370 0.00000 -0.00000 -0.00002 -0.00002 -0.00373 D13 -3.11330 0.00000 -0.00000 0.00001 0.00001 -3.11330 D14 0.00075 -0.00000 0.00000 -0.00001 -0.00000 0.00075 D15 -3.13373 0.00000 0.00000 0.00002 0.00002 -3.13372 D16 0.00559 0.00000 0.00000 0.00004 0.00004 0.00563 D17 -3.13695 0.00000 0.00000 0.00001 0.00001 -3.13694 D18 3.11177 0.00000 0.00000 0.00001 0.00001 3.11178 D19 -0.03076 -0.00000 -0.00000 -0.00002 -0.00003 -0.03079 D20 1.78396 -0.00000 0.00000 -0.00001 -0.00000 1.78395 D21 -0.33236 -0.00000 0.00000 0.00001 0.00001 -0.33235 D22 -2.40902 0.00000 0.00001 0.00002 0.00003 -2.40900 D23 -1.31876 -0.00000 0.00001 0.00003 0.00004 -1.31872 D24 2.84811 0.00000 0.00001 0.00004 0.00005 2.84816 D25 0.77145 0.00000 0.00001 0.00006 0.00007 0.77152 D26 0.01026 -0.00000 0.00001 -0.00005 -0.00004 0.01022 D27 -3.08073 -0.00000 0.00000 -0.00005 -0.00005 -3.08078 D28 -0.01016 0.00000 0.00000 -0.00001 -0.00001 -0.01017 D29 3.14139 0.00000 -0.00001 0.00001 0.00001 3.14140 D30 1.13870 -0.00000 0.00001 0.00007 0.00008 1.13878 D31 -0.97326 0.00000 0.00001 0.00009 0.00009 -0.97316 D32 -3.02211 0.00000 -0.00001 0.00004 0.00003 -3.02207 D33 -3.05283 -0.00000 0.00000 0.00005 0.00006 -3.05277 D34 1.11840 0.00000 0.00000 0.00007 0.00007 1.11847 D35 -0.93045 -0.00000 -0.00001 0.00002 0.00001 -0.93043 D36 -0.96599 -0.00000 0.00000 0.00005 0.00006 -0.96594 D37 -3.07795 0.00000 0.00000 0.00007 0.00007 -3.07787 D38 1.15639 0.00000 -0.00001 0.00002 0.00001 1.15640 D39 -0.04623 0.00000 -0.00001 -0.00009 -0.00009 -0.04633 D40 -3.13042 0.00000 -0.00001 -0.00010 -0.00010 -3.13052 D41 1.99594 0.00000 -0.00001 -0.00011 -0.00011 1.99583 D42 -1.08824 0.00000 -0.00001 -0.00011 -0.00012 -1.08836 D43 -2.18274 -0.00000 -0.00001 -0.00013 -0.00013 -2.18287 D44 1.01627 -0.00000 -0.00001 -0.00013 -0.00014 1.01612 D45 0.10676 0.00000 0.00002 0.00011 0.00013 0.10690 D46 -3.02593 0.00000 0.00001 0.00006 0.00008 -3.02586 D47 -1.94362 -0.00000 0.00003 0.00014 0.00017 -1.94344 D48 1.20687 -0.00000 0.00002 0.00009 0.00012 1.20699 D49 2.23992 0.00000 0.00003 0.00015 0.00018 2.24011 D50 -0.89278 0.00000 0.00002 0.00011 0.00012 -0.89265 D51 -3.10887 -0.00000 -0.00000 -0.00002 -0.00003 -3.10890 D52 -0.03117 -0.00000 0.00001 0.00002 0.00002 -0.03114 D53 -0.02267 -0.00000 -0.00000 -0.00001 -0.00002 -0.02269 D54 3.05503 -0.00000 0.00001 0.00002 0.00003 3.05507 D55 0.05863 0.00000 -0.00000 0.00007 0.00006 0.05870 D56 -3.12459 0.00000 0.00001 0.00003 0.00003 -3.12456 D57 -3.02646 0.00000 -0.00000 0.00006 0.00005 -3.02641 D58 0.07349 -0.00000 0.00000 0.00002 0.00002 0.07352 D59 3.14099 -0.00000 0.00000 -0.00002 -0.00002 3.14096 D60 -0.05878 0.00000 -0.00000 0.00002 0.00002 -0.05876 D61 0.06083 -0.00000 -0.00001 -0.00006 -0.00007 0.06076 D62 -3.13894 0.00000 -0.00001 -0.00002 -0.00003 -3.13897 D63 -3.11011 0.00000 0.00000 0.00002 0.00002 -3.11008 D64 0.09293 0.00000 -0.00000 0.00002 0.00002 0.09295 D65 0.09045 -0.00000 0.00000 -0.00002 -0.00002 0.09043 D66 -2.98969 -0.00000 -0.00000 -0.00002 -0.00002 -2.98971 D67 -0.03956 0.00000 0.00000 0.00002 0.00002 -0.03954 D68 3.03764 0.00000 0.00000 0.00002 0.00002 3.03767 D69 3.05701 -0.00000 0.00000 -0.00006 -0.00006 3.05695 D70 -0.04202 -0.00000 -0.00000 -0.00002 -0.00003 -0.04205 D71 0.07965 -0.00000 -0.00003 -0.00011 -0.00013 0.07952 D72 -3.11931 -0.00000 -0.00001 -0.00011 -0.00012 -3.11943 D73 -3.07069 -0.00000 -0.00002 -0.00006 -0.00008 -3.07077 D74 0.01353 -0.00000 -0.00001 -0.00006 -0.00007 0.01346 D75 0.00544 0.00000 -0.00002 0.00007 0.00005 0.00549 D76 3.13645 0.00000 -0.00001 0.00004 0.00004 3.13649 D77 -3.12773 0.00000 -0.00000 0.00003 0.00003 -3.12770 D78 0.00328 -0.00000 0.00000 0.00001 0.00001 0.00329 D79 -3.07988 -0.00000 -0.00003 0.00018 0.00015 -3.07974 D80 0.06172 -0.00000 -0.00003 0.00017 0.00014 0.06186 D81 0.07284 0.00000 -0.00004 0.00020 0.00017 0.07301 D82 -3.06875 0.00000 -0.00004 0.00020 0.00016 -3.06858 D83 -3.13895 0.00000 -0.00000 -0.00000 -0.00000 -3.13895 D84 0.00805 -0.00000 -0.00000 0.00001 0.00001 0.00806 D85 0.00263 -0.00000 -0.00000 0.00001 0.00000 0.00264 D86 -3.13355 -0.00000 -0.00000 0.00002 0.00002 -3.13353 D87 3.13923 -0.00000 0.00000 -0.00000 0.00000 3.13923 D88 -0.00122 -0.00000 0.00000 0.00000 0.00000 -0.00122 D89 -0.00236 -0.00000 0.00000 -0.00001 -0.00001 -0.00236 D90 3.14038 0.00000 0.00000 -0.00001 -0.00000 3.14037 D91 -0.00097 0.00000 0.00000 -0.00000 -0.00000 -0.00097 D92 -3.14075 0.00000 -0.00000 0.00000 0.00000 -3.14075 D93 3.13533 0.00000 0.00000 -0.00001 -0.00001 3.13531 D94 -0.00445 0.00000 0.00000 -0.00001 -0.00001 -0.00446 D95 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D96 3.14130 -0.00000 0.00000 -0.00000 0.00000 3.14130 D97 3.13878 -0.00000 0.00000 -0.00001 -0.00001 3.13878 D98 -0.00210 -0.00000 0.00000 -0.00000 -0.00000 -0.00211 D99 0.00128 -0.00000 -0.00000 0.00000 0.00000 0.00128 D100 -3.14101 -0.00000 -0.00000 0.00000 0.00000 -3.14101 D101 -3.14102 0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D102 -0.00012 0.00000 0.00000 -0.00000 -0.00000 -0.00012 D103 0.00042 0.00000 -0.00000 0.00000 0.00000 0.00042 D104 3.14086 0.00000 -0.00000 0.00000 0.00000 3.14086 D105 -3.14048 0.00000 -0.00000 0.00000 0.00000 -3.14047 D106 -0.00004 0.00000 -0.00000 0.00000 0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000014 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001081 0.000006 NO RMS Displacement 0.000232 0.000004 NO Predicted change in Energy=-3.176776D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189221 5.348757 7.722812 2 9 0 -0.345756 7.423539 1.452790 3 9 0 2.948634 10.165600 4.809888 4 8 0 2.718620 5.927368 5.037914 5 1 0 1.770888 5.741417 4.992249 6 7 0 5.181588 6.079626 1.631417 7 7 0 4.919054 8.144091 2.521493 8 7 0 4.750326 7.192528 3.467434 9 7 0 1.878848 7.720679 8.748964 10 7 0 -0.095911 9.158488 15.950798 11 6 0 5.175207 7.425984 1.443029 12 6 0 4.906214 5.971910 2.918068 13 6 0 4.411952 7.545671 4.823336 14 6 0 2.910909 7.319946 5.133448 15 6 0 2.010919 8.103642 4.117796 16 6 0 1.194519 7.402422 3.224449 17 6 0 0.434363 8.112796 2.306360 18 6 0 0.408986 9.510017 2.295077 19 6 0 1.248712 10.186772 3.156641 20 6 0 2.045659 9.496279 4.027029 21 6 0 2.558799 7.840084 6.470706 22 6 0 2.200690 7.117786 7.595211 23 6 0 1.755516 5.497131 9.348248 24 6 0 1.636443 6.840604 9.730715 25 6 0 1.267164 7.315466 11.073788 26 6 0 1.078248 6.427498 12.141872 27 6 0 0.727537 6.897188 13.397880 28 6 0 0.560869 8.273603 13.604000 29 6 0 0.749698 9.170874 12.543083 30 6 0 1.099799 8.690662 11.291706 31 6 0 0.198723 8.761928 14.898303 32 1 0 5.370786 7.891926 0.486630 33 1 0 4.811392 5.058928 3.487652 34 1 0 1.176585 6.319884 3.183343 35 1 0 -0.311654 10.012626 1.650815 36 1 0 2.571042 8.917461 6.599108 37 1 0 1.598833 4.614594 9.953463 38 1 0 1.207974 5.359341 12.005307 39 1 0 0.583595 6.205160 14.220300 40 1 0 0.620691 10.235497 12.705164 41 1 0 1.247255 9.376675 10.465266 42 1 0 4.668133 8.593655 4.963834 43 1 0 4.993929 6.929898 5.513614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.074179 0.000000 3 F 5.680125 5.444448 0.000000 4 O 2.797094 4.947933 4.250590 0.000000 5 H 2.790189 4.453929 4.581892 0.966881 0.000000 6 N 6.825944 5.691181 5.637725 4.206377 4.800256 7 N 6.505352 5.420291 3.633979 4.011003 4.667808 8 N 5.297829 5.484725 3.726585 2.862667 3.647991 9 N 2.602948 7.633564 4.757983 4.206314 4.247592 10 N 9.350702 14.603586 11.593249 11.724025 11.629751 11 C 7.257180 5.520973 4.878408 4.604766 5.198473 12 C 5.554812 5.642469 4.999813 3.046522 3.766381 13 C 4.263089 5.831919 3.000918 2.352089 3.202980 14 C 3.333351 4.915673 2.864239 1.409033 1.952264 15 C 4.540630 3.621977 2.368538 2.466500 2.530294 16 C 5.044030 2.347695 3.636714 2.790577 2.493242 17 C 6.329091 1.346196 4.099172 4.177955 3.824099 18 C 7.067222 2.373284 3.633713 5.068820 4.830306 19 C 6.718695 3.616752 2.371373 4.882862 4.837696 20 C 5.557101 4.079440 1.369752 3.769867 3.886662 21 C 2.812663 5.812868 2.884149 2.395187 2.685338 22 C 1.773662 6.656366 4.196024 2.867946 2.975656 23 C 1.688833 8.394322 6.619278 4.437528 4.362870 24 C 2.561806 8.531880 6.082104 4.901785 4.866143 25 C 3.993391 9.755859 7.084282 6.361235 6.302101 26 C 4.682524 10.829421 8.439772 7.308021 7.215785 27 C 6.061399 12.004756 9.453539 8.648352 8.548626 28 C 6.767173 12.214601 9.306852 9.139942 9.057503 29 C 6.317897 11.280416 8.101056 8.409789 8.355781 30 C 5.009209 10.024944 6.899827 7.026115 6.987958 31 C 8.191428 13.522927 10.550281 10.564652 10.474974 32 H 8.303758 5.816503 5.452245 5.622069 6.155044 33 H 4.989626 6.027290 5.594307 2.745395 3.460386 34 H 4.751347 2.555463 4.536004 2.443639 1.989965 35 H 8.054514 2.596873 4.542314 6.111001 5.809078 36 H 3.760871 6.101156 2.213987 3.376353 3.648218 37 H 2.421437 9.161497 7.687132 5.209599 5.090479 38 H 4.393486 10.864189 8.826329 7.151872 7.045980 39 H 6.747504 12.859139 10.480189 9.431422 9.315666 40 H 7.152926 11.638602 8.231622 9.041460 9.000486 41 H 4.963112 9.358266 5.958221 6.596877 6.591145 42 H 4.928117 6.231829 2.334820 3.303813 4.065723 43 H 3.904734 6.726530 3.892073 2.531479 3.474521 6 7 8 9 10 6 N 0.000000 7 N 2.263444 0.000000 8 N 2.189862 1.352311 0.000000 9 N 8.016272 6.942875 6.034806 0.000000 10 N 15.568431 14.370981 13.534600 7.604827 0.000000 11 C 1.359490 1.320749 2.081644 8.020568 15.532599 12 C 1.320191 2.208123 1.347595 6.798712 14.318784 13 C 3.595827 2.431818 1.441415 4.675233 12.113729 14 C 4.354147 3.396199 2.485013 3.781229 11.377006 15 C 4.509086 3.317690 2.959298 4.648851 12.065296 16 C 4.492690 3.862173 3.570274 5.575828 12.911581 17 C 5.208212 4.489957 4.563170 6.614184 13.694720 18 C 5.914876 4.717810 5.058894 6.856739 13.669572 19 C 5.887485 4.248220 4.617726 6.144327 12.905651 20 C 5.219820 3.514463 3.596615 5.047499 12.119270 21 C 5.779010 4.610804 3.773826 2.380556 9.932664 22 C 6.747619 5.846829 4.852295 1.340973 8.902510 23 C 8.463258 7.976149 6.813753 2.306191 7.773480 24 C 8.873881 8.027920 7.003486 1.340570 6.860252 25 C 10.296037 9.336202 8.366848 2.437860 5.388871 26 C 11.288404 10.500008 9.450677 3.718212 4.831654 27 C 12.607800 11.722601 10.718387 4.859638 3.508409 28 C 13.019498 11.909346 11.021354 5.061045 2.592651 29 C 12.176285 10.902755 10.113668 4.215849 3.511087 30 C 10.807390 9.581340 8.762989 2.830781 4.832776 31 C 14.423381 13.260794 12.403421 6.459210 1.162676 32 H 2.151922 2.099599 3.123991 8.971573 16.450819 33 H 2.150459 3.234700 2.134570 6.585297 14.007785 34 H 4.301888 4.215667 3.689693 5.782000 13.140960 35 H 6.756077 5.622260 6.072618 7.773997 14.327094 36 H 6.288578 4.768460 4.187130 2.556031 9.727530 37 H 9.178175 8.872169 7.658082 3.343201 7.712792 38 H 11.132206 10.557920 9.423593 4.077961 5.630322 39 H 13.402883 12.626074 11.574138 5.823229 3.489770 40 H 12.676786 11.249758 10.566418 4.853739 3.493939 41 H 10.216966 8.837697 8.124756 2.467169 5.651793 42 H 4.205827 2.496016 2.051616 4.782197 11.988684 43 H 3.978647 3.229963 2.077299 4.560323 11.824039 11 12 13 14 15 11 C 0.000000 12 C 2.088643 0.000000 13 C 3.467471 2.520131 0.000000 14 C 4.330991 3.272056 1.549275 0.000000 15 C 4.198371 3.790298 2.563996 1.567070 0.000000 16 C 4.361180 3.989601 3.595669 2.568477 1.398674 17 C 4.867510 4.995501 4.741098 3.841134 2.401440 18 C 5.271247 5.755986 5.125864 4.371771 2.804708 19 C 5.096645 5.585634 4.445152 3.858673 2.417481 20 C 4.556012 4.672659 3.168331 2.590222 1.396025 21 C 5.682835 4.649911 2.496936 1.477425 2.430189 22 C 6.840474 5.523455 3.571562 2.570128 3.619439 23 C 8.826508 7.176317 5.632761 4.735200 5.849508 24 C 9.030574 7.606458 5.681808 4.794674 5.765445 25 C 10.394063 9.031257 7.000774 6.163567 7.039902 26 C 11.499882 9.996971 8.119413 7.298843 8.250159 27 C 12.766357 11.320068 9.355119 8.558427 9.445769 28 C 13.034562 11.763034 9.615654 8.842082 9.597896 29 C 12.076464 10.961337 8.697579 7.937220 8.585751 30 C 10.733350 9.591570 7.356710 6.563774 7.255323 31 C 14.408141 13.170827 10.987973 10.236584 10.951562 32 H 1.081689 3.132759 4.454916 5.288769 4.951656 33 H 3.148937 1.080256 2.850876 3.381225 4.184496 34 H 4.499014 3.755208 3.828802 2.794800 2.179703 35 H 6.069558 6.720079 6.201872 5.455655 3.889031 36 H 5.965847 5.261117 2.902435 2.194476 2.670758 37 H 9.649967 7.891632 6.543932 5.680934 6.811628 38 H 11.470470 9.830063 8.162489 7.346183 8.389799 39 H 13.632020 12.102888 10.235049 9.446164 10.377961 40 H 12.468868 11.503527 9.150521 8.430683 8.956586 41 H 10.031688 9.052105 6.723039 5.951988 6.518755 42 H 3.743881 3.333975 1.087953 2.176911 2.831374 43 H 4.104708 2.768085 1.092867 2.153052 3.496330 16 17 18 19 20 16 C 0.000000 17 C 1.387572 0.000000 18 C 2.433671 1.397497 0.000000 19 C 2.785703 2.384852 1.380373 0.000000 20 C 2.398502 2.733313 2.382970 1.367289 0.000000 21 C 3.548379 4.682881 4.984601 4.266884 2.996306 22 C 4.494102 5.664088 6.084767 5.479584 4.291059 23 C 6.437838 7.627275 8.225789 7.783673 6.662788 24 C 6.545413 7.627877 7.995069 7.386855 6.304927 25 C 7.850156 8.842911 9.089460 8.421755 7.417467 26 C 8.971311 9.999605 10.339690 9.741436 8.729489 27 C 10.196667 11.161786 11.410547 10.769213 9.813540 28 C 10.435303 11.299493 11.377325 10.643339 9.768210 29 C 9.495379 10.296089 10.259274 9.454435 8.620242 30 C 8.170016 9.028464 9.060237 8.272835 7.370156 31 C 11.794860 12.610865 12.627159 11.874311 11.051472 32 H 5.017617 5.265783 5.523419 5.420957 5.115158 33 H 4.317755 5.466255 6.373037 6.252763 5.256453 34 H 1.083466 2.129443 3.399290 3.867653 3.399497 35 H 3.399713 2.143743 1.089501 2.175450 3.386729 36 H 3.946958 4.862156 4.852864 3.900037 2.688243 37 H 7.294866 8.489498 9.166884 8.795938 7.691107 38 H 9.015421 10.111852 10.590328 10.079912 9.026012 39 H 11.077698 12.066619 12.375924 11.777103 10.810730 40 H 9.911586 10.614881 10.437483 9.569277 8.825362 41 H 7.505324 8.296139 8.214162 7.353384 6.488655 42 H 4.063311 5.021772 5.109042 4.182871 2.927405 43 H 4.460837 5.698716 6.167471 5.494470 4.181931 21 22 23 24 25 21 C 0.000000 22 C 1.383643 0.000000 23 C 3.796701 2.428547 0.000000 24 C 3.532331 2.226114 1.401920 0.000000 25 C 4.809564 3.607083 2.553882 1.471633 0.000000 26 C 6.029059 4.733762 3.021359 2.509166 1.401777 27 C 7.226916 5.990811 4.406406 3.778546 2.422304 28 C 7.420482 6.334862 5.219905 4.267632 2.796222 29 C 6.474380 5.549954 4.971421 3.758442 2.422631 30 C 5.108248 4.165330 3.795475 2.479393 1.402378 31 C 8.800235 7.748950 6.624621 5.697585 4.226196 32 H 6.612044 7.821811 9.865774 10.025154 11.369254 33 H 4.659144 5.284572 6.623971 7.227068 8.671965 34 H 3.876632 4.598914 6.246449 6.584125 7.953521 35 H 6.015878 7.073034 9.160423 8.896156 9.927727 36 H 1.085070 2.090026 4.463351 3.872179 4.928412 37 H 4.843027 3.491354 1.081530 2.237443 2.942760 38 H 6.213745 4.850419 2.716386 2.747998 2.167407 39 H 8.162758 6.880384 5.060790 4.654959 3.405963 40 H 6.954331 6.190972 5.916825 4.626488 3.406743 41 H 4.476356 3.774763 4.069019 2.668836 2.149251 42 H 2.699597 3.897513 6.106954 5.915023 7.108579 43 H 2.770257 3.488628 5.219631 5.391162 6.704697 26 27 28 29 30 26 C 0.000000 27 C 1.386060 0.000000 28 C 2.411142 1.401707 0.000000 29 C 2.791958 2.429160 1.402248 0.000000 30 C 2.417676 2.791253 2.410620 1.385322 0.000000 31 C 3.717666 2.451157 1.429975 2.453135 3.718139 32 H 12.506602 13.756803 13.976637 12.974907 11.645986 33 H 9.523910 10.875187 11.434229 10.742732 9.373829 34 H 8.959714 10.240687 10.620085 9.793625 8.448197 35 H 11.173507 12.197517 12.110497 10.976179 9.832933 36 H 6.257042 7.328254 7.316000 6.221925 4.923055 37 H 2.889076 4.222961 5.271825 5.309128 4.319057 38 H 1.084637 2.129566 3.386368 3.876468 3.408610 39 H 2.148018 1.084434 2.158425 3.411174 3.875674 40 H 3.876534 3.411096 2.158822 1.084589 2.148004 41 H 3.396648 3.875331 3.396991 2.146448 1.084141 42 H 8.312866 9.462528 9.572070 8.551744 7.265286 43 H 7.714840 8.964642 9.322656 8.511692 7.186855 31 32 33 34 35 31 C 0.000000 32 H 15.336344 0.000000 33 H 12.852699 4.164725 0.000000 34 H 12.006667 5.228279 3.859330 0.000000 35 H 13.316181 6.175987 7.359259 4.266127 0.000000 36 H 8.633002 6.800932 5.439541 4.512135 5.830517 37 H 6.603947 10.704647 7.233580 6.994342 10.085766 38 H 4.578821 12.506915 9.253395 8.874158 11.453289 39 H 2.672990 14.641587 11.592146 11.053470 13.163975 40 H 2.675690 13.317218 11.371956 10.310485 11.095836 41 H 4.596646 10.898677 8.946123 7.897807 8.973805 42 H 10.894844 4.586011 3.833267 4.531124 6.147182 43 H 10.696855 5.132065 2.763761 4.513800 7.250768 36 37 38 39 40 36 H 0.000000 37 H 5.541800 0.000000 38 H 6.614012 2.217540 0.000000 39 H 8.330011 4.665459 2.451826 0.000000 40 H 6.544082 6.334285 4.961007 4.305883 0.000000 41 H 4.112233 4.802391 4.302586 4.959762 2.479375 42 H 2.678949 7.081661 8.486214 10.395698 8.888511 43 H 3.316487 6.049757 7.677381 9.786862 9.042709 41 42 43 41 H 0.000000 42 H 6.525433 0.000000 43 H 6.674064 1.782271 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149677 0.0583458 0.0552114 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4240058734 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-76523.chk" B after Tr= -0.000085 0.000046 -0.000033 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= 37192323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 59. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2848 1377. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 59. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2595 1225. Error on total polarization charges = 0.00859 SCF Done: E(RAPF) = -1753.54146661 A.U. after 6 cycles NFock= 6 Conv=0.76D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000003728 -0.000000754 2 9 -0.000002049 -0.000000971 -0.000001174 3 9 -0.000006385 -0.000002879 -0.000004319 4 8 0.000007848 0.000007750 -0.000000835 5 1 -0.000007200 -0.000000238 -0.000001073 6 7 -0.000003258 0.000002513 -0.000003412 7 7 0.000000910 0.000001951 0.000001417 8 7 -0.000000326 -0.000000157 -0.000005065 9 7 -0.000000777 0.000001815 0.000005502 10 7 0.000002527 -0.000000937 -0.000002397 11 6 -0.000001807 -0.000003689 0.000000913 12 6 0.000001571 0.000001789 0.000004998 13 6 -0.000001342 0.000002178 -0.000001466 14 6 -0.000007689 -0.000008890 0.000003232 15 6 -0.000001207 0.000002013 -0.000004459 16 6 0.000000579 -0.000002383 0.000002519 17 6 0.000000376 0.000006328 0.000004619 18 6 -0.000000889 -0.000003764 -0.000000393 19 6 -0.000006461 -0.000004120 -0.000003827 20 6 0.000010037 0.000002989 0.000008663 21 6 0.000002558 0.000001638 -0.000000927 22 6 0.000002100 -0.000006804 -0.000001586 23 6 0.000002114 -0.000001731 0.000000495 24 6 -0.000000390 0.000002698 -0.000000631 25 6 0.000001738 0.000001203 -0.000001818 26 6 0.000000718 0.000002310 0.000000922 27 6 0.000001838 0.000002086 -0.000002209 28 6 0.000002071 -0.000000778 -0.000002021 29 6 0.000000877 -0.000002614 0.000002117 30 6 0.000001302 -0.000002326 -0.000000956 31 6 0.000000098 0.000002259 0.000006012 32 1 -0.000001205 0.000000302 -0.000001386 33 1 -0.000000441 -0.000001834 -0.000000907 34 1 -0.000001125 -0.000001324 -0.000001559 35 1 -0.000000980 0.000000879 0.000000327 36 1 -0.000000809 0.000000340 0.000001408 37 1 0.000000767 -0.000000590 0.000000701 38 1 0.000001602 -0.000001530 -0.000000498 39 1 0.000001570 -0.000000334 0.000001470 40 1 0.000000766 0.000000833 0.000000761 41 1 0.000000783 0.000000404 -0.000000498 42 1 -0.000001130 0.000001422 -0.000000932 43 1 0.000001568 -0.000001533 -0.000000976 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010037 RMS 0.000003011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007532 RMS 0.000001483 Search for a local minimum. Step number 21 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= -3.87D-09 DEPred=-3.18D-09 R= 1.22D+00 Trust test= 1.22D+00 RLast= 6.82D-04 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00057 0.00280 0.00337 0.00664 0.01125 Eigenvalues --- 0.01214 0.01485 0.01529 0.01706 0.01786 Eigenvalues --- 0.01806 0.01847 0.02008 0.02044 0.02063 Eigenvalues --- 0.02064 0.02101 0.02127 0.02132 0.02169 Eigenvalues --- 0.02172 0.02191 0.02199 0.02206 0.02223 Eigenvalues --- 0.02291 0.02300 0.02401 0.02472 0.02508 Eigenvalues --- 0.02521 0.03077 0.03656 0.04534 0.04898 Eigenvalues --- 0.05544 0.06093 0.06468 0.07033 0.07569 Eigenvalues --- 0.07923 0.08355 0.09443 0.12368 0.13132 Eigenvalues --- 0.15715 0.15732 0.15918 0.15983 0.15996 Eigenvalues --- 0.16003 0.16005 0.16011 0.16100 0.16217 Eigenvalues --- 0.16324 0.16949 0.19247 0.21834 0.22066 Eigenvalues --- 0.22459 0.23007 0.23621 0.23809 0.23852 Eigenvalues --- 0.23966 0.24066 0.24302 0.24859 0.25028 Eigenvalues --- 0.25045 0.25061 0.25343 0.25836 0.26472 Eigenvalues --- 0.27409 0.27880 0.31845 0.32588 0.34319 Eigenvalues --- 0.34475 0.34731 0.34954 0.35175 0.35318 Eigenvalues --- 0.35362 0.35430 0.35449 0.35525 0.35690 Eigenvalues --- 0.35817 0.35885 0.36485 0.36876 0.39515 Eigenvalues --- 0.39999 0.41100 0.41590 0.41766 0.42362 Eigenvalues --- 0.43316 0.44497 0.44685 0.45409 0.46016 Eigenvalues --- 0.46433 0.46537 0.46684 0.47247 0.48604 Eigenvalues --- 0.49082 0.50740 0.51572 0.51755 0.52109 Eigenvalues --- 0.53832 0.54482 0.55293 0.56436 0.58595 Eigenvalues --- 0.60346 0.66218 1.26767 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-1.54335113D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.03565 0.23899 -0.27465 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00011666 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 3.35174 -0.00000 0.00000 -0.00002 -0.00001 3.35172 R2 3.19143 0.00000 -0.00001 0.00000 -0.00000 3.19143 R3 2.54394 0.00000 0.00000 0.00000 0.00001 2.54395 R4 2.58846 -0.00001 0.00000 -0.00002 -0.00002 2.58844 R5 1.82714 0.00001 -0.00000 0.00001 0.00001 1.82715 R6 2.66269 -0.00001 0.00001 -0.00002 -0.00001 2.66268 R7 2.56906 -0.00000 0.00000 -0.00000 -0.00000 2.56906 R8 2.49480 0.00000 0.00000 0.00001 0.00001 2.49481 R9 2.55550 -0.00000 0.00000 -0.00000 0.00000 2.55550 R10 2.49585 0.00000 -0.00000 0.00000 0.00000 2.49585 R11 2.54658 -0.00000 -0.00000 -0.00000 -0.00001 2.54658 R12 2.72388 -0.00000 0.00000 0.00000 0.00001 2.72388 R13 2.53407 0.00000 -0.00000 0.00001 0.00001 2.53408 R14 2.53331 -0.00000 0.00000 -0.00000 -0.00000 2.53331 R15 2.19714 -0.00000 0.00000 -0.00000 -0.00000 2.19714 R16 2.04410 0.00000 0.00000 0.00000 0.00000 2.04410 R17 2.04139 0.00000 -0.00000 0.00000 0.00000 2.04139 R18 2.92770 0.00000 0.00001 0.00001 0.00001 2.92772 R19 2.05593 0.00000 0.00000 0.00000 0.00000 2.05594 R20 2.06522 0.00000 -0.00000 0.00000 0.00000 2.06522 R21 2.96133 -0.00000 -0.00002 0.00001 -0.00001 2.96132 R22 2.79193 0.00000 -0.00000 -0.00000 -0.00000 2.79192 R23 2.64311 0.00000 -0.00000 0.00000 -0.00000 2.64311 R24 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R25 2.62213 0.00000 0.00000 0.00000 0.00000 2.62213 R26 2.04745 0.00000 -0.00000 0.00000 0.00000 2.04746 R27 2.64089 -0.00001 -0.00000 -0.00001 -0.00001 2.64087 R28 2.60853 -0.00000 0.00000 -0.00001 -0.00000 2.60852 R29 2.05886 0.00000 0.00000 0.00000 0.00000 2.05886 R30 2.58380 0.00000 -0.00000 0.00001 0.00001 2.58381 R31 2.61471 0.00000 -0.00000 0.00000 0.00000 2.61471 R32 2.05049 0.00000 0.00000 0.00000 0.00000 2.05049 R33 2.64924 0.00000 0.00000 0.00000 0.00001 2.64925 R34 2.04379 0.00000 0.00000 0.00000 0.00000 2.04380 R35 2.78098 -0.00000 -0.00000 -0.00001 -0.00001 2.78098 R36 2.64897 -0.00000 -0.00000 -0.00000 -0.00000 2.64897 R37 2.65011 -0.00000 -0.00000 -0.00001 -0.00001 2.65010 R38 2.61927 -0.00000 0.00000 0.00000 0.00000 2.61928 R39 2.04967 0.00000 -0.00000 0.00000 0.00000 2.04967 R40 2.64884 -0.00000 -0.00000 -0.00000 -0.00000 2.64884 R41 2.04928 0.00000 -0.00000 0.00000 0.00000 2.04928 R42 2.64986 -0.00000 0.00000 -0.00000 -0.00000 2.64986 R43 2.70226 0.00000 0.00000 0.00001 0.00001 2.70227 R44 2.61788 0.00000 0.00000 0.00000 0.00001 2.61789 R45 2.04958 0.00000 -0.00000 0.00000 0.00000 2.04958 R46 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 A1 1.55407 0.00000 -0.00000 0.00000 0.00000 1.55407 A2 1.90397 -0.00000 -0.00001 -0.00001 -0.00002 1.90395 A3 1.78736 0.00000 -0.00000 0.00000 0.00000 1.78736 A4 1.78523 -0.00000 0.00000 -0.00000 -0.00000 1.78523 A5 1.91533 0.00000 -0.00000 0.00001 0.00001 1.91534 A6 2.11168 0.00000 0.00000 0.00000 0.00000 2.11169 A7 2.25563 -0.00000 0.00000 -0.00001 -0.00001 2.25562 A8 1.95879 -0.00000 0.00000 -0.00000 -0.00000 1.95879 A9 2.01110 0.00000 -0.00000 0.00000 0.00000 2.01111 A10 2.15109 -0.00000 -0.00000 -0.00000 -0.00000 2.15108 A11 2.12097 -0.00000 0.00000 0.00000 0.00000 2.12097 A12 1.92574 -0.00000 0.00000 -0.00001 -0.00000 1.92573 A13 2.21572 -0.00000 0.00000 -0.00001 -0.00000 2.21572 A14 2.14173 0.00000 -0.00001 0.00001 0.00000 2.14173 A15 1.96063 0.00000 0.00000 0.00000 0.00000 1.96064 A16 1.87779 0.00000 -0.00001 -0.00000 -0.00001 1.87779 A17 1.90826 -0.00000 0.00000 -0.00001 -0.00001 1.90825 A18 1.92052 -0.00000 0.00000 -0.00000 -0.00000 1.92052 A19 1.88328 0.00000 0.00000 0.00001 0.00001 1.88329 A20 1.91324 0.00000 -0.00000 0.00000 0.00000 1.91324 A21 1.83656 0.00000 -0.00001 0.00001 0.00000 1.83656 A22 1.95190 -0.00000 0.00000 -0.00001 -0.00001 1.95189 A23 1.95713 0.00000 -0.00001 0.00001 0.00000 1.95713 A24 1.93247 -0.00000 -0.00000 -0.00002 -0.00002 1.93245 A25 1.93991 -0.00000 -0.00001 -0.00001 -0.00002 1.93989 A26 1.84803 0.00000 0.00003 0.00002 0.00005 1.84808 A27 2.09262 -0.00000 0.00001 -0.00001 -0.00000 2.09262 A28 2.12555 0.00000 -0.00000 0.00000 0.00000 2.12556 A29 2.06363 0.00000 -0.00001 0.00001 0.00000 2.06364 A30 2.07796 -0.00000 0.00000 -0.00000 0.00000 2.07797 A31 2.13508 0.00000 -0.00001 0.00001 0.00000 2.13508 A32 2.06843 -0.00000 0.00000 -0.00001 -0.00001 2.06842 A33 2.06562 -0.00000 -0.00000 -0.00000 -0.00000 2.06561 A34 2.09008 -0.00000 0.00000 -0.00000 0.00000 2.09008 A35 2.12603 0.00000 -0.00000 0.00000 0.00000 2.12603 A36 2.06472 -0.00000 -0.00000 -0.00001 -0.00001 2.06471 A37 2.06919 0.00000 -0.00000 0.00001 0.00001 2.06920 A38 2.14753 -0.00000 0.00000 -0.00000 0.00000 2.14753 A39 2.09938 0.00000 0.00000 0.00002 0.00002 2.09940 A40 2.05635 0.00000 -0.00000 0.00001 0.00001 2.05636 A41 2.09589 0.00000 0.00000 0.00001 0.00001 2.09590 A42 2.13018 -0.00000 0.00000 -0.00002 -0.00002 2.13017 A43 2.23129 0.00000 -0.00000 0.00001 0.00000 2.23129 A44 2.04202 0.00000 0.00000 0.00001 0.00001 2.04204 A45 2.00984 -0.00000 0.00000 -0.00001 -0.00001 2.00983 A46 1.96597 0.00000 -0.00000 0.00000 0.00000 1.96597 A47 2.19051 0.00000 -0.00000 0.00001 0.00001 2.19052 A48 2.12547 -0.00000 0.00000 -0.00001 -0.00000 2.12546 A49 1.94828 -0.00000 0.00000 -0.00000 -0.00000 1.94828 A50 2.09913 0.00000 -0.00000 0.00000 -0.00000 2.09913 A51 2.23574 0.00000 -0.00000 0.00000 0.00000 2.23575 A52 1.99761 0.00000 -0.00000 0.00000 -0.00000 1.99760 A53 2.09659 -0.00000 0.00000 -0.00001 -0.00001 2.09659 A54 2.18894 0.00000 0.00000 0.00001 0.00001 2.18895 A55 2.12328 -0.00000 -0.00000 0.00000 0.00000 2.12328 A56 2.08081 0.00000 -0.00000 0.00000 0.00000 2.08081 A57 2.07910 -0.00000 0.00000 -0.00000 -0.00000 2.07910 A58 2.10586 0.00000 -0.00000 0.00000 0.00000 2.10586 A59 2.10805 -0.00000 0.00000 -0.00000 -0.00000 2.10805 A60 2.06926 0.00000 -0.00000 0.00000 0.00000 2.06926 A61 2.08989 0.00000 -0.00000 0.00000 0.00000 2.08989 A62 2.09968 0.00000 -0.00000 0.00000 0.00000 2.09968 A63 2.09362 -0.00000 0.00000 -0.00000 -0.00000 2.09362 A64 2.09563 -0.00000 0.00000 -0.00000 -0.00000 2.09563 A65 2.09271 0.00000 -0.00000 0.00000 0.00000 2.09271 A66 2.09485 0.00000 -0.00000 -0.00000 -0.00000 2.09484 A67 2.08938 0.00000 -0.00000 0.00000 0.00000 2.08938 A68 2.09326 -0.00000 0.00000 -0.00000 -0.00000 2.09326 A69 2.10054 0.00000 0.00000 0.00000 0.00000 2.10054 A70 2.10651 -0.00000 0.00000 -0.00000 -0.00000 2.10651 A71 2.07810 0.00000 0.00000 0.00000 0.00000 2.07810 A72 2.09858 0.00000 -0.00000 0.00000 -0.00000 2.09858 A73 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 A74 3.14140 -0.00000 0.00001 -0.00001 -0.00000 3.14139 D1 -0.00600 -0.00000 -0.00004 0.00003 -0.00001 -0.00601 D2 3.08277 0.00000 -0.00002 0.00004 0.00002 3.08279 D3 0.00032 0.00000 0.00004 -0.00003 0.00002 0.00033 D4 3.13426 0.00000 0.00002 -0.00001 0.00001 3.13427 D5 -2.88661 0.00000 -0.00005 0.00008 0.00004 -2.88657 D6 -0.78745 -0.00000 -0.00005 0.00006 0.00001 -0.78744 D7 1.28548 0.00000 -0.00002 0.00008 0.00006 1.28555 D8 0.00248 -0.00000 -0.00000 -0.00002 -0.00002 0.00246 D9 3.13681 -0.00000 0.00000 -0.00002 -0.00002 3.13679 D10 -0.00475 0.00000 -0.00000 0.00004 0.00004 -0.00471 D11 3.13787 -0.00000 0.00000 -0.00000 -0.00000 3.13787 D12 -0.00373 0.00000 -0.00001 0.00003 0.00002 -0.00370 D13 -3.11330 0.00000 -0.00001 0.00004 0.00003 -3.11326 D14 0.00075 -0.00000 0.00001 -0.00001 0.00000 0.00075 D15 -3.13372 -0.00000 0.00000 -0.00001 -0.00001 -3.13372 D16 0.00563 -0.00000 0.00001 -0.00005 -0.00004 0.00559 D17 -3.13694 -0.00000 0.00000 -0.00001 -0.00000 -3.13694 D18 3.11178 -0.00000 0.00001 -0.00006 -0.00005 3.11173 D19 -0.03079 -0.00000 -0.00000 -0.00001 -0.00001 -0.03080 D20 1.78395 0.00000 0.00001 0.00001 0.00002 1.78397 D21 -0.33235 0.00000 0.00001 0.00001 0.00002 -0.33233 D22 -2.40900 0.00000 0.00001 0.00001 0.00002 -2.40897 D23 -1.31872 0.00000 0.00001 0.00001 0.00003 -1.31869 D24 2.84816 0.00000 0.00002 0.00002 0.00003 2.84819 D25 0.77152 0.00000 0.00002 0.00002 0.00004 0.77155 D26 0.01022 0.00000 0.00003 -0.00003 0.00000 0.01023 D27 -3.08078 -0.00000 0.00001 -0.00004 -0.00003 -3.08081 D28 -0.01017 0.00000 0.00000 0.00001 0.00001 -0.01017 D29 3.14140 0.00000 -0.00001 0.00001 -0.00000 3.14140 D30 1.13878 -0.00000 0.00002 -0.00006 -0.00005 1.13873 D31 -0.97316 0.00000 0.00002 -0.00004 -0.00002 -0.97319 D32 -3.02207 -0.00000 -0.00001 -0.00004 -0.00006 -3.02213 D33 -3.05277 -0.00000 0.00001 -0.00006 -0.00005 -3.05282 D34 1.11847 0.00000 0.00001 -0.00004 -0.00003 1.11845 D35 -0.93043 -0.00000 -0.00002 -0.00004 -0.00006 -0.93050 D36 -0.96594 -0.00000 0.00001 -0.00005 -0.00004 -0.96598 D37 -3.07787 0.00000 0.00001 -0.00003 -0.00002 -3.07790 D38 1.15640 0.00000 -0.00002 -0.00004 -0.00005 1.15635 D39 -0.04633 0.00000 -0.00002 -0.00004 -0.00005 -0.04638 D40 -3.13052 0.00000 -0.00002 -0.00004 -0.00006 -3.13058 D41 1.99583 -0.00000 -0.00002 -0.00005 -0.00007 1.99576 D42 -1.08836 -0.00000 -0.00003 -0.00005 -0.00008 -1.08844 D43 -2.18287 -0.00000 -0.00002 -0.00006 -0.00008 -2.18295 D44 1.01612 -0.00000 -0.00003 -0.00006 -0.00009 1.01603 D45 0.10690 0.00000 0.00005 -0.00003 0.00002 0.10692 D46 -3.02586 0.00000 0.00003 -0.00003 0.00001 -3.02585 D47 -1.94344 -0.00000 0.00008 -0.00005 0.00003 -1.94341 D48 1.20699 -0.00000 0.00006 -0.00004 0.00002 1.20700 D49 2.24011 -0.00000 0.00007 -0.00003 0.00004 2.24014 D50 -0.89265 -0.00000 0.00005 -0.00002 0.00003 -0.89262 D51 -3.10890 -0.00000 -0.00001 -0.00001 -0.00002 -3.10892 D52 -0.03114 -0.00000 0.00002 -0.00002 -0.00001 -0.03115 D53 -0.02269 -0.00000 -0.00001 -0.00001 -0.00001 -0.02270 D54 3.05507 -0.00000 0.00002 -0.00002 -0.00000 3.05507 D55 0.05870 -0.00000 -0.00000 0.00002 0.00002 0.05872 D56 -3.12456 0.00000 0.00002 0.00002 0.00003 -3.12453 D57 -3.02641 -0.00000 -0.00000 0.00002 0.00001 -3.02640 D58 0.07352 -0.00000 0.00001 0.00001 0.00003 0.07354 D59 3.14096 -0.00000 -0.00000 -0.00002 -0.00002 3.14094 D60 -0.05876 0.00000 -0.00000 0.00000 0.00000 -0.05876 D61 0.06076 -0.00000 -0.00002 -0.00001 -0.00004 0.06072 D62 -3.13897 0.00000 -0.00002 0.00001 -0.00001 -3.13898 D63 -3.11008 0.00000 0.00000 0.00002 0.00002 -3.11006 D64 0.09295 0.00000 -0.00000 0.00002 0.00002 0.09297 D65 0.09043 -0.00000 0.00000 -0.00001 -0.00001 0.09043 D66 -2.98971 -0.00000 -0.00000 -0.00001 -0.00001 -2.98972 D67 -0.03954 0.00000 0.00000 0.00001 0.00002 -0.03952 D68 3.03767 0.00000 0.00001 0.00001 0.00002 3.03769 D69 3.05695 0.00000 0.00000 -0.00002 -0.00002 3.05694 D70 -0.04205 -0.00000 -0.00001 -0.00002 -0.00003 -0.04208 D71 0.07952 -0.00000 -0.00007 -0.00001 -0.00008 0.07944 D72 -3.11943 -0.00000 -0.00004 0.00000 -0.00004 -3.11947 D73 -3.07077 -0.00000 -0.00005 -0.00002 -0.00006 -3.07084 D74 0.01346 -0.00000 -0.00002 -0.00001 -0.00002 0.01344 D75 0.00549 -0.00000 -0.00004 0.00002 -0.00002 0.00548 D76 3.13649 -0.00000 -0.00002 0.00001 -0.00001 3.13648 D77 -3.12770 0.00000 -0.00001 0.00000 -0.00001 -3.12771 D78 0.00329 0.00000 0.00001 -0.00000 0.00000 0.00330 D79 -3.07974 -0.00000 -0.00006 -0.00002 -0.00008 -3.07982 D80 0.06186 -0.00000 -0.00006 -0.00002 -0.00008 0.06178 D81 0.07301 -0.00000 -0.00008 -0.00002 -0.00009 0.07291 D82 -3.06858 -0.00000 -0.00008 -0.00001 -0.00009 -3.06868 D83 -3.13895 0.00000 -0.00000 0.00000 -0.00000 -3.13895 D84 0.00806 0.00000 -0.00001 0.00000 -0.00001 0.00806 D85 0.00264 -0.00000 -0.00000 -0.00000 -0.00000 0.00264 D86 -3.13353 -0.00000 -0.00001 -0.00000 -0.00001 -3.13354 D87 3.13923 -0.00000 0.00000 -0.00000 -0.00000 3.13923 D88 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D89 -0.00236 0.00000 0.00000 0.00000 0.00000 -0.00236 D90 3.14037 0.00000 0.00000 -0.00000 0.00000 3.14038 D91 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D92 -3.14075 0.00000 -0.00000 0.00000 -0.00000 -3.14075 D93 3.13531 0.00000 0.00001 0.00000 0.00001 3.13532 D94 -0.00446 0.00000 0.00000 0.00000 0.00001 -0.00445 D95 -0.00100 0.00000 0.00000 -0.00000 0.00000 -0.00100 D96 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D97 3.13878 -0.00000 0.00000 -0.00000 0.00000 3.13878 D98 -0.00211 -0.00000 0.00000 -0.00000 0.00000 -0.00211 D99 0.00128 0.00000 -0.00000 -0.00000 -0.00000 0.00128 D100 -3.14101 -0.00000 -0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14102 0.00000 -0.00000 0.00000 0.00000 -3.14102 D102 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D103 0.00042 -0.00000 -0.00000 0.00000 -0.00000 0.00042 D104 3.14086 0.00000 -0.00000 0.00000 -0.00000 3.14086 D105 -3.14047 0.00000 -0.00000 0.00000 -0.00000 -3.14047 D106 -0.00004 0.00000 -0.00000 0.00000 -0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000526 0.000006 NO RMS Displacement 0.000117 0.000004 NO Predicted change in Energy=-1.414285D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189140 5.348774 7.722791 2 9 0 -0.345544 7.423454 1.452542 3 9 0 2.948413 10.165658 4.809943 4 8 0 2.718578 5.927414 5.037904 5 1 0 1.770845 5.741460 4.992184 6 7 0 5.181599 6.079591 1.631524 7 7 0 4.919069 8.144092 2.521518 8 7 0 4.750320 7.192564 3.467491 9 7 0 1.878833 7.720684 8.748984 10 7 0 -0.095774 9.158471 15.950860 11 6 0 5.175232 7.425941 1.443085 12 6 0 4.906235 5.971927 2.918185 13 6 0 4.411888 7.545750 4.823370 14 6 0 2.910836 7.319990 5.133447 15 6 0 2.010883 8.103653 4.117748 16 6 0 1.194595 7.402404 3.224323 17 6 0 0.434446 8.112749 2.306205 18 6 0 0.408963 9.509962 2.294959 19 6 0 1.248579 10.186743 3.156606 20 6 0 2.045540 9.496296 4.027022 21 6 0 2.558718 7.840111 6.470708 22 6 0 2.200648 7.117798 7.595216 23 6 0 1.755479 5.497129 9.348237 24 6 0 1.636426 6.840600 9.730727 25 6 0 1.267180 7.315456 11.073806 26 6 0 1.078165 6.427475 12.141861 27 6 0 0.727486 6.897162 13.397881 28 6 0 0.560949 8.273584 13.604043 29 6 0 0.749875 9.170867 12.543154 30 6 0 1.099944 8.690658 11.291764 31 6 0 0.198834 8.761909 14.898358 32 1 0 5.370822 7.891842 0.486667 33 1 0 4.811405 5.058964 3.487803 34 1 0 1.176733 6.319865 3.183183 35 1 0 -0.311663 10.012544 1.650660 36 1 0 2.570929 8.917487 6.599128 37 1 0 1.598797 4.614581 9.953440 38 1 0 1.207782 5.359309 12.005262 39 1 0 0.583467 6.205123 14.220280 40 1 0 0.620969 10.235497 12.705268 41 1 0 1.247475 9.376684 10.465346 42 1 0 4.668031 8.593752 4.963829 43 1 0 4.993873 6.930024 5.513685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.074245 0.000000 3 F 5.680101 5.444445 0.000000 4 O 2.797095 4.947909 4.250589 0.000000 5 H 2.790230 4.453905 4.581856 0.966885 0.000000 6 N 6.825865 5.690985 5.637856 4.206311 4.800168 7 N 6.505348 5.420165 3.634158 4.010988 4.667778 8 N 5.297809 5.484630 3.726706 2.862653 3.647968 9 N 2.602944 7.633758 4.757935 4.206317 4.247650 10 N 9.350708 14.603899 11.593167 11.724031 11.629823 11 C 7.257139 5.520785 4.878576 4.604722 5.198407 12 C 5.554742 5.642360 4.999920 3.046479 3.766333 13 C 4.263092 5.831860 3.000976 2.352092 3.202978 14 C 3.333352 4.915667 2.864244 1.409028 1.952253 15 C 4.540646 3.621981 2.368535 2.466483 2.530260 16 C 5.044078 2.347697 3.636707 2.790555 2.493217 17 C 6.329132 1.346200 4.099167 4.177934 3.824063 18 C 7.067239 2.373282 3.633715 5.068799 4.830254 19 C 6.718678 3.616743 2.371372 4.882834 4.837628 20 C 5.557091 4.079449 1.369741 3.769851 3.886616 21 C 2.812660 5.812945 2.884124 2.395181 2.685351 22 C 1.773655 6.656497 4.195992 2.867945 2.975703 23 C 1.688830 8.394464 6.619242 4.437530 4.362927 24 C 2.561805 8.532073 6.082058 4.901790 4.866206 25 C 3.993389 9.756089 7.084220 6.361237 6.302163 26 C 4.682525 10.829610 8.439719 7.308024 7.215836 27 C 6.061402 12.004978 9.453478 8.648357 8.548683 28 C 6.767174 12.214885 9.306778 9.139946 9.057572 29 C 6.317894 11.280739 8.100971 8.409789 8.355857 30 C 5.009202 10.025245 6.899743 7.026113 6.988031 31 C 8.191433 13.523231 10.550204 10.564659 10.475047 32 H 8.303721 5.816283 5.452433 5.622022 6.154971 33 H 4.989527 6.027206 5.594382 2.745349 3.460342 34 H 4.751423 2.555456 4.536003 2.443623 1.989976 35 H 8.054535 2.596881 4.542313 6.110980 5.809026 36 H 3.760863 6.101254 2.213958 3.376353 3.648225 37 H 2.421434 9.161632 7.687098 5.209600 5.090532 38 H 4.393488 10.864318 8.826290 7.151876 7.046016 39 H 6.747510 12.859336 10.480135 9.431428 9.315717 40 H 7.152922 11.638968 8.231526 9.041461 9.000568 41 H 4.963104 9.358603 5.958125 6.596874 6.591227 42 H 4.928148 6.231747 2.334878 3.303818 4.065717 43 H 3.904744 6.726495 3.892106 2.531514 3.474559 6 7 8 9 10 6 N 0.000000 7 N 2.263444 0.000000 8 N 2.189860 1.352311 0.000000 9 N 8.016214 6.942884 6.034776 0.000000 10 N 15.568350 14.370972 13.534545 7.604822 0.000000 11 C 1.359489 1.320749 2.081642 8.020554 15.532569 12 C 1.320194 2.208124 1.347592 6.798642 14.318686 13 C 3.595825 2.431824 1.441417 4.675192 12.113666 14 C 4.354127 3.396222 2.485025 3.781229 11.377000 15 C 4.509055 3.317700 2.959296 4.648919 12.065371 16 C 4.492554 3.862091 3.570202 5.575963 12.911760 17 C 5.208108 4.489899 4.563124 6.614331 13.694936 18 C 5.914866 4.717837 5.058907 6.856856 13.669745 19 C 5.887548 4.248324 4.617786 6.144376 12.905718 20 C 5.219880 3.514565 3.596678 5.047525 12.119292 21 C 5.778982 4.610831 3.773824 2.380556 9.932657 22 C 6.747560 5.846837 4.852271 1.340976 8.902510 23 C 8.463169 7.976140 6.813718 2.306191 7.773492 24 C 8.873808 8.027922 7.003452 1.340570 6.860254 25 C 10.295957 9.336197 8.366804 2.437853 5.388877 26 C 11.288329 10.500015 9.450650 3.718208 4.831660 27 C 12.607724 11.722605 10.718354 4.859633 3.508415 28 C 13.019417 11.909338 11.021303 5.061039 2.592655 29 C 12.176200 10.902735 10.113600 4.215840 3.511087 30 C 10.807304 9.581318 8.762921 2.830768 4.832780 31 C 14.423303 13.260788 12.403370 6.459207 1.162675 32 H 2.151920 2.099602 3.123991 8.971575 16.450814 33 H 2.150463 3.234704 2.134571 6.585192 14.007646 34 H 4.301666 4.215529 3.689575 5.782160 13.141176 35 H 6.756065 5.622283 6.072630 7.774130 14.327308 36 H 6.288588 4.768522 4.187153 2.556015 9.727500 37 H 9.178072 8.872154 7.658043 3.343203 7.712817 38 H 11.132137 10.557939 9.423584 4.077959 5.630331 39 H 13.402811 12.626087 11.574116 5.823227 3.489776 40 H 12.676699 11.249729 10.566338 4.853729 3.493934 41 H 10.216877 8.837663 8.124671 2.467155 5.651795 42 H 4.205831 2.496016 2.051615 4.782183 11.988644 43 H 3.978650 3.229957 2.077296 4.560239 11.823920 11 12 13 14 15 11 C 0.000000 12 C 2.088645 0.000000 13 C 3.467474 2.520125 0.000000 14 C 4.330992 3.272045 1.549281 0.000000 15 C 4.198359 3.790287 2.563977 1.567063 0.000000 16 C 4.361059 3.989518 3.595618 2.568468 1.398673 17 C 4.867416 4.995452 4.741060 3.841129 2.401443 18 C 5.271257 5.756002 5.125855 4.371768 2.804712 19 C 5.096743 5.585693 4.445162 3.858662 2.417470 20 C 4.556103 4.672716 3.168343 2.590216 1.396024 21 C 5.682840 4.649878 2.496920 1.477423 2.430226 22 C 6.840455 5.523390 3.571534 2.570127 3.619489 23 C 8.826464 7.176230 5.632742 4.735201 5.849549 24 C 9.030548 7.606377 5.681776 4.794676 5.765506 25 C 10.394031 9.031166 7.000727 6.163561 7.039964 26 C 11.499857 9.996892 8.119394 7.298844 8.250208 27 C 12.766331 11.319984 9.355091 8.558426 9.445824 28 C 13.034531 11.762937 9.615596 8.842075 9.597967 29 C 12.076427 10.961231 8.697495 7.937207 8.585835 30 C 10.733311 9.591464 7.356624 6.563758 7.255404 31 C 14.408113 13.170732 10.987914 10.236580 10.951638 32 H 1.081690 3.132762 4.454921 5.288772 4.951646 33 H 3.148940 1.080258 2.850869 3.381204 4.184481 34 H 4.498816 3.755059 3.828738 2.794797 2.179706 35 H 6.069565 6.720094 6.201862 5.455653 3.889037 36 H 5.965893 5.261114 2.902431 2.194482 2.670809 37 H 9.649911 7.891536 6.543917 5.680934 6.811662 38 H 11.470450 9.829996 8.162500 7.346190 8.389832 39 H 13.632000 12.102812 10.235038 9.446168 10.378009 40 H 12.468828 11.503414 9.150416 8.430666 8.956680 41 H 10.031644 9.051991 6.722926 5.951967 6.518850 42 H 3.743885 3.333972 1.087954 2.176918 2.831339 43 H 4.104706 2.768078 1.092869 2.153068 3.496323 16 17 18 19 20 16 C 0.000000 17 C 1.387573 0.000000 18 C 2.433667 1.397491 0.000000 19 C 2.785685 2.384836 1.380370 0.000000 20 C 2.398503 2.733320 2.382984 1.367292 0.000000 21 C 3.548441 4.682942 4.984649 4.266898 2.996314 22 C 4.494201 5.664188 6.084842 5.479609 4.291074 23 C 6.437934 7.627373 8.225854 7.783683 6.662792 24 C 6.545543 7.628017 7.995174 7.386891 6.304946 25 C 7.850300 8.843074 9.089585 8.421798 7.417484 26 C 8.971428 9.999733 10.339779 9.741454 8.729495 27 C 10.196800 11.161935 11.410655 10.769243 9.813549 28 C 10.435470 11.299691 11.377482 10.643399 9.768232 29 C 9.495570 10.296322 10.259469 9.454522 8.620276 30 C 8.170199 9.028684 9.060420 8.272917 7.370188 31 C 11.795037 12.611077 12.627328 11.874378 11.051497 32 H 5.017487 5.265674 5.523429 5.421073 5.115260 33 H 4.317689 5.466218 6.373048 6.252802 5.256489 34 H 1.083467 2.129440 3.399284 3.867636 3.399500 35 H 3.399715 2.143744 1.089501 2.175448 3.386741 36 H 3.947034 4.862237 4.852937 3.900074 2.688267 37 H 7.294953 8.489587 9.166940 8.795941 7.691108 38 H 9.015503 10.111933 10.590374 10.079905 9.026007 39 H 11.077816 12.066749 12.376012 11.777119 10.810734 40 H 9.911800 10.615148 10.437714 9.569389 8.825404 41 H 7.505531 8.296393 8.214383 7.353494 6.488700 42 H 4.063243 5.021709 5.109008 4.182861 2.927396 43 H 4.460811 5.698697 6.167470 5.494477 4.181936 21 22 23 24 25 21 C 0.000000 22 C 1.383643 0.000000 23 C 3.796700 2.428545 0.000000 24 C 3.532332 2.226116 1.401923 0.000000 25 C 4.809558 3.607080 2.553887 1.471629 0.000000 26 C 6.029059 4.733761 3.021363 2.509162 1.401776 27 C 7.226914 5.990811 4.406413 3.778543 2.422305 28 C 7.420475 6.334861 5.219913 4.267630 2.796224 29 C 6.474367 5.549949 4.971427 3.758439 2.422630 30 C 5.108232 4.165322 3.795478 2.479388 1.402375 31 C 8.800230 7.748952 6.624634 5.697588 4.226202 32 H 6.612061 7.821804 9.865738 10.025142 11.369240 33 H 4.659087 5.284476 6.623848 7.226951 8.671835 34 H 3.876706 4.599036 6.246578 6.584285 7.953698 35 H 6.015930 7.073118 9.160500 8.896278 9.927876 36 H 1.085071 2.090019 4.463340 3.872166 4.928388 37 H 4.843027 3.491352 1.081531 2.237449 2.942773 38 H 6.213751 4.850420 2.716385 2.747994 2.167406 39 H 8.162761 6.880387 5.060797 4.654958 3.405965 40 H 6.954314 6.190966 5.916832 4.626486 3.406743 41 H 4.476332 3.774753 4.069024 2.668833 2.149250 42 H 2.699603 3.897514 6.106969 5.915022 7.108562 43 H 2.770222 3.488572 5.219595 5.391094 6.704606 26 27 28 29 30 26 C 0.000000 27 C 1.386062 0.000000 28 C 2.411142 1.401705 0.000000 29 C 2.791954 2.429155 1.402246 0.000000 30 C 2.417672 2.791251 2.410622 1.385325 0.000000 31 C 3.717671 2.451160 1.429979 2.453137 3.718145 32 H 12.506591 13.756795 13.976629 12.974896 11.645970 33 H 9.523792 10.875064 11.434092 10.742586 9.373684 34 H 8.959866 10.240857 10.620288 9.793849 8.448410 35 H 11.173614 12.197649 12.110689 10.976417 9.833153 36 H 6.257027 7.328235 7.315973 6.221888 4.923015 37 H 2.889088 4.222977 5.271843 5.309146 4.319070 38 H 1.084638 2.129569 3.386369 3.876465 3.408606 39 H 2.148020 1.084435 2.158422 3.411169 3.875672 40 H 3.876530 3.411091 2.158819 1.084590 2.148008 41 H 3.396646 3.875330 3.396993 2.146451 1.084142 42 H 8.312884 9.462534 9.572039 8.551677 7.265218 43 H 7.714793 8.964579 9.322546 8.511541 7.186704 31 32 33 34 35 31 C 0.000000 32 H 15.336340 0.000000 33 H 12.852563 4.164728 0.000000 34 H 12.006881 5.228068 3.859210 0.000000 35 H 13.316389 6.175993 7.359271 4.266126 0.000000 36 H 8.632975 6.800995 5.439510 4.512217 5.830594 37 H 6.603972 10.704597 7.233449 6.994463 10.085833 38 H 4.578828 12.506904 9.253292 8.874272 11.453344 39 H 2.672992 14.641581 11.592032 11.053625 13.164082 40 H 2.675688 13.317208 11.371803 10.310729 11.096119 41 H 4.596650 10.898660 8.945972 7.898041 8.974069 42 H 10.894809 4.586019 3.833266 4.531050 6.147146 43 H 10.696742 5.132066 2.763758 4.513767 7.250766 36 37 38 39 40 36 H 0.000000 37 H 5.541790 0.000000 38 H 6.614007 2.217540 0.000000 39 H 8.329998 4.665473 2.451831 0.000000 40 H 6.544038 6.334303 4.961005 4.305877 0.000000 41 H 4.112181 4.802406 4.302583 4.959761 2.479378 42 H 2.678963 7.081681 8.486267 10.395724 8.888414 43 H 3.316452 6.049730 7.677383 9.786825 9.042527 41 42 43 41 H 0.000000 42 H 6.525326 0.000000 43 H 6.673874 1.782276 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149724 0.0583453 0.0552112 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4233391599 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-76523.chk" B after Tr= 0.000059 -0.000035 0.000013 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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1763. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2173 415. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1763. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3329 243. Error on total polarization charges = 0.00859 SCF Done: E(RAPF) = -1753.54146661 A.U. after 6 cycles NFock= 6 Conv=0.43D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001281 0.000001051 -0.000001677 2 9 -0.000001692 -0.000000136 0.000000831 3 9 -0.000002295 0.000000455 -0.000001102 4 8 0.000002673 0.000003802 0.000000286 5 1 -0.000003518 -0.000000865 -0.000000578 6 7 0.000001328 0.000001437 0.000000135 7 7 -0.000001383 0.000001455 0.000001387 8 7 0.000000686 0.000001501 -0.000000549 9 7 -0.000000802 0.000001169 0.000003930 10 7 0.000002218 -0.000000489 -0.000000918 11 6 -0.000002960 -0.000003718 -0.000000419 12 6 -0.000003326 0.000000272 -0.000000968 13 6 0.000002188 0.000002329 -0.000001995 14 6 -0.000001311 -0.000007508 0.000000912 15 6 -0.000003317 0.000004111 -0.000004183 16 6 -0.000000772 -0.000003261 0.000002221 17 6 0.000000209 0.000001428 0.000001930 18 6 -0.000001564 -0.000000656 0.000000010 19 6 -0.000002836 -0.000001762 -0.000001674 20 6 0.000002537 -0.000000389 0.000002432 21 6 0.000000526 0.000002608 0.000002528 22 6 0.000000615 -0.000003560 -0.000002587 23 6 -0.000000055 -0.000001257 0.000002531 24 6 0.000001816 0.000001641 -0.000003796 25 6 0.000001457 -0.000000698 -0.000000029 26 6 0.000000403 0.000001150 0.000002618 27 6 0.000002247 -0.000001014 -0.000002420 28 6 0.000001343 0.000000956 0.000000406 29 6 0.000001427 -0.000001610 -0.000000478 30 6 0.000000340 0.000001740 0.000001170 31 6 0.000001061 0.000000789 0.000002004 32 1 -0.000001310 0.000000350 -0.000000557 33 1 -0.000000322 -0.000000661 -0.000001482 34 1 -0.000000159 -0.000000564 -0.000001192 35 1 -0.000000668 0.000000492 0.000000275 36 1 -0.000000093 -0.000000480 0.000000443 37 1 0.000000885 0.000000172 0.000000481 38 1 0.000001430 -0.000000554 -0.000000010 39 1 0.000001704 -0.000000226 0.000000817 40 1 0.000000879 0.000000587 0.000000393 41 1 0.000000632 -0.000000048 0.000000148 42 1 -0.000001588 0.000000455 -0.000000210 43 1 0.000000085 -0.000000493 -0.000001063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007508 RMS 0.000001794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003410 RMS 0.000000824 Search for a local minimum. Step number 22 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 DE= -1.39D-09 DEPred=-1.41D-09 R= 9.81D-01 Trust test= 9.81D-01 RLast= 3.66D-04 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00058 0.00294 0.00335 0.00653 0.01115 Eigenvalues --- 0.01201 0.01508 0.01529 0.01689 0.01786 Eigenvalues --- 0.01805 0.01846 0.02010 0.02044 0.02063 Eigenvalues --- 0.02064 0.02123 0.02127 0.02132 0.02169 Eigenvalues --- 0.02172 0.02199 0.02206 0.02212 0.02249 Eigenvalues --- 0.02297 0.02320 0.02386 0.02472 0.02510 Eigenvalues --- 0.02524 0.03448 0.03742 0.04622 0.05000 Eigenvalues --- 0.05532 0.06168 0.06455 0.07145 0.07488 Eigenvalues --- 0.07701 0.08356 0.09520 0.12114 0.12881 Eigenvalues --- 0.15421 0.15749 0.15928 0.15979 0.15987 Eigenvalues --- 0.16002 0.16005 0.16008 0.16023 0.16161 Eigenvalues --- 0.16232 0.16701 0.19089 0.21329 0.22046 Eigenvalues --- 0.22498 0.22989 0.23537 0.23661 0.23844 Eigenvalues --- 0.23924 0.24077 0.24323 0.24902 0.25030 Eigenvalues --- 0.25051 0.25076 0.25588 0.25840 0.26093 Eigenvalues --- 0.27693 0.27992 0.31979 0.32577 0.34296 Eigenvalues --- 0.34528 0.34768 0.34954 0.35182 0.35315 Eigenvalues --- 0.35362 0.35396 0.35449 0.35526 0.35708 Eigenvalues --- 0.35820 0.35878 0.36498 0.37228 0.39549 Eigenvalues --- 0.40515 0.40872 0.41169 0.41733 0.42369 Eigenvalues --- 0.43268 0.44049 0.44566 0.45440 0.46152 Eigenvalues --- 0.46365 0.46537 0.46714 0.47136 0.48685 Eigenvalues --- 0.49105 0.51172 0.51461 0.51967 0.52182 Eigenvalues --- 0.53924 0.54622 0.55405 0.56153 0.57277 Eigenvalues --- 0.60635 0.66612 1.26493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-4.90780307D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.76275592D-04 Quartic linear search produced a step of 0.10698. Iteration 1 RMS(Cart)= 0.00003669 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35172 -0.00000 -0.00000 -0.00001 -0.00001 3.35171 R2 3.19143 0.00000 -0.00000 0.00000 0.00000 3.19143 R3 2.54395 -0.00000 0.00000 0.00000 0.00000 2.54395 R4 2.58844 -0.00000 -0.00000 -0.00001 -0.00001 2.58843 R5 1.82715 0.00000 0.00000 0.00001 0.00001 1.82716 R6 2.66268 -0.00000 -0.00000 -0.00001 -0.00001 2.66267 R7 2.56906 -0.00000 -0.00000 -0.00000 -0.00000 2.56906 R8 2.49481 -0.00000 0.00000 0.00000 0.00000 2.49481 R9 2.55550 -0.00000 0.00000 -0.00000 -0.00000 2.55550 R10 2.49585 0.00000 0.00000 0.00000 0.00000 2.49586 R11 2.54658 0.00000 -0.00000 0.00000 -0.00000 2.54658 R12 2.72388 -0.00000 0.00000 -0.00000 -0.00000 2.72388 R13 2.53408 0.00000 0.00000 0.00000 0.00000 2.53408 R14 2.53331 -0.00000 -0.00000 -0.00000 -0.00000 2.53331 R15 2.19714 -0.00000 -0.00000 -0.00000 -0.00000 2.19714 R16 2.04410 -0.00000 0.00000 0.00000 0.00000 2.04410 R17 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92772 0.00000 0.00000 0.00001 0.00001 2.92772 R19 2.05594 0.00000 0.00000 0.00000 0.00000 2.05594 R20 2.06522 0.00000 0.00000 0.00000 0.00000 2.06522 R21 2.96132 0.00000 -0.00000 0.00001 0.00001 2.96133 R22 2.79192 0.00000 -0.00000 0.00000 -0.00000 2.79192 R23 2.64311 0.00000 -0.00000 0.00000 -0.00000 2.64311 R24 2.63810 -0.00000 -0.00000 -0.00000 -0.00000 2.63810 R25 2.62213 0.00000 0.00000 0.00000 0.00000 2.62213 R26 2.04746 0.00000 0.00000 0.00000 0.00000 2.04746 R27 2.64087 -0.00000 -0.00000 -0.00000 -0.00000 2.64087 R28 2.60852 -0.00000 -0.00000 -0.00000 -0.00000 2.60852 R29 2.05886 0.00000 0.00000 0.00000 0.00000 2.05886 R30 2.58381 0.00000 0.00000 0.00000 0.00000 2.58381 R31 2.61471 -0.00000 0.00000 -0.00000 -0.00000 2.61471 R32 2.05049 -0.00000 0.00000 -0.00000 -0.00000 2.05049 R33 2.64925 0.00000 0.00000 0.00000 0.00000 2.64925 R34 2.04380 0.00000 0.00000 0.00000 0.00000 2.04380 R35 2.78098 0.00000 -0.00000 -0.00000 -0.00000 2.78097 R36 2.64897 0.00000 -0.00000 0.00000 0.00000 2.64897 R37 2.65010 0.00000 -0.00000 0.00000 -0.00000 2.65010 R38 2.61928 -0.00000 0.00000 -0.00000 -0.00000 2.61928 R39 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R40 2.64884 0.00000 -0.00000 0.00000 0.00000 2.64884 R41 2.04928 0.00000 0.00000 0.00000 0.00000 2.04929 R42 2.64986 -0.00000 -0.00000 -0.00000 -0.00000 2.64986 R43 2.70227 0.00000 0.00000 0.00000 0.00000 2.70227 R44 2.61789 -0.00000 0.00000 -0.00000 0.00000 2.61789 R45 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R46 2.04873 -0.00000 0.00000 0.00000 0.00000 2.04873 A1 1.55407 -0.00000 0.00000 0.00000 0.00000 1.55408 A2 1.90395 0.00000 -0.00000 -0.00000 -0.00000 1.90395 A3 1.78736 -0.00000 0.00000 -0.00000 -0.00000 1.78736 A4 1.78523 -0.00000 -0.00000 -0.00000 -0.00000 1.78522 A5 1.91534 0.00000 0.00000 0.00000 0.00000 1.91534 A6 2.11169 -0.00000 0.00000 0.00000 0.00000 2.11169 A7 2.25562 -0.00000 -0.00000 -0.00000 -0.00000 2.25562 A8 1.95879 -0.00000 -0.00000 -0.00000 -0.00000 1.95879 A9 2.01111 0.00000 0.00000 0.00000 0.00000 2.01111 A10 2.15108 -0.00000 -0.00000 -0.00000 -0.00000 2.15108 A11 2.12097 -0.00000 0.00000 -0.00000 -0.00000 2.12097 A12 1.92573 -0.00000 -0.00000 -0.00000 -0.00000 1.92573 A13 2.21572 -0.00000 -0.00000 -0.00001 -0.00001 2.21571 A14 2.14173 0.00000 0.00000 0.00001 0.00001 2.14174 A15 1.96064 -0.00000 0.00000 -0.00000 -0.00000 1.96064 A16 1.87779 0.00000 -0.00000 0.00000 0.00000 1.87779 A17 1.90825 -0.00000 -0.00000 -0.00001 -0.00001 1.90825 A18 1.92052 -0.00000 -0.00000 -0.00000 -0.00000 1.92051 A19 1.88329 0.00000 0.00000 0.00000 0.00000 1.88329 A20 1.91324 0.00000 0.00000 0.00001 0.00001 1.91324 A21 1.83656 0.00000 0.00000 0.00001 0.00001 1.83657 A22 1.95189 -0.00000 -0.00000 -0.00000 -0.00001 1.95188 A23 1.95713 0.00000 0.00000 0.00000 0.00000 1.95713 A24 1.93245 -0.00000 -0.00000 -0.00001 -0.00002 1.93243 A25 1.93989 -0.00000 -0.00000 -0.00001 -0.00001 1.93988 A26 1.84808 0.00000 0.00001 0.00001 0.00002 1.84809 A27 2.09262 -0.00000 -0.00000 -0.00001 -0.00001 2.09261 A28 2.12556 0.00000 0.00000 0.00000 0.00000 2.12556 A29 2.06364 0.00000 0.00000 0.00001 0.00001 2.06364 A30 2.07797 -0.00000 0.00000 -0.00000 -0.00000 2.07796 A31 2.13508 0.00000 0.00000 0.00001 0.00001 2.13509 A32 2.06842 0.00000 -0.00000 -0.00000 -0.00000 2.06842 A33 2.06561 -0.00000 -0.00000 -0.00000 -0.00000 2.06561 A34 2.09008 -0.00000 0.00000 -0.00000 -0.00000 2.09008 A35 2.12603 0.00000 0.00000 0.00000 0.00000 2.12604 A36 2.06471 -0.00000 -0.00000 -0.00001 -0.00001 2.06471 A37 2.06920 0.00000 0.00000 0.00001 0.00001 2.06921 A38 2.14753 -0.00000 0.00000 -0.00000 -0.00000 2.14753 A39 2.09940 0.00000 0.00000 0.00001 0.00001 2.09941 A40 2.05636 0.00000 0.00000 0.00001 0.00001 2.05638 A41 2.09590 -0.00000 0.00000 0.00000 0.00000 2.09590 A42 2.13017 -0.00000 -0.00000 -0.00001 -0.00001 2.13015 A43 2.23129 -0.00000 0.00000 -0.00000 -0.00000 2.23129 A44 2.04204 0.00000 0.00000 0.00001 0.00001 2.04204 A45 2.00983 -0.00000 -0.00000 -0.00000 -0.00000 2.00982 A46 1.96597 0.00000 0.00000 0.00000 0.00000 1.96597 A47 2.19052 0.00000 0.00000 0.00000 0.00000 2.19052 A48 2.12546 -0.00000 -0.00000 -0.00001 -0.00001 2.12546 A49 1.94828 -0.00000 -0.00000 -0.00000 -0.00000 1.94827 A50 2.09913 0.00000 -0.00000 0.00000 0.00000 2.09913 A51 2.23575 0.00000 0.00000 0.00000 0.00000 2.23575 A52 1.99760 0.00000 -0.00000 0.00000 0.00000 1.99761 A53 2.09659 -0.00000 -0.00000 -0.00000 -0.00000 2.09658 A54 2.18895 -0.00000 0.00000 -0.00000 -0.00000 2.18895 A55 2.12328 -0.00000 0.00000 -0.00000 -0.00000 2.12328 A56 2.08081 0.00000 0.00000 0.00000 0.00000 2.08081 A57 2.07910 -0.00000 -0.00000 -0.00000 -0.00000 2.07910 A58 2.10586 0.00000 0.00000 0.00000 0.00000 2.10587 A59 2.10805 -0.00000 -0.00000 -0.00000 -0.00000 2.10805 A60 2.06926 0.00000 0.00000 0.00000 0.00000 2.06926 A61 2.08989 0.00000 0.00000 0.00000 0.00000 2.08989 A62 2.09968 -0.00000 0.00000 0.00000 0.00000 2.09968 A63 2.09362 -0.00000 -0.00000 -0.00000 -0.00000 2.09362 A64 2.09563 -0.00000 -0.00000 -0.00000 -0.00000 2.09562 A65 2.09271 0.00000 0.00000 0.00000 0.00000 2.09272 A66 2.09484 -0.00000 -0.00000 -0.00000 -0.00000 2.09484 A67 2.08938 0.00000 0.00000 0.00000 0.00000 2.08938 A68 2.09326 -0.00000 -0.00000 -0.00000 -0.00000 2.09326 A69 2.10054 -0.00000 0.00000 -0.00000 -0.00000 2.10054 A70 2.10651 -0.00000 -0.00000 -0.00000 -0.00000 2.10651 A71 2.07810 0.00000 0.00000 0.00000 0.00000 2.07810 A72 2.09858 0.00000 -0.00000 0.00000 0.00000 2.09858 A73 3.14116 0.00000 0.00000 0.00000 0.00000 3.14117 A74 3.14139 0.00000 -0.00000 0.00000 0.00000 3.14140 D1 -0.00601 0.00000 -0.00000 0.00001 0.00000 -0.00601 D2 3.08279 -0.00000 0.00000 0.00001 0.00001 3.08280 D3 0.00033 -0.00000 0.00000 -0.00001 -0.00000 0.00033 D4 3.13427 -0.00000 0.00000 -0.00000 -0.00000 3.13427 D5 -2.88657 0.00000 0.00000 0.00001 0.00002 -2.88656 D6 -0.78744 -0.00000 0.00000 0.00000 0.00000 -0.78744 D7 1.28555 0.00000 0.00001 0.00002 0.00002 1.28557 D8 0.00246 0.00000 -0.00000 0.00002 0.00002 0.00248 D9 3.13679 0.00000 -0.00000 0.00001 0.00001 3.13680 D10 -0.00471 -0.00000 0.00000 -0.00003 -0.00003 -0.00474 D11 3.13787 -0.00000 -0.00000 -0.00000 -0.00000 3.13787 D12 -0.00370 -0.00000 0.00000 -0.00002 -0.00002 -0.00372 D13 -3.11326 0.00000 0.00000 -0.00000 0.00000 -3.11326 D14 0.00075 -0.00000 0.00000 -0.00000 -0.00000 0.00075 D15 -3.13372 0.00000 -0.00000 0.00001 0.00001 -3.13371 D16 0.00559 0.00000 -0.00000 0.00004 0.00003 0.00562 D17 -3.13694 0.00000 -0.00000 0.00001 0.00001 -3.13693 D18 3.11173 0.00000 -0.00001 0.00002 0.00001 3.11174 D19 -0.03080 -0.00000 -0.00000 -0.00001 -0.00001 -0.03082 D20 1.78397 -0.00000 0.00000 0.00000 0.00000 1.78397 D21 -0.33233 0.00000 0.00000 0.00000 0.00001 -0.33232 D22 -2.40897 -0.00000 0.00000 -0.00000 0.00000 -2.40897 D23 -1.31869 0.00000 0.00000 0.00002 0.00003 -1.31867 D24 2.84819 0.00000 0.00000 0.00003 0.00003 2.84822 D25 0.77155 0.00000 0.00000 0.00002 0.00003 0.77158 D26 0.01023 -0.00000 0.00000 -0.00000 -0.00000 0.01022 D27 -3.08081 0.00000 -0.00000 -0.00000 -0.00001 -3.08082 D28 -0.01017 -0.00000 0.00000 -0.00000 -0.00000 -0.01017 D29 3.14140 0.00000 -0.00000 0.00000 0.00000 3.14140 D30 1.13873 -0.00000 -0.00000 -0.00001 -0.00001 1.13872 D31 -0.97319 0.00000 -0.00000 -0.00000 -0.00000 -0.97319 D32 -3.02213 -0.00000 -0.00001 -0.00000 -0.00001 -3.02214 D33 -3.05282 -0.00000 -0.00001 -0.00001 -0.00001 -3.05284 D34 1.11845 0.00000 -0.00000 0.00000 -0.00000 1.11844 D35 -0.93050 -0.00000 -0.00001 -0.00000 -0.00001 -0.93051 D36 -0.96598 0.00000 -0.00000 -0.00000 -0.00001 -0.96599 D37 -3.07790 0.00000 -0.00000 0.00001 0.00000 -3.07789 D38 1.15635 0.00000 -0.00001 0.00000 -0.00000 1.15634 D39 -0.04638 -0.00000 -0.00001 -0.00001 -0.00002 -0.04640 D40 -3.13058 0.00000 -0.00001 -0.00001 -0.00001 -3.13060 D41 1.99576 0.00000 -0.00001 -0.00001 -0.00002 1.99574 D42 -1.08844 0.00000 -0.00001 -0.00001 -0.00002 -1.08846 D43 -2.18295 -0.00000 -0.00001 -0.00002 -0.00003 -2.18298 D44 1.01603 -0.00000 -0.00001 -0.00002 -0.00003 1.01601 D45 0.10692 0.00000 0.00000 0.00000 0.00000 0.10692 D46 -3.02585 0.00000 0.00000 -0.00000 0.00000 -3.02585 D47 -1.94341 -0.00000 0.00000 -0.00000 -0.00000 -1.94341 D48 1.20700 -0.00000 0.00000 -0.00001 -0.00000 1.20700 D49 2.24014 0.00000 0.00000 0.00001 0.00001 2.24016 D50 -0.89262 0.00000 0.00000 0.00001 0.00001 -0.89262 D51 -3.10892 0.00000 -0.00000 0.00000 -0.00000 -3.10892 D52 -0.03115 -0.00000 -0.00000 -0.00002 -0.00002 -0.03117 D53 -0.02270 -0.00000 -0.00000 -0.00000 -0.00000 -0.02270 D54 3.05507 -0.00000 -0.00000 -0.00002 -0.00002 3.05505 D55 0.05872 -0.00000 0.00000 -0.00002 -0.00002 0.05870 D56 -3.12453 -0.00000 0.00000 -0.00000 0.00000 -3.12452 D57 -3.02640 -0.00000 0.00000 -0.00002 -0.00002 -3.02641 D58 0.07354 -0.00000 0.00000 0.00000 0.00000 0.07355 D59 3.14094 0.00000 -0.00000 0.00000 -0.00000 3.14094 D60 -0.05876 0.00000 0.00000 0.00001 0.00001 -0.05875 D61 0.06072 0.00000 -0.00000 0.00002 0.00001 0.06073 D62 -3.13898 0.00000 -0.00000 0.00002 0.00002 -3.13895 D63 -3.11006 -0.00000 0.00000 -0.00000 -0.00000 -3.11007 D64 0.09297 -0.00000 0.00000 -0.00001 -0.00001 0.09296 D65 0.09043 -0.00000 -0.00000 -0.00001 -0.00001 0.09042 D66 -2.98972 -0.00000 -0.00000 -0.00002 -0.00002 -2.98974 D67 -0.03952 0.00000 0.00000 0.00001 0.00001 -0.03951 D68 3.03769 0.00000 0.00000 0.00002 0.00002 3.03771 D69 3.05694 0.00000 -0.00000 0.00001 0.00001 3.05695 D70 -0.04208 0.00000 -0.00000 -0.00000 -0.00001 -0.04209 D71 0.07944 0.00000 -0.00001 -0.00000 -0.00001 0.07943 D72 -3.11947 0.00000 -0.00000 -0.00000 -0.00000 -3.11947 D73 -3.07084 0.00000 -0.00001 0.00000 -0.00001 -3.07084 D74 0.01344 0.00000 -0.00000 0.00000 -0.00000 0.01344 D75 0.00548 0.00000 -0.00000 0.00001 0.00000 0.00548 D76 3.13648 0.00000 -0.00000 0.00000 0.00000 3.13649 D77 -3.12771 0.00000 -0.00000 -0.00000 -0.00000 -3.12771 D78 0.00330 -0.00000 0.00000 -0.00000 -0.00000 0.00330 D79 -3.07982 -0.00000 -0.00001 -0.00001 -0.00002 -3.07984 D80 0.06178 -0.00000 -0.00001 -0.00001 -0.00002 0.06176 D81 0.07291 -0.00000 -0.00001 -0.00001 -0.00002 0.07289 D82 -3.06868 -0.00000 -0.00001 -0.00001 -0.00002 -3.06869 D83 -3.13895 0.00000 -0.00000 0.00000 0.00000 -3.13895 D84 0.00806 0.00000 -0.00000 0.00000 0.00000 0.00806 D85 0.00264 -0.00000 -0.00000 -0.00000 -0.00000 0.00263 D86 -3.13354 -0.00000 -0.00000 -0.00000 -0.00000 -3.13354 D87 3.13923 -0.00000 -0.00000 -0.00000 -0.00000 3.13923 D88 -0.00122 -0.00000 -0.00000 -0.00000 -0.00000 -0.00122 D89 -0.00236 0.00000 0.00000 0.00000 0.00000 -0.00236 D90 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D91 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D92 -3.14075 0.00000 -0.00000 0.00000 0.00000 -3.14075 D93 3.13532 0.00000 0.00000 0.00000 0.00000 3.13533 D94 -0.00445 0.00000 0.00000 0.00000 0.00000 -0.00445 D95 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D96 3.14130 -0.00000 -0.00000 -0.00000 -0.00000 3.14129 D97 3.13878 -0.00000 0.00000 0.00000 0.00000 3.13878 D98 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00211 D99 0.00128 -0.00000 -0.00000 -0.00000 -0.00000 0.00127 D100 -3.14101 -0.00000 -0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D102 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D103 0.00042 -0.00000 -0.00000 -0.00000 -0.00000 0.00042 D104 3.14086 0.00000 -0.00000 0.00000 0.00000 3.14086 D105 -3.14047 0.00000 -0.00000 0.00000 0.00000 -3.14047 D106 -0.00004 0.00000 -0.00000 0.00000 0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-3.875811D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189126 5.348776 7.722791 2 9 0 -0.345470 7.423423 1.452464 3 9 0 2.948332 10.165683 4.809973 4 8 0 2.718556 5.927427 5.037904 5 1 0 1.770820 5.741475 4.992165 6 7 0 5.181599 6.079592 1.631553 7 7 0 4.919052 8.144100 2.521529 8 7 0 4.750308 7.192580 3.467508 9 7 0 1.878834 7.720683 8.748996 10 7 0 -0.095736 9.158469 15.950878 11 6 0 5.175222 7.425939 1.443103 12 6 0 4.906209 5.971937 2.918210 13 6 0 4.411867 7.545772 4.823382 14 6 0 2.910812 7.319997 5.133455 15 6 0 2.010873 8.103659 4.117734 16 6 0 1.194624 7.402394 3.224286 17 6 0 0.434485 8.112730 2.306152 18 6 0 0.408978 9.509941 2.294904 19 6 0 1.248555 10.186728 3.156579 20 6 0 2.045512 9.496301 4.027017 21 6 0 2.558701 7.840116 6.470718 22 6 0 2.200639 7.117796 7.595223 23 6 0 1.755466 5.497125 9.348241 24 6 0 1.636425 6.840597 9.730734 25 6 0 1.267189 7.315453 11.073815 26 6 0 1.078149 6.427470 12.141863 27 6 0 0.727478 6.897155 13.397885 28 6 0 0.560972 8.273580 13.604057 29 6 0 0.749921 9.170864 12.543175 30 6 0 1.099983 8.690657 11.291782 31 6 0 0.198863 8.761905 14.898376 32 1 0 5.370823 7.891833 0.486684 33 1 0 4.811373 5.058975 3.487827 34 1 0 1.176792 6.319855 3.183127 35 1 0 -0.311627 10.012519 1.650578 36 1 0 2.570910 8.917490 6.599148 37 1 0 1.598781 4.614576 9.953442 38 1 0 1.207740 5.359300 12.005255 39 1 0 0.583440 6.205114 14.220279 40 1 0 0.621038 10.235497 12.705297 41 1 0 1.247531 9.376687 10.465370 42 1 0 4.667994 8.593779 4.963838 43 1 0 4.993860 6.930052 5.513700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.074273 0.000000 3 F 5.680097 5.444445 0.000000 4 O 2.797097 4.947893 4.250596 0.000000 5 H 2.790253 4.453888 4.581850 0.966889 0.000000 6 N 6.825846 5.690909 5.637905 4.206300 4.800151 7 N 6.505342 5.420099 3.634214 4.010981 4.667764 8 N 5.297801 5.484582 3.726751 2.862651 3.647962 9 N 2.602945 7.633824 4.757915 4.206317 4.247671 10 N 9.350709 14.603998 11.593127 11.724029 11.629843 11 C 7.257125 5.520701 4.878632 4.604709 5.198386 12 C 5.554716 5.642282 4.999956 3.046459 3.766307 13 C 4.263091 5.831836 3.001008 2.352098 3.202984 14 C 3.333348 4.915665 2.864259 1.409023 1.952249 15 C 4.540660 3.621980 2.368537 2.466478 2.530251 16 C 5.044099 2.347698 3.636710 2.790539 2.493201 17 C 6.329154 1.346201 4.099166 4.177919 3.824044 18 C 7.067261 2.373278 3.633716 5.068788 4.830235 19 C 6.718687 3.616735 2.371370 4.882821 4.837604 20 C 5.557098 4.079453 1.369736 3.769847 3.886603 21 C 2.812659 5.812978 2.884120 2.395180 2.685362 22 C 1.773651 6.656543 4.195984 2.867943 2.975721 23 C 1.688832 8.394514 6.619233 4.437534 4.362951 24 C 2.561805 8.532136 6.082038 4.901789 4.866227 25 C 3.993388 9.756163 7.084192 6.361234 6.302183 26 C 4.682526 10.829676 8.439694 7.308024 7.215855 27 C 6.061401 12.005051 9.453449 8.648354 8.548700 28 C 6.767175 12.214975 9.306743 9.139944 9.057592 29 C 6.317893 11.280838 8.100932 8.409786 8.355878 30 C 5.009202 10.025338 6.899706 7.026109 6.988052 31 C 8.191435 13.523327 10.550168 10.564659 10.475068 32 H 8.303710 5.816196 5.452494 5.622012 6.154951 33 H 4.989497 6.027134 5.594414 2.745329 3.460318 34 H 4.751459 2.555453 4.536009 2.443611 1.989977 35 H 8.054567 2.596885 4.542309 6.110972 5.809011 36 H 3.760858 6.101301 2.213952 3.376353 3.648234 37 H 2.421437 9.161679 7.687090 5.209605 5.090556 38 H 4.393486 10.864366 8.826271 7.151874 7.046030 39 H 6.747510 12.859403 10.480109 9.431428 9.315734 40 H 7.152923 11.639078 8.231483 9.041458 9.000590 41 H 4.963104 9.358705 5.958083 6.596870 6.591249 42 H 4.928149 6.231717 2.334908 3.303820 4.065717 43 H 3.904748 6.726477 3.892136 2.531530 3.474579 6 7 8 9 10 6 N 0.000000 7 N 2.263445 0.000000 8 N 2.189859 1.352310 0.000000 9 N 8.016198 6.942878 6.034763 0.000000 10 N 15.568327 14.370959 13.534526 7.604818 0.000000 11 C 1.359487 1.320750 2.081640 8.020544 15.532553 12 C 1.320195 2.208125 1.347591 6.798616 14.318655 13 C 3.595823 2.431823 1.441417 4.675179 12.113647 14 C 4.354123 3.396223 2.485026 3.781226 11.376993 15 C 4.509040 3.317682 2.959284 4.648945 12.065393 16 C 4.492502 3.862041 3.570163 5.576009 12.911815 17 C 5.208054 4.489846 4.563086 6.614385 13.695009 18 C 5.914831 4.717801 5.058884 6.856911 13.669817 19 C 5.887538 4.248314 4.617778 6.144409 12.905755 20 C 5.219884 3.514566 3.596679 5.047542 12.119304 21 C 5.778975 4.610830 3.773819 2.380554 9.932650 22 C 6.747544 5.846832 4.852260 1.340979 8.902508 23 C 8.463151 7.976137 6.813711 2.306193 7.773494 24 C 8.873788 8.027914 7.003439 1.340568 6.860255 25 C 10.295934 9.336185 8.366787 2.437848 5.388879 26 C 11.288310 10.500009 9.450639 3.718204 4.831662 27 C 12.607702 11.722597 10.718340 4.859628 3.508418 28 C 13.019394 11.909327 11.021285 5.061035 2.592655 29 C 12.176175 10.902720 10.113577 4.215835 3.511086 30 C 10.807279 9.581302 8.762897 2.830763 4.832780 31 C 14.423281 13.260777 12.403353 6.459204 1.162675 32 H 2.151917 2.099603 3.123989 8.971571 16.450804 33 H 2.150461 3.234707 2.134575 6.585163 14.007612 34 H 4.301579 4.215459 3.689516 5.782221 13.141252 35 H 6.756020 5.622237 6.072600 7.774199 14.327407 36 H 6.288590 4.768531 4.187154 2.556005 9.727483 37 H 9.178055 8.872151 7.658039 3.343205 7.712820 38 H 11.132118 10.557936 9.423578 4.077955 5.630335 39 H 13.402792 12.626082 11.574107 5.823223 3.489779 40 H 12.676674 11.249711 10.566312 4.853726 3.493931 41 H 10.216850 8.837643 8.124643 2.467150 5.651795 42 H 4.205834 2.496019 2.051618 4.782168 11.988622 43 H 3.978642 3.229953 2.077291 4.560222 11.823896 11 12 13 14 15 11 C 0.000000 12 C 2.088643 0.000000 13 C 3.467472 2.520122 0.000000 14 C 4.330990 3.272030 1.549285 0.000000 15 C 4.198340 3.790259 2.563971 1.567069 0.000000 16 C 4.361001 3.989455 3.595597 2.568466 1.398673 17 C 4.867353 4.995390 4.741040 3.841128 2.401440 18 C 5.271215 5.755959 5.125845 4.371773 2.804712 19 C 5.096732 5.585670 4.445158 3.858663 2.417463 20 C 4.556105 4.672706 3.168343 2.590221 1.396023 21 C 5.682837 4.649860 2.496914 1.477423 2.430247 22 C 6.840444 5.523364 3.571525 2.570124 3.619512 23 C 8.826453 7.176206 5.632741 4.735199 5.849569 24 C 9.030534 7.606349 5.681765 4.794670 5.765527 25 C 10.394015 9.031135 7.000711 6.163554 7.039985 26 C 11.499844 9.996866 8.119386 7.298839 8.250226 27 C 12.766317 11.319956 9.355080 8.558420 9.445843 28 C 13.034516 11.762907 9.615578 8.842069 9.597990 29 C 12.076409 10.961196 8.697470 7.937199 8.585860 30 C 10.733292 9.591429 7.356598 6.563750 7.255429 31 C 14.408099 13.170702 10.987897 10.236574 10.951662 32 H 1.081691 3.132760 4.454920 5.288774 4.951632 33 H 3.148937 1.080259 2.850872 3.381189 4.184457 34 H 4.498728 3.754967 3.828710 2.794796 2.179710 35 H 6.069510 6.720045 6.201849 5.455660 3.889038 36 H 5.965901 5.261104 2.902426 2.194488 2.670838 37 H 9.649900 7.891514 6.543919 5.680933 6.811681 38 H 11.470439 9.829974 8.162498 7.346184 8.389845 39 H 13.631988 12.102788 10.235032 9.446163 10.378027 40 H 12.468810 11.503378 9.150387 8.430658 8.956707 41 H 10.031623 9.051954 6.722893 5.951957 6.518878 42 H 3.743889 3.333976 1.087955 2.176919 2.831324 43 H 4.104699 2.768075 1.092870 2.153075 3.496324 16 17 18 19 20 16 C 0.000000 17 C 1.387574 0.000000 18 C 2.433669 1.397488 0.000000 19 C 2.785679 2.384828 1.380368 0.000000 20 C 2.398506 2.733323 2.382991 1.367294 0.000000 21 C 3.548468 4.682972 4.984681 4.266918 2.996328 22 C 4.494236 5.664228 6.084882 5.479632 4.291089 23 C 6.437967 7.627412 8.225892 7.783702 6.662804 24 C 6.545584 7.628067 7.995223 7.386917 6.304958 25 C 7.850346 8.843131 9.089642 8.421828 7.417496 26 C 8.971467 9.999781 10.339827 9.741478 8.729504 27 C 10.196843 11.161989 11.410709 10.769269 9.813558 28 C 10.435522 11.299758 11.377550 10.643435 9.768244 29 C 9.495628 10.296398 10.259546 9.454565 8.620291 30 C 8.170255 9.028756 9.060493 8.272958 7.370203 31 C 11.795091 12.611148 12.627399 11.874416 11.051510 32 H 5.017435 5.265614 5.523390 5.421068 5.115268 33 H 4.317631 5.466162 6.373009 6.252780 5.256479 34 H 1.083468 2.129439 3.399283 3.867630 3.399504 35 H 3.399721 2.143748 1.089501 2.175444 3.386746 36 H 3.947072 4.862281 4.852986 3.900112 2.688294 37 H 7.294985 8.489624 9.166975 8.795958 7.691119 38 H 9.015532 10.111968 10.590409 10.079920 9.026013 39 H 11.077855 12.066798 12.376061 11.777142 10.810742 40 H 9.911863 10.615232 10.437801 9.569439 8.825422 41 H 7.505593 8.296473 8.214466 7.353542 6.488718 42 H 4.063217 5.021683 5.108990 4.182850 2.927386 43 H 4.460798 5.698684 6.167464 5.494476 4.181939 21 22 23 24 25 21 C 0.000000 22 C 1.383643 0.000000 23 C 3.796701 2.428544 0.000000 24 C 3.532327 2.226114 1.401924 0.000000 25 C 4.809551 3.607076 2.553887 1.471628 0.000000 26 C 6.029054 4.733759 3.021361 2.509161 1.401776 27 C 7.226908 5.990807 4.406411 3.778542 2.422305 28 C 7.420468 6.334858 5.219913 4.267631 2.796225 29 C 6.474358 5.549946 4.971427 3.758439 2.422630 30 C 5.108223 4.165319 3.795479 2.479388 1.402374 31 C 8.800224 7.748951 6.624636 5.697590 4.226205 32 H 6.612062 7.821799 9.865730 10.025133 11.369229 33 H 4.659068 5.284446 6.623820 7.226919 8.671802 34 H 3.876740 4.599083 6.246629 6.584344 7.953762 35 H 6.015968 7.073169 9.160550 8.896343 9.927952 36 H 1.085071 2.090015 4.463335 3.872154 4.928372 37 H 4.843028 3.491352 1.081531 2.237451 2.942775 38 H 6.213746 4.850416 2.716380 2.747991 2.167406 39 H 8.162756 6.880384 5.060795 4.654957 3.405965 40 H 6.954305 6.190965 5.916834 4.626486 3.406743 41 H 4.476322 3.774751 4.069026 2.668835 2.149250 42 H 2.699595 3.897506 6.106969 5.915011 7.108545 43 H 2.770216 3.488562 5.219596 5.391080 6.704587 26 27 28 29 30 26 C 0.000000 27 C 1.386061 0.000000 28 C 2.411142 1.401705 0.000000 29 C 2.791952 2.429153 1.402245 0.000000 30 C 2.417671 2.791250 2.410623 1.385326 0.000000 31 C 3.717673 2.451163 1.429981 2.453137 3.718146 32 H 12.506583 13.756786 13.976619 12.974885 11.645958 33 H 9.523764 10.875033 11.434059 10.742549 9.373646 34 H 8.959925 10.240919 10.620360 9.793925 8.448484 35 H 11.173680 12.197723 12.110781 10.976518 9.833249 36 H 6.257014 7.328220 7.315956 6.221869 4.922996 37 H 2.889088 4.222976 5.271845 5.309147 4.319073 38 H 1.084639 2.129570 3.386370 3.876464 3.408606 39 H 2.148020 1.084435 2.158422 3.411168 3.875672 40 H 3.876529 3.411089 2.158818 1.084591 2.148008 41 H 3.396646 3.875329 3.396994 2.146452 1.084142 42 H 8.312877 9.462523 9.572019 8.551648 7.265189 43 H 7.714786 8.964567 9.322523 8.511509 7.186671 31 32 33 34 35 31 C 0.000000 32 H 15.336331 0.000000 33 H 12.852531 4.164725 0.000000 34 H 12.006956 5.227984 3.859124 0.000000 35 H 13.316485 6.175937 7.359226 4.266130 0.000000 36 H 8.632959 6.801008 5.439498 4.512258 5.830648 37 H 6.603974 10.704589 7.233423 6.994513 10.085881 38 H 4.578832 12.506897 9.253266 8.874320 11.453395 39 H 2.672994 14.641574 11.592004 11.053685 13.164151 40 H 2.675687 13.317197 11.371764 10.310811 11.096233 41 H 4.596651 10.898647 8.945932 7.898118 8.974175 42 H 10.894790 4.586023 3.833276 4.531020 6.147124 43 H 10.696720 5.132058 2.763764 4.513747 7.250759 36 37 38 39 40 36 H 0.000000 37 H 5.541785 0.000000 38 H 6.613995 2.217535 0.000000 39 H 8.329985 4.665472 2.451833 0.000000 40 H 6.544019 6.334306 4.961005 4.305876 0.000000 41 H 4.112160 4.802410 4.302583 4.959761 2.479379 42 H 2.678953 7.081685 8.486269 10.395720 8.888379 43 H 3.316443 6.049735 7.677386 9.786820 9.042489 41 42 43 41 H 0.000000 42 H 6.525286 0.000000 43 H 6.673832 1.782280 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149754 0.0583452 0.0552111 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4239890702 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-76523.chk" B after Tr= 0.000030 -0.000017 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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1627. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1927 43. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1627. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2830 1256. Error on total polarization charges = 0.00859 SCF Done: E(RAPF) = -1753.54146661 A.U. after 5 cycles NFock= 5 Conv=0.46D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000560 -0.000000009 -0.000000924 2 9 -0.000001356 -0.000000255 0.000001079 3 9 0.000000049 0.000000992 -0.000000095 4 8 -0.000000547 0.000000502 0.000000708 5 1 -0.000000095 -0.000000368 -0.000000112 6 7 -0.000002592 0.000000671 0.000000051 7 7 0.000000105 0.000000689 0.000000307 8 7 -0.000002615 0.000000970 -0.000000202 9 7 -0.000000214 0.000000183 0.000001709 10 7 0.000001661 -0.000000018 0.000000430 11 6 -0.000000887 -0.000001227 -0.000001083 12 6 0.000001312 -0.000000626 -0.000000943 13 6 0.000001027 0.000000896 -0.000001530 14 6 -0.000000145 -0.000002686 0.000000008 15 6 -0.000001807 0.000002498 -0.000002219 16 6 -0.000000885 -0.000001743 0.000000809 17 6 -0.000001039 -0.000000586 0.000000496 18 6 -0.000001606 -0.000000029 -0.000000137 19 6 -0.000000695 0.000000107 -0.000000192 20 6 -0.000001987 -0.000001331 0.000000627 21 6 -0.000000059 0.000001252 0.000002231 22 6 0.000000593 -0.000001015 -0.000002014 23 6 0.000000550 -0.000000589 0.000001882 24 6 0.000001341 0.000000745 -0.000002477 25 6 0.000000868 -0.000000780 0.000000677 26 6 0.000000888 0.000000080 0.000001693 27 6 0.000001837 -0.000001339 -0.000000677 28 6 0.000000985 0.000000837 0.000001082 29 6 0.000001367 -0.000000247 -0.000000757 30 6 0.000000476 0.000001777 0.000001141 31 6 0.000002069 -0.000000121 -0.000000208 32 1 -0.000001591 0.000000311 -0.000000401 33 1 -0.000000267 0.000000199 -0.000001030 34 1 -0.000000223 -0.000000045 -0.000000305 35 1 -0.000000915 -0.000000176 0.000000360 36 1 -0.000000087 -0.000000401 -0.000000241 37 1 0.000000996 0.000000388 0.000000232 38 1 0.000001318 0.000000203 0.000000327 39 1 0.000001752 0.000000015 0.000000355 40 1 0.000000980 0.000000121 0.000000199 41 1 0.000000565 -0.000000172 0.000000366 42 1 -0.000001208 -0.000000014 -0.000000371 43 1 -0.000000481 0.000000339 -0.000000852 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002686 RMS 0.000001048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002388 RMS 0.000000419 Search for a local minimum. Step number 23 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 DE= -4.87D-10 DEPred=-3.88D-10 R= 1.26D+00 Trust test= 1.26D+00 RLast= 1.35D-04 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 ITU= -1 1 0 Eigenvalues --- 0.00059 0.00308 0.00319 0.00631 0.01125 Eigenvalues --- 0.01205 0.01506 0.01537 0.01716 0.01785 Eigenvalues --- 0.01808 0.01856 0.01984 0.02021 0.02063 Eigenvalues --- 0.02064 0.02109 0.02127 0.02132 0.02169 Eigenvalues --- 0.02171 0.02180 0.02199 0.02206 0.02235 Eigenvalues --- 0.02293 0.02316 0.02381 0.02477 0.02518 Eigenvalues --- 0.02524 0.03634 0.04429 0.04647 0.05200 Eigenvalues --- 0.05528 0.06200 0.06498 0.07148 0.07298 Eigenvalues --- 0.07764 0.08359 0.09523 0.11832 0.12722 Eigenvalues --- 0.15100 0.15753 0.15870 0.15937 0.15984 Eigenvalues --- 0.16001 0.16005 0.16006 0.16019 0.16130 Eigenvalues --- 0.16300 0.16639 0.19070 0.20797 0.22041 Eigenvalues --- 0.22591 0.22958 0.23261 0.23669 0.23849 Eigenvalues --- 0.23899 0.24114 0.24309 0.24885 0.25026 Eigenvalues --- 0.25057 0.25104 0.25496 0.25845 0.26497 Eigenvalues --- 0.27583 0.27952 0.31929 0.32729 0.34220 Eigenvalues --- 0.34479 0.34686 0.34954 0.35179 0.35314 Eigenvalues --- 0.35356 0.35374 0.35449 0.35526 0.35730 Eigenvalues --- 0.35833 0.35888 0.36574 0.37023 0.39552 Eigenvalues --- 0.40192 0.40898 0.41313 0.41807 0.42368 Eigenvalues --- 0.43296 0.44091 0.44570 0.45412 0.46288 Eigenvalues --- 0.46420 0.46571 0.46694 0.47818 0.48762 Eigenvalues --- 0.49319 0.51059 0.51463 0.52089 0.52771 Eigenvalues --- 0.53770 0.54319 0.55211 0.56677 0.57277 Eigenvalues --- 0.60441 0.65642 1.26578 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-1.43262663D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.85685401D-04 Quartic linear search produced a step of 0.03569. Iteration 1 RMS(Cart)= 0.00004491 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35171 0.00000 -0.00000 -0.00000 -0.00000 3.35171 R2 3.19143 0.00000 0.00000 0.00000 0.00000 3.19143 R3 2.54395 -0.00000 0.00000 0.00000 0.00000 2.54395 R4 2.58843 0.00000 -0.00000 -0.00000 -0.00000 2.58843 R5 1.82716 -0.00000 0.00000 0.00000 0.00000 1.82716 R6 2.66267 -0.00000 -0.00000 -0.00000 -0.00000 2.66266 R7 2.56906 -0.00000 -0.00000 -0.00000 -0.00000 2.56906 R8 2.49481 -0.00000 0.00000 -0.00000 -0.00000 2.49481 R9 2.55550 -0.00000 -0.00000 -0.00000 -0.00000 2.55550 R10 2.49586 0.00000 0.00000 0.00000 0.00000 2.49586 R11 2.54658 0.00000 -0.00000 0.00000 0.00000 2.54658 R12 2.72388 -0.00000 -0.00000 -0.00000 -0.00000 2.72388 R13 2.53408 0.00000 0.00000 0.00000 0.00000 2.53409 R14 2.53331 -0.00000 -0.00000 -0.00000 -0.00000 2.53330 R15 2.19714 0.00000 -0.00000 -0.00000 -0.00000 2.19714 R16 2.04410 -0.00000 0.00000 -0.00000 0.00000 2.04410 R17 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92772 0.00000 0.00000 0.00000 0.00000 2.92773 R19 2.05594 -0.00000 0.00000 -0.00000 -0.00000 2.05594 R20 2.06522 -0.00000 0.00000 0.00000 0.00000 2.06522 R21 2.96133 0.00000 0.00000 0.00001 0.00001 2.96134 R22 2.79192 0.00000 -0.00000 0.00000 0.00000 2.79193 R23 2.64311 0.00000 -0.00000 0.00000 0.00000 2.64311 R24 2.63810 -0.00000 -0.00000 -0.00000 -0.00000 2.63810 R25 2.62213 0.00000 0.00000 0.00000 0.00000 2.62213 R26 2.04746 -0.00000 0.00000 -0.00000 0.00000 2.04746 R27 2.64087 0.00000 -0.00000 -0.00000 -0.00000 2.64087 R28 2.60852 0.00000 -0.00000 -0.00000 -0.00000 2.60852 R29 2.05886 -0.00000 0.00000 -0.00000 -0.00000 2.05886 R30 2.58381 0.00000 0.00000 0.00000 0.00000 2.58381 R31 2.61471 -0.00000 -0.00000 -0.00000 -0.00000 2.61470 R32 2.05049 -0.00000 -0.00000 -0.00000 -0.00000 2.05049 R33 2.64925 0.00000 0.00000 0.00000 0.00000 2.64925 R34 2.04380 -0.00000 0.00000 -0.00000 -0.00000 2.04380 R35 2.78097 0.00000 -0.00000 0.00000 0.00000 2.78098 R36 2.64897 0.00000 0.00000 0.00000 0.00000 2.64897 R37 2.65010 0.00000 -0.00000 0.00000 0.00000 2.65011 R38 2.61928 -0.00000 -0.00000 -0.00000 -0.00000 2.61927 R39 2.04967 -0.00000 0.00000 0.00000 0.00000 2.04967 R40 2.64884 0.00000 0.00000 0.00000 0.00000 2.64884 R41 2.04929 -0.00000 0.00000 0.00000 0.00000 2.04929 R42 2.64986 0.00000 -0.00000 -0.00000 -0.00000 2.64986 R43 2.70227 -0.00000 0.00000 -0.00000 -0.00000 2.70227 R44 2.61789 -0.00000 0.00000 -0.00000 -0.00000 2.61788 R45 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R46 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 A1 1.55408 -0.00000 0.00000 0.00000 0.00000 1.55408 A2 1.90395 0.00000 -0.00000 0.00000 0.00000 1.90395 A3 1.78736 0.00000 -0.00000 0.00000 0.00000 1.78736 A4 1.78522 -0.00000 -0.00000 0.00000 0.00000 1.78522 A5 1.91534 -0.00000 0.00000 -0.00000 -0.00000 1.91534 A6 2.11169 -0.00000 0.00000 -0.00000 -0.00000 2.11169 A7 2.25562 0.00000 -0.00000 0.00000 0.00000 2.25562 A8 1.95879 -0.00000 -0.00000 -0.00000 -0.00000 1.95879 A9 2.01111 0.00000 0.00000 -0.00000 -0.00000 2.01111 A10 2.15108 0.00000 -0.00000 0.00000 0.00000 2.15108 A11 2.12097 -0.00000 -0.00000 -0.00000 -0.00000 2.12097 A12 1.92573 -0.00000 -0.00000 -0.00000 -0.00000 1.92573 A13 2.21571 -0.00000 -0.00000 -0.00000 -0.00000 2.21571 A14 2.14174 0.00000 0.00000 0.00000 0.00000 2.14175 A15 1.96064 0.00000 -0.00000 0.00000 0.00000 1.96064 A16 1.87779 0.00000 0.00000 0.00000 0.00000 1.87779 A17 1.90825 -0.00000 -0.00000 -0.00000 -0.00000 1.90825 A18 1.92051 -0.00000 -0.00000 -0.00001 -0.00001 1.92051 A19 1.88329 -0.00000 0.00000 0.00000 0.00000 1.88330 A20 1.91324 0.00000 0.00000 0.00000 0.00000 1.91325 A21 1.83657 0.00000 0.00000 0.00000 0.00000 1.83657 A22 1.95188 0.00000 -0.00000 0.00000 0.00000 1.95188 A23 1.95713 -0.00000 0.00000 -0.00000 -0.00000 1.95713 A24 1.93243 -0.00000 -0.00000 -0.00001 -0.00001 1.93242 A25 1.93988 -0.00000 -0.00000 -0.00001 -0.00001 1.93987 A26 1.84809 0.00000 0.00000 0.00001 0.00001 1.84810 A27 2.09261 -0.00000 -0.00000 -0.00000 -0.00000 2.09260 A28 2.12556 0.00000 0.00000 0.00000 0.00000 2.12556 A29 2.06364 0.00000 0.00000 0.00000 0.00000 2.06365 A30 2.07796 -0.00000 -0.00000 -0.00000 -0.00000 2.07796 A31 2.13509 0.00000 0.00000 0.00000 0.00000 2.13509 A32 2.06842 0.00000 -0.00000 -0.00000 -0.00000 2.06842 A33 2.06561 -0.00000 -0.00000 -0.00000 -0.00000 2.06561 A34 2.09008 -0.00000 -0.00000 -0.00000 -0.00000 2.09008 A35 2.12604 0.00000 0.00000 0.00000 0.00000 2.12604 A36 2.06471 -0.00000 -0.00000 -0.00000 -0.00000 2.06470 A37 2.06921 0.00000 0.00000 0.00000 0.00000 2.06921 A38 2.14753 -0.00000 -0.00000 -0.00000 -0.00000 2.14753 A39 2.09941 -0.00000 0.00000 0.00000 0.00000 2.09941 A40 2.05638 0.00000 0.00000 0.00000 0.00000 2.05638 A41 2.09590 -0.00000 0.00000 -0.00000 -0.00000 2.09590 A42 2.13015 -0.00000 -0.00000 -0.00000 -0.00000 2.13015 A43 2.23129 -0.00000 -0.00000 -0.00000 -0.00000 2.23129 A44 2.04204 0.00000 0.00000 0.00000 0.00000 2.04205 A45 2.00982 0.00000 -0.00000 0.00000 0.00000 2.00982 A46 1.96597 -0.00000 0.00000 0.00000 0.00000 1.96597 A47 2.19052 0.00000 0.00000 0.00000 0.00000 2.19053 A48 2.12546 -0.00000 -0.00000 -0.00000 -0.00000 2.12545 A49 1.94827 -0.00000 -0.00000 -0.00000 -0.00000 1.94827 A50 2.09913 0.00000 0.00000 0.00000 0.00000 2.09913 A51 2.23575 -0.00000 0.00000 0.00000 0.00000 2.23575 A52 1.99761 0.00000 0.00000 0.00000 0.00000 1.99761 A53 2.09658 0.00000 -0.00000 -0.00000 -0.00000 2.09658 A54 2.18895 -0.00000 -0.00000 -0.00000 -0.00000 2.18894 A55 2.12328 -0.00000 -0.00000 0.00000 0.00000 2.12328 A56 2.08081 0.00000 0.00000 0.00000 0.00000 2.08081 A57 2.07910 -0.00000 -0.00000 -0.00000 -0.00000 2.07910 A58 2.10587 0.00000 0.00000 0.00000 0.00000 2.10587 A59 2.10805 -0.00000 -0.00000 -0.00000 -0.00000 2.10805 A60 2.06926 -0.00000 0.00000 -0.00000 -0.00000 2.06926 A61 2.08989 -0.00000 0.00000 0.00000 0.00000 2.08989 A62 2.09968 0.00000 0.00000 0.00000 0.00000 2.09968 A63 2.09362 0.00000 -0.00000 -0.00000 -0.00000 2.09362 A64 2.09562 0.00000 -0.00000 -0.00000 -0.00000 2.09562 A65 2.09272 -0.00000 0.00000 0.00000 0.00000 2.09272 A66 2.09484 -0.00000 -0.00000 0.00000 0.00000 2.09484 A67 2.08938 -0.00000 0.00000 0.00000 0.00000 2.08939 A68 2.09326 0.00000 -0.00000 -0.00000 -0.00000 2.09326 A69 2.10054 -0.00000 -0.00000 -0.00000 -0.00000 2.10054 A70 2.10651 -0.00000 -0.00000 -0.00000 -0.00000 2.10651 A71 2.07810 0.00000 0.00000 -0.00000 -0.00000 2.07810 A72 2.09858 0.00000 0.00000 0.00000 0.00000 2.09858 A73 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 A74 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D1 -0.00601 -0.00000 0.00000 -0.00000 -0.00000 -0.00601 D2 3.08280 -0.00000 0.00000 -0.00001 -0.00000 3.08279 D3 0.00033 0.00000 -0.00000 0.00000 0.00000 0.00033 D4 3.13427 0.00000 -0.00000 0.00001 0.00001 3.13427 D5 -2.88656 0.00000 0.00000 0.00001 0.00001 -2.88655 D6 -0.78744 -0.00000 0.00000 0.00000 0.00000 -0.78744 D7 1.28557 0.00000 0.00000 0.00001 0.00001 1.28558 D8 0.00248 -0.00000 0.00000 -0.00001 -0.00000 0.00247 D9 3.13680 -0.00000 0.00000 -0.00001 -0.00001 3.13679 D10 -0.00474 0.00000 -0.00000 0.00002 0.00002 -0.00472 D11 3.13787 0.00000 -0.00000 -0.00000 -0.00000 3.13786 D12 -0.00372 0.00000 -0.00000 0.00002 0.00002 -0.00370 D13 -3.11326 0.00000 0.00000 0.00001 0.00001 -3.11325 D14 0.00075 -0.00000 -0.00000 -0.00001 -0.00001 0.00074 D15 -3.13371 -0.00000 0.00000 -0.00001 -0.00001 -3.13372 D16 0.00562 -0.00000 0.00000 -0.00003 -0.00002 0.00560 D17 -3.13693 -0.00000 0.00000 -0.00001 -0.00001 -3.13694 D18 3.11174 -0.00000 0.00000 -0.00002 -0.00002 3.11172 D19 -0.03082 0.00000 -0.00000 0.00000 -0.00000 -0.03082 D20 1.78397 0.00000 0.00000 0.00001 0.00001 1.78398 D21 -0.33232 0.00000 0.00000 0.00002 0.00002 -0.33231 D22 -2.40897 0.00000 0.00000 0.00001 0.00001 -2.40896 D23 -1.31867 -0.00000 0.00000 0.00000 0.00000 -1.31866 D24 2.84822 0.00000 0.00000 0.00001 0.00001 2.84823 D25 0.77158 -0.00000 0.00000 0.00000 0.00000 0.77158 D26 0.01022 0.00000 -0.00000 0.00000 0.00000 0.01022 D27 -3.08082 0.00000 -0.00000 0.00000 0.00000 -3.08082 D28 -0.01017 -0.00000 -0.00000 0.00000 0.00000 -0.01016 D29 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D30 1.13872 0.00000 -0.00000 0.00003 0.00003 1.13875 D31 -0.97319 0.00000 -0.00000 0.00003 0.00003 -0.97316 D32 -3.02214 -0.00000 -0.00000 0.00003 0.00003 -3.02211 D33 -3.05284 0.00000 -0.00000 0.00003 0.00003 -3.05281 D34 1.11844 0.00000 -0.00000 0.00003 0.00003 1.11847 D35 -0.93051 -0.00000 -0.00000 0.00003 0.00003 -0.93048 D36 -0.96599 0.00000 -0.00000 0.00003 0.00003 -0.96596 D37 -3.07789 0.00000 0.00000 0.00003 0.00003 -3.07786 D38 1.15634 -0.00000 -0.00000 0.00003 0.00003 1.15637 D39 -0.04640 -0.00000 -0.00000 -0.00001 -0.00001 -0.04641 D40 -3.13060 0.00000 -0.00000 -0.00001 -0.00001 -3.13060 D41 1.99574 0.00000 -0.00000 -0.00001 -0.00001 1.99573 D42 -1.08846 0.00000 -0.00000 -0.00001 -0.00001 -1.08846 D43 -2.18298 -0.00000 -0.00000 -0.00001 -0.00001 -2.18300 D44 1.01601 0.00000 -0.00000 -0.00001 -0.00001 1.01599 D45 0.10692 -0.00000 0.00000 0.00000 0.00000 0.10692 D46 -3.02585 -0.00000 0.00000 -0.00000 -0.00000 -3.02585 D47 -1.94341 -0.00000 -0.00000 -0.00000 -0.00000 -1.94341 D48 1.20700 -0.00000 -0.00000 -0.00000 -0.00000 1.20700 D49 2.24016 0.00000 0.00000 0.00001 0.00001 2.24016 D50 -0.89262 0.00000 0.00000 0.00001 0.00001 -0.89261 D51 -3.10892 0.00000 -0.00000 0.00000 0.00000 -3.10892 D52 -0.03117 -0.00000 -0.00000 -0.00001 -0.00001 -0.03118 D53 -0.02270 0.00000 -0.00000 0.00000 0.00000 -0.02270 D54 3.05505 -0.00000 -0.00000 -0.00001 -0.00001 3.05504 D55 0.05870 0.00000 -0.00000 -0.00000 -0.00000 0.05870 D56 -3.12452 -0.00000 0.00000 -0.00002 -0.00002 -3.12454 D57 -3.02641 0.00000 -0.00000 0.00000 -0.00000 -3.02641 D58 0.07355 -0.00000 0.00000 -0.00002 -0.00002 0.07353 D59 3.14094 0.00000 -0.00000 0.00001 0.00001 3.14094 D60 -0.05875 0.00000 0.00000 0.00001 0.00001 -0.05874 D61 0.06073 0.00000 0.00000 0.00002 0.00002 0.06075 D62 -3.13895 0.00000 0.00000 0.00002 0.00002 -3.13893 D63 -3.11007 -0.00000 -0.00000 -0.00001 -0.00001 -3.11008 D64 0.09296 -0.00000 -0.00000 -0.00001 -0.00001 0.09295 D65 0.09042 -0.00000 -0.00000 -0.00002 -0.00002 0.09040 D66 -2.98974 -0.00000 -0.00000 -0.00002 -0.00002 -2.98976 D67 -0.03951 -0.00000 0.00000 0.00000 0.00000 -0.03950 D68 3.03771 0.00000 0.00000 0.00001 0.00001 3.03772 D69 3.05695 -0.00000 0.00000 -0.00000 -0.00000 3.05695 D70 -0.04209 0.00000 -0.00000 0.00001 0.00001 -0.04208 D71 0.07943 0.00000 -0.00000 0.00000 0.00000 0.07944 D72 -3.11947 -0.00000 -0.00000 -0.00000 -0.00000 -3.11947 D73 -3.07084 0.00000 -0.00000 0.00000 0.00000 -3.07084 D74 0.01344 0.00000 -0.00000 0.00000 -0.00000 0.01344 D75 0.00548 -0.00000 0.00000 -0.00000 -0.00000 0.00548 D76 3.13649 -0.00000 0.00000 -0.00000 -0.00000 3.13649 D77 -3.12771 -0.00000 -0.00000 -0.00001 -0.00001 -3.12772 D78 0.00330 0.00000 -0.00000 -0.00000 -0.00000 0.00329 D79 -3.07984 -0.00000 -0.00000 -0.00005 -0.00005 -3.07989 D80 0.06176 -0.00000 -0.00000 -0.00005 -0.00005 0.06171 D81 0.07289 -0.00000 -0.00000 -0.00005 -0.00005 0.07284 D82 -3.06869 -0.00000 -0.00000 -0.00005 -0.00005 -3.06874 D83 -3.13895 0.00000 0.00000 -0.00000 -0.00000 -3.13895 D84 0.00806 0.00000 0.00000 -0.00000 -0.00000 0.00805 D85 0.00263 0.00000 -0.00000 -0.00000 -0.00000 0.00263 D86 -3.13354 0.00000 -0.00000 -0.00001 -0.00001 -3.13355 D87 3.13923 -0.00000 -0.00000 0.00000 -0.00000 3.13923 D88 -0.00122 -0.00000 -0.00000 -0.00000 -0.00000 -0.00122 D89 -0.00236 -0.00000 0.00000 0.00000 0.00000 -0.00236 D90 3.14038 -0.00000 0.00000 0.00000 0.00000 3.14038 D91 -0.00097 -0.00000 0.00000 0.00000 0.00000 -0.00097 D92 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D93 3.13533 0.00000 0.00000 0.00000 0.00000 3.13533 D94 -0.00445 0.00000 0.00000 0.00000 0.00000 -0.00445 D95 -0.00100 -0.00000 -0.00000 0.00000 0.00000 -0.00100 D96 3.14129 0.00000 -0.00000 -0.00000 -0.00000 3.14129 D97 3.13878 -0.00000 0.00000 0.00000 0.00000 3.13878 D98 -0.00211 0.00000 -0.00000 0.00000 0.00000 -0.00211 D99 0.00127 0.00000 -0.00000 -0.00000 -0.00000 0.00127 D100 -3.14101 -0.00000 -0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D102 -0.00012 -0.00000 0.00000 0.00000 0.00000 -0.00012 D103 0.00042 -0.00000 -0.00000 -0.00000 -0.00000 0.00042 D104 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14086 D105 -3.14047 0.00000 0.00000 -0.00000 -0.00000 -3.14047 D106 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000199 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-1.463471D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189121 5.348765 7.722807 2 9 0 -0.345434 7.423380 1.452428 3 9 0 2.948303 10.165673 4.809975 4 8 0 2.718544 5.927411 5.037920 5 1 0 1.770808 5.741458 4.992172 6 7 0 5.181563 6.079666 1.631522 7 7 0 4.919054 8.144150 2.521563 8 7 0 4.750297 7.192604 3.467513 9 7 0 1.878826 7.720675 8.749005 10 7 0 -0.095717 9.158488 15.950888 11 6 0 5.175201 7.426018 1.443112 12 6 0 4.906193 5.971976 2.918180 13 6 0 4.411857 7.545760 4.823396 14 6 0 2.910800 7.319979 5.133464 15 6 0 2.010868 8.103639 4.117728 16 6 0 1.194637 7.402363 3.224270 17 6 0 0.434509 8.112694 2.306121 18 6 0 0.409006 9.509903 2.294855 19 6 0 1.248563 10.186697 3.156545 20 6 0 2.045501 9.496279 4.027009 21 6 0 2.558689 7.840103 6.470726 22 6 0 2.200630 7.117783 7.595232 23 6 0 1.755470 5.497118 9.348260 24 6 0 1.636423 6.840593 9.730745 25 6 0 1.267191 7.315454 11.073827 26 6 0 1.078100 6.427470 12.141866 27 6 0 0.727434 6.897160 13.397886 28 6 0 0.560983 8.273590 13.604068 29 6 0 0.749983 9.170875 12.543196 30 6 0 1.100039 8.690664 11.291803 31 6 0 0.198879 8.761921 14.898386 32 1 0 5.370798 7.891938 0.486705 33 1 0 4.811354 5.058995 3.487768 34 1 0 1.176818 6.319824 3.183107 35 1 0 -0.311578 10.012479 1.650504 36 1 0 2.570897 8.917477 6.599156 37 1 0 1.598795 4.614572 9.953467 38 1 0 1.207642 5.359296 12.005250 39 1 0 0.583356 6.205118 14.220273 40 1 0 0.621142 10.235512 12.705324 41 1 0 1.247626 9.376694 10.465398 42 1 0 4.667979 8.593764 4.963879 43 1 0 4.993851 6.930022 5.513697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.074295 0.000000 3 F 5.680101 5.444447 0.000000 4 O 2.797094 4.947893 4.250602 0.000000 5 H 2.790261 4.453889 4.581852 0.966890 0.000000 6 N 6.825882 5.690812 5.637859 4.206327 4.800167 7 N 6.505355 5.420092 3.634177 4.011014 4.667794 8 N 5.297819 5.484551 3.726731 2.862675 3.647981 9 N 2.602945 7.633855 4.757914 4.206313 4.247677 10 N 9.350711 14.604051 11.593119 11.724026 11.629852 11 C 7.257150 5.520644 4.878581 4.604740 5.198410 12 C 5.554755 5.642215 4.999932 3.046488 3.766328 13 C 4.263088 5.831828 3.001018 2.352102 3.202988 14 C 3.333347 4.915666 2.864267 1.409020 1.952248 15 C 4.540672 3.621979 2.368539 2.466481 2.530253 16 C 5.044115 2.347698 3.636713 2.790539 2.493202 17 C 6.329174 1.346201 4.099167 4.177919 3.824046 18 C 7.067286 2.373277 3.633716 5.068789 4.830238 19 C 6.718704 3.616733 2.371369 4.882821 4.837604 20 C 5.557105 4.079455 1.369736 3.769848 3.886603 21 C 2.812659 5.812994 2.884123 2.395179 2.685366 22 C 1.773650 6.656566 4.195986 2.867937 2.975725 23 C 1.688834 8.394548 6.619236 4.437532 4.362962 24 C 2.561805 8.532171 6.082036 4.901785 4.866234 25 C 3.993389 9.756204 7.084188 6.361231 6.302191 26 C 4.682527 10.829698 8.439694 7.308021 7.215856 27 C 6.061401 12.005079 9.453446 8.648350 8.548702 28 C 6.767176 12.215024 9.306737 9.139941 9.057600 29 C 6.317895 11.280905 8.100922 8.409783 8.355892 30 C 5.009204 10.025403 6.899697 7.026107 6.988068 31 C 8.191437 13.523378 10.550160 10.564656 10.475076 32 H 8.303732 5.816139 5.452432 5.622044 6.154977 33 H 4.989551 6.027055 5.594403 2.745354 3.460334 34 H 4.751482 2.555452 4.536012 2.443612 1.989987 35 H 8.054600 2.596886 4.542307 6.110975 5.809019 36 H 3.760858 6.101321 2.213955 3.376352 3.648237 37 H 2.421440 9.161719 7.687093 5.209605 5.090570 38 H 4.393487 10.864370 8.826275 7.151871 7.046024 39 H 6.747510 12.859420 10.480108 9.431424 9.315732 40 H 7.152925 11.639159 8.231470 9.041455 9.000609 41 H 4.963107 9.358788 5.958070 6.596868 6.591271 42 H 4.928127 6.231725 2.334923 3.303819 4.065717 43 H 3.904747 6.726460 3.892161 2.531524 3.474576 6 7 8 9 10 6 N 0.000000 7 N 2.263444 0.000000 8 N 2.189859 1.352310 0.000000 9 N 8.016204 6.942863 6.034762 0.000000 10 N 15.568335 14.370928 13.534518 7.604818 0.000000 11 C 1.359485 1.320751 2.081641 8.020535 15.532534 12 C 1.320195 2.208125 1.347592 6.798633 14.318674 13 C 3.595822 2.431822 1.441416 4.675173 12.113636 14 C 4.354117 3.396229 2.485028 3.781225 11.376991 15 C 4.508990 3.317669 2.959262 4.648959 12.065409 16 C 4.492433 3.862037 3.570138 5.576031 12.911846 17 C 5.207956 4.489827 4.563049 6.614414 13.695053 18 C 5.914714 4.717755 5.058834 6.856949 13.669874 19 C 5.887434 4.248259 4.617730 6.144437 12.905794 20 C 5.219817 3.514531 3.596648 5.047553 12.119315 21 C 5.778970 4.610820 3.773816 2.380552 9.932647 22 C 6.747553 5.846826 4.852263 1.340980 8.902509 23 C 8.463186 7.976142 6.813725 2.306194 7.773494 24 C 8.873806 8.027904 7.003442 1.340567 6.860257 25 C 10.295950 9.336169 8.366787 2.437847 5.388879 26 C 11.288344 10.500007 9.450654 3.718205 4.831661 27 C 12.607731 11.722588 10.718350 4.859628 3.508418 28 C 13.019405 11.909302 11.021281 5.061035 2.592655 29 C 12.176169 10.902681 10.113559 4.215834 3.511086 30 C 10.807274 9.581266 8.762880 2.830762 4.832780 31 C 14.423290 13.260748 12.403347 6.459203 1.162675 32 H 2.151917 2.099603 3.123990 8.971555 16.450772 33 H 2.150458 3.234708 2.134578 6.585201 14.007660 34 H 4.301519 4.215463 3.689495 5.782250 13.141293 35 H 6.755885 5.622180 6.072544 7.774249 14.327486 36 H 6.288571 4.768505 4.187142 2.556002 9.727477 37 H 9.178098 8.872161 7.658055 3.343205 7.712820 38 H 11.132169 10.557950 9.423607 4.077957 5.630335 39 H 13.402831 12.626082 11.574125 5.823224 3.489780 40 H 12.676655 11.249659 10.566284 4.853724 3.493930 41 H 10.216830 8.837594 8.124613 2.467148 5.651794 42 H 4.205836 2.496017 2.051618 4.782136 11.988581 43 H 3.978645 3.229949 2.077290 4.560233 11.823904 11 12 13 14 15 11 C 0.000000 12 C 2.088643 0.000000 13 C 3.467471 2.520122 0.000000 14 C 4.330988 3.272031 1.549288 0.000000 15 C 4.198303 3.790225 2.563971 1.567073 0.000000 16 C 4.360961 3.989405 3.595591 2.568467 1.398673 17 C 4.867286 4.995323 4.741032 3.841130 2.401439 18 C 5.271116 5.755880 5.125836 4.371777 2.804711 19 C 5.096635 5.585602 4.445151 3.858667 2.417460 20 C 4.556044 4.672663 3.168343 2.590225 1.396022 21 C 5.682826 4.649867 2.496911 1.477424 2.430259 22 C 6.840443 5.523383 3.571521 2.570122 3.619524 23 C 8.826471 7.176244 5.632737 4.735200 5.849585 24 C 9.030534 7.606374 5.681757 4.794668 5.765541 25 C 10.394010 9.031159 7.000703 6.163553 7.040000 26 C 11.499856 9.996907 8.119391 7.298840 8.250236 27 C 12.766321 11.319993 9.355081 8.558419 9.445853 28 C 13.034503 11.762928 9.615569 8.842067 9.598005 29 C 12.076380 10.961203 8.697449 7.937196 8.585880 30 C 10.733266 9.591435 7.356577 6.563747 7.255451 31 C 14.408082 13.170723 10.987887 10.236573 10.951677 32 H 1.081691 3.132760 4.454919 5.288771 4.951593 33 H 3.148936 1.080258 2.850877 3.381194 4.184427 34 H 4.498701 3.754919 3.828700 2.794797 2.179713 35 H 6.069394 6.719956 6.201837 5.455665 3.889038 36 H 5.965873 5.261100 2.902424 2.194490 2.670852 37 H 9.649925 7.891558 6.543914 5.680934 6.811699 38 H 11.470467 9.830030 8.162514 7.346187 8.389850 39 H 13.632003 12.102833 10.235040 9.446164 10.378034 40 H 12.468767 11.503373 9.150359 8.430654 8.956731 41 H 10.031582 9.051945 6.722861 5.951953 6.518905 42 H 3.743890 3.333978 1.087955 2.176917 2.831331 43 H 4.104700 2.768076 1.092870 2.153078 3.496325 16 17 18 19 20 16 C 0.000000 17 C 1.387574 0.000000 18 C 2.433670 1.397488 0.000000 19 C 2.785679 2.384825 1.380367 0.000000 20 C 2.398509 2.733324 2.382994 1.367295 0.000000 21 C 3.548483 4.682988 4.984703 4.266935 2.996337 22 C 4.494253 5.664249 6.084911 5.479654 4.291098 23 C 6.437992 7.627443 8.225930 7.783729 6.662816 24 C 6.545607 7.628098 7.995263 7.386945 6.304968 25 C 7.850373 8.843167 9.089688 8.421861 7.417506 26 C 8.971483 9.999803 10.339860 9.741501 8.729510 27 C 10.196861 11.162015 11.410746 10.769295 9.813565 28 C 10.435553 11.299801 11.377603 10.643472 9.768256 29 C 9.495668 10.296454 10.259614 9.454613 8.620307 30 C 8.170297 9.028813 9.060560 8.273005 7.370220 31 C 11.795122 12.611192 12.627455 11.874454 11.051521 32 H 5.017397 5.265544 5.523278 5.420958 5.115200 33 H 4.317575 5.466090 6.372934 6.252721 5.256445 34 H 1.083468 2.129438 3.399284 3.867629 3.399507 35 H 3.399725 2.143750 1.089501 2.175442 3.386748 36 H 3.947089 4.862302 4.853014 3.900136 2.688306 37 H 7.295013 8.489659 9.167016 8.795987 7.691132 38 H 9.015536 10.111974 10.590426 10.079933 9.026016 39 H 11.077867 12.066815 12.376089 11.777163 10.810746 40 H 9.911912 10.615301 10.437881 9.569495 8.825441 41 H 7.505646 8.296545 8.214548 7.353601 6.488740 42 H 4.063223 5.021690 5.108997 4.182858 2.927396 43 H 4.460785 5.698671 6.167457 5.494477 4.181947 21 22 23 24 25 21 C 0.000000 22 C 1.383642 0.000000 23 C 3.796701 2.428545 0.000000 24 C 3.532325 2.226114 1.401924 0.000000 25 C 4.809549 3.607077 2.553887 1.471629 0.000000 26 C 6.029055 4.733761 3.021361 2.509163 1.401777 27 C 7.226907 5.990808 4.406410 3.778543 2.422305 28 C 7.420466 6.334860 5.219914 4.267632 2.796226 29 C 6.474354 5.549947 4.971429 3.758440 2.422630 30 C 5.108218 4.165320 3.795482 2.479390 1.402375 31 C 8.800222 7.748952 6.624637 5.697591 4.226205 32 H 6.612046 7.821792 9.865745 10.025127 11.369216 33 H 4.659088 5.284482 6.623877 7.226966 8.671850 34 H 3.876758 4.599106 6.246662 6.584375 7.953798 35 H 6.015994 7.073206 9.160601 8.896396 9.928014 36 H 1.085070 2.090015 4.463334 3.872149 4.928367 37 H 4.843029 3.491353 1.081531 2.237451 2.942776 38 H 6.213749 4.850419 2.716377 2.747993 2.167406 39 H 8.162757 6.880386 5.060793 4.654959 3.405965 40 H 6.954300 6.190966 5.916836 4.626488 3.406743 41 H 4.476315 3.774751 4.069030 2.668836 2.149251 42 H 2.699573 3.897479 6.106940 5.914977 7.108508 43 H 2.770228 3.488570 5.219598 5.391086 6.704595 26 27 28 29 30 26 C 0.000000 27 C 1.386060 0.000000 28 C 2.411142 1.401705 0.000000 29 C 2.791952 2.429153 1.402245 0.000000 30 C 2.417671 2.791250 2.410623 1.385325 0.000000 31 C 3.717673 2.451164 1.429981 2.453137 3.718146 32 H 12.506587 13.756781 13.976595 12.974845 11.645922 33 H 9.523829 10.875095 11.434107 10.742582 9.373678 34 H 8.959949 10.240946 10.620399 9.793974 8.448534 35 H 11.173726 12.197776 12.110854 10.976609 9.833336 36 H 6.257013 7.328217 7.315951 6.221861 4.922987 37 H 2.889085 4.222973 5.271845 5.309149 4.319077 38 H 1.084639 2.129569 3.386370 3.876464 3.408607 39 H 2.148019 1.084436 2.158422 3.411168 3.875672 40 H 3.876529 3.411090 2.158818 1.084591 2.148008 41 H 3.396646 3.875329 3.396994 2.146451 1.084142 42 H 8.312855 9.462496 9.571979 8.551596 7.265136 43 H 7.714810 8.964588 9.322532 8.511503 7.186664 31 32 33 34 35 31 C 0.000000 32 H 15.336303 0.000000 33 H 12.852579 4.164724 0.000000 34 H 12.006996 5.227963 3.859062 0.000000 35 H 13.316562 6.175801 7.359143 4.266134 0.000000 36 H 8.632954 6.800973 5.439510 4.512277 5.830681 37 H 6.603975 10.704612 7.233486 6.994549 10.085936 38 H 4.578832 12.506919 9.253346 8.874332 11.453423 39 H 2.672995 14.641580 11.592076 11.053705 13.164194 40 H 2.675686 13.317141 11.371787 10.310868 11.096340 41 H 4.596651 10.898595 8.945949 7.898178 8.974279 42 H 10.894749 4.586023 3.833282 4.531021 6.147129 43 H 10.696728 5.132058 2.763772 4.513726 7.250750 36 37 38 39 40 36 H 0.000000 37 H 5.541784 0.000000 38 H 6.613998 2.217527 0.000000 39 H 8.329984 4.665467 2.451831 0.000000 40 H 6.544009 6.334310 4.961005 4.305876 0.000000 41 H 4.112147 4.802415 4.302584 4.959761 2.479379 42 H 2.678931 7.081655 8.486260 10.395701 8.888318 43 H 3.316459 6.049733 7.677422 9.786849 9.042474 41 42 43 41 H 0.000000 42 H 6.525220 0.000000 43 H 6.673810 1.782282 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149789 0.0583449 0.0552110 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4244210448 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-76523.chk" B after Tr= 0.000052 -0.000033 0.000020 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 376. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2942 554. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 37. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2844 2599. Error on total polarization charges = 0.00859 SCF Done: E(RAPF) = -1753.54146661 A.U. after 5 cycles NFock= 5 Conv=0.89D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000478 -0.000000369 -0.000000059 2 9 -0.000001204 -0.000000454 0.000000813 3 9 -0.000000088 0.000000560 0.000000371 4 8 -0.000001486 -0.000000837 -0.000000097 5 1 0.000000986 -0.000000078 -0.000000016 6 7 -0.000000784 -0.000000139 0.000000198 7 7 -0.000002034 0.000000502 -0.000000683 8 7 0.000000173 0.000000328 -0.000000162 9 7 0.000000194 -0.000000042 0.000000323 10 7 0.000001558 0.000000180 0.000000925 11 6 -0.000000578 -0.000000001 -0.000000432 12 6 -0.000001726 -0.000000460 -0.000001713 13 6 0.000000146 0.000000567 -0.000001015 14 6 0.000000268 0.000000029 0.000000051 15 6 -0.000001220 0.000000933 -0.000000647 16 6 -0.000000660 -0.000000507 0.000000476 17 6 -0.000001204 -0.000001005 -0.000000081 18 6 -0.000001696 0.000000242 0.000000374 19 6 -0.000000341 0.000000260 0.000000620 20 6 -0.000001859 -0.000001085 -0.000000958 21 6 -0.000000201 0.000000211 0.000000920 22 6 0.000000366 0.000000150 -0.000000699 23 6 0.000000563 0.000000027 0.000000739 24 6 0.000001091 0.000000093 -0.000000815 25 6 0.000000787 -0.000000392 0.000000614 26 6 0.000001262 -0.000000280 0.000000517 27 6 0.000001502 -0.000000672 0.000000480 28 6 0.000001103 0.000000406 0.000000938 29 6 0.000001146 0.000000346 -0.000000238 30 6 0.000000706 0.000000737 0.000000580 31 6 0.000002155 -0.000000388 -0.000000715 32 1 -0.000001499 0.000000216 -0.000000431 33 1 -0.000000401 0.000000385 -0.000000550 34 1 -0.000000444 -0.000000021 0.000000359 35 1 -0.000001147 -0.000000519 0.000000384 36 1 -0.000000152 -0.000000125 -0.000000348 37 1 0.000001009 0.000000271 0.000000088 38 1 0.000001297 0.000000363 0.000000400 39 1 0.000001770 0.000000125 0.000000203 40 1 0.000001017 -0.000000110 0.000000164 41 1 0.000000557 -0.000000102 0.000000291 42 1 -0.000000678 0.000000043 -0.000000613 43 1 -0.000000731 0.000000611 -0.000000560 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002155 RMS 0.000000765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001181 RMS 0.000000250 Search for a local minimum. Step number 24 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 DE= -1.12D-10 DEPred=-1.46D-10 R= 7.64D-01 Trust test= 7.64D-01 RLast= 1.61D-04 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00060 0.00295 0.00407 0.00627 0.01092 Eigenvalues --- 0.01215 0.01510 0.01532 0.01715 0.01787 Eigenvalues --- 0.01807 0.01829 0.01857 0.02013 0.02063 Eigenvalues --- 0.02064 0.02098 0.02127 0.02132 0.02164 Eigenvalues --- 0.02169 0.02172 0.02199 0.02206 0.02218 Eigenvalues --- 0.02291 0.02323 0.02390 0.02475 0.02504 Eigenvalues --- 0.02531 0.03726 0.04616 0.04775 0.05525 Eigenvalues --- 0.05720 0.06273 0.06491 0.06973 0.07346 Eigenvalues --- 0.07767 0.08356 0.09422 0.11878 0.12828 Eigenvalues --- 0.15156 0.15744 0.15792 0.15934 0.15984 Eigenvalues --- 0.16001 0.16005 0.16008 0.16038 0.16111 Eigenvalues --- 0.16266 0.16600 0.19120 0.20416 0.22041 Eigenvalues --- 0.22626 0.22953 0.23148 0.23683 0.23863 Eigenvalues --- 0.23918 0.24153 0.24296 0.24841 0.25021 Eigenvalues --- 0.25061 0.25124 0.25467 0.25841 0.26521 Eigenvalues --- 0.27257 0.28022 0.31854 0.32719 0.34180 Eigenvalues --- 0.34399 0.34666 0.34957 0.35177 0.35317 Eigenvalues --- 0.35356 0.35380 0.35448 0.35527 0.35706 Eigenvalues --- 0.35826 0.35891 0.36487 0.36627 0.39544 Eigenvalues --- 0.39881 0.40961 0.41279 0.41769 0.42366 Eigenvalues --- 0.43327 0.44326 0.44633 0.45388 0.46204 Eigenvalues --- 0.46413 0.46541 0.46623 0.47566 0.48679 Eigenvalues --- 0.49087 0.50884 0.51443 0.51870 0.52161 Eigenvalues --- 0.53600 0.54078 0.54813 0.56557 0.58311 Eigenvalues --- 0.59869 0.65451 1.26759 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-4.59674833D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.02618234D-04 Quartic linear search produced a step of -0.18864. Iteration 1 RMS(Cart)= 0.00003600 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35171 0.00000 0.00000 0.00000 0.00000 3.35171 R2 3.19143 0.00000 -0.00000 0.00000 0.00000 3.19144 R3 2.54395 -0.00000 -0.00000 0.00000 0.00000 2.54395 R4 2.58843 0.00000 0.00000 0.00000 0.00000 2.58843 R5 1.82716 -0.00000 -0.00000 -0.00000 -0.00000 1.82716 R6 2.66266 0.00000 0.00000 -0.00000 0.00000 2.66266 R7 2.56906 0.00000 0.00000 -0.00000 -0.00000 2.56905 R8 2.49481 -0.00000 0.00000 -0.00000 -0.00000 2.49481 R9 2.55550 -0.00000 0.00000 -0.00000 -0.00000 2.55550 R10 2.49586 -0.00000 -0.00000 0.00000 0.00000 2.49586 R11 2.54658 0.00000 -0.00000 0.00000 0.00000 2.54658 R12 2.72388 -0.00000 0.00000 -0.00000 -0.00000 2.72388 R13 2.53409 0.00000 -0.00000 0.00000 0.00000 2.53409 R14 2.53330 -0.00000 0.00000 -0.00000 -0.00000 2.53330 R15 2.19714 0.00000 0.00000 0.00000 0.00000 2.19714 R16 2.04410 -0.00000 -0.00000 -0.00000 -0.00000 2.04410 R17 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92773 -0.00000 -0.00000 0.00000 0.00000 2.92773 R19 2.05594 -0.00000 0.00000 -0.00000 -0.00000 2.05594 R20 2.06522 -0.00000 -0.00000 -0.00000 -0.00000 2.06522 R21 2.96134 0.00000 -0.00000 0.00000 0.00000 2.96134 R22 2.79193 0.00000 -0.00000 0.00000 0.00000 2.79193 R23 2.64311 -0.00000 -0.00000 -0.00000 -0.00000 2.64311 R24 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R25 2.62213 0.00000 -0.00000 0.00000 0.00000 2.62214 R26 2.04746 -0.00000 -0.00000 -0.00000 -0.00000 2.04746 R27 2.64087 0.00000 0.00000 0.00000 0.00000 2.64087 R28 2.60852 0.00000 0.00000 0.00000 0.00000 2.60852 R29 2.05886 -0.00000 0.00000 -0.00000 -0.00000 2.05886 R30 2.58381 -0.00000 -0.00000 0.00000 0.00000 2.58381 R31 2.61470 -0.00000 0.00000 -0.00000 -0.00000 2.61470 R32 2.05049 -0.00000 0.00000 -0.00000 -0.00000 2.05049 R33 2.64925 -0.00000 -0.00000 0.00000 0.00000 2.64925 R34 2.04380 -0.00000 0.00000 -0.00000 -0.00000 2.04380 R35 2.78098 0.00000 -0.00000 0.00000 0.00000 2.78098 R36 2.64897 0.00000 -0.00000 0.00000 0.00000 2.64897 R37 2.65011 0.00000 -0.00000 0.00000 0.00000 2.65011 R38 2.61927 -0.00000 0.00000 -0.00000 -0.00000 2.61927 R39 2.04967 -0.00000 -0.00000 -0.00000 -0.00000 2.04967 R40 2.64884 0.00000 -0.00000 0.00000 0.00000 2.64884 R41 2.04929 -0.00000 -0.00000 -0.00000 -0.00000 2.04929 R42 2.64986 0.00000 0.00000 0.00000 0.00000 2.64986 R43 2.70227 -0.00000 0.00000 -0.00000 -0.00000 2.70227 R44 2.61788 -0.00000 0.00000 -0.00000 -0.00000 2.61788 R45 2.04958 -0.00000 -0.00000 0.00000 -0.00000 2.04958 R46 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 A1 1.55408 -0.00000 -0.00000 0.00000 0.00000 1.55408 A2 1.90395 0.00000 -0.00000 0.00000 0.00000 1.90395 A3 1.78736 -0.00000 -0.00000 0.00000 0.00000 1.78736 A4 1.78522 -0.00000 -0.00000 -0.00000 -0.00000 1.78522 A5 1.91534 0.00000 0.00000 0.00000 0.00000 1.91534 A6 2.11169 -0.00000 0.00000 -0.00000 -0.00000 2.11169 A7 2.25562 -0.00000 -0.00000 0.00000 0.00000 2.25562 A8 1.95879 0.00000 0.00000 0.00000 0.00000 1.95879 A9 2.01111 0.00000 0.00000 0.00000 0.00000 2.01111 A10 2.15108 0.00000 -0.00000 0.00000 0.00000 2.15108 A11 2.12097 -0.00000 0.00000 -0.00000 -0.00000 2.12097 A12 1.92573 -0.00000 0.00000 -0.00000 -0.00000 1.92573 A13 2.21571 0.00000 0.00000 -0.00000 -0.00000 2.21571 A14 2.14175 -0.00000 -0.00000 0.00000 0.00000 2.14175 A15 1.96064 -0.00000 -0.00000 -0.00000 -0.00000 1.96064 A16 1.87779 0.00000 -0.00000 0.00000 0.00000 1.87780 A17 1.90825 0.00000 0.00000 0.00000 0.00000 1.90825 A18 1.92051 0.00000 0.00000 -0.00000 -0.00000 1.92050 A19 1.88330 -0.00000 -0.00000 -0.00000 -0.00000 1.88329 A20 1.91325 0.00000 -0.00000 0.00000 0.00000 1.91325 A21 1.83657 -0.00000 -0.00000 0.00000 -0.00000 1.83657 A22 1.95188 0.00000 -0.00000 0.00000 0.00000 1.95188 A23 1.95713 -0.00000 0.00000 -0.00000 0.00000 1.95713 A24 1.93242 -0.00000 0.00000 -0.00000 -0.00000 1.93242 A25 1.93987 0.00000 0.00000 -0.00000 -0.00000 1.93987 A26 1.84810 0.00000 -0.00000 0.00001 0.00001 1.84811 A27 2.09260 -0.00000 0.00000 -0.00000 -0.00000 2.09260 A28 2.12556 -0.00000 -0.00000 0.00000 0.00000 2.12556 A29 2.06365 0.00000 -0.00000 0.00000 0.00000 2.06365 A30 2.07796 -0.00000 0.00000 -0.00000 -0.00000 2.07796 A31 2.13509 -0.00000 -0.00000 0.00000 -0.00000 2.13509 A32 2.06842 0.00000 0.00000 0.00000 0.00000 2.06842 A33 2.06561 -0.00000 0.00000 -0.00000 -0.00000 2.06561 A34 2.09008 0.00000 0.00000 -0.00000 -0.00000 2.09008 A35 2.12604 -0.00000 -0.00000 0.00000 0.00000 2.12604 A36 2.06470 0.00000 0.00000 0.00000 0.00000 2.06470 A37 2.06921 -0.00000 -0.00000 0.00000 0.00000 2.06921 A38 2.14753 0.00000 0.00000 -0.00000 -0.00000 2.14753 A39 2.09941 -0.00000 -0.00000 -0.00000 -0.00000 2.09941 A40 2.05638 -0.00000 -0.00000 0.00000 0.00000 2.05638 A41 2.09590 -0.00000 0.00000 -0.00000 -0.00000 2.09590 A42 2.13015 0.00000 0.00000 0.00000 0.00000 2.13015 A43 2.23129 -0.00000 0.00000 -0.00000 -0.00000 2.23128 A44 2.04205 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0.00000 2.09968 A63 2.09362 0.00000 0.00000 -0.00000 0.00000 2.09362 A64 2.09562 0.00000 0.00000 -0.00000 0.00000 2.09562 A65 2.09272 -0.00000 -0.00000 -0.00000 -0.00000 2.09272 A66 2.09484 -0.00000 -0.00000 0.00000 0.00000 2.09484 A67 2.08939 -0.00000 -0.00000 0.00000 0.00000 2.08939 A68 2.09326 0.00000 0.00000 0.00000 0.00000 2.09326 A69 2.10054 -0.00000 0.00000 -0.00000 -0.00000 2.10054 A70 2.10651 0.00000 0.00000 -0.00000 0.00000 2.10651 A71 2.07810 -0.00000 0.00000 -0.00000 -0.00000 2.07810 A72 2.09858 -0.00000 -0.00000 0.00000 0.00000 2.09858 A73 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 A74 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00601 -0.00000 0.00000 -0.00000 -0.00000 -0.00601 D2 3.08279 -0.00000 0.00000 -0.00001 -0.00000 3.08279 D3 0.00033 -0.00000 -0.00000 0.00000 0.00000 0.00034 D4 3.13427 0.00000 -0.00000 0.00000 0.00000 3.13427 D5 -2.88655 0.00000 -0.00000 0.00000 0.00000 -2.88655 D6 -0.78744 -0.00000 -0.00000 -0.00000 -0.00000 -0.78744 D7 1.28558 0.00000 -0.00000 0.00001 0.00001 1.28559 D8 0.00247 -0.00000 0.00000 -0.00000 -0.00000 0.00247 D9 3.13679 0.00000 0.00000 0.00000 0.00000 3.13680 D10 -0.00472 -0.00000 -0.00000 -0.00000 -0.00001 -0.00473 D11 3.13786 0.00000 0.00000 0.00000 0.00000 3.13787 D12 -0.00370 -0.00000 -0.00000 -0.00001 -0.00001 -0.00371 D13 -3.11325 -0.00000 -0.00000 -0.00000 -0.00001 -3.11325 D14 0.00074 0.00000 0.00000 0.00000 0.00001 0.00075 D15 -3.13372 0.00000 0.00000 0.00000 0.00000 -3.13371 D16 0.00560 0.00000 0.00000 0.00001 0.00001 0.00561 D17 -3.13694 0.00000 0.00000 0.00000 0.00000 -3.13694 D18 3.11172 0.00000 0.00000 0.00000 0.00001 3.11173 D19 -0.03082 -0.00000 0.00000 -0.00000 -0.00000 -0.03082 D20 1.78398 0.00000 -0.00000 0.00001 0.00001 1.78399 D21 -0.33231 0.00000 -0.00000 0.00001 0.00001 -0.33230 D22 -2.40896 -0.00000 -0.00000 0.00001 0.00001 -2.40895 D23 -1.31866 0.00000 -0.00000 0.00001 0.00001 -1.31865 D24 2.84823 0.00000 -0.00000 0.00001 0.00001 2.84824 D25 0.77158 -0.00000 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-2.18300 0.00000 0.00000 -0.00001 -0.00001 -2.18300 D44 1.01599 0.00000 0.00000 -0.00001 -0.00000 1.01599 D45 0.10692 -0.00000 -0.00000 0.00001 0.00001 0.10693 D46 -3.02585 -0.00000 0.00000 0.00001 0.00001 -3.02585 D47 -1.94341 0.00000 0.00000 0.00001 0.00001 -1.94340 D48 1.20700 0.00000 0.00000 0.00001 0.00001 1.20701 D49 2.24016 0.00000 -0.00000 0.00001 0.00001 2.24018 D50 -0.89261 0.00000 -0.00000 0.00001 0.00001 -0.89260 D51 -3.10892 0.00000 -0.00000 0.00000 0.00000 -3.10891 D52 -0.03118 0.00000 0.00000 -0.00000 -0.00000 -0.03118 D53 -0.02270 -0.00000 -0.00000 0.00000 0.00000 -0.02270 D54 3.05504 -0.00000 0.00000 -0.00000 -0.00000 3.05503 D55 0.05870 -0.00000 0.00000 -0.00000 -0.00000 0.05870 D56 -3.12454 -0.00000 0.00000 -0.00001 -0.00001 -3.12455 D57 -3.02641 -0.00000 0.00000 -0.00000 -0.00000 -3.02642 D58 0.07353 -0.00000 0.00000 -0.00001 -0.00001 0.07352 D59 3.14094 0.00000 -0.00000 0.00001 0.00000 3.14095 D60 -0.05874 0.00000 -0.00000 0.00001 0.00001 -0.05873 D61 0.06075 0.00000 -0.00000 0.00001 0.00001 0.06076 D62 -3.13893 0.00000 -0.00000 0.00002 0.00001 -3.13892 D63 -3.11008 -0.00000 0.00000 -0.00001 -0.00000 -3.11008 D64 0.09295 -0.00000 0.00000 -0.00001 -0.00001 0.09294 D65 0.09040 -0.00000 0.00000 -0.00001 -0.00001 0.09039 D66 -2.98976 -0.00000 0.00000 -0.00002 -0.00001 -2.98977 D67 -0.03950 -0.00000 -0.00000 0.00000 0.00000 -0.03950 D68 3.03772 0.00000 -0.00000 0.00001 0.00001 3.03772 D69 3.05695 0.00000 0.00000 0.00000 0.00000 3.05695 D70 -0.04208 0.00000 -0.00000 0.00001 0.00001 -0.04207 D71 0.07944 0.00000 -0.00000 -0.00000 -0.00000 0.07943 D72 -3.11947 -0.00000 0.00000 -0.00001 -0.00001 -3.11948 D73 -3.07084 0.00000 -0.00000 0.00000 0.00000 -3.07084 D74 0.01344 0.00000 0.00000 -0.00000 -0.00000 0.01344 D75 0.00548 0.00000 0.00000 -0.00000 -0.00000 0.00547 D76 3.13649 0.00000 0.00000 -0.00000 -0.00000 3.13649 D77 -3.12772 0.00000 0.00000 -0.00000 -0.00000 -3.12772 D78 0.00329 -0.00000 0.00000 -0.00000 -0.00000 0.00329 D79 -3.07989 0.00000 0.00001 -0.00002 -0.00001 -3.07990 D80 0.06171 -0.00000 0.00001 -0.00002 -0.00001 0.06171 D81 0.07284 0.00000 0.00001 -0.00002 -0.00001 0.07283 D82 -3.06874 0.00000 0.00001 -0.00002 -0.00001 -3.06875 D83 -3.13895 -0.00000 0.00000 -0.00000 -0.00000 -3.13895 D84 0.00805 -0.00000 0.00000 -0.00000 -0.00000 0.00805 D85 0.00263 0.00000 0.00000 -0.00000 -0.00000 0.00263 D86 -3.13355 0.00000 0.00000 -0.00000 -0.00000 -3.13355 D87 3.13923 0.00000 0.00000 0.00000 0.00000 3.13923 D88 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D89 -0.00236 -0.00000 -0.00000 0.00000 0.00000 -0.00236 D90 3.14038 -0.00000 -0.00000 0.00000 -0.00000 3.14038 D91 -0.00097 -0.00000 -0.00000 0.00000 -0.00000 -0.00097 D92 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D93 3.13533 -0.00000 -0.00000 0.00000 0.00000 3.13533 D94 -0.00445 -0.00000 -0.00000 0.00000 0.00000 -0.00445 D95 -0.00100 0.00000 -0.00000 0.00000 0.00000 -0.00100 D96 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D97 3.13878 -0.00000 -0.00000 0.00000 0.00000 3.13878 D98 -0.00211 0.00000 -0.00000 0.00000 0.00000 -0.00211 D99 0.00127 -0.00000 0.00000 -0.00000 -0.00000 0.00127 D100 -3.14101 0.00000 0.00000 -0.00000 0.00000 -3.14101 D101 -3.14102 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D102 -0.00012 -0.00000 -0.00000 -0.00000 -0.00000 -0.00012 D103 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D104 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D105 -3.14047 -0.00000 0.00000 -0.00000 -0.00000 -3.14047 D106 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000192 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-5.982010D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189128 5.348777 7.722798 2 9 0 -0.345425 7.423393 1.452394 3 9 0 2.948264 10.165701 4.809978 4 8 0 2.718530 5.927436 5.037909 5 1 0 1.770795 5.741477 4.992154 6 7 0 5.181593 6.079600 1.631583 7 7 0 4.919057 8.144112 2.521551 8 7 0 4.750293 7.192595 3.467530 9 7 0 1.878811 7.720682 8.749002 10 7 0 -0.095698 9.158456 15.950903 11 6 0 5.175230 7.425945 1.443128 12 6 0 4.906198 5.971949 2.918238 13 6 0 4.411836 7.545794 4.823397 14 6 0 2.910777 7.320005 5.133457 15 6 0 2.010849 8.103663 4.117714 16 6 0 1.194631 7.402383 3.224249 17 6 0 0.434509 8.112710 2.306092 18 6 0 0.409005 9.509920 2.294822 19 6 0 1.248549 10.186718 3.156521 20 6 0 2.045475 9.496303 4.026999 21 6 0 2.558661 7.840124 6.470721 22 6 0 2.200616 7.117796 7.595225 23 6 0 1.755487 5.497123 9.348256 24 6 0 1.636426 6.840596 9.730742 25 6 0 1.267197 7.315450 11.073829 26 6 0 1.078116 6.427461 12.141866 27 6 0 0.727454 6.897143 13.397889 28 6 0 0.560997 8.273572 13.604077 29 6 0 0.749987 9.170862 12.543207 30 6 0 1.100039 8.690658 11.291811 31 6 0 0.198898 8.761895 14.898399 32 1 0 5.370840 7.891837 0.486710 33 1 0 4.811354 5.058986 3.487852 34 1 0 1.176823 6.319844 3.183083 35 1 0 -0.311566 10.012494 1.650455 36 1 0 2.570858 8.917497 6.599153 37 1 0 1.598829 4.614575 9.953464 38 1 0 1.207663 5.359287 12.005244 39 1 0 0.583384 6.205097 14.220274 40 1 0 0.621141 10.235498 12.705341 41 1 0 1.247618 9.376692 10.465408 42 1 0 4.667942 8.593806 4.963849 43 1 0 4.993827 6.930085 5.513725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.074317 0.000000 3 F 5.680103 5.444448 0.000000 4 O 2.797095 4.947892 4.250603 0.000000 5 H 2.790275 4.453890 4.581854 0.966890 0.000000 6 N 6.825823 5.690854 5.637923 4.206292 4.800136 7 N 6.505335 5.420084 3.634246 4.010989 4.667771 8 N 5.297786 5.484559 3.726773 2.862652 3.647962 9 N 2.602946 7.633878 4.757915 4.206314 4.247685 10 N 9.350711 14.604094 11.593121 11.724027 11.629863 11 C 7.257112 5.520663 4.878659 4.604709 5.198383 12 C 5.554693 5.642246 4.999974 3.046453 3.766298 13 C 4.263079 5.831824 3.001022 2.352102 3.202988 14 C 3.333347 4.915666 2.864268 1.409020 1.952249 15 C 4.540684 3.621979 2.368539 2.466483 2.530255 16 C 5.044132 2.347698 3.636715 2.790538 2.493203 17 C 6.329196 1.346201 4.099168 4.177918 3.824047 18 C 7.067310 2.373277 3.633717 5.068790 4.830242 19 C 6.718724 3.616734 2.371370 4.882822 4.837609 20 C 5.557116 4.079455 1.369737 3.769849 3.886604 21 C 2.812660 5.813002 2.884124 2.395180 2.685370 22 C 1.773650 6.656583 4.195987 2.867937 2.975732 23 C 1.688835 8.394581 6.619238 4.437534 4.362977 24 C 2.561805 8.532200 6.082037 4.901785 4.866245 25 C 3.993390 9.756239 7.084190 6.361232 6.302203 26 C 4.682527 10.829735 8.439696 7.308022 7.215868 27 C 6.061401 12.005118 9.453449 8.648352 8.548714 28 C 6.767177 12.215065 9.306739 9.139943 9.057612 29 C 6.317896 11.280945 8.100924 8.409785 8.355904 30 C 5.009206 10.025441 6.899700 7.026109 6.988080 31 C 8.191437 13.523421 10.550162 10.564657 10.475088 32 H 8.303699 5.816156 5.452520 5.622013 6.154949 33 H 4.989470 6.027096 5.594431 2.745322 3.460306 34 H 4.751499 2.555454 4.536013 2.443609 1.989987 35 H 8.054631 2.596886 4.542307 6.110976 5.809025 36 H 3.760859 6.101326 2.213955 3.376353 3.648239 37 H 2.421440 9.161756 7.687095 5.209608 5.090587 38 H 4.393487 10.864404 8.826277 7.151872 7.046036 39 H 6.747510 12.859459 10.480110 9.431425 9.315744 40 H 7.152926 11.639201 8.231472 9.041457 9.000621 41 H 4.963109 9.358824 5.958073 6.596871 6.591283 42 H 4.928137 6.231696 2.334914 3.303819 4.065715 43 H 3.904725 6.726468 3.892146 2.531538 3.474588 6 7 8 9 10 6 N 0.000000 7 N 2.263444 0.000000 8 N 2.189859 1.352310 0.000000 9 N 8.016182 6.942876 6.034752 0.000000 10 N 15.568304 14.370948 13.534505 7.604818 0.000000 11 C 1.359485 1.320751 2.081640 8.020538 15.532540 12 C 1.320194 2.208125 1.347592 6.798599 14.318630 13 C 3.595821 2.431821 1.441415 4.675166 12.113626 14 C 4.354117 3.396232 2.485028 3.781225 11.376992 15 C 4.509024 3.317687 2.959280 4.648971 12.065425 16 C 4.492461 3.862032 3.570144 5.576048 12.911873 17 C 5.208004 4.489831 4.563063 6.614437 13.695093 18 C 5.914776 4.717776 5.058856 6.856978 13.669923 19 C 5.887503 4.248301 4.617760 6.144461 12.905833 20 C 5.219877 3.514580 3.596682 5.047565 12.119333 21 C 5.778968 4.610837 3.773818 2.380552 9.932647 22 C 6.747527 5.846830 4.852249 1.340981 8.902511 23 C 8.463127 7.976128 6.813694 2.306194 7.773493 24 C 8.873766 8.027905 7.003421 1.340566 6.860257 25 C 10.295913 9.336178 8.366769 2.437848 5.388878 26 C 11.288294 10.500008 9.450630 3.718206 4.831660 27 C 12.607684 11.722593 10.718328 4.859629 3.508418 28 C 13.019372 11.909317 11.021266 5.061035 2.592655 29 C 12.176148 10.902704 10.113551 4.215834 3.511086 30 C 10.807254 9.581288 8.762872 2.830763 4.832779 31 C 14.423258 13.260766 12.403333 6.459204 1.162675 32 H 2.151917 2.099602 3.123988 8.971568 16.450794 33 H 2.150458 3.234709 2.134579 6.585145 14.007585 34 H 4.301518 4.215436 3.689484 5.782265 13.141318 35 H 6.755946 5.622196 6.072562 7.774286 14.327554 36 H 6.288589 4.768542 4.187157 2.556002 9.727478 37 H 9.178028 8.872140 7.658019 3.343205 7.712817 38 H 11.132108 10.557942 9.423577 4.077958 5.630333 39 H 13.402777 12.626082 11.574100 5.823225 3.489779 40 H 12.676645 11.249691 10.566281 4.853725 3.493931 41 H 10.216822 8.837623 8.124611 2.467149 5.651794 42 H 4.205837 2.496017 2.051619 4.782152 11.988597 43 H 3.978644 3.229946 2.077290 4.560196 11.823857 11 12 13 14 15 11 C 0.000000 12 C 2.088643 0.000000 13 C 3.467470 2.520122 0.000000 14 C 4.330992 3.272026 1.549288 0.000000 15 C 4.198334 3.790250 2.563970 1.567075 0.000000 16 C 4.360975 3.989425 3.595587 2.568466 1.398673 17 C 4.867318 4.995356 4.741028 3.841130 2.401438 18 C 5.271170 5.755922 5.125830 4.371778 2.804711 19 C 5.096705 5.585647 4.445147 3.858668 2.417460 20 C 4.556110 4.672704 3.168343 2.590226 1.396021 21 C 5.682839 4.649854 2.496910 1.477425 2.430266 22 C 6.840437 5.523347 3.571514 2.570121 3.619534 23 C 8.826439 7.176181 5.632725 4.735200 5.849600 24 C 9.030521 7.606325 5.681746 4.794668 5.765554 25 C 10.394004 9.031112 7.000693 6.163554 7.040016 26 C 11.499838 9.996850 8.119380 7.298841 8.250252 27 C 12.766309 11.319937 9.355070 8.558420 9.445869 28 C 13.034504 11.762883 9.615559 8.842068 9.598022 29 C 12.076393 10.961167 8.697440 7.937197 8.585897 30 C 10.733277 9.591401 7.356568 6.563749 7.255468 31 C 14.408086 13.170677 10.987876 10.236573 10.951694 32 H 1.081690 3.132760 4.454917 5.288776 4.951626 33 H 3.148936 1.080258 2.850878 3.381185 4.184449 34 H 4.498684 3.754919 3.828693 2.794795 2.179712 35 H 6.069444 6.719996 6.201830 5.455666 3.889038 36 H 5.965908 5.261103 2.902426 2.194491 2.670856 37 H 9.649883 7.891487 6.543901 5.680935 6.811715 38 H 11.470438 9.829965 8.162504 7.346188 8.389865 39 H 13.631983 12.102772 10.235028 9.446164 10.378050 40 H 12.468790 11.503345 9.150350 8.430656 8.956748 41 H 10.031604 9.051921 6.722853 5.951955 6.518922 42 H 3.743890 3.333980 1.087955 2.176916 2.831312 43 H 4.104697 2.768078 1.092870 2.153076 3.496325 16 17 18 19 20 16 C 0.000000 17 C 1.387574 0.000000 18 C 2.433671 1.397488 0.000000 19 C 2.785680 2.384826 1.380368 0.000000 20 C 2.398509 2.733324 2.382993 1.367295 0.000000 21 C 3.548490 4.682997 4.984715 4.266945 2.996343 22 C 4.494267 5.664267 6.084933 5.479672 4.291107 23 C 6.438015 7.627473 8.225964 7.783756 6.662830 24 C 6.545628 7.628126 7.995297 7.386973 6.304981 25 C 7.850397 8.843200 9.089728 8.421893 7.417523 26 C 8.971507 9.999837 10.339900 9.741534 8.729527 27 C 10.196886 11.162051 11.410789 10.769330 9.813582 28 C 10.435579 11.299838 11.377650 10.643509 9.768274 29 C 9.495695 10.296492 10.259661 9.454650 8.620325 30 C 8.170323 9.028848 9.060604 8.273041 7.370238 31 C 11.795149 12.611230 12.627503 11.874493 11.051540 32 H 5.017410 5.265577 5.523339 5.421038 5.115272 33 H 4.317601 5.466129 6.372975 6.252759 5.256477 34 H 1.083468 2.129439 3.399285 3.867630 3.399506 35 H 3.399726 2.143751 1.089501 2.175442 3.386747 36 H 3.947093 4.862308 4.853024 3.900146 2.688311 37 H 7.295038 8.489692 9.167054 8.796016 7.691147 38 H 9.015558 10.112006 10.590463 10.079963 9.026030 39 H 11.077892 12.066850 12.376133 11.777197 10.810763 40 H 9.911939 10.615339 10.437929 9.569534 8.825460 41 H 7.505671 8.296580 8.214591 7.353637 6.488759 42 H 4.063199 5.021661 5.108964 4.182828 2.927375 43 H 4.460791 5.698674 6.167453 5.494468 4.181938 21 22 23 24 25 21 C 0.000000 22 C 1.383641 0.000000 23 C 3.796702 2.428546 0.000000 24 C 3.532324 2.226114 1.401924 0.000000 25 C 4.809549 3.607079 2.553887 1.471630 0.000000 26 C 6.029055 4.733762 3.021360 2.509164 1.401777 27 C 7.226907 5.990809 4.406409 3.778543 2.422305 28 C 7.420466 6.334861 5.219913 4.267633 2.796226 29 C 6.474354 5.549949 4.971429 3.758440 2.422630 30 C 5.108219 4.165323 3.795483 2.479390 1.402376 31 C 8.800221 7.748953 6.624635 5.697591 4.226205 32 H 6.612065 7.821793 9.865719 10.025123 11.369221 33 H 4.659062 5.284427 6.623792 7.226893 8.671777 34 H 3.876763 4.599117 6.246685 6.584395 7.953820 35 H 6.016009 7.073233 9.160645 8.896441 9.928067 36 H 1.085070 2.090015 4.463335 3.872149 4.928368 37 H 4.843030 3.491353 1.081531 2.237451 2.942774 38 H 6.213750 4.850420 2.716376 2.747994 2.167406 39 H 8.162757 6.880387 5.060792 4.654960 3.405965 40 H 6.954299 6.190967 5.916836 4.626488 3.406743 41 H 4.476316 3.774753 4.069031 2.668836 2.149251 42 H 2.699586 3.897492 6.106952 5.914990 7.108524 43 H 2.770206 3.488540 5.219565 5.391047 6.704553 26 27 28 29 30 26 C 0.000000 27 C 1.386059 0.000000 28 C 2.411142 1.401706 0.000000 29 C 2.791952 2.429153 1.402245 0.000000 30 C 2.417672 2.791250 2.410623 1.385325 0.000000 31 C 3.717672 2.451163 1.429980 2.453136 3.718145 32 H 12.506579 13.756779 13.976610 12.974872 11.645946 33 H 9.523746 10.875012 11.434033 10.742518 9.373616 34 H 8.959972 10.240970 10.620424 9.793999 8.448558 35 H 11.173781 12.197835 12.110917 10.976671 9.833394 36 H 6.257014 7.328218 7.315952 6.221861 4.922988 37 H 2.889082 4.222970 5.271843 5.309148 4.319076 38 H 1.084639 2.129568 3.386370 3.876464 3.408607 39 H 2.148019 1.084436 2.158423 3.411168 3.875673 40 H 3.876529 3.411090 2.158818 1.084591 2.148008 41 H 3.396646 3.875329 3.396994 2.146451 1.084142 42 H 8.312871 9.462512 9.571996 8.551611 7.265151 43 H 7.714770 8.964545 9.322486 8.511456 7.186619 31 32 33 34 35 31 C 0.000000 32 H 15.336321 0.000000 33 H 12.852504 4.164723 0.000000 34 H 12.007022 5.227941 3.859076 0.000000 35 H 13.316628 6.175859 7.359184 4.266136 0.000000 36 H 8.632954 6.801017 5.439496 4.512279 5.830694 37 H 6.603972 10.704575 7.233391 6.994575 10.085985 38 H 4.578831 12.506897 9.253256 8.874353 11.453474 39 H 2.672995 14.641571 11.591987 11.053728 13.164253 40 H 2.675686 13.317181 11.371730 10.310893 11.096404 41 H 4.596650 10.898631 8.945898 7.898202 8.974336 42 H 10.894764 4.586022 3.833286 4.530998 6.147093 43 H 10.696681 5.132054 2.763778 4.513735 7.250744 36 37 38 39 40 36 H 0.000000 37 H 5.541785 0.000000 38 H 6.613999 2.217524 0.000000 39 H 8.329985 4.665464 2.451831 0.000000 40 H 6.544009 6.334309 4.961005 4.305877 0.000000 41 H 4.112148 4.802415 4.302584 4.959762 2.479378 42 H 2.678947 7.081666 8.486277 10.395718 8.888332 43 H 3.316434 6.049701 7.677387 9.786808 9.042426 41 42 43 41 H 0.000000 42 H 6.525234 0.000000 43 H 6.673765 1.782282 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149771 0.0583449 0.0552109 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4227624373 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-76523.chk" B after Tr= -0.000018 0.000012 -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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 223. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3337 228. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 559. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 2721 2493. Error on total polarization charges = 0.00859 SCF Done: E(RAPF) = -1753.54146661 A.U. after 5 cycles NFock= 5 Conv=0.41D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000443 -0.000000229 0.000000152 2 9 -0.000001111 -0.000000445 0.000000649 3 9 -0.000000457 0.000000265 0.000000300 4 8 -0.000001261 -0.000000582 0.000000352 5 1 0.000000609 -0.000000064 0.000000147 6 7 -0.000001102 -0.000000041 -0.000000604 7 7 -0.000000838 0.000000088 -0.000000614 8 7 -0.000001127 0.000000361 -0.000000257 9 7 0.000000403 0.000000079 -0.000000154 10 7 0.000001745 0.000000144 0.000000767 11 6 -0.000001147 0.000000356 -0.000000693 12 6 -0.000000487 0.000000034 -0.000000952 13 6 -0.000000348 -0.000000025 -0.000000513 14 6 -0.000000121 0.000000554 -0.000000070 15 6 -0.000000875 0.000000008 -0.000000047 16 6 -0.000000691 0.000000029 0.000000276 17 6 -0.000001170 -0.000000835 -0.000000044 18 6 -0.000001509 0.000000023 0.000000494 19 6 -0.000000637 0.000000045 0.000000588 20 6 -0.000001165 -0.000000598 -0.000001127 21 6 -0.000000135 -0.000000291 -0.000000108 22 6 0.000000212 0.000000286 -0.000000028 23 6 0.000000641 0.000000198 -0.000000005 24 6 0.000000851 -0.000000128 0.000000100 25 6 0.000000870 -0.000000043 0.000000393 26 6 0.000001336 -0.000000206 0.000000093 27 6 0.000001411 -0.000000100 0.000000669 28 6 0.000001351 0.000000080 0.000000577 29 6 0.000001061 0.000000314 0.000000159 30 6 0.000000827 0.000000107 0.000000240 31 6 0.000001741 -0.000000236 -0.000000243 32 1 -0.000001476 0.000000147 -0.000000601 33 1 -0.000000475 0.000000369 -0.000000445 34 1 -0.000000660 -0.000000103 0.000000427 35 1 -0.000001361 -0.000000523 0.000000420 36 1 -0.000000188 0.000000050 -0.000000249 37 1 0.000000987 0.000000083 0.000000098 38 1 0.000001310 0.000000215 0.000000353 39 1 0.000001752 0.000000106 0.000000249 40 1 0.000001022 -0.000000094 0.000000209 41 1 0.000000578 -0.000000017 0.000000197 42 1 -0.000000522 0.000000122 -0.000000566 43 1 -0.000000287 0.000000499 -0.000000589 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001752 RMS 0.000000654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000825 RMS 0.000000148 Search for a local minimum. Step number 25 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 25 DE= -1.32D-11 DEPred=-5.98D-11 R= 2.20D-01 Trust test= 2.20D-01 RLast= 1.24D-04 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00056 0.00326 0.00419 0.00655 0.01068 Eigenvalues --- 0.01199 0.01497 0.01526 0.01709 0.01787 Eigenvalues --- 0.01794 0.01827 0.01868 0.02014 0.02063 Eigenvalues --- 0.02064 0.02126 0.02130 0.02134 0.02149 Eigenvalues --- 0.02169 0.02172 0.02200 0.02206 0.02221 Eigenvalues --- 0.02293 0.02336 0.02398 0.02474 0.02505 Eigenvalues --- 0.02535 0.03670 0.04685 0.04814 0.05540 Eigenvalues --- 0.05769 0.06223 0.06495 0.07172 0.07388 Eigenvalues --- 0.07771 0.08355 0.09363 0.11990 0.12836 Eigenvalues --- 0.15245 0.15703 0.15793 0.15936 0.15985 Eigenvalues --- 0.16001 0.16005 0.16009 0.16026 0.16125 Eigenvalues --- 0.16252 0.16545 0.18997 0.20607 0.22044 Eigenvalues --- 0.22637 0.22958 0.23140 0.23685 0.23862 Eigenvalues --- 0.23939 0.24157 0.24353 0.24779 0.24982 Eigenvalues --- 0.25077 0.25137 0.25414 0.25834 0.26333 Eigenvalues --- 0.27183 0.28002 0.31838 0.32792 0.34166 Eigenvalues --- 0.34348 0.34654 0.34956 0.35173 0.35318 Eigenvalues --- 0.35358 0.35400 0.35447 0.35529 0.35657 Eigenvalues --- 0.35802 0.35893 0.36215 0.36604 0.39655 Eigenvalues --- 0.39715 0.40742 0.41225 0.41725 0.42366 Eigenvalues --- 0.43330 0.44330 0.44516 0.45361 0.45742 Eigenvalues --- 0.46359 0.46514 0.46645 0.47097 0.48586 Eigenvalues --- 0.49123 0.50766 0.51457 0.51774 0.52136 Eigenvalues --- 0.53629 0.54069 0.54836 0.56500 0.57972 Eigenvalues --- 0.59767 0.65508 1.26661 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-1.51607058D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.62602650D-04 Quartic linear search produced a step of -0.51582. Iteration 1 RMS(Cart)= 0.00003463 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35171 0.00000 -0.00000 0.00000 0.00000 3.35171 R2 3.19144 -0.00000 -0.00000 0.00000 -0.00000 3.19143 R3 2.54395 -0.00000 -0.00000 -0.00000 -0.00000 2.54395 R4 2.58843 0.00000 -0.00000 0.00000 0.00000 2.58843 R5 1.82716 -0.00000 0.00000 -0.00000 -0.00000 1.82716 R6 2.66266 0.00000 -0.00000 0.00000 0.00000 2.66266 R7 2.56905 0.00000 0.00000 0.00000 0.00000 2.56906 R8 2.49481 -0.00000 0.00000 -0.00000 -0.00000 2.49480 R9 2.55550 -0.00000 0.00000 -0.00000 -0.00000 2.55549 R10 2.49586 -0.00000 -0.00000 -0.00000 -0.00000 2.49586 R11 2.54658 0.00000 -0.00000 0.00000 0.00000 2.54658 R12 2.72388 -0.00000 0.00000 -0.00000 -0.00000 2.72388 R13 2.53409 -0.00000 -0.00000 0.00000 -0.00000 2.53409 R14 2.53330 0.00000 0.00000 -0.00000 0.00000 2.53330 R15 2.19714 0.00000 -0.00000 0.00000 0.00000 2.19714 R16 2.04410 -0.00000 0.00000 -0.00000 -0.00000 2.04410 R17 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92773 -0.00000 -0.00000 -0.00000 -0.00000 2.92773 R19 2.05594 -0.00000 0.00000 -0.00000 -0.00000 2.05594 R20 2.06522 -0.00000 0.00000 -0.00000 -0.00000 2.06522 R21 2.96134 0.00000 -0.00000 0.00000 -0.00000 2.96134 R22 2.79193 -0.00000 -0.00000 0.00000 -0.00000 2.79193 R23 2.64311 -0.00000 0.00000 -0.00000 -0.00000 2.64311 R24 2.63810 -0.00000 0.00000 -0.00000 0.00000 2.63810 R25 2.62214 -0.00000 -0.00000 0.00000 -0.00000 2.62214 R26 2.04746 -0.00000 0.00000 -0.00000 -0.00000 2.04746 R27 2.64087 0.00000 -0.00000 0.00000 0.00000 2.64087 R28 2.60852 0.00000 -0.00000 0.00000 0.00000 2.60852 R29 2.05886 -0.00000 0.00000 -0.00000 -0.00000 2.05886 R30 2.58381 -0.00000 -0.00000 -0.00000 -0.00000 2.58381 R31 2.61470 -0.00000 0.00000 -0.00000 -0.00000 2.61470 R32 2.05049 0.00000 0.00000 -0.00000 0.00000 2.05049 R33 2.64925 -0.00000 -0.00000 -0.00000 -0.00000 2.64925 R34 2.04380 -0.00000 0.00000 -0.00000 -0.00000 2.04380 R35 2.78098 0.00000 -0.00000 0.00000 0.00000 2.78098 R36 2.64897 0.00000 -0.00000 0.00000 -0.00000 2.64897 R37 2.65011 0.00000 -0.00000 0.00000 0.00000 2.65011 R38 2.61927 0.00000 0.00000 -0.00000 0.00000 2.61927 R39 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R40 2.64884 0.00000 -0.00000 0.00000 0.00000 2.64884 R41 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 R42 2.64986 0.00000 -0.00000 0.00000 0.00000 2.64986 R43 2.70227 -0.00000 0.00000 -0.00000 -0.00000 2.70227 R44 2.61788 -0.00000 0.00000 -0.00000 -0.00000 2.61788 R45 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R46 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 A1 1.55408 -0.00000 -0.00000 -0.00000 -0.00000 1.55408 A2 1.90395 0.00000 -0.00000 0.00000 0.00000 1.90395 A3 1.78736 -0.00000 -0.00000 -0.00000 -0.00000 1.78736 A4 1.78522 0.00000 0.00000 -0.00000 -0.00000 1.78522 A5 1.91534 -0.00000 -0.00000 0.00000 0.00000 1.91534 A6 2.11169 -0.00000 0.00000 -0.00000 -0.00000 2.11169 A7 2.25562 0.00000 -0.00000 0.00000 0.00000 2.25562 A8 1.95879 -0.00000 -0.00000 -0.00000 -0.00000 1.95879 A9 2.01111 0.00000 -0.00000 0.00000 0.00000 2.01111 A10 2.15108 0.00000 -0.00000 0.00000 0.00000 2.15108 A11 2.12097 -0.00000 0.00000 -0.00000 -0.00000 2.12097 A12 1.92573 0.00000 0.00000 -0.00000 0.00000 1.92573 A13 2.21571 0.00000 0.00000 0.00000 0.00000 2.21571 A14 2.14175 -0.00000 -0.00000 -0.00000 -0.00000 2.14175 A15 1.96064 -0.00000 0.00000 -0.00000 -0.00000 1.96064 A16 1.87780 -0.00000 -0.00000 0.00000 0.00000 1.87780 A17 1.90825 0.00000 -0.00000 0.00000 0.00000 1.90825 A18 1.92050 0.00000 0.00000 0.00000 0.00000 1.92051 A19 1.88329 0.00000 0.00000 -0.00000 -0.00000 1.88329 A20 1.91325 -0.00000 -0.00000 -0.00000 -0.00000 1.91325 A21 1.83657 0.00000 0.00000 -0.00000 -0.00000 1.83657 A22 1.95188 0.00000 -0.00000 0.00000 0.00000 1.95189 A23 1.95713 -0.00000 -0.00000 -0.00000 -0.00000 1.95713 A24 1.93242 -0.00000 0.00000 0.00000 0.00000 1.93242 A25 1.93987 0.00000 0.00000 0.00000 0.00000 1.93987 A26 1.84811 0.00000 -0.00000 -0.00000 -0.00001 1.84810 A27 2.09260 0.00000 0.00000 0.00000 0.00000 2.09260 A28 2.12556 -0.00000 -0.00000 -0.00000 -0.00000 2.12556 A29 2.06365 0.00000 -0.00000 0.00000 -0.00000 2.06365 A30 2.07796 0.00000 0.00000 -0.00000 0.00000 2.07796 A31 2.13509 -0.00000 0.00000 -0.00000 0.00000 2.13509 A32 2.06842 0.00000 -0.00000 0.00000 -0.00000 2.06842 A33 2.06561 0.00000 0.00000 -0.00000 -0.00000 2.06561 A34 2.09008 0.00000 0.00000 0.00000 0.00000 2.09008 A35 2.12604 -0.00000 -0.00000 -0.00000 -0.00000 2.12604 A36 2.06470 0.00000 -0.00000 0.00000 0.00000 2.06471 A37 2.06921 -0.00000 -0.00000 -0.00000 -0.00000 2.06921 A38 2.14753 0.00000 0.00000 0.00000 0.00000 2.14753 A39 2.09941 -0.00000 0.00000 -0.00000 -0.00000 2.09941 A40 2.05638 -0.00000 -0.00000 -0.00000 -0.00000 2.05638 A41 2.09590 -0.00000 0.00000 -0.00000 0.00000 2.09590 A42 2.13015 0.00000 -0.00000 0.00000 0.00000 2.13015 A43 2.23128 -0.00000 0.00000 -0.00000 -0.00000 2.23128 A44 2.04205 0.00000 0.00000 -0.00000 -0.00000 2.04205 A45 2.00982 0.00000 -0.00000 0.00000 0.00000 2.00982 A46 1.96597 0.00000 0.00000 0.00000 0.00000 1.96597 A47 2.19053 -0.00000 -0.00000 -0.00000 -0.00000 2.19053 A48 2.12545 0.00000 0.00000 -0.00000 0.00000 2.12545 A49 1.94827 0.00000 0.00000 0.00000 0.00000 1.94827 A50 2.09913 -0.00000 -0.00000 0.00000 0.00000 2.09914 A51 2.23575 -0.00000 0.00000 -0.00000 -0.00000 2.23575 A52 1.99761 -0.00000 -0.00000 0.00000 0.00000 1.99761 A53 2.09658 0.00000 -0.00000 0.00000 0.00000 2.09658 A54 2.18894 -0.00000 0.00000 -0.00000 -0.00000 2.18894 A55 2.12328 0.00000 -0.00000 -0.00000 -0.00000 2.12328 A56 2.08081 -0.00000 0.00000 -0.00000 0.00000 2.08081 A57 2.07910 0.00000 0.00000 0.00000 0.00000 2.07910 A58 2.10587 -0.00000 -0.00000 -0.00000 -0.00000 2.10587 A59 2.10805 0.00000 -0.00000 0.00000 0.00000 2.10805 A60 2.06926 -0.00000 0.00000 0.00000 0.00000 2.06926 A61 2.08989 -0.00000 0.00000 -0.00000 -0.00000 2.08989 A62 2.09968 -0.00000 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-0.78742 D7 1.28559 0.00000 -0.00000 0.00001 0.00001 1.28559 D8 0.00247 -0.00000 0.00000 -0.00000 0.00000 0.00247 D9 3.13680 -0.00000 -0.00000 0.00000 -0.00000 3.13680 D10 -0.00473 0.00000 0.00000 -0.00000 0.00000 -0.00473 D11 3.13787 0.00000 -0.00000 0.00000 0.00000 3.13787 D12 -0.00371 0.00000 0.00000 -0.00000 0.00000 -0.00371 D13 -3.11325 0.00000 0.00000 -0.00000 0.00000 -3.11325 D14 0.00075 -0.00000 -0.00000 0.00000 -0.00000 0.00074 D15 -3.13371 -0.00000 -0.00000 0.00000 -0.00000 -3.13372 D16 0.00561 -0.00000 -0.00001 0.00000 -0.00000 0.00561 D17 -3.13694 -0.00000 -0.00000 -0.00000 -0.00000 -3.13694 D18 3.11173 -0.00000 -0.00000 0.00000 -0.00000 3.11173 D19 -0.03082 0.00000 0.00000 -0.00000 0.00000 -0.03082 D20 1.78399 -0.00000 -0.00000 0.00000 -0.00000 1.78399 D21 -0.33230 0.00000 -0.00000 -0.00000 -0.00000 -0.33230 D22 -2.40895 0.00000 -0.00000 -0.00000 -0.00000 -2.40896 D23 -1.31865 -0.00000 -0.00001 0.00000 -0.00000 -1.31865 D24 2.84824 0.00000 -0.00001 -0.00000 -0.00001 2.84824 D25 0.77159 0.00000 -0.00000 -0.00000 -0.00001 0.77159 D26 0.01023 -0.00000 -0.00000 0.00000 -0.00000 0.01023 D27 -3.08082 -0.00000 -0.00000 0.00000 -0.00000 -3.08082 D28 -0.01016 -0.00000 0.00000 -0.00000 -0.00000 -0.01016 D29 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D30 1.13871 0.00000 0.00002 0.00001 0.00003 1.13874 D31 -0.97320 0.00000 0.00002 0.00001 0.00003 -0.97317 D32 -3.02215 0.00000 0.00002 0.00001 0.00003 -3.02211 D33 -3.05284 0.00000 0.00002 0.00002 0.00003 -3.05281 D34 1.11844 -0.00000 0.00002 0.00001 0.00003 1.11847 D35 -0.93051 -0.00000 0.00002 0.00002 0.00004 -0.93048 D36 -0.96599 0.00000 0.00002 0.00001 0.00003 -0.96596 D37 -3.07790 -0.00000 0.00002 0.00001 0.00003 -3.07787 D38 1.15633 -0.00000 0.00002 0.00001 0.00003 1.15637 D39 -0.04641 -0.00000 0.00000 0.00001 0.00001 -0.04640 D40 -3.13060 -0.00000 0.00000 0.00001 0.00001 -3.13060 D41 1.99573 0.00000 0.00000 0.00001 0.00001 1.99574 D42 -1.08847 0.00000 0.00000 0.00001 0.00001 -1.08846 D43 -2.18300 0.00000 0.00000 0.00001 0.00001 -2.18299 D44 1.01599 0.00000 0.00000 0.00001 0.00001 1.01600 D45 0.10693 -0.00000 -0.00000 -0.00001 -0.00001 0.10691 D46 -3.02585 -0.00000 -0.00000 -0.00001 -0.00001 -3.02586 D47 -1.94340 -0.00000 -0.00001 -0.00001 -0.00002 -1.94342 D48 1.20701 -0.00000 -0.00000 -0.00001 -0.00001 1.20699 D49 2.24018 0.00000 -0.00001 -0.00001 -0.00002 2.24016 D50 -0.89260 0.00000 -0.00000 -0.00001 -0.00001 -0.89261 D51 -3.10891 -0.00000 -0.00000 -0.00000 -0.00000 -3.10892 D52 -0.03118 0.00000 0.00000 -0.00000 -0.00000 -0.03118 D53 -0.02270 -0.00000 -0.00000 -0.00000 -0.00000 -0.02270 D54 3.05503 0.00000 0.00000 -0.00000 -0.00000 3.05503 D55 0.05870 -0.00000 0.00000 -0.00000 -0.00000 0.05870 D56 -3.12455 0.00000 0.00001 -0.00000 0.00001 -3.12455 D57 -3.02642 -0.00000 0.00000 -0.00000 -0.00000 -3.02642 D58 0.07352 0.00000 0.00000 0.00000 0.00001 0.07353 D59 3.14095 0.00000 -0.00000 0.00000 -0.00000 3.14095 D60 -0.05873 -0.00000 -0.00000 -0.00000 -0.00000 -0.05873 D61 0.06076 -0.00000 -0.00000 0.00000 -0.00000 0.06076 D62 -3.13892 -0.00000 -0.00001 0.00000 -0.00001 -3.13892 D63 -3.11008 0.00000 0.00000 0.00000 0.00000 -3.11008 D64 0.09294 -0.00000 0.00001 -0.00000 0.00000 0.09294 D65 0.09039 0.00000 0.00000 0.00000 0.00001 0.09040 D66 -2.98977 0.00000 0.00001 -0.00000 0.00001 -2.98977 D67 -0.03950 -0.00000 -0.00000 -0.00000 -0.00000 -0.03950 D68 3.03772 0.00000 -0.00000 0.00000 -0.00000 3.03772 D69 3.05695 0.00000 -0.00000 0.00001 0.00000 3.05695 D70 -0.04207 -0.00000 -0.00000 0.00000 -0.00000 -0.04207 D71 0.07943 -0.00000 0.00000 0.00000 0.00000 0.07944 D72 -3.11948 0.00000 0.00000 0.00000 0.00000 -3.11948 D73 -3.07084 -0.00000 -0.00000 0.00000 -0.00000 -3.07084 D74 0.01344 -0.00000 0.00000 -0.00000 0.00000 0.01344 D75 0.00547 0.00000 0.00000 0.00000 0.00000 0.00548 D76 3.13649 0.00000 0.00000 -0.00000 -0.00000 3.13649 D77 -3.12772 0.00000 0.00000 0.00000 0.00001 -3.12771 D78 0.00329 -0.00000 0.00000 0.00000 0.00000 0.00330 D79 -3.07990 -0.00000 0.00000 0.00003 0.00004 -3.07986 D80 0.06171 -0.00000 0.00000 0.00003 0.00004 0.06174 D81 0.07283 0.00000 0.00000 0.00004 0.00004 0.07287 D82 -3.06875 0.00000 0.00000 0.00004 0.00004 -3.06871 D83 -3.13895 0.00000 0.00000 0.00000 0.00000 -3.13895 D84 0.00805 0.00000 0.00000 0.00000 0.00000 0.00806 D85 0.00263 0.00000 0.00000 0.00000 0.00000 0.00263 D86 -3.13355 -0.00000 0.00000 0.00000 0.00000 -3.13354 D87 3.13923 -0.00000 -0.00000 -0.00000 -0.00000 3.13923 D88 -0.00122 -0.00000 -0.00000 -0.00000 -0.00000 -0.00122 D89 -0.00236 -0.00000 -0.00000 -0.00000 -0.00000 -0.00236 D90 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 D91 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D92 -3.14075 -0.00000 0.00000 0.00000 0.00000 -3.14075 D93 3.13533 -0.00000 -0.00000 -0.00000 -0.00000 3.13533 D94 -0.00445 -0.00000 -0.00000 -0.00000 -0.00000 -0.00445 D95 -0.00100 0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D96 3.14129 -0.00000 -0.00000 0.00000 0.00000 3.14129 D97 3.13878 0.00000 -0.00000 -0.00000 -0.00000 3.13878 D98 -0.00211 0.00000 -0.00000 -0.00000 -0.00000 -0.00211 D99 0.00127 0.00000 0.00000 0.00000 0.00000 0.00127 D100 -3.14101 0.00000 -0.00000 0.00000 0.00000 -3.14101 D101 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D102 -0.00012 0.00000 0.00000 -0.00000 -0.00000 -0.00012 D103 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D104 3.14086 -0.00000 -0.00000 0.00000 -0.00000 3.14086 D105 -3.14047 -0.00000 0.00000 0.00000 0.00000 -3.14047 D106 -0.00004 -0.00000 -0.00000 0.00000 0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000150 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-3.732033D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189110 5.348769 7.722801 2 9 0 -0.345447 7.423391 1.452438 3 9 0 2.948315 10.165675 4.809970 4 8 0 2.718544 5.927414 5.037920 5 1 0 1.770809 5.741460 4.992160 6 7 0 5.181564 6.079649 1.631532 7 7 0 4.919060 8.144139 2.521561 8 7 0 4.750295 7.192598 3.467515 9 7 0 1.878825 7.720680 8.749003 10 7 0 -0.095716 9.158475 15.950892 11 6 0 5.175212 7.426000 1.443116 12 6 0 4.906184 5.971965 2.918187 13 6 0 4.411856 7.545762 4.823395 14 6 0 2.910799 7.319983 5.133463 15 6 0 2.010868 8.103645 4.117726 16 6 0 1.194631 7.402371 3.224274 17 6 0 0.434505 8.112703 2.306124 18 6 0 0.409013 9.509913 2.294852 19 6 0 1.248578 10.186706 3.156536 20 6 0 2.045509 9.496285 4.027003 21 6 0 2.558689 7.840109 6.470726 22 6 0 2.200626 7.117788 7.595229 23 6 0 1.755459 5.497122 9.348255 24 6 0 1.636420 6.840597 9.730742 25 6 0 1.267190 7.315455 11.073826 26 6 0 1.078132 6.427471 12.141872 27 6 0 0.727468 6.897157 13.397893 28 6 0 0.560984 8.273585 13.604070 29 6 0 0.749951 9.170870 12.543192 30 6 0 1.100007 8.690662 11.291798 31 6 0 0.198882 8.761912 14.898389 32 1 0 5.370817 7.891916 0.486708 33 1 0 4.811337 5.058988 3.487778 34 1 0 1.176808 6.319832 3.183114 35 1 0 -0.311564 10.012491 1.650495 36 1 0 2.570903 8.917482 6.599155 37 1 0 1.598778 4.614577 9.953461 38 1 0 1.207703 5.359300 12.005260 39 1 0 0.583416 6.205115 14.220284 40 1 0 0.621086 10.235504 12.705317 41 1 0 1.247568 9.376692 10.465389 42 1 0 4.667980 8.593766 4.963875 43 1 0 4.993845 6.930026 5.513699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.074283 0.000000 3 F 5.680103 5.444448 0.000000 4 O 2.797091 4.947895 4.250602 0.000000 5 H 2.790266 4.453882 4.581855 0.966889 0.000000 6 N 6.825872 5.690832 5.637862 4.206320 4.800151 7 N 6.505354 5.420105 3.634180 4.011011 4.667785 8 N 5.297815 5.484559 3.726729 2.862670 3.647970 9 N 2.602946 7.633847 4.757919 4.206313 4.247687 10 N 9.350709 14.604042 11.593132 11.724025 11.629862 11 C 7.257145 5.520668 4.878586 4.604737 5.198399 12 C 5.554744 5.642223 4.999930 3.046477 3.766308 13 C 4.263091 5.831831 3.001013 2.352101 3.202986 14 C 3.333346 4.915666 2.864266 1.409021 1.952250 15 C 4.540670 3.621978 2.368539 2.466484 2.530253 16 C 5.044107 2.347698 3.636714 2.790541 2.493196 17 C 6.329167 1.346201 4.099168 4.177922 3.824041 18 C 7.067284 2.373278 3.633717 5.068792 4.830238 19 C 6.718707 3.616735 2.371370 4.882825 4.837608 20 C 5.557107 4.079454 1.369737 3.769850 3.886605 21 C 2.812660 5.812992 2.884125 2.395180 2.685375 22 C 1.773651 6.656558 4.195989 2.867936 2.975733 23 C 1.688835 8.394537 6.619239 4.437530 4.362969 24 C 2.561805 8.532161 6.082040 4.901783 4.866243 25 C 3.993389 9.756196 7.084196 6.361230 6.302202 26 C 4.682526 10.829701 8.439700 7.308018 7.215870 27 C 6.061400 12.005081 9.453454 8.648348 8.548715 28 C 6.767176 12.215016 9.306748 9.139940 9.057611 29 C 6.317895 11.280886 8.100936 8.409784 8.355901 30 C 5.009205 10.025384 6.899710 7.026108 6.988076 31 C 8.191435 13.523369 10.550172 10.564654 10.475087 32 H 8.303728 5.816169 5.452439 5.622042 6.154967 33 H 4.989536 6.027058 5.594399 2.745339 3.460310 34 H 4.751471 2.555453 4.536012 2.443613 1.989974 35 H 8.054600 2.596886 4.542308 6.110978 5.809020 36 H 3.760859 6.101320 2.213958 3.376353 3.648246 37 H 2.421440 9.161705 7.687096 5.209603 5.090576 38 H 4.393486 10.864381 8.826277 7.151868 7.046041 39 H 6.747508 12.859428 10.480114 9.431421 9.315747 40 H 7.152925 11.639134 8.231486 9.041456 9.000615 41 H 4.963109 9.358758 5.958086 6.596870 6.591276 42 H 4.928131 6.231726 2.334916 3.303818 4.065716 43 H 3.904747 6.726462 3.892154 2.531520 3.474573 6 7 8 9 10 6 N 0.000000 7 N 2.263444 0.000000 8 N 2.189859 1.352310 0.000000 9 N 8.016200 6.942866 6.034760 0.000000 10 N 15.568331 14.370935 13.534519 7.604818 0.000000 11 C 1.359486 1.320751 2.081640 8.020536 15.532538 12 C 1.320194 2.208125 1.347593 6.798626 14.318667 13 C 3.595821 2.431820 1.441415 4.675173 12.113638 14 C 4.354116 3.396230 2.485027 3.781225 11.376992 15 C 4.508995 3.317675 2.959264 4.648960 12.065412 16 C 4.492445 3.862046 3.570143 5.576027 12.911843 17 C 5.207970 4.489837 4.563055 6.614411 13.695052 18 C 5.914723 4.717760 5.058836 6.856951 13.669883 19 C 5.887439 4.248260 4.617729 6.144444 12.905810 20 C 5.219820 3.514534 3.596647 5.047558 12.119327 21 C 5.778970 4.610823 3.773816 2.380552 9.932648 22 C 6.747548 5.846827 4.852261 1.340981 8.902510 23 C 8.463176 7.976141 6.813721 2.306194 7.773491 24 C 8.873798 8.027904 7.003438 1.340566 6.860256 25 C 10.295944 9.336172 8.366785 2.437849 5.388878 26 C 11.288329 10.500003 9.450644 3.718206 4.831660 27 C 12.607718 11.722585 10.718341 4.859629 3.508417 28 C 13.019400 11.909307 11.021280 5.061036 2.592654 29 C 12.176172 10.902694 10.113566 4.215836 3.511086 30 C 10.807278 9.581280 8.762889 2.830765 4.832779 31 C 14.423285 13.260754 12.403346 6.459204 1.162675 32 H 2.151918 2.099601 3.123988 8.971558 16.450779 33 H 2.150458 3.234708 2.134579 6.585189 14.007646 34 H 4.301531 4.215472 3.689501 5.782242 13.141284 35 H 6.755891 5.622181 6.072543 7.774254 14.327501 36 H 6.288572 4.768509 4.187141 2.556004 9.727482 37 H 9.178088 8.872160 7.658052 3.343204 7.712813 38 H 11.132147 10.557937 9.423589 4.077956 5.630333 39 H 13.402813 12.626074 11.574112 5.823224 3.489779 40 H 12.676664 11.249678 10.566297 4.853727 3.493931 41 H 10.216841 8.837615 8.124629 2.467152 5.651794 42 H 4.205837 2.496018 2.051620 4.782139 11.988587 43 H 3.978643 3.229947 2.077290 4.560228 11.823900 11 12 13 14 15 11 C 0.000000 12 C 2.088643 0.000000 13 C 3.467469 2.520122 0.000000 14 C 4.330989 3.272027 1.549287 0.000000 15 C 4.198312 3.790225 2.563971 1.567075 0.000000 16 C 4.360976 3.989408 3.595593 2.568467 1.398673 17 C 4.867304 4.995326 4.741033 3.841130 2.401438 18 C 5.271129 5.755880 5.125834 4.371777 2.804710 19 C 5.096643 5.585600 4.445148 3.858668 2.417461 20 C 4.556051 4.672661 3.168340 2.590226 1.396021 21 C 5.682829 4.649863 2.496912 1.477425 2.430261 22 C 6.840443 5.523375 3.571521 2.570121 3.619523 23 C 8.826467 7.176233 5.632738 4.735199 5.849584 24 C 9.030532 7.606365 5.681757 4.794667 5.765540 25 C 10.394010 9.031151 7.000704 6.163553 7.040002 26 C 11.499848 9.996891 8.119384 7.298838 8.250240 27 C 12.766316 11.319977 9.355075 8.558418 9.445858 28 C 13.034505 11.762921 9.615571 8.842068 9.598009 29 C 12.076390 10.961203 8.697459 7.937199 8.585881 30 C 10.733276 9.591437 7.356588 6.563751 7.255451 31 C 14.408085 13.170715 10.987888 10.236573 10.951680 32 H 1.081690 3.132760 4.454916 5.288773 4.951603 33 H 3.148936 1.080258 2.850878 3.381186 4.184423 34 H 4.498715 3.754922 3.828702 2.794796 2.179712 35 H 6.069403 6.719954 6.201834 5.455666 3.889037 36 H 5.965877 5.261096 2.902421 2.194490 2.670854 37 H 9.649921 7.891548 6.543916 5.680934 6.811697 38 H 11.470452 9.830005 8.162499 7.346183 8.389856 39 H 13.631992 12.102813 10.235029 9.446162 10.378040 40 H 12.468783 11.503379 9.150374 8.430659 8.956731 41 H 10.031600 9.051955 6.722880 5.951959 6.518903 42 H 3.743890 3.333980 1.087955 2.176916 2.831330 43 H 4.104697 2.768077 1.092869 2.153074 3.496324 16 17 18 19 20 16 C 0.000000 17 C 1.387574 0.000000 18 C 2.433671 1.397488 0.000000 19 C 2.785682 2.384828 1.380368 0.000000 20 C 2.398508 2.733323 2.382992 1.367295 0.000000 21 C 3.548481 4.682988 4.984704 4.266939 2.996340 22 C 4.494247 5.664245 6.084911 5.479658 4.291101 23 C 6.437984 7.627437 8.225929 7.783734 6.662819 24 C 6.545601 7.628093 7.995264 7.386952 6.304972 25 C 7.850368 8.843165 9.089692 8.421872 7.417514 26 C 8.971485 9.999809 10.339873 9.741518 8.729521 27 C 10.196862 11.162021 11.410760 10.769313 9.813576 28 C 10.435549 11.299799 11.377611 10.643486 9.768266 29 C 9.495660 10.296445 10.259613 9.454622 8.620315 30 C 8.170287 9.028802 9.060557 8.273012 7.370228 31 C 11.795118 12.611190 12.627463 11.874469 11.051532 32 H 5.017415 5.265567 5.523295 5.420968 5.115208 33 H 4.317574 5.466090 6.372932 6.252717 5.256441 34 H 1.083468 2.129439 3.399285 3.867631 3.399506 35 H 3.399725 2.143750 1.089501 2.175442 3.386746 36 H 3.947089 4.862302 4.853017 3.900142 2.688312 37 H 7.295004 8.489651 9.167014 8.795991 7.691134 38 H 9.015543 10.111987 10.590445 10.079952 9.026026 39 H 11.077872 12.066825 12.376108 11.777183 10.810759 40 H 9.911900 10.615286 10.437875 9.569501 8.825449 41 H 7.505630 8.296526 8.214536 7.353602 6.488746 42 H 4.063224 5.021690 5.108993 4.182851 2.927392 43 H 4.460786 5.698671 6.167454 5.494472 4.181942 21 22 23 24 25 21 C 0.000000 22 C 1.383641 0.000000 23 C 3.796701 2.428545 0.000000 24 C 3.532324 2.226113 1.401924 0.000000 25 C 4.809549 3.607078 2.553886 1.471630 0.000000 26 C 6.029054 4.733761 3.021359 2.509164 1.401777 27 C 7.226906 5.990808 4.406408 3.778543 2.422305 28 C 7.420467 6.334861 5.219911 4.267632 2.796225 29 C 6.474357 5.549949 4.971427 3.758440 2.422630 30 C 5.108222 4.165324 3.795481 2.479391 1.402376 31 C 8.800222 7.748953 6.624633 5.697591 4.226204 32 H 6.612050 7.821793 9.865742 10.025126 11.369218 33 H 4.659080 5.284470 6.623862 7.226951 8.671836 34 H 3.876755 4.599097 6.246651 6.584366 7.953789 35 H 6.015997 7.073208 9.160603 8.896401 9.928023 36 H 1.085070 2.090016 4.463335 3.872150 4.928371 37 H 4.843029 3.491353 1.081531 2.237450 2.942772 38 H 6.213746 4.850417 2.716377 2.747994 2.167406 39 H 8.162755 6.880385 5.060791 4.654959 3.405965 40 H 6.954304 6.190969 5.916834 4.626488 3.406743 41 H 4.476322 3.774756 4.069029 2.668836 2.149251 42 H 2.699575 3.897482 6.106944 5.914979 7.108513 43 H 2.770223 3.488566 5.219596 5.391081 6.704590 26 27 28 29 30 26 C 0.000000 27 C 1.386059 0.000000 28 C 2.411141 1.401706 0.000000 29 C 2.791952 2.429154 1.402245 0.000000 30 C 2.417672 2.791251 2.410622 1.385324 0.000000 31 C 3.717672 2.451163 1.429980 2.453136 3.718144 32 H 12.506581 13.756777 13.976600 12.974857 11.645934 33 H 9.523807 10.875074 11.434093 10.742576 9.373674 34 H 8.959947 10.240943 10.620391 9.793961 8.448520 35 H 11.173746 12.197797 12.110867 10.976611 9.833336 36 H 6.257014 7.328219 7.315956 6.221868 4.922995 37 H 2.889082 4.222968 5.271840 5.309144 4.319072 38 H 1.084639 2.129568 3.386370 3.876464 3.408607 39 H 2.148019 1.084435 2.158423 3.411169 3.875673 40 H 3.876529 3.411091 2.158819 1.084591 2.148007 41 H 3.396646 3.875329 3.396993 2.146451 1.084142 42 H 8.312850 9.462493 9.571985 8.551610 7.265152 43 H 7.714793 8.964573 9.322527 8.511509 7.186672 31 32 33 34 35 31 C 0.000000 32 H 15.336308 0.000000 33 H 12.852565 4.164723 0.000000 34 H 12.006987 5.227979 3.859061 0.000000 35 H 13.316576 6.175815 7.359139 4.266135 0.000000 36 H 8.632958 6.800979 5.439503 4.512275 5.830686 37 H 6.603968 10.704608 7.233471 6.994537 10.085937 38 H 4.578830 12.506905 9.253316 8.874335 11.453450 39 H 2.672994 14.641571 11.592049 11.053705 13.164221 40 H 2.675686 13.317159 11.371787 10.310851 11.096335 41 H 4.596650 10.898614 8.945952 7.898159 8.974268 42 H 10.894754 4.586022 3.833284 4.531022 6.147123 43 H 10.696723 5.132054 2.763774 4.513728 7.250745 36 37 38 39 40 36 H 0.000000 37 H 5.541785 0.000000 38 H 6.613996 2.217527 0.000000 39 H 8.329985 4.665463 2.451831 0.000000 40 H 6.544018 6.334304 4.961005 4.305877 0.000000 41 H 4.112159 4.802411 4.302584 4.959762 2.479378 42 H 2.678930 7.081660 8.486246 10.395692 8.888339 43 H 3.316451 6.049733 7.677396 9.786828 9.042487 41 42 43 41 H 0.000000 42 H 6.525246 0.000000 43 H 6.673829 1.782281 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149784 0.0583449 0.0552110 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4242398476 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-76523.chk" B after Tr= -0.000011 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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1123. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1953 49. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1123. Iteration 1 A^-1*A deviation from orthogonality is 3.10D-15 for 1718 223. Error on total polarization charges = 0.00859 SCF Done: E(RAPF) = -1753.54146661 A.U. after 5 cycles NFock= 5 Conv=0.41D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000369 0.000000027 0.000000192 2 9 -0.000001234 -0.000000462 0.000000572 3 9 -0.000000650 0.000000074 -0.000000152 4 8 -0.000000538 -0.000000084 -0.000000077 5 1 -0.000000012 -0.000000086 0.000000089 6 7 -0.000000976 0.000000085 -0.000000627 7 7 -0.000001092 -0.000000078 -0.000000621 8 7 -0.000000573 0.000000209 -0.000000307 9 7 0.000000349 0.000000008 0.000000089 10 7 0.000001780 0.000000057 0.000000541 11 6 -0.000001016 0.000000309 -0.000000796 12 6 -0.000000872 0.000000152 -0.000000679 13 6 -0.000000393 0.000000138 -0.000000532 14 6 -0.000000431 0.000000129 0.000000183 15 6 -0.000000765 0.000000265 -0.000000232 16 6 -0.000000659 -0.000000131 0.000000295 17 6 -0.000001131 -0.000000275 0.000000233 18 6 -0.000001291 -0.000000450 0.000000264 19 6 -0.000000968 -0.000000044 0.000000224 20 6 -0.000000944 -0.000000433 0.000000060 21 6 -0.000000042 -0.000000306 -0.000000086 22 6 0.000000324 0.000000073 -0.000000182 23 6 0.000000804 0.000000073 0.000000122 24 6 0.000000651 -0.000000002 0.000000147 25 6 0.000000921 -0.000000030 0.000000287 26 6 0.000001272 -0.000000003 0.000000137 27 6 0.000001455 0.000000070 0.000000445 28 6 0.000001361 0.000000037 0.000000406 29 6 0.000001051 0.000000086 0.000000290 30 6 0.000000887 -0.000000017 0.000000195 31 6 0.000001678 -0.000000056 0.000000212 32 1 -0.000001430 0.000000156 -0.000000736 33 1 -0.000000473 0.000000281 -0.000000468 34 1 -0.000000674 -0.000000177 0.000000281 35 1 -0.000001355 -0.000000442 0.000000421 36 1 -0.000000233 0.000000033 -0.000000208 37 1 0.000000997 0.000000036 0.000000179 38 1 0.000001324 0.000000090 0.000000292 39 1 0.000001735 0.000000068 0.000000355 40 1 0.000001003 -0.000000031 0.000000254 41 1 0.000000592 0.000000006 0.000000141 42 1 -0.000000571 0.000000187 -0.000000810 43 1 -0.000000232 0.000000458 -0.000000393 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001780 RMS 0.000000613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000258 RMS 0.000000066 Search for a local minimum. Step number 26 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 26 DE= -4.41D-11 DEPred=-3.73D-12 R= 1.18D+01 Trust test= 1.18D+01 RLast= 1.38D-04 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00057 0.00313 0.00471 0.00590 0.01052 Eigenvalues --- 0.01201 0.01493 0.01523 0.01715 0.01786 Eigenvalues --- 0.01807 0.01819 0.01868 0.02017 0.02063 Eigenvalues --- 0.02064 0.02127 0.02129 0.02133 0.02169 Eigenvalues --- 0.02172 0.02175 0.02200 0.02206 0.02242 Eigenvalues --- 0.02291 0.02333 0.02384 0.02474 0.02502 Eigenvalues --- 0.02535 0.03866 0.04681 0.04799 0.05537 Eigenvalues --- 0.05843 0.06231 0.06510 0.07097 0.07396 Eigenvalues --- 0.07784 0.08353 0.09386 0.12028 0.12885 Eigenvalues --- 0.15228 0.15744 0.15799 0.15942 0.15985 Eigenvalues --- 0.16001 0.16003 0.16005 0.16021 0.16132 Eigenvalues --- 0.16276 0.16532 0.18956 0.20537 0.22047 Eigenvalues --- 0.22639 0.22971 0.23226 0.23691 0.23816 Eigenvalues --- 0.23895 0.24177 0.24296 0.24759 0.24958 Eigenvalues --- 0.25080 0.25112 0.25388 0.25836 0.26374 Eigenvalues --- 0.27244 0.28043 0.31970 0.32839 0.34249 Eigenvalues --- 0.34372 0.34661 0.34955 0.35173 0.35316 Eigenvalues --- 0.35359 0.35389 0.35450 0.35529 0.35667 Eigenvalues --- 0.35799 0.35902 0.36205 0.36619 0.39603 Eigenvalues --- 0.39893 0.40742 0.41171 0.41747 0.42366 Eigenvalues --- 0.43293 0.43931 0.44508 0.45343 0.45650 Eigenvalues --- 0.46427 0.46478 0.46663 0.46950 0.48674 Eigenvalues --- 0.49194 0.51016 0.51431 0.51811 0.52121 Eigenvalues --- 0.53710 0.54042 0.54613 0.56474 0.57348 Eigenvalues --- 0.59785 0.65685 1.26545 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-6.46261630D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.65129246D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007066 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35171 0.00000 0.00000 -0.00000 -0.00000 3.35171 R2 3.19143 -0.00000 0.00000 0.00000 0.00000 3.19144 R3 2.54395 0.00000 0.00000 0.00000 0.00000 2.54395 R4 2.58843 0.00000 0.00000 0.00000 0.00000 2.58843 R5 1.82716 -0.00000 0.00000 0.00000 0.00000 1.82716 R6 2.66266 0.00000 0.00000 -0.00000 -0.00000 2.66266 R7 2.56906 0.00000 0.00000 -0.00000 -0.00000 2.56905 R8 2.49480 0.00000 0.00000 0.00000 0.00000 2.49480 R9 2.55549 -0.00000 0.00000 -0.00000 -0.00000 2.55549 R10 2.49586 0.00000 0.00000 0.00000 0.00000 2.49586 R11 2.54658 0.00000 0.00000 0.00000 0.00000 2.54658 R12 2.72388 0.00000 0.00000 -0.00000 -0.00000 2.72388 R13 2.53409 0.00000 0.00000 0.00000 0.00000 2.53409 R14 2.53330 0.00000 0.00000 -0.00000 -0.00000 2.53330 R15 2.19714 0.00000 0.00000 -0.00000 -0.00000 2.19714 R16 2.04410 0.00000 0.00000 0.00000 0.00000 2.04410 R17 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92773 0.00000 0.00000 0.00000 0.00000 2.92773 R19 2.05594 -0.00000 0.00000 -0.00000 -0.00000 2.05594 R20 2.06522 0.00000 0.00000 0.00000 0.00000 2.06522 R21 2.96134 0.00000 0.00000 0.00000 0.00000 2.96134 R22 2.79193 -0.00000 0.00000 0.00000 0.00000 2.79193 R23 2.64311 -0.00000 0.00000 -0.00000 -0.00000 2.64311 R24 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R25 2.62214 0.00000 0.00000 0.00000 0.00000 2.62214 R26 2.04746 -0.00000 0.00000 -0.00000 -0.00000 2.04746 R27 2.64087 -0.00000 0.00000 -0.00000 -0.00000 2.64087 R28 2.60852 0.00000 0.00000 0.00000 0.00000 2.60852 R29 2.05886 -0.00000 0.00000 -0.00000 -0.00000 2.05886 R30 2.58381 0.00000 0.00000 0.00000 0.00000 2.58381 R31 2.61470 -0.00000 0.00000 -0.00000 -0.00000 2.61470 R32 2.05049 -0.00000 0.00000 -0.00000 -0.00000 2.05048 R33 2.64925 -0.00000 0.00000 0.00000 0.00000 2.64925 R34 2.04380 -0.00000 0.00000 -0.00000 -0.00000 2.04380 R35 2.78098 0.00000 0.00000 0.00000 0.00000 2.78098 R36 2.64897 -0.00000 0.00000 0.00000 0.00000 2.64897 R37 2.65011 -0.00000 0.00000 0.00000 0.00000 2.65011 R38 2.61927 0.00000 0.00000 -0.00000 -0.00000 2.61927 R39 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R40 2.64884 -0.00000 0.00000 0.00000 0.00000 2.64884 R41 2.04929 -0.00000 0.00000 0.00000 0.00000 2.04929 R42 2.64986 0.00000 0.00000 -0.00000 -0.00000 2.64986 R43 2.70227 -0.00000 0.00000 -0.00000 -0.00000 2.70227 R44 2.61788 0.00000 0.00000 -0.00000 -0.00000 2.61788 R45 2.04958 -0.00000 0.00000 0.00000 0.00000 2.04958 R46 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 A1 1.55408 0.00000 0.00000 0.00000 0.00000 1.55408 A2 1.90395 0.00000 0.00000 -0.00000 -0.00000 1.90395 A3 1.78736 -0.00000 0.00000 0.00000 0.00000 1.78736 A4 1.78522 0.00000 0.00000 0.00000 0.00000 1.78522 A5 1.91534 -0.00000 0.00000 -0.00000 -0.00000 1.91534 A6 2.11169 0.00000 0.00000 -0.00000 -0.00000 2.11169 A7 2.25562 0.00000 0.00000 0.00000 0.00000 2.25562 A8 1.95879 0.00000 0.00000 0.00000 0.00000 1.95879 A9 2.01111 -0.00000 0.00000 -0.00000 -0.00000 2.01111 A10 2.15108 0.00000 0.00000 0.00000 0.00000 2.15109 A11 2.12097 0.00000 0.00000 -0.00000 -0.00000 2.12097 A12 1.92573 0.00000 0.00000 0.00000 0.00000 1.92573 A13 2.21571 0.00000 0.00000 -0.00000 -0.00000 2.21571 A14 2.14175 -0.00000 0.00000 0.00000 0.00000 2.14175 A15 1.96064 0.00000 0.00000 0.00000 0.00000 1.96064 A16 1.87780 -0.00000 0.00000 -0.00000 -0.00000 1.87780 A17 1.90825 0.00000 0.00000 0.00000 0.00000 1.90825 A18 1.92051 0.00000 0.00000 -0.00000 -0.00000 1.92050 A19 1.88329 -0.00000 0.00000 0.00000 0.00000 1.88329 A20 1.91325 0.00000 0.00000 0.00000 0.00000 1.91325 A21 1.83657 0.00000 0.00000 0.00000 0.00000 1.83657 A22 1.95189 0.00000 0.00000 0.00000 0.00000 1.95189 A23 1.95713 -0.00000 0.00000 -0.00000 -0.00000 1.95713 A24 1.93242 -0.00000 0.00000 -0.00000 -0.00000 1.93242 A25 1.93987 -0.00000 0.00000 -0.00000 -0.00000 1.93987 A26 1.84810 0.00000 0.00000 0.00001 0.00001 1.84811 A27 2.09260 0.00000 0.00000 -0.00000 -0.00000 2.09260 A28 2.12556 -0.00000 0.00000 0.00000 0.00000 2.12556 A29 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 A30 2.07796 0.00000 0.00000 -0.00000 -0.00000 2.07796 A31 2.13509 -0.00000 0.00000 -0.00000 -0.00000 2.13509 A32 2.06842 -0.00000 0.00000 0.00000 0.00000 2.06842 A33 2.06561 0.00000 0.00000 -0.00000 -0.00000 2.06561 A34 2.09008 0.00000 0.00000 -0.00000 -0.00000 2.09008 A35 2.12604 -0.00000 0.00000 0.00000 0.00000 2.12604 A36 2.06471 0.00000 0.00000 -0.00000 -0.00000 2.06471 A37 2.06921 -0.00000 0.00000 0.00000 0.00000 2.06921 A38 2.14753 0.00000 0.00000 -0.00000 -0.00000 2.14753 A39 2.09941 -0.00000 0.00000 0.00000 0.00000 2.09941 A40 2.05638 -0.00000 0.00000 0.00000 0.00000 2.05638 A41 2.09590 0.00000 0.00000 -0.00000 -0.00000 2.09590 A42 2.13015 -0.00000 0.00000 -0.00000 -0.00000 2.13015 A43 2.23128 0.00000 0.00000 -0.00000 -0.00000 2.23128 A44 2.04205 -0.00000 0.00000 0.00000 0.00000 2.04205 A45 2.00982 0.00000 0.00000 0.00000 0.00000 2.00982 A46 1.96597 -0.00000 0.00000 -0.00000 -0.00000 1.96597 A47 2.19053 0.00000 0.00000 0.00000 0.00000 2.19053 A48 2.12545 0.00000 0.00000 -0.00000 -0.00000 2.12545 A49 1.94827 0.00000 0.00000 -0.00000 -0.00000 1.94827 A50 2.09914 -0.00000 0.00000 -0.00000 -0.00000 2.09913 A51 2.23575 0.00000 0.00000 0.00000 0.00000 2.23575 A52 1.99761 -0.00000 0.00000 -0.00000 -0.00000 1.99761 A53 2.09658 0.00000 0.00000 -0.00000 -0.00000 2.09658 A54 2.18894 -0.00000 0.00000 0.00000 0.00000 2.18894 A55 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A56 2.08081 -0.00000 0.00000 -0.00000 -0.00000 2.08081 A57 2.07910 0.00000 0.00000 -0.00000 -0.00000 2.07910 A58 2.10587 -0.00000 0.00000 0.00000 0.00000 2.10587 A59 2.10805 0.00000 0.00000 0.00000 0.00000 2.10805 A60 2.06926 -0.00000 0.00000 -0.00000 -0.00000 2.06926 A61 2.08989 0.00000 0.00000 0.00000 0.00000 2.08989 A62 2.09968 -0.00000 0.00000 -0.00000 -0.00000 2.09968 A63 2.09362 -0.00000 0.00000 -0.00000 -0.00000 2.09362 A64 2.09562 0.00000 0.00000 -0.00000 -0.00000 2.09562 A65 2.09272 -0.00000 0.00000 0.00000 0.00000 2.09272 A66 2.09484 0.00000 0.00000 0.00000 0.00000 2.09484 A67 2.08939 -0.00000 0.00000 0.00000 0.00000 2.08939 A68 2.09326 0.00000 0.00000 -0.00000 -0.00000 2.09326 A69 2.10054 0.00000 0.00000 -0.00000 -0.00000 2.10054 A70 2.10651 0.00000 0.00000 0.00000 0.00000 2.10651 A71 2.07810 -0.00000 0.00000 -0.00000 -0.00000 2.07810 A72 2.09858 -0.00000 0.00000 -0.00000 -0.00000 2.09858 A73 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14116 A74 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00601 0.00000 0.00000 -0.00000 -0.00000 -0.00601 D2 3.08279 0.00000 0.00000 0.00000 0.00000 3.08279 D3 0.00033 -0.00000 0.00000 0.00000 0.00000 0.00034 D4 3.13427 0.00000 0.00000 0.00001 0.00001 3.13428 D5 -2.88653 0.00000 0.00000 -0.00000 -0.00000 -2.88654 D6 -0.78742 -0.00000 0.00000 -0.00001 -0.00001 -0.78743 D7 1.28559 0.00000 0.00000 0.00000 0.00000 1.28560 D8 0.00247 -0.00000 0.00000 -0.00000 -0.00000 0.00247 D9 3.13680 0.00000 0.00000 0.00000 0.00000 3.13680 D10 -0.00473 -0.00000 0.00000 -0.00000 -0.00000 -0.00473 D11 3.13787 0.00000 0.00000 0.00000 0.00000 3.13787 D12 -0.00371 -0.00000 0.00000 -0.00000 -0.00000 -0.00371 D13 -3.11325 -0.00000 0.00000 -0.00000 -0.00000 -3.11325 D14 0.00074 0.00000 0.00000 0.00000 0.00000 0.00075 D15 -3.13372 0.00000 0.00000 0.00000 0.00000 -3.13372 D16 0.00561 0.00000 0.00000 0.00000 0.00000 0.00561 D17 -3.13694 0.00000 0.00000 -0.00000 -0.00000 -3.13694 D18 3.11173 0.00000 0.00000 0.00000 0.00000 3.11173 D19 -0.03082 0.00000 0.00000 -0.00000 -0.00000 -0.03082 D20 1.78399 0.00000 0.00000 0.00001 0.00001 1.78400 D21 -0.33230 0.00000 0.00000 0.00001 0.00001 -0.33229 D22 -2.40896 0.00000 0.00000 0.00001 0.00001 -2.40894 D23 -1.31865 0.00000 0.00000 0.00001 0.00001 -1.31864 D24 2.84824 0.00000 0.00000 0.00001 0.00001 2.84825 D25 0.77159 0.00000 0.00000 0.00001 0.00001 0.77160 D26 0.01023 -0.00000 0.00000 -0.00000 -0.00000 0.01022 D27 -3.08082 0.00000 0.00000 -0.00000 -0.00000 -3.08082 D28 -0.01016 -0.00000 0.00000 0.00000 0.00000 -0.01016 D29 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D30 1.13874 -0.00000 0.00000 -0.00002 -0.00002 1.13872 D31 -0.97317 -0.00000 0.00000 -0.00002 -0.00002 -0.97319 D32 -3.02211 -0.00000 0.00000 -0.00003 -0.00003 -3.02214 D33 -3.05281 -0.00000 0.00000 -0.00003 -0.00003 -3.05283 D34 1.11847 -0.00000 0.00000 -0.00002 -0.00002 1.11845 D35 -0.93048 -0.00000 0.00000 -0.00003 -0.00003 -0.93051 D36 -0.96596 -0.00000 0.00000 -0.00003 -0.00003 -0.96598 D37 -3.07787 -0.00000 0.00000 -0.00002 -0.00002 -3.07789 D38 1.15637 -0.00000 0.00000 -0.00003 -0.00003 1.15634 D39 -0.04640 -0.00000 0.00000 -0.00001 -0.00001 -0.04641 D40 -3.13060 -0.00000 0.00000 -0.00001 -0.00001 -3.13061 D41 1.99574 -0.00000 0.00000 -0.00001 -0.00001 1.99573 D42 -1.08846 -0.00000 0.00000 -0.00001 -0.00001 -1.08847 D43 -2.18299 -0.00000 0.00000 -0.00001 -0.00001 -2.18300 D44 1.01600 -0.00000 0.00000 -0.00001 -0.00001 1.01599 D45 0.10691 0.00000 0.00000 0.00001 0.00001 0.10693 D46 -3.02586 -0.00000 0.00000 0.00001 0.00001 -3.02585 D47 -1.94342 0.00000 0.00000 0.00002 0.00002 -1.94340 D48 1.20699 -0.00000 0.00000 0.00001 0.00001 1.20701 D49 2.24016 0.00000 0.00000 0.00002 0.00002 2.24018 D50 -0.89261 0.00000 0.00000 0.00001 0.00001 -0.89260 D51 -3.10892 0.00000 0.00000 0.00000 0.00000 -3.10891 D52 -0.03118 0.00000 0.00000 0.00000 0.00000 -0.03118 D53 -0.02270 0.00000 0.00000 0.00000 0.00000 -0.02270 D54 3.05503 0.00000 0.00000 0.00000 0.00000 3.05503 D55 0.05870 -0.00000 0.00000 -0.00000 -0.00000 0.05869 D56 -3.12455 -0.00000 0.00000 -0.00001 -0.00001 -3.12455 D57 -3.02642 -0.00000 0.00000 -0.00000 -0.00000 -3.02642 D58 0.07353 -0.00000 0.00000 -0.00001 -0.00001 0.07352 D59 3.14095 0.00000 0.00000 0.00000 0.00000 3.14095 D60 -0.05873 0.00000 0.00000 0.00001 0.00001 -0.05873 D61 0.06076 0.00000 0.00000 0.00000 0.00000 0.06076 D62 -3.13892 0.00000 0.00000 0.00001 0.00001 -3.13892 D63 -3.11008 -0.00000 0.00000 -0.00001 -0.00001 -3.11008 D64 0.09294 -0.00000 0.00000 -0.00001 -0.00001 0.09293 D65 0.09040 -0.00000 0.00000 -0.00001 -0.00001 0.09039 D66 -2.98977 -0.00000 0.00000 -0.00001 -0.00001 -2.98978 D67 -0.03950 0.00000 0.00000 0.00000 0.00000 -0.03950 D68 3.03772 0.00000 0.00000 0.00001 0.00001 3.03773 D69 3.05695 -0.00000 0.00000 -0.00000 -0.00000 3.05695 D70 -0.04207 0.00000 0.00000 0.00001 0.00001 -0.04207 D71 0.07944 -0.00000 0.00000 -0.00001 -0.00001 0.07943 D72 -3.11948 -0.00000 0.00000 -0.00000 -0.00000 -3.11948 D73 -3.07084 -0.00000 0.00000 -0.00000 -0.00000 -3.07084 D74 0.01344 -0.00000 0.00000 0.00000 0.00000 0.01344 D75 0.00548 0.00000 0.00000 -0.00000 -0.00000 0.00547 D76 3.13649 0.00000 0.00000 0.00000 0.00000 3.13649 D77 -3.12771 -0.00000 0.00000 -0.00001 -0.00001 -3.12773 D78 0.00330 0.00000 0.00000 -0.00001 -0.00001 0.00329 D79 -3.07986 -0.00000 0.00000 -0.00012 -0.00012 -3.07998 D80 0.06174 -0.00000 0.00000 -0.00012 -0.00012 0.06163 D81 0.07287 -0.00000 0.00000 -0.00013 -0.00013 0.07275 D82 -3.06871 -0.00000 0.00000 -0.00012 -0.00012 -3.06884 D83 -3.13895 -0.00000 0.00000 -0.00000 -0.00000 -3.13895 D84 0.00806 -0.00000 0.00000 -0.00001 -0.00001 0.00804 D85 0.00263 0.00000 0.00000 -0.00000 -0.00000 0.00263 D86 -3.13354 -0.00000 0.00000 -0.00001 -0.00001 -3.13356 D87 3.13923 0.00000 0.00000 0.00000 0.00000 3.13923 D88 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D89 -0.00236 0.00000 0.00000 0.00000 0.00000 -0.00235 D90 3.14038 -0.00000 0.00000 0.00000 0.00000 3.14038 D91 -0.00097 -0.00000 0.00000 0.00000 0.00000 -0.00097 D92 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D93 3.13533 -0.00000 0.00000 0.00001 0.00001 3.13534 D94 -0.00445 0.00000 0.00000 0.00001 0.00001 -0.00444 D95 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D96 3.14129 0.00000 0.00000 -0.00000 -0.00000 3.14129 D97 3.13878 0.00000 0.00000 0.00000 0.00000 3.13879 D98 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00210 D99 0.00127 0.00000 0.00000 -0.00000 -0.00000 0.00127 D100 -3.14101 0.00000 0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D102 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D103 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D104 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14086 D105 -3.14047 -0.00000 0.00000 -0.00000 -0.00000 -3.14048 D106 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000405 0.000006 NO RMS Displacement 0.000071 0.000004 NO Predicted change in Energy=-4.194413D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189146 5.348777 7.722805 2 9 0 -0.345420 7.423346 1.452386 3 9 0 2.948231 10.165701 4.809972 4 8 0 2.718541 5.927433 5.037919 5 1 0 1.770809 5.741463 4.992155 6 7 0 5.181597 6.079634 1.631579 7 7 0 4.919055 8.144141 2.521559 8 7 0 4.750291 7.192618 3.467532 9 7 0 1.878808 7.720681 8.749004 10 7 0 -0.095687 9.158461 15.950906 11 6 0 5.175231 7.425980 1.443133 12 6 0 4.906201 5.971976 2.918233 13 6 0 4.411830 7.545809 4.823400 14 6 0 2.910773 7.320005 5.133459 15 6 0 2.010840 8.103650 4.117710 16 6 0 1.194633 7.402358 3.224245 17 6 0 0.434507 8.112674 2.306083 18 6 0 0.408992 9.509884 2.294804 19 6 0 1.248526 10.186694 3.156504 20 6 0 2.045453 9.496290 4.026989 21 6 0 2.558654 7.840124 6.470723 22 6 0 2.200618 7.117796 7.595228 23 6 0 1.755503 5.497122 9.348262 24 6 0 1.636430 6.840595 9.730746 25 6 0 1.267200 7.315449 11.073832 26 6 0 1.078033 6.427454 12.141849 27 6 0 0.727373 6.897138 13.397872 28 6 0 0.561004 8.273575 13.604081 29 6 0 0.750078 9.170871 12.543231 30 6 0 1.100127 8.690665 11.291835 31 6 0 0.198907 8.761900 14.898402 32 1 0 5.370841 7.891878 0.486718 33 1 0 4.811359 5.059010 3.487843 34 1 0 1.176834 6.319819 3.183085 35 1 0 -0.311578 10.012448 1.650428 36 1 0 2.570840 8.917498 6.599150 37 1 0 1.598859 4.614574 9.953472 38 1 0 1.207504 5.359274 12.005213 39 1 0 0.583235 6.205088 14.220241 40 1 0 0.621301 10.235512 12.705379 41 1 0 1.247771 9.376703 10.465447 42 1 0 4.667926 8.593823 4.963855 43 1 0 4.993827 6.930105 5.513727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.074320 0.000000 3 F 5.680102 5.444449 0.000000 4 O 2.797091 4.947894 4.250604 0.000000 5 H 2.790279 4.453888 4.581854 0.966889 0.000000 6 N 6.825830 5.690833 5.637911 4.206300 4.800136 7 N 6.505338 5.420089 3.634238 4.011000 4.667778 8 N 5.297788 5.484552 3.726766 2.862659 3.647963 9 N 2.602946 7.633887 4.757915 4.206310 4.247691 10 N 9.350712 14.604112 11.593118 11.724024 11.629872 11 C 7.257118 5.520658 4.878647 4.604721 5.198388 12 C 5.554699 5.642225 4.999965 3.046458 3.766294 13 C 4.263077 5.831823 3.001022 2.352103 3.202988 14 C 3.333347 4.915666 2.864267 1.409021 1.952250 15 C 4.540686 3.621978 2.368540 2.466485 2.530256 16 C 5.044134 2.347698 3.636715 2.790540 2.493202 17 C 6.329200 1.346201 4.099169 4.177921 3.824046 18 C 7.067316 2.373277 3.633718 5.068792 4.830243 19 C 6.718729 3.616735 2.371370 4.882825 4.837610 20 C 5.557119 4.079455 1.369738 3.769850 3.886605 21 C 2.812661 5.813007 2.884123 2.395179 2.685375 22 C 1.773650 6.656589 4.195986 2.867933 2.975738 23 C 1.688835 8.394585 6.619237 4.437529 4.362981 24 C 2.561805 8.532207 6.082036 4.901781 4.866250 25 C 3.993391 9.756249 7.084190 6.361229 6.302210 26 C 4.682528 10.829711 8.439701 7.308017 7.215861 27 C 6.061402 12.005100 9.453451 8.648347 8.548709 28 C 6.767178 12.215080 9.306737 9.139939 9.057620 29 C 6.317897 11.280993 8.100917 8.409783 8.355924 30 C 5.009207 10.025490 6.899693 7.026108 6.988102 31 C 8.191438 13.523437 10.550159 10.564653 10.475096 32 H 8.303705 5.816156 5.452507 5.622026 6.154956 33 H 4.989476 6.027067 5.594423 2.745320 3.460295 34 H 4.751500 2.555454 4.536013 2.443611 1.989984 35 H 8.054639 2.596887 4.542308 6.110979 5.809026 36 H 3.760859 6.101331 2.213954 3.376352 3.648243 37 H 2.421439 9.161762 7.687093 5.209602 5.090591 38 H 4.393489 10.864350 8.826287 7.151868 7.046017 39 H 6.747510 12.859419 10.480116 9.431419 9.315731 40 H 7.152928 11.639273 8.231460 9.041456 9.000649 41 H 4.963111 9.358907 5.958060 6.596871 6.591318 42 H 4.928132 6.231698 2.334916 3.303820 4.065716 43 H 3.904723 6.726465 3.892147 2.531535 3.474586 6 7 8 9 10 6 N 0.000000 7 N 2.263444 0.000000 8 N 2.189859 1.352310 0.000000 9 N 8.016183 6.942873 6.034750 0.000000 10 N 15.568302 14.370938 13.534499 7.604817 0.000000 11 C 1.359485 1.320751 2.081640 8.020537 15.532532 12 C 1.320194 2.208125 1.347593 6.798601 14.318629 13 C 3.595821 2.431820 1.441415 4.675163 12.113619 14 C 4.354116 3.396236 2.485028 3.781224 11.376989 15 C 4.509011 3.317687 2.959273 4.648976 12.065431 16 C 4.492446 3.862037 3.570138 5.576054 12.911883 17 C 5.207982 4.489832 4.563054 6.614446 13.695108 18 C 5.914748 4.717769 5.058843 6.856989 13.669942 19 C 5.887477 4.248289 4.617747 6.144472 12.905848 20 C 5.219859 3.514572 3.596671 5.047572 12.119340 21 C 5.778967 4.610836 3.773816 2.380551 9.932644 22 C 6.747528 5.846829 4.852248 1.340981 8.902510 23 C 8.463134 7.976129 6.813695 2.306193 7.773495 24 C 8.873769 8.027903 7.003420 1.340565 6.860257 25 C 10.295916 9.336174 8.366768 2.437848 5.388878 26 C 11.288312 10.500021 9.450647 3.718209 4.831660 27 C 12.607699 11.722602 10.718341 4.859630 3.508417 28 C 13.019373 11.909310 11.021262 5.061035 2.592654 29 C 12.176134 10.902681 10.113530 4.215832 3.511086 30 C 10.807239 9.581265 8.762851 2.830760 4.832779 31 C 14.423257 13.260756 12.403327 6.459203 1.162675 32 H 2.151918 2.099602 3.123988 8.971565 16.450784 33 H 2.150457 3.234708 2.134579 6.585148 14.007589 34 H 4.301509 4.215445 3.689482 5.782269 13.141326 35 H 6.755912 5.622185 6.072547 7.774302 14.327581 36 H 6.288584 4.768537 4.187153 2.556002 9.727475 37 H 9.178034 8.872140 7.658019 3.343205 7.712822 38 H 11.132143 10.557972 9.423612 4.077963 5.630331 39 H 13.402801 12.626101 11.574123 5.823227 3.489779 40 H 12.676619 11.249654 10.566247 4.853721 3.493931 41 H 10.216794 8.837584 8.124573 2.467143 5.651793 42 H 4.205837 2.496014 2.051619 4.782145 11.988583 43 H 3.978647 3.229945 2.077291 4.560194 11.823850 11 12 13 14 15 11 C 0.000000 12 C 2.088643 0.000000 13 C 3.467470 2.520122 0.000000 14 C 4.330994 3.272024 1.549289 0.000000 15 C 4.198329 3.790237 2.563969 1.567075 0.000000 16 C 4.360972 3.989408 3.595585 2.568466 1.398672 17 C 4.867309 4.995334 4.741026 3.841130 2.401438 18 C 5.271151 5.755897 5.125827 4.371778 2.804710 19 C 5.096684 5.585625 4.445144 3.858669 2.417460 20 C 4.556095 4.672688 3.168341 2.590226 1.396021 21 C 5.682838 4.649854 2.496909 1.477425 2.430270 22 C 6.840437 5.523348 3.571511 2.570120 3.619538 23 C 8.826443 7.176186 5.632723 4.735199 5.849603 24 C 9.030522 7.606329 5.681744 4.794667 5.765558 25 C 10.394003 9.031115 7.000691 6.163553 7.040021 26 C 11.499853 9.996871 8.119398 7.298844 8.250247 27 C 12.766320 11.319955 9.355083 8.558422 9.445865 28 C 13.034499 11.762884 9.615553 8.842067 9.598028 29 C 12.076374 10.961153 8.697416 7.937192 8.585912 30 C 10.733258 9.591386 7.356543 6.563744 7.255484 31 C 14.408079 13.170677 10.987869 10.236571 10.951699 32 H 1.081690 3.132760 4.454916 5.288779 4.951622 33 H 3.148935 1.080258 2.850879 3.381181 4.184432 34 H 4.498689 3.754905 3.828692 2.794794 2.179711 35 H 6.069420 6.719968 6.201826 5.455667 3.889038 36 H 5.965903 5.261100 2.902424 2.194491 2.670860 37 H 9.649887 7.891491 6.543897 5.680933 6.811718 38 H 11.470469 9.830003 8.162541 7.346195 8.389854 39 H 13.632003 12.102800 10.235053 9.446168 10.378041 40 H 12.468759 11.503319 9.150312 8.430649 8.956770 41 H 10.031571 9.051891 6.722808 5.951948 6.518950 42 H 3.743888 3.333981 1.087955 2.176916 2.831313 43 H 4.104697 2.768082 1.092869 2.153076 3.496324 16 17 18 19 20 16 C 0.000000 17 C 1.387574 0.000000 18 C 2.433671 1.397488 0.000000 19 C 2.785681 2.384827 1.380368 0.000000 20 C 2.398508 2.733324 2.382993 1.367295 0.000000 21 C 3.548494 4.683002 4.984721 4.266951 2.996346 22 C 4.494271 5.664273 6.084941 5.479680 4.291112 23 C 6.438018 7.627479 8.225972 7.783764 6.662834 24 C 6.545633 7.628134 7.995307 7.386982 6.304986 25 C 7.850403 8.843211 9.089741 8.421905 7.417529 26 C 8.971493 9.999820 10.339888 9.741529 8.729525 27 C 10.196875 11.162038 11.410781 10.769327 9.813581 28 C 10.435588 11.299852 11.377667 10.643523 9.768281 29 C 9.495723 10.296532 10.259704 9.454681 8.620340 30 C 8.170353 9.028891 9.060649 8.273073 7.370255 31 C 11.795158 12.611245 12.627521 11.874507 11.051546 32 H 5.017410 5.265571 5.523320 5.421016 5.115258 33 H 4.317578 5.466101 6.372948 6.252737 5.256460 34 H 1.083467 2.129440 3.399285 3.867631 3.399506 35 H 3.399727 2.143751 1.089501 2.175442 3.386747 36 H 3.947098 4.862313 4.853031 3.900152 2.688316 37 H 7.295042 8.489699 9.167063 8.796024 7.691151 38 H 9.015528 10.111966 10.590430 10.079946 9.026024 39 H 11.077869 12.066821 12.376110 11.777185 10.810757 40 H 9.911981 10.615399 10.437993 9.569578 8.825481 41 H 7.505722 8.296650 8.214664 7.353689 6.488786 42 H 4.063200 5.021663 5.108965 4.182829 2.927376 43 H 4.460788 5.698671 6.167450 5.494466 4.181938 21 22 23 24 25 21 C 0.000000 22 C 1.383641 0.000000 23 C 3.796701 2.428546 0.000000 24 C 3.532323 2.226114 1.401924 0.000000 25 C 4.809548 3.607079 2.553888 1.471631 0.000000 26 C 6.029059 4.733765 3.021360 2.509166 1.401777 27 C 7.226909 5.990811 4.406409 3.778545 2.422305 28 C 7.420464 6.334862 5.219915 4.267634 2.796226 29 C 6.474349 5.549947 4.971432 3.758441 2.422630 30 C 5.108214 4.165321 3.795486 2.479391 1.402376 31 C 8.800219 7.748953 6.624637 5.697592 4.226204 32 H 6.612064 7.821793 9.865723 10.025123 11.369219 33 H 4.659061 5.284429 6.623799 7.226899 8.671783 34 H 3.876766 4.599120 6.246686 6.584398 7.953825 35 H 6.016017 7.073245 9.160657 8.896455 9.928086 36 H 1.085070 2.090016 4.463335 3.872149 4.928368 37 H 4.843029 3.491353 1.081531 2.237452 2.942776 38 H 6.213759 4.850426 2.716375 2.747997 2.167407 39 H 8.162761 6.880389 5.060791 4.654960 3.405965 40 H 6.954291 6.190965 5.916840 4.626488 3.406744 41 H 4.476306 3.774750 4.069035 2.668836 2.149251 42 H 2.699582 3.897486 6.106946 5.914983 7.108516 43 H 2.770206 3.488537 5.219562 5.391046 6.704551 26 27 28 29 30 26 C 0.000000 27 C 1.386059 0.000000 28 C 2.411141 1.401706 0.000000 29 C 2.791952 2.429154 1.402245 0.000000 30 C 2.417672 2.791250 2.410622 1.385324 0.000000 31 C 3.717671 2.451163 1.429979 2.453136 3.718144 32 H 12.506592 13.756788 13.976604 12.974852 11.645927 33 H 9.523770 10.875033 11.434038 10.742507 9.373604 34 H 8.959955 10.240957 10.620431 9.794026 8.448587 35 H 11.173769 12.197829 12.110941 10.976726 9.833450 36 H 6.257020 7.328222 7.315950 6.221854 4.922980 37 H 2.889081 4.222971 5.271848 5.309155 4.319082 38 H 1.084639 2.129567 3.386369 3.876464 3.408607 39 H 2.148019 1.084435 2.158423 3.411169 3.875672 40 H 3.876529 3.411091 2.158819 1.084591 2.148007 41 H 3.396646 3.875329 3.396993 2.146450 1.084142 42 H 8.312887 9.462524 9.571984 8.551577 7.265115 43 H 7.714798 8.964567 9.322481 8.511425 7.186585 31 32 33 34 35 31 C 0.000000 32 H 15.336312 0.000000 33 H 12.852508 4.164723 0.000000 34 H 12.007029 5.227950 3.859053 0.000000 35 H 13.316654 6.175834 7.359153 4.266136 0.000000 36 H 8.632951 6.801010 5.439494 4.512282 5.830703 37 H 6.603977 10.704579 7.233397 6.994577 10.085998 38 H 4.578829 12.506925 9.253298 8.874318 11.453436 39 H 2.672994 14.641588 11.592019 11.053702 13.164227 40 H 2.675686 13.317149 11.371708 10.310934 11.096484 41 H 4.596649 10.898599 8.945871 7.898251 8.974425 42 H 10.894751 4.586019 3.833287 4.530999 6.147093 43 H 10.696675 5.132053 2.763783 4.513731 7.250741 36 37 38 39 40 36 H 0.000000 37 H 5.541785 0.000000 38 H 6.614011 2.217516 0.000000 39 H 8.329992 4.665463 2.451829 0.000000 40 H 6.543997 6.334316 4.961004 4.305877 0.000000 41 H 4.112132 4.802422 4.302585 4.959761 2.479378 42 H 2.678942 7.081658 8.486315 10.395742 8.888280 43 H 3.316435 6.049696 7.677443 9.786846 9.042376 41 42 43 41 H 0.000000 42 H 6.525173 0.000000 43 H 6.673703 1.782282 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149779 0.0583448 0.0552109 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4228925421 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-76523.chk" B after Tr= 0.000082 -0.000045 0.000022 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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2173 415. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1096. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2509 1717. Error on total polarization charges = 0.00859 SCF Done: E(RAPF) = -1753.54146661 A.U. after 6 cycles NFock= 6 Conv=0.25D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000423 -0.000000097 0.000000140 2 9 -0.000001058 -0.000000385 0.000000572 3 9 -0.000000649 0.000000045 0.000000057 4 8 -0.000000545 -0.000000151 -0.000000023 5 1 0.000000078 -0.000000008 0.000000211 6 7 -0.000001011 -0.000000008 -0.000000570 7 7 -0.000000893 0.000000217 -0.000000826 8 7 -0.000000854 -0.000000024 -0.000000601 9 7 0.000000496 0.000000025 -0.000000313 10 7 0.000001791 0.000000074 0.000000558 11 6 -0.000001227 0.000000538 -0.000000512 12 6 -0.000000587 0.000000099 -0.000000684 13 6 -0.000000758 -0.000000101 -0.000000366 14 6 -0.000000128 0.000000344 -0.000000075 15 6 -0.000000598 -0.000000275 0.000000331 16 6 -0.000000792 0.000000090 0.000000109 17 6 -0.000001151 -0.000000537 0.000000164 18 6 -0.000001216 -0.000000185 0.000000568 19 6 -0.000000993 -0.000000259 0.000000266 20 6 -0.000000896 -0.000000173 -0.000000695 21 6 -0.000000133 -0.000000288 -0.000000631 22 6 0.000000056 0.000000306 0.000000453 23 6 0.000000704 0.000000274 -0.000000096 24 6 0.000000665 -0.000000238 0.000000557 25 6 0.000000917 0.000000120 0.000000216 26 6 0.000001362 -0.000000044 -0.000000084 27 6 0.000001433 0.000000143 0.000000610 28 6 0.000001434 -0.000000098 0.000000278 29 6 0.000001010 0.000000206 0.000000299 30 6 0.000000901 -0.000000264 0.000000043 31 6 0.000001576 -0.000000002 0.000000395 32 1 -0.000001439 0.000000130 -0.000000701 33 1 -0.000000528 0.000000236 -0.000000397 34 1 -0.000000729 -0.000000194 0.000000405 35 1 -0.000001442 -0.000000503 0.000000464 36 1 -0.000000206 0.000000169 -0.000000153 37 1 0.000000979 -0.000000005 0.000000153 38 1 0.000001345 0.000000097 0.000000298 39 1 0.000001739 0.000000075 0.000000370 40 1 0.000000980 -0.000000034 0.000000264 41 1 0.000000573 0.000000021 0.000000122 42 1 -0.000000471 0.000000293 -0.000000596 43 1 -0.000000158 0.000000370 -0.000000578 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001791 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000399 RMS 0.000000092 Search for a local minimum. Step number 27 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 27 DE= 1.32D-11 DEPred=-4.19D-11 R=-3.14D-01 Trust test=-3.14D-01 RLast= 2.64D-04 DXMaxT set to 6.31D-02 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00056 0.00319 0.00469 0.00603 0.01029 Eigenvalues --- 0.01214 0.01491 0.01525 0.01709 0.01786 Eigenvalues --- 0.01810 0.01846 0.01863 0.02015 0.02063 Eigenvalues --- 0.02064 0.02117 0.02127 0.02132 0.02160 Eigenvalues --- 0.02169 0.02173 0.02199 0.02206 0.02225 Eigenvalues --- 0.02291 0.02338 0.02395 0.02475 0.02504 Eigenvalues --- 0.02539 0.03768 0.04697 0.04812 0.05533 Eigenvalues --- 0.05839 0.06288 0.06516 0.07143 0.07389 Eigenvalues --- 0.07806 0.08351 0.09370 0.12003 0.12831 Eigenvalues --- 0.15399 0.15698 0.15792 0.15938 0.15986 Eigenvalues --- 0.15996 0.16002 0.16005 0.16015 0.16147 Eigenvalues --- 0.16244 0.16480 0.18852 0.20627 0.22045 Eigenvalues --- 0.22639 0.22963 0.23216 0.23669 0.23816 Eigenvalues --- 0.23904 0.24221 0.24330 0.24727 0.24952 Eigenvalues --- 0.25092 0.25125 0.25380 0.25834 0.26201 Eigenvalues --- 0.27257 0.28122 0.31967 0.32812 0.34221 Eigenvalues --- 0.34359 0.34659 0.34955 0.35179 0.35317 Eigenvalues --- 0.35359 0.35385 0.35450 0.35530 0.35649 Eigenvalues --- 0.35796 0.35897 0.36176 0.36635 0.39672 Eigenvalues --- 0.39983 0.40820 0.41139 0.41750 0.42366 Eigenvalues --- 0.43226 0.43835 0.44509 0.45311 0.45588 Eigenvalues --- 0.46427 0.46491 0.46657 0.46881 0.48640 Eigenvalues --- 0.49246 0.51200 0.51463 0.51915 0.52129 Eigenvalues --- 0.53831 0.54027 0.54619 0.56362 0.56843 Eigenvalues --- 0.59844 0.65614 1.26479 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-7.40566273D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54774 0.45226 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003359 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35171 0.00000 0.00000 0.00000 0.00000 3.35171 R2 3.19144 -0.00000 -0.00000 -0.00000 -0.00000 3.19143 R3 2.54395 -0.00000 -0.00000 -0.00000 -0.00000 2.54395 R4 2.58843 0.00000 -0.00000 0.00000 0.00000 2.58843 R5 1.82716 -0.00000 -0.00000 -0.00000 -0.00000 1.82716 R6 2.66266 0.00000 0.00000 0.00000 0.00000 2.66266 R7 2.56905 0.00000 0.00000 0.00000 0.00000 2.56906 R8 2.49480 -0.00000 -0.00000 -0.00000 -0.00000 2.49480 R9 2.55549 0.00000 0.00000 0.00000 0.00000 2.55549 R10 2.49586 -0.00000 -0.00000 -0.00000 -0.00000 2.49586 R11 2.54658 -0.00000 -0.00000 0.00000 -0.00000 2.54658 R12 2.72388 0.00000 0.00000 0.00000 0.00000 2.72388 R13 2.53409 -0.00000 -0.00000 -0.00000 -0.00000 2.53409 R14 2.53330 0.00000 0.00000 0.00000 0.00000 2.53330 R15 2.19714 0.00000 0.00000 0.00000 0.00000 2.19714 R16 2.04410 -0.00000 -0.00000 -0.00000 -0.00000 2.04410 R17 2.04139 0.00000 0.00000 -0.00000 0.00000 2.04139 R18 2.92773 -0.00000 -0.00000 -0.00000 -0.00000 2.92773 R19 2.05594 0.00000 0.00000 0.00000 0.00000 2.05594 R20 2.06522 -0.00000 -0.00000 0.00000 -0.00000 2.06522 R21 2.96134 -0.00000 -0.00000 -0.00000 -0.00000 2.96134 R22 2.79193 -0.00000 -0.00000 -0.00000 -0.00000 2.79193 R23 2.64311 -0.00000 0.00000 -0.00000 0.00000 2.64311 R24 2.63810 -0.00000 0.00000 -0.00000 0.00000 2.63810 R25 2.62214 -0.00000 -0.00000 -0.00000 -0.00000 2.62214 R26 2.04746 -0.00000 0.00000 -0.00000 -0.00000 2.04746 R27 2.64087 0.00000 0.00000 0.00000 0.00000 2.64087 R28 2.60852 0.00000 -0.00000 0.00000 -0.00000 2.60852 R29 2.05886 -0.00000 0.00000 -0.00000 0.00000 2.05886 R30 2.58381 -0.00000 -0.00000 -0.00000 -0.00000 2.58381 R31 2.61470 0.00000 0.00000 -0.00000 0.00000 2.61470 R32 2.05048 0.00000 0.00000 0.00000 0.00000 2.05049 R33 2.64925 -0.00000 -0.00000 -0.00000 -0.00000 2.64925 R34 2.04380 -0.00000 0.00000 -0.00000 0.00000 2.04380 R35 2.78098 -0.00000 -0.00000 -0.00000 -0.00000 2.78098 R36 2.64897 -0.00000 -0.00000 -0.00000 -0.00000 2.64897 R37 2.65011 -0.00000 -0.00000 -0.00000 -0.00000 2.65011 R38 2.61927 0.00000 0.00000 0.00000 0.00000 2.61927 R39 2.04967 -0.00000 0.00000 -0.00000 0.00000 2.04967 R40 2.64884 -0.00000 -0.00000 -0.00000 -0.00000 2.64884 R41 2.04929 -0.00000 -0.00000 -0.00000 -0.00000 2.04929 R42 2.64986 0.00000 0.00000 0.00000 0.00000 2.64986 R43 2.70227 0.00000 0.00000 0.00000 0.00000 2.70227 R44 2.61788 0.00000 0.00000 0.00000 0.00000 2.61788 R45 2.04958 -0.00000 -0.00000 -0.00000 -0.00000 2.04958 R46 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 A1 1.55408 -0.00000 -0.00000 -0.00000 -0.00000 1.55408 A2 1.90395 -0.00000 0.00000 -0.00000 0.00000 1.90395 A3 1.78736 0.00000 -0.00000 -0.00000 -0.00000 1.78736 A4 1.78522 -0.00000 -0.00000 0.00000 -0.00000 1.78522 A5 1.91534 0.00000 0.00000 -0.00000 0.00000 1.91534 A6 2.11169 -0.00000 0.00000 -0.00000 -0.00000 2.11169 A7 2.25562 0.00000 -0.00000 0.00000 0.00000 2.25562 A8 1.95879 -0.00000 -0.00000 0.00000 -0.00000 1.95879 A9 2.01111 0.00000 0.00000 -0.00000 0.00000 2.01111 A10 2.15109 -0.00000 -0.00000 -0.00000 -0.00000 2.15108 A11 2.12097 0.00000 0.00000 0.00000 0.00000 2.12097 A12 1.92573 -0.00000 -0.00000 0.00000 -0.00000 1.92573 A13 2.21571 0.00000 0.00000 0.00000 0.00000 2.21571 A14 2.14175 -0.00000 -0.00000 -0.00000 -0.00000 2.14175 A15 1.96064 -0.00000 -0.00000 0.00000 -0.00000 1.96064 A16 1.87780 -0.00000 0.00000 -0.00000 -0.00000 1.87780 A17 1.90825 0.00000 -0.00000 0.00000 0.00000 1.90825 A18 1.92050 0.00000 0.00000 -0.00000 0.00000 1.92050 A19 1.88329 0.00000 -0.00000 0.00000 0.00000 1.88329 A20 1.91325 -0.00000 -0.00000 -0.00000 -0.00000 1.91325 A21 1.83657 0.00000 -0.00000 0.00000 -0.00000 1.83657 A22 1.95189 0.00000 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0.00000 -0.00000 0.00000 0.07352 D59 3.14095 -0.00000 -0.00000 -0.00000 -0.00000 3.14095 D60 -0.05873 -0.00000 -0.00000 -0.00000 -0.00000 -0.05873 D61 0.06076 -0.00000 -0.00000 -0.00000 -0.00000 0.06076 D62 -3.13892 -0.00000 -0.00000 -0.00000 -0.00000 -3.13892 D63 -3.11008 0.00000 0.00000 0.00000 0.00000 -3.11008 D64 0.09293 0.00000 0.00000 -0.00000 0.00000 0.09294 D65 0.09039 0.00000 0.00000 0.00000 0.00000 0.09039 D66 -2.98978 0.00000 0.00001 -0.00000 0.00000 -2.98977 D67 -0.03950 -0.00000 -0.00000 -0.00000 -0.00000 -0.03950 D68 3.03773 0.00000 -0.00000 0.00000 -0.00000 3.03772 D69 3.05695 0.00000 0.00000 0.00000 0.00000 3.05695 D70 -0.04207 -0.00000 -0.00000 0.00000 -0.00000 -0.04207 D71 0.07943 0.00000 0.00000 -0.00000 0.00000 0.07943 D72 -3.11948 0.00000 0.00000 -0.00000 0.00000 -3.11948 D73 -3.07084 -0.00000 0.00000 -0.00000 0.00000 -3.07084 D74 0.01344 0.00000 -0.00000 -0.00000 -0.00000 0.01343 D75 0.00547 0.00000 0.00000 0.00000 0.00000 0.00547 D76 3.13649 -0.00000 -0.00000 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-0.00445 D95 -0.00100 -0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D96 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D97 3.13879 0.00000 -0.00000 0.00000 -0.00000 3.13878 D98 -0.00210 -0.00000 -0.00000 0.00000 -0.00000 -0.00211 D99 0.00127 -0.00000 0.00000 -0.00000 0.00000 0.00127 D100 -3.14101 -0.00000 0.00000 -0.00000 0.00000 -3.14101 D101 -3.14102 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D102 -0.00012 0.00000 -0.00000 -0.00000 -0.00000 -0.00012 D103 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D104 3.14086 -0.00000 0.00000 -0.00000 0.00000 3.14086 D105 -3.14048 0.00000 0.00000 0.00000 0.00000 -3.14048 D106 -0.00004 -0.00000 0.00000 -0.00000 0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000203 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.732237D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189131 5.348776 7.722801 2 9 0 -0.345431 7.423372 1.452404 3 9 0 2.948265 10.165694 4.809972 4 8 0 2.718538 5.927429 5.037918 5 1 0 1.770805 5.741467 4.992157 6 7 0 5.181588 6.079625 1.631570 7 7 0 4.919059 8.144130 2.521557 8 7 0 4.750292 7.192605 3.467528 9 7 0 1.878813 7.720682 8.749003 10 7 0 -0.095697 9.158461 15.950902 11 6 0 5.175228 7.425972 1.443128 12 6 0 4.906195 5.971963 2.918224 13 6 0 4.411838 7.545794 4.823398 14 6 0 2.910781 7.320001 5.133459 15 6 0 2.010850 8.103653 4.117715 16 6 0 1.194630 7.402370 3.224255 17 6 0 0.434506 8.112693 2.306097 18 6 0 0.409002 9.509903 2.294821 19 6 0 1.248549 10.186706 3.156515 20 6 0 2.045476 9.496293 4.026993 21 6 0 2.558664 7.840121 6.470722 22 6 0 2.200619 7.117795 7.595227 23 6 0 1.755487 5.497124 9.348257 24 6 0 1.636426 6.840597 9.730743 25 6 0 1.267196 7.315450 11.073829 26 6 0 1.078086 6.427460 12.141860 27 6 0 0.727425 6.897144 13.397883 28 6 0 0.560997 8.273576 13.604077 29 6 0 0.750016 9.170867 12.543214 30 6 0 1.100067 8.690662 11.291818 31 6 0 0.198898 8.761899 14.898398 32 1 0 5.370838 7.891872 0.486714 33 1 0 4.811350 5.058997 3.487832 34 1 0 1.176819 6.319831 3.183096 35 1 0 -0.311570 10.012474 1.650452 36 1 0 2.570860 8.917495 6.599151 37 1 0 1.598828 4.614576 9.953465 38 1 0 1.207608 5.359285 12.005234 39 1 0 0.583331 6.205096 14.220262 40 1 0 0.621193 10.235505 12.705351 41 1 0 1.247668 9.376697 10.465420 42 1 0 4.667943 8.593805 4.963855 43 1 0 4.993831 6.930083 5.513721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.074308 0.000000 3 F 5.680102 5.444449 0.000000 4 O 2.797089 4.947895 4.250603 0.000000 5 H 2.790272 4.453887 4.581854 0.966889 0.000000 6 N 6.825836 5.690844 5.637902 4.206303 4.800139 7 N 6.505340 5.420096 3.634226 4.011000 4.667778 8 N 5.297792 5.484558 3.726757 2.862660 3.647964 9 N 2.602946 7.633873 4.757917 4.206311 4.247688 10 N 9.350711 14.604087 11.593125 11.724023 11.629866 11 C 7.257121 5.520668 4.878635 4.604723 5.198390 12 C 5.554706 5.642233 4.999958 3.046461 3.766297 13 C 4.263080 5.831826 3.001017 2.352103 3.202988 14 C 3.333346 4.915666 2.864266 1.409021 1.952250 15 C 4.540680 3.621978 2.368539 2.466485 2.530256 16 C 5.044125 2.347698 3.636715 2.790541 2.493202 17 C 6.329189 1.346201 4.099169 4.177922 3.824046 18 C 7.067305 2.373278 3.633717 5.068792 4.830242 19 C 6.718722 3.616736 2.371370 4.882825 4.837611 20 C 5.557115 4.079454 1.369738 3.769850 3.886606 21 C 2.812660 5.813000 2.884123 2.395179 2.685373 22 C 1.773651 6.656578 4.195987 2.867934 2.975734 23 C 1.688834 8.394569 6.619237 4.437528 4.362974 24 C 2.561805 8.532191 6.082038 4.901781 4.866246 25 C 3.993390 9.756231 7.084193 6.361228 6.302205 26 C 4.682527 10.829714 8.439700 7.308017 7.215864 27 C 6.061401 12.005099 9.453453 8.648347 8.548711 28 C 6.767177 12.215057 9.306742 9.139938 9.057615 29 C 6.317896 11.280949 8.100926 8.409782 8.355911 30 C 5.009206 10.025446 6.899702 7.026107 6.988088 31 C 8.191436 13.523413 10.550165 10.564652 10.475090 32 H 8.303707 5.816166 5.452494 5.622027 6.154957 33 H 4.989485 6.027075 5.594417 2.745324 3.460300 34 H 4.751488 2.555454 4.536012 2.443612 1.989981 35 H 8.054626 2.596886 4.542308 6.110979 5.809025 36 H 3.760860 6.101324 2.213954 3.376352 3.648243 37 H 2.421439 9.161742 7.687094 5.209600 5.090583 38 H 4.393488 10.864374 8.826282 7.151867 7.046028 39 H 6.747509 12.859433 10.480115 9.431419 9.315738 40 H 7.152926 11.639213 8.231473 9.041455 9.000631 41 H 4.963109 9.358841 5.958073 6.596869 6.591296 42 H 4.928134 6.231703 2.334911 3.303820 4.065715 43 H 3.904729 6.726467 3.892144 2.531534 3.474584 6 7 8 9 10 6 N 0.000000 7 N 2.263444 0.000000 8 N 2.189859 1.352310 0.000000 9 N 8.016187 6.942873 6.034753 0.000000 10 N 15.568309 14.370941 13.534506 7.604818 0.000000 11 C 1.359486 1.320751 2.081640 8.020537 15.532536 12 C 1.320194 2.208125 1.347593 6.798606 14.318638 13 C 3.595821 2.431820 1.441415 4.675166 12.113626 14 C 4.354116 3.396234 2.485027 3.781224 11.376991 15 C 4.509012 3.317686 2.959273 4.648971 12.065425 16 C 4.492453 3.862042 3.570143 5.576044 12.911869 17 C 5.207989 4.489836 4.563058 6.614434 13.695089 18 C 5.914752 4.717771 5.058845 6.856976 13.669923 19 C 5.887475 4.248286 4.617746 6.144463 12.905837 20 C 5.219854 3.514564 3.596667 5.047568 12.119338 21 C 5.778968 4.610834 3.773816 2.380552 9.932646 22 C 6.747532 5.846829 4.852250 1.340981 8.902510 23 C 8.463140 7.976130 6.813699 2.306193 7.773493 24 C 8.873774 8.027904 7.003424 1.340566 6.860257 25 C 10.295921 9.336175 8.366772 2.437849 5.388878 26 C 11.288309 10.500012 9.450639 3.718207 4.831660 27 C 12.607697 11.722595 10.718336 4.859629 3.508417 28 C 13.019378 11.909312 11.021267 5.061035 2.592654 29 C 12.176148 10.902693 10.113546 4.215834 3.511086 30 C 10.807253 9.581277 8.762867 2.830762 4.832779 31 C 14.423263 13.260759 12.403333 6.459203 1.162675 32 H 2.151918 2.099601 3.123988 8.971564 16.450787 33 H 2.150458 3.234708 2.134579 6.585155 14.007599 34 H 4.301524 4.215455 3.689491 5.782257 13.141308 35 H 6.755919 5.622189 6.072551 7.774285 14.327554 36 H 6.288582 4.768532 4.187151 2.556004 9.727479 37 H 9.178043 8.872143 7.658024 3.343205 7.712818 38 H 11.132130 10.557952 9.423593 4.077960 5.630332 39 H 13.402794 12.626087 11.574111 5.823225 3.489779 40 H 12.676639 11.249674 10.566271 4.853723 3.493931 41 H 10.216815 8.837606 8.124600 2.467147 5.651794 42 H 4.205836 2.496014 2.051618 4.782147 11.988591 43 H 3.978647 3.229945 2.077291 4.560201 11.823862 11 12 13 14 15 11 C 0.000000 12 C 2.088643 0.000000 13 C 3.467470 2.520122 0.000000 14 C 4.330993 3.272025 1.549288 0.000000 15 C 4.198328 3.790238 2.563969 1.567075 0.000000 16 C 4.360979 3.989415 3.595588 2.568466 1.398672 17 C 4.867315 4.995341 4.741029 3.841130 2.401438 18 C 5.271154 5.755901 5.125829 4.371777 2.804710 19 C 5.096681 5.585625 4.445145 3.858668 2.417461 20 C 4.556088 4.672685 3.168340 2.590225 1.396021 21 C 5.682837 4.649856 2.496910 1.477425 2.430266 22 C 6.840438 5.523353 3.571514 2.570120 3.619533 23 C 8.826446 7.176194 5.632726 4.735198 5.849596 24 C 9.030523 7.606335 5.681747 4.794667 5.765552 25 C 10.394005 9.031122 7.000694 6.163553 7.040015 26 C 11.499846 9.996867 8.119388 7.298841 8.250247 27 C 12.766314 11.319953 9.355076 8.558420 9.445865 28 C 13.034502 11.762892 9.615559 8.842067 9.598022 29 C 12.076385 10.961169 8.697434 7.937195 8.585900 30 C 10.733270 9.591403 7.356562 6.563747 7.255471 31 C 14.408083 13.170685 10.987875 10.236572 10.951693 32 H 1.081690 3.132760 4.454916 5.288777 4.951620 33 H 3.148936 1.080258 2.850878 3.381182 4.184434 34 H 4.498701 3.754918 3.828697 2.794795 2.179711 35 H 6.069425 6.719973 6.201828 5.455666 3.889038 36 H 5.965898 5.261099 2.902424 2.194490 2.670856 37 H 9.649892 7.891501 6.543902 5.680932 6.811710 38 H 11.470453 9.829988 8.162517 7.346189 8.389858 39 H 13.631992 12.102792 10.235038 9.446164 10.378044 40 H 12.468776 11.503342 9.150340 8.430654 8.956754 41 H 10.031590 9.051916 6.722841 5.951953 6.518930 42 H 3.743887 3.333980 1.087955 2.176916 2.831315 43 H 4.104698 2.768082 1.092869 2.153076 3.496324 16 17 18 19 20 16 C 0.000000 17 C 1.387574 0.000000 18 C 2.433671 1.397488 0.000000 19 C 2.785681 2.384828 1.380368 0.000000 20 C 2.398508 2.733323 2.382992 1.367295 0.000000 21 C 3.548488 4.682996 4.984714 4.266946 2.996344 22 C 4.494262 5.664263 6.084930 5.479673 4.291109 23 C 6.438006 7.627464 8.225958 7.783755 6.662830 24 C 6.545622 7.628120 7.995293 7.386973 6.304983 25 C 7.850391 8.843195 9.089725 8.421896 7.417526 26 C 8.971494 9.999822 10.339889 9.741530 8.729527 27 C 10.196874 11.162038 11.410780 10.769327 9.813583 28 C 10.435574 11.299834 11.377649 10.643513 9.768278 29 C 9.495697 10.296497 10.259668 9.454659 8.620333 30 C 8.170325 9.028854 9.060612 8.273050 7.370246 31 C 11.795144 12.611226 12.627502 11.874496 11.051544 32 H 5.017416 5.265577 5.523323 5.421012 5.115250 33 H 4.317585 5.466108 6.372952 6.252737 5.256458 34 H 1.083467 2.129440 3.399285 3.867631 3.399505 35 H 3.399726 2.143750 1.089501 2.175443 3.386747 36 H 3.947092 4.862307 4.853023 3.900147 2.688314 37 H 7.295028 8.489682 9.167046 8.796014 7.691146 38 H 9.015540 10.111984 10.590445 10.079956 9.026029 39 H 11.077876 12.066831 12.376118 11.777192 10.810762 40 H 9.911946 10.615351 10.437944 9.569547 8.825470 41 H 7.505681 8.296595 8.214609 7.353653 6.488770 42 H 4.063205 5.021667 5.108969 4.182830 2.927376 43 H 4.460790 5.698673 6.167451 5.494466 4.181937 21 22 23 24 25 21 C 0.000000 22 C 1.383641 0.000000 23 C 3.796701 2.428545 0.000000 24 C 3.532324 2.226114 1.401924 0.000000 25 C 4.809549 3.607079 2.553887 1.471631 0.000000 26 C 6.029057 4.733763 3.021360 2.509165 1.401777 27 C 7.226908 5.990810 4.406409 3.778544 2.422305 28 C 7.420466 6.334861 5.219914 4.267633 2.796225 29 C 6.474353 5.549948 4.971430 3.758440 2.422630 30 C 5.108218 4.165322 3.795483 2.479390 1.402376 31 C 8.800221 7.748953 6.624635 5.697591 4.226204 32 H 6.612062 7.821793 9.865725 10.025123 11.369219 33 H 4.659065 5.284436 6.623808 7.226907 8.671791 34 H 3.876759 4.599110 6.246672 6.584384 7.953810 35 H 6.016009 7.073232 9.160639 8.896438 9.928065 36 H 1.085070 2.090016 4.463335 3.872150 4.928371 37 H 4.843028 3.491353 1.081531 2.237451 2.942774 38 H 6.213753 4.850422 2.716376 2.747995 2.167406 39 H 8.162758 6.880387 5.060792 4.654960 3.405965 40 H 6.954298 6.190966 5.916837 4.626488 3.406743 41 H 4.476314 3.774752 4.069032 2.668836 2.149251 42 H 2.699582 3.897488 6.106948 5.914986 7.108520 43 H 2.770209 3.488544 5.219570 5.391053 6.704559 26 27 28 29 30 26 C 0.000000 27 C 1.386059 0.000000 28 C 2.411142 1.401706 0.000000 29 C 2.791952 2.429154 1.402245 0.000000 30 C 2.417672 2.791251 2.410622 1.385324 0.000000 31 C 3.717672 2.451163 1.429980 2.453136 3.718144 32 H 12.506584 13.756782 13.976605 12.974861 11.645936 33 H 9.523767 10.875033 11.434047 10.742525 9.373623 34 H 8.959954 10.240953 10.620414 9.793996 8.448556 35 H 11.173769 12.197825 12.110916 10.976681 9.833405 36 H 6.257018 7.328222 7.315954 6.221861 4.922988 37 H 2.889082 4.222970 5.271844 5.309150 4.319077 38 H 1.084639 2.129567 3.386369 3.876464 3.408607 39 H 2.148019 1.084435 2.158423 3.411169 3.875673 40 H 3.876529 3.411091 2.158819 1.084591 2.148007 41 H 3.396646 3.875329 3.396993 2.146451 1.084142 42 H 8.312874 9.462514 9.571990 8.551598 7.265138 43 H 7.714785 8.964559 9.322492 8.511454 7.186615 31 32 33 34 35 31 C 0.000000 32 H 15.336315 0.000000 33 H 12.852518 4.164723 0.000000 34 H 12.007011 5.227962 3.859065 0.000000 35 H 13.316628 6.175840 7.359158 4.266135 0.000000 36 H 8.632955 6.801005 5.439495 4.512276 5.830694 37 H 6.603973 10.704583 7.233409 6.994560 10.085977 38 H 4.578829 12.506910 9.253284 8.874329 11.453453 39 H 2.672994 14.641577 11.592012 11.053707 13.164236 40 H 2.675687 13.317163 11.371733 10.310895 11.096422 41 H 4.596650 10.898615 8.945898 7.898208 8.974358 42 H 10.894758 4.586018 3.833286 4.531005 6.147098 43 H 10.696686 5.132054 2.763782 4.513735 7.250742 36 37 38 39 40 36 H 0.000000 37 H 5.541785 0.000000 38 H 6.614005 2.217522 0.000000 39 H 8.329989 4.665464 2.451830 0.000000 40 H 6.544008 6.334311 4.961005 4.305877 0.000000 41 H 4.112146 4.802416 4.302584 4.959761 2.479378 42 H 2.678941 7.081661 8.486286 10.395723 8.888314 43 H 3.316437 6.049706 7.677411 9.786826 9.042418 41 42 43 41 H 0.000000 42 H 6.525214 0.000000 43 H 6.673753 1.782281 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149777 0.0583449 0.0552109 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4232438348 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-76523.chk" B after Tr= -0.000045 0.000026 -0.000014 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1979. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3337 228. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3053. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1997 738. Error on total polarization charges = 0.00859 SCF Done: E(RAPF) = -1753.54146661 A.U. after 5 cycles NFock= 5 Conv=0.43D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000406 -0.000000000 0.000000108 2 9 -0.000001145 -0.000000401 0.000000582 3 9 -0.000000683 0.000000059 -0.000000160 4 8 -0.000000273 0.000000010 -0.000000052 5 1 -0.000000200 -0.000000087 0.000000135 6 7 -0.000000980 0.000000152 -0.000000645 7 7 -0.000000980 0.000000116 -0.000000634 8 7 -0.000000748 0.000000123 -0.000000465 9 7 0.000000409 0.000000009 -0.000000006 10 7 0.000001807 0.000000029 0.000000451 11 6 -0.000001164 0.000000212 -0.000000648 12 6 -0.000000709 0.000000213 -0.000000633 13 6 -0.000000506 0.000000148 -0.000000535 14 6 -0.000000290 0.000000000 -0.000000039 15 6 -0.000000651 -0.000000051 -0.000000008 16 6 -0.000000759 -0.000000162 0.000000217 17 6 -0.000001115 -0.000000366 0.000000273 18 6 -0.000001216 -0.000000333 0.000000358 19 6 -0.000001067 -0.000000168 0.000000143 20 6 -0.000000864 -0.000000183 -0.000000117 21 6 -0.000000117 -0.000000048 -0.000000196 22 6 0.000000167 0.000000087 0.000000090 23 6 0.000000751 0.000000111 0.000000094 24 6 0.000000682 -0.000000068 0.000000217 25 6 0.000000929 0.000000041 0.000000200 26 6 0.000001278 0.000000035 0.000000184 27 6 0.000001464 0.000000043 0.000000377 28 6 0.000001398 -0.000000013 0.000000300 29 6 0.000001071 0.000000062 0.000000244 30 6 0.000000859 -0.000000044 0.000000173 31 6 0.000001597 0.000000039 0.000000456 32 1 -0.000001433 0.000000141 -0.000000706 33 1 -0.000000498 0.000000176 -0.000000469 34 1 -0.000000693 -0.000000213 0.000000276 35 1 -0.000001405 -0.000000425 0.000000458 36 1 -0.000000205 0.000000062 -0.000000130 37 1 0.000000979 0.000000036 0.000000188 38 1 0.000001337 0.000000057 0.000000281 39 1 0.000001731 0.000000053 0.000000388 40 1 0.000000989 0.000000006 0.000000270 41 1 0.000000592 0.000000009 0.000000150 42 1 -0.000000549 0.000000234 -0.000000573 43 1 -0.000000196 0.000000299 -0.000000596 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001807 RMS 0.000000604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000099 RMS 0.000000024 Search for a local minimum. Step number 28 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 28 DE= 2.73D-12 DEPred=-1.73D-11 R=-1.58D-01 Trust test=-1.58D-01 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00052 0.00318 0.00466 0.00606 0.01018 Eigenvalues --- 0.01198 0.01496 0.01525 0.01712 0.01786 Eigenvalues --- 0.01808 0.01836 0.01875 0.02016 0.02063 Eigenvalues --- 0.02064 0.02127 0.02132 0.02136 0.02168 Eigenvalues --- 0.02170 0.02172 0.02200 0.02206 0.02233 Eigenvalues --- 0.02293 0.02345 0.02392 0.02476 0.02505 Eigenvalues --- 0.02539 0.03851 0.04703 0.04804 0.05529 Eigenvalues --- 0.05864 0.06231 0.06523 0.07184 0.07384 Eigenvalues --- 0.07816 0.08355 0.09403 0.12164 0.12830 Eigenvalues --- 0.15436 0.15714 0.15824 0.15945 0.15974 Eigenvalues --- 0.15988 0.16002 0.16005 0.16016 0.16168 Eigenvalues --- 0.16241 0.16509 0.18849 0.20679 0.22045 Eigenvalues --- 0.22641 0.22966 0.23267 0.23654 0.23790 Eigenvalues --- 0.23916 0.24207 0.24339 0.24760 0.24939 Eigenvalues --- 0.25089 0.25129 0.25390 0.25833 0.26260 Eigenvalues --- 0.27284 0.28099 0.32015 0.32879 0.34250 Eigenvalues --- 0.34374 0.34658 0.34954 0.35184 0.35313 Eigenvalues --- 0.35359 0.35379 0.35450 0.35531 0.35693 Eigenvalues --- 0.35797 0.35901 0.36234 0.36636 0.39610 Eigenvalues --- 0.40120 0.40587 0.41120 0.41757 0.42367 Eigenvalues --- 0.43177 0.43732 0.44526 0.45344 0.45570 Eigenvalues --- 0.46423 0.46492 0.46676 0.46868 0.48669 Eigenvalues --- 0.49254 0.51226 0.51438 0.51799 0.52128 Eigenvalues --- 0.53906 0.53980 0.54537 0.55967 0.56683 Eigenvalues --- 0.59897 0.65667 1.26407 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-6.68050031D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.66942 0.33058 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001443 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35171 0.00000 -0.00000 0.00000 -0.00000 3.35171 R2 3.19143 -0.00000 0.00000 -0.00000 -0.00000 3.19143 R3 2.54395 -0.00000 0.00000 -0.00000 -0.00000 2.54395 R4 2.58843 0.00000 -0.00000 0.00000 0.00000 2.58843 R5 1.82716 -0.00000 0.00000 -0.00000 -0.00000 1.82716 R6 2.66266 -0.00000 -0.00000 -0.00000 -0.00000 2.66266 R7 2.56906 0.00000 -0.00000 0.00000 0.00000 2.56906 R8 2.49480 0.00000 0.00000 -0.00000 -0.00000 2.49480 R9 2.55549 0.00000 -0.00000 0.00000 0.00000 2.55549 R10 2.49586 -0.00000 0.00000 -0.00000 -0.00000 2.49586 R11 2.54658 -0.00000 0.00000 -0.00000 0.00000 2.54658 R12 2.72388 0.00000 -0.00000 0.00000 -0.00000 2.72388 R13 2.53409 -0.00000 0.00000 -0.00000 -0.00000 2.53409 R14 2.53330 0.00000 -0.00000 0.00000 0.00000 2.53330 R15 2.19714 0.00000 -0.00000 0.00000 0.00000 2.19714 R16 2.04410 -0.00000 0.00000 -0.00000 -0.00000 2.04410 R17 2.04139 0.00000 -0.00000 0.00000 0.00000 2.04139 R18 2.92773 -0.00000 0.00000 -0.00000 -0.00000 2.92773 R19 2.05594 0.00000 -0.00000 0.00000 0.00000 2.05594 R20 2.06522 -0.00000 0.00000 -0.00000 -0.00000 2.06522 R21 2.96134 0.00000 0.00000 0.00000 0.00000 2.96134 R22 2.79193 -0.00000 0.00000 -0.00000 -0.00000 2.79193 R23 2.64311 -0.00000 -0.00000 0.00000 0.00000 2.64311 R24 2.63810 -0.00000 -0.00000 0.00000 -0.00000 2.63810 R25 2.62214 0.00000 0.00000 -0.00000 -0.00000 2.62214 R26 2.04746 0.00000 0.00000 0.00000 0.00000 2.04746 R27 2.64087 0.00000 -0.00000 0.00000 0.00000 2.64087 R28 2.60852 0.00000 0.00000 -0.00000 -0.00000 2.60852 R29 2.05886 0.00000 -0.00000 0.00000 -0.00000 2.05886 R30 2.58381 0.00000 0.00000 -0.00000 0.00000 2.58381 R31 2.61470 0.00000 -0.00000 0.00000 0.00000 2.61470 R32 2.05049 0.00000 -0.00000 0.00000 0.00000 2.05049 R33 2.64925 -0.00000 0.00000 -0.00000 -0.00000 2.64925 R34 2.04380 -0.00000 -0.00000 -0.00000 -0.00000 2.04380 R35 2.78098 -0.00000 0.00000 -0.00000 0.00000 2.78098 R36 2.64897 -0.00000 0.00000 -0.00000 -0.00000 2.64897 R37 2.65011 -0.00000 0.00000 -0.00000 0.00000 2.65011 R38 2.61927 0.00000 -0.00000 0.00000 0.00000 2.61927 R39 2.04967 -0.00000 -0.00000 -0.00000 -0.00000 2.04967 R40 2.64884 -0.00000 0.00000 -0.00000 0.00000 2.64884 R41 2.04929 -0.00000 0.00000 -0.00000 0.00000 2.04929 R42 2.64986 0.00000 -0.00000 0.00000 0.00000 2.64986 R43 2.70227 0.00000 -0.00000 0.00000 0.00000 2.70227 R44 2.61788 0.00000 -0.00000 0.00000 0.00000 2.61788 R45 2.04958 0.00000 0.00000 -0.00000 0.00000 2.04958 R46 2.04873 0.00000 -0.00000 0.00000 -0.00000 2.04873 A1 1.55408 -0.00000 0.00000 -0.00000 -0.00000 1.55408 A2 1.90395 -0.00000 -0.00000 0.00000 0.00000 1.90395 A3 1.78736 -0.00000 0.00000 -0.00000 -0.00000 1.78736 A4 1.78522 0.00000 0.00000 -0.00000 -0.00000 1.78522 A5 1.91534 -0.00000 -0.00000 0.00000 0.00000 1.91534 A6 2.11169 -0.00000 0.00000 -0.00000 -0.00000 2.11169 A7 2.25562 0.00000 -0.00000 0.00000 0.00000 2.25562 A8 1.95879 0.00000 0.00000 -0.00000 0.00000 1.95879 A9 2.01111 -0.00000 -0.00000 0.00000 0.00000 2.01111 A10 2.15108 0.00000 0.00000 -0.00000 -0.00000 2.15108 A11 2.12097 0.00000 -0.00000 0.00000 -0.00000 2.12097 A12 1.92573 0.00000 0.00000 -0.00000 -0.00000 1.92573 A13 2.21571 0.00000 -0.00000 0.00000 0.00000 2.21571 A14 2.14175 -0.00000 0.00000 -0.00000 -0.00000 2.14175 A15 1.96064 0.00000 0.00000 -0.00000 -0.00000 1.96064 A16 1.87780 -0.00000 0.00000 -0.00000 -0.00000 1.87780 A17 1.90825 0.00000 -0.00000 0.00000 0.00000 1.90825 A18 1.92050 -0.00000 -0.00000 0.00000 -0.00000 1.92050 A19 1.88329 0.00000 -0.00000 0.00000 0.00000 1.88329 A20 1.91325 -0.00000 0.00000 -0.00000 -0.00000 1.91325 A21 1.83657 0.00000 0.00000 0.00000 0.00000 1.83657 A22 1.95189 -0.00000 -0.00000 0.00000 0.00000 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3.14095 0.00000 0.00000 -0.00000 -0.00000 3.14095 D60 -0.05873 -0.00000 0.00000 -0.00000 -0.00000 -0.05873 D61 0.06076 -0.00000 0.00000 -0.00000 -0.00000 0.06076 D62 -3.13892 -0.00000 0.00000 -0.00000 -0.00000 -3.13892 D63 -3.11008 -0.00000 -0.00000 0.00000 0.00000 -3.11008 D64 0.09294 -0.00000 -0.00000 0.00000 0.00000 0.09294 D65 0.09039 0.00000 -0.00000 0.00000 0.00000 0.09039 D66 -2.98977 0.00000 -0.00000 0.00000 0.00000 -2.98977 D67 -0.03950 -0.00000 0.00000 -0.00000 -0.00000 -0.03950 D68 3.03772 0.00000 0.00000 -0.00000 -0.00000 3.03772 D69 3.05695 0.00000 -0.00000 0.00000 0.00000 3.05696 D70 -0.04207 -0.00000 0.00000 -0.00000 -0.00000 -0.04207 D71 0.07943 -0.00000 -0.00000 0.00000 0.00000 0.07943 D72 -3.11948 -0.00000 -0.00000 0.00000 0.00000 -3.11948 D73 -3.07084 -0.00000 -0.00000 -0.00000 -0.00000 -3.07084 D74 0.01343 -0.00000 0.00000 0.00000 0.00000 0.01344 D75 0.00547 0.00000 -0.00000 0.00000 -0.00000 0.00547 D76 3.13649 0.00000 0.00000 -0.00000 0.00000 3.13649 D77 -3.12772 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-0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D96 3.14129 0.00000 0.00000 -0.00000 -0.00000 3.14129 D97 3.13878 0.00000 0.00000 0.00000 0.00000 3.13878 D98 -0.00211 0.00000 0.00000 -0.00000 0.00000 -0.00211 D99 0.00127 0.00000 -0.00000 0.00000 -0.00000 0.00127 D100 -3.14101 0.00000 -0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D102 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D103 0.00042 -0.00000 -0.00000 -0.00000 -0.00000 0.00042 D104 3.14086 -0.00000 -0.00000 -0.00000 -0.00000 3.14086 D105 -3.14048 -0.00000 -0.00000 0.00000 -0.00000 -3.14048 D106 -0.00004 0.00000 -0.00000 -0.00000 -0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000087 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-3.064964D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189138 5.348775 7.722803 2 9 0 -0.345437 7.423360 1.452415 3 9 0 2.948263 10.165692 4.809971 4 8 0 2.718547 5.927427 5.037920 5 1 0 1.770815 5.741462 4.992160 6 7 0 5.181586 6.079636 1.631562 7 7 0 4.919057 8.144138 2.521555 8 7 0 4.750294 7.192611 3.467524 9 7 0 1.878817 7.720681 8.749003 10 7 0 -0.095704 9.158465 15.950899 11 6 0 5.175224 7.425983 1.443123 12 6 0 4.906196 5.971971 2.918217 13 6 0 4.411842 7.545796 4.823395 14 6 0 2.910786 7.319999 5.133460 15 6 0 2.010851 8.103649 4.117718 16 6 0 1.194630 7.402363 3.224261 17 6 0 0.434501 8.112683 2.306104 18 6 0 0.408994 9.509893 2.294827 19 6 0 1.248543 10.186698 3.156518 20 6 0 2.045474 9.496288 4.026994 21 6 0 2.558671 7.840120 6.470723 22 6 0 2.200625 7.117794 7.595228 23 6 0 1.755490 5.497123 9.348258 24 6 0 1.636428 6.840596 9.730744 25 6 0 1.267196 7.315451 11.073829 26 6 0 1.078061 6.427459 12.141854 27 6 0 0.727398 6.897144 13.397876 28 6 0 0.560994 8.273578 13.604075 29 6 0 0.750037 9.170871 12.543217 30 6 0 1.100090 8.690664 11.291822 31 6 0 0.198893 8.761903 14.898395 32 1 0 5.370831 7.891886 0.486710 33 1 0 4.811354 5.059002 3.487823 34 1 0 1.176821 6.319824 3.183104 35 1 0 -0.311580 10.012462 1.650461 36 1 0 2.570866 8.917494 6.599151 37 1 0 1.598832 4.614575 9.953466 38 1 0 1.207564 5.359282 12.005225 39 1 0 0.583285 6.205096 14.220252 40 1 0 0.621232 10.235510 12.705358 41 1 0 1.247709 9.376700 10.465428 42 1 0 4.667945 8.593808 4.963854 43 1 0 4.993839 6.930086 5.513716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.074301 0.000000 3 F 5.680102 5.444449 0.000000 4 O 2.797089 4.947895 4.250603 0.000000 5 H 2.790270 4.453886 4.581854 0.966889 0.000000 6 N 6.825842 5.690841 5.637896 4.206305 4.800140 7 N 6.505343 5.420099 3.634220 4.011003 4.667780 8 N 5.297797 5.484558 3.726753 2.862661 3.647964 9 N 2.602946 7.633866 4.757917 4.206310 4.247687 10 N 9.350711 14.604074 11.593124 11.724023 11.629865 11 C 7.257126 5.520670 4.878629 4.604725 5.198391 12 C 5.554712 5.642230 4.999953 3.046463 3.766297 13 C 4.263084 5.831827 3.001016 2.352103 3.202987 14 C 3.333346 4.915666 2.864266 1.409021 1.952250 15 C 4.540678 3.621978 2.368539 2.466485 2.530255 16 C 5.044120 2.347698 3.636715 2.790541 2.493200 17 C 6.329183 1.346201 4.099169 4.177922 3.824045 18 C 7.067300 2.373278 3.633717 5.068793 4.830241 19 C 6.718719 3.616736 2.371370 4.882825 4.837611 20 C 5.557113 4.079454 1.369738 3.769850 3.886605 21 C 2.812660 5.812999 2.884124 2.395179 2.685374 22 C 1.773651 6.656573 4.195987 2.867934 2.975734 23 C 1.688834 8.394559 6.619237 4.437528 4.362972 24 C 2.561805 8.532182 6.082038 4.901781 4.866244 25 C 3.993390 9.756220 7.084193 6.361228 6.302204 26 C 4.682528 10.829694 8.439701 7.308017 7.215859 27 C 6.061402 12.005079 9.453453 8.648347 8.548707 28 C 6.767177 12.215045 9.306741 9.139939 9.057614 29 C 6.317897 11.280946 8.100924 8.409782 8.355913 30 C 5.009206 10.025445 6.899699 7.026107 6.988091 31 C 8.191437 13.523401 10.550164 10.564652 10.475089 32 H 8.303712 5.816169 5.452487 5.622030 6.154959 33 H 4.989493 6.027069 5.594413 2.745324 3.460298 34 H 4.751483 2.555454 4.536012 2.443612 1.989979 35 H 8.054620 2.596886 4.542308 6.110979 5.809024 36 H 3.760860 6.101324 2.213955 3.376352 3.648243 37 H 2.421439 9.161731 7.687094 5.209600 5.090580 38 H 4.393488 10.864347 8.826285 7.151867 7.046020 39 H 6.747510 12.859407 10.480116 9.431419 9.315732 40 H 7.152927 11.639216 8.231469 9.041455 9.000635 41 H 4.963110 9.358849 5.958069 6.596869 6.591301 42 H 4.928136 6.231705 2.334910 3.303819 4.065715 43 H 3.904736 6.726467 3.892145 2.531533 3.474584 6 7 8 9 10 6 N 0.000000 7 N 2.263444 0.000000 8 N 2.189859 1.352310 0.000000 9 N 8.016189 6.942873 6.034755 0.000000 10 N 15.568313 14.370941 13.534509 7.604817 0.000000 11 C 1.359486 1.320751 2.081640 8.020538 15.532537 12 C 1.320194 2.208125 1.347593 6.798609 14.318643 13 C 3.595821 2.431820 1.441415 4.675168 12.113629 14 C 4.354116 3.396234 2.485027 3.781224 11.376990 15 C 4.509009 3.317685 2.959272 4.648968 12.065421 16 C 4.492451 3.862044 3.570143 5.576040 12.911861 17 C 5.207985 4.489838 4.563057 6.614428 13.695079 18 C 5.914746 4.717770 5.058843 6.856971 13.669912 19 C 5.887468 4.248282 4.617742 6.144459 12.905830 20 C 5.219848 3.514560 3.596663 5.047566 12.119334 21 C 5.778968 4.610833 3.773816 2.380552 9.932646 22 C 6.747534 5.846830 4.852253 1.340981 8.902510 23 C 8.463147 7.976134 6.813704 2.306193 7.773494 24 C 8.873779 8.027906 7.003428 1.340566 6.860257 25 C 10.295926 9.336177 8.366776 2.437848 5.388878 26 C 11.288319 10.500018 9.450648 3.718208 4.831660 27 C 12.607707 11.722601 10.718344 4.859630 3.508417 28 C 13.019383 11.909312 11.021270 5.061035 2.592654 29 C 12.176148 10.902688 10.113544 4.215833 3.511086 30 C 10.807253 9.581272 8.762865 2.830761 4.832779 31 C 14.423267 13.260759 12.403336 6.459203 1.162675 32 H 2.151918 2.099601 3.123988 8.971564 16.450786 33 H 2.150458 3.234708 2.134579 6.585160 14.007607 34 H 4.301525 4.215459 3.689493 5.782252 13.141301 35 H 6.755913 5.622189 6.072549 7.774279 14.327541 36 H 6.288580 4.768529 4.187149 2.556004 9.727478 37 H 9.178050 8.872147 7.658030 3.343205 7.712820 38 H 11.132145 10.557964 9.423608 4.077961 5.630332 39 H 13.402807 12.626096 11.574122 5.823226 3.489779 40 H 12.676635 11.249665 10.566265 4.853722 3.493932 41 H 10.216810 8.837596 8.124592 2.467145 5.651794 42 H 4.205836 2.496013 2.051618 4.782148 11.988592 43 H 3.978647 3.229945 2.077291 4.560207 11.823870 11 12 13 14 15 11 C 0.000000 12 C 2.088643 0.000000 13 C 3.467469 2.520123 0.000000 14 C 4.330993 3.272025 1.549288 0.000000 15 C 4.198326 3.790235 2.563969 1.567075 0.000000 16 C 4.360979 3.989413 3.595589 2.568467 1.398672 17 C 4.867314 4.995337 4.741029 3.841130 2.401438 18 C 5.271150 5.755896 5.125829 4.371778 2.804710 19 C 5.096675 5.585620 4.445144 3.858668 2.417461 20 C 4.556082 4.672680 3.168339 2.590226 1.396021 21 C 5.682836 4.649856 2.496910 1.477425 2.430265 22 C 6.840440 5.523357 3.571516 2.570120 3.619531 23 C 8.826451 7.176201 5.632730 4.735198 5.849593 24 C 9.030526 7.606341 5.681751 4.794667 5.765549 25 C 10.394007 9.031128 7.000698 6.163553 7.040011 26 C 11.499854 9.996878 8.119397 7.298842 8.250241 27 C 12.766321 11.319963 9.355085 8.558421 9.445859 28 C 13.034504 11.762897 9.615562 8.842067 9.598017 29 C 12.076381 10.961170 8.697432 7.937194 8.585898 30 C 10.733266 9.591403 7.356560 6.563746 7.255470 31 C 14.408084 13.170691 10.987879 10.236572 10.951689 32 H 1.081690 3.132760 4.454916 5.288777 4.951619 33 H 3.148936 1.080258 2.850878 3.381181 4.184430 34 H 4.498705 3.754918 3.828698 2.794795 2.179711 35 H 6.069422 6.719968 6.201828 5.455666 3.889038 36 H 5.965895 5.261098 2.902423 2.194490 2.670856 37 H 9.649897 7.891509 6.543906 5.680932 6.811707 38 H 11.470465 9.830005 8.162532 7.346191 8.389851 39 H 13.632002 12.102806 10.235049 9.446166 10.378036 40 H 12.468769 11.503339 9.150334 8.430652 8.956753 41 H 10.031582 9.051911 6.722832 5.951951 6.518931 42 H 3.743887 3.333980 1.087955 2.176916 2.831316 43 H 4.104697 2.768083 1.092869 2.153076 3.496324 16 17 18 19 20 16 C 0.000000 17 C 1.387574 0.000000 18 C 2.433671 1.397488 0.000000 19 C 2.785681 2.384828 1.380368 0.000000 20 C 2.398508 2.733323 2.382992 1.367295 0.000000 21 C 3.548487 4.682995 4.984713 4.266946 2.996344 22 C 4.494259 5.664259 6.084926 5.479670 4.291107 23 C 6.438000 7.627457 8.225950 7.783750 6.662827 24 C 6.545616 7.628113 7.995286 7.386969 6.304981 25 C 7.850384 8.843187 9.089717 8.421890 7.417523 26 C 8.971482 9.999806 10.339874 9.741520 8.729522 27 C 10.196862 11.162022 11.410764 10.769317 9.813578 28 C 10.435567 11.299824 11.377639 10.643506 9.768274 29 C 9.495695 10.296494 10.259665 9.454657 8.620331 30 C 8.170324 9.028853 9.060610 8.273049 7.370245 31 C 11.795136 12.611216 12.627492 11.874489 11.051540 32 H 5.017418 5.265577 5.523320 5.421005 5.115244 33 H 4.317580 5.466102 6.372946 6.252732 5.256453 34 H 1.083467 2.129439 3.399285 3.867631 3.399505 35 H 3.399726 2.143750 1.089501 2.175443 3.386747 36 H 3.947092 4.862307 4.853023 3.900147 2.688314 37 H 7.295021 8.489674 9.167039 8.796008 7.691143 38 H 9.015524 10.111963 10.590425 10.079943 9.026023 39 H 11.077861 12.066811 12.376098 11.777179 10.810756 40 H 9.911947 10.615353 10.437945 9.569548 8.825469 41 H 7.505686 8.296602 8.214615 7.353657 6.488772 42 H 4.063206 5.021669 5.108970 4.182831 2.927376 43 H 4.460790 5.698673 6.167451 5.494466 4.181937 21 22 23 24 25 21 C 0.000000 22 C 1.383641 0.000000 23 C 3.796701 2.428545 0.000000 24 C 3.532324 2.226114 1.401924 0.000000 25 C 4.809549 3.607079 2.553888 1.471631 0.000000 26 C 6.029058 4.733763 3.021360 2.509165 1.401777 27 C 7.226909 5.990810 4.406409 3.778544 2.422305 28 C 7.420465 6.334861 5.219914 4.267633 2.796225 29 C 6.474352 5.549947 4.971430 3.758440 2.422630 30 C 5.108216 4.165321 3.795484 2.479390 1.402376 31 C 8.800220 7.748952 6.624636 5.697591 4.226204 32 H 6.612060 7.821794 9.865729 10.025125 11.369221 33 H 4.659066 5.284440 6.623817 7.226914 8.671799 34 H 3.876758 4.599106 6.246665 6.584378 7.953803 35 H 6.016007 7.073227 9.160630 8.896429 9.928055 36 H 1.085070 2.090016 4.463335 3.872150 4.928370 37 H 4.843028 3.491353 1.081531 2.237451 2.942775 38 H 6.213755 4.850423 2.716376 2.747996 2.167407 39 H 8.162759 6.880388 5.060792 4.654960 3.405965 40 H 6.954295 6.190965 5.916838 4.626488 3.406744 41 H 4.476311 3.774751 4.069032 2.668836 2.149251 42 H 2.699581 3.897488 6.106951 5.914988 7.108522 43 H 2.770211 3.488549 5.219578 5.391061 6.704568 26 27 28 29 30 26 C 0.000000 27 C 1.386059 0.000000 28 C 2.411142 1.401706 0.000000 29 C 2.791952 2.429154 1.402245 0.000000 30 C 2.417672 2.791251 2.410622 1.385324 0.000000 31 C 3.717672 2.451163 1.429980 2.453136 3.718144 32 H 12.506590 13.756787 13.976605 12.974856 11.645932 33 H 9.523781 10.875046 11.434055 10.742528 9.373625 34 H 8.959941 10.240941 10.620407 9.793994 8.448555 35 H 11.173750 12.197806 12.110904 10.976677 9.833403 36 H 6.257019 7.328223 7.315953 6.221859 4.922986 37 H 2.889082 4.222971 5.271846 5.309152 4.319079 38 H 1.084639 2.129567 3.386369 3.876464 3.408607 39 H 2.148019 1.084435 2.158423 3.411169 3.875673 40 H 3.876529 3.411091 2.158819 1.084591 2.148007 41 H 3.396646 3.875329 3.396993 2.146451 1.084142 42 H 8.312883 9.462522 9.571991 8.551593 7.265133 43 H 7.714802 8.964574 9.322500 8.511454 7.186615 31 32 33 34 35 31 C 0.000000 32 H 15.336314 0.000000 33 H 12.852526 4.164723 0.000000 34 H 12.007004 5.227967 3.859061 0.000000 35 H 13.316615 6.175837 7.359152 4.266135 0.000000 36 H 8.632955 6.801001 5.439495 4.512276 5.830694 37 H 6.603975 10.704588 7.233419 6.994553 10.085968 38 H 4.578829 12.506921 9.253303 8.874312 11.453429 39 H 2.672994 14.641585 11.592029 11.053691 13.164212 40 H 2.675687 13.317155 11.371732 10.310897 11.096425 41 H 4.596650 10.898606 8.945895 7.898212 8.974365 42 H 10.894760 4.586018 3.833286 4.531007 6.147099 43 H 10.696694 5.132054 2.763783 4.513735 7.250742 36 37 38 39 40 36 H 0.000000 37 H 5.541785 0.000000 38 H 6.614008 2.217520 0.000000 39 H 8.329991 4.665464 2.451829 0.000000 40 H 6.544004 6.334313 4.961005 4.305877 0.000000 41 H 4.112141 4.802418 4.302584 4.959761 2.479378 42 H 2.678938 7.081664 8.486301 10.395734 8.888304 43 H 3.316438 6.049714 7.677434 9.786846 9.042413 41 42 43 41 H 0.000000 42 H 6.525201 0.000000 43 H 6.673744 1.782281 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149778 0.0583449 0.0552110 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4234410664 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-76523.chk" B after Tr= 0.000020 -0.000012 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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2666. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 2078 1768. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1462. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2909 230. Error on total polarization charges = 0.00859 SCF Done: E(RAPF) = -1753.54146661 A.U. after 5 cycles NFock= 5 Conv=0.30D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000399 0.000000020 0.000000094 2 9 -0.000001160 -0.000000409 0.000000567 3 9 -0.000000709 0.000000018 -0.000000245 4 8 -0.000000251 -0.000000006 -0.000000082 5 1 -0.000000214 -0.000000093 0.000000130 6 7 -0.000000977 0.000000151 -0.000000622 7 7 -0.000001002 0.000000112 -0.000000670 8 7 -0.000000691 0.000000102 -0.000000465 9 7 0.000000419 0.000000002 -0.000000022 10 7 0.000001801 0.000000030 0.000000456 11 6 -0.000001145 0.000000233 -0.000000678 12 6 -0.000000749 0.000000193 -0.000000598 13 6 -0.000000499 0.000000175 -0.000000476 14 6 -0.000000318 0.000000040 -0.000000043 15 6 -0.000000635 -0.000000045 0.000000008 16 6 -0.000000774 -0.000000173 0.000000207 17 6 -0.000001104 -0.000000355 0.000000296 18 6 -0.000001182 -0.000000350 0.000000318 19 6 -0.000001042 -0.000000178 0.000000169 20 6 -0.000000892 -0.000000126 -0.000000016 21 6 -0.000000123 -0.000000040 -0.000000152 22 6 0.000000195 0.000000105 0.000000036 23 6 0.000000763 0.000000058 0.000000115 24 6 0.000000648 -0.000000015 0.000000221 25 6 0.000000936 0.000000041 0.000000212 26 6 0.000001279 0.000000044 0.000000221 27 6 0.000001478 0.000000088 0.000000375 28 6 0.000001391 0.000000006 0.000000308 29 6 0.000001047 0.000000020 0.000000281 30 6 0.000000840 -0.000000023 0.000000194 31 6 0.000001625 0.000000016 0.000000381 32 1 -0.000001427 0.000000143 -0.000000722 33 1 -0.000000492 0.000000196 -0.000000483 34 1 -0.000000693 -0.000000215 0.000000264 35 1 -0.000001423 -0.000000415 0.000000460 36 1 -0.000000202 0.000000034 -0.000000135 37 1 0.000000978 0.000000014 0.000000216 38 1 0.000001349 0.000000042 0.000000275 39 1 0.000001742 0.000000050 0.000000384 40 1 0.000000982 -0.000000004 0.000000261 41 1 0.000000583 0.000000010 0.000000141 42 1 -0.000000535 0.000000214 -0.000000598 43 1 -0.000000214 0.000000289 -0.000000584 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001801 RMS 0.000000603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000068 RMS 0.000000019 Search for a local minimum. Step number 29 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 29 DE= -1.96D-11 DEPred=-3.06D-12 R= 6.38D+00 Trust test= 6.38D+00 RLast= 4.15D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00056 0.00313 0.00466 0.00596 0.00999 Eigenvalues --- 0.01210 0.01497 0.01526 0.01709 0.01786 Eigenvalues --- 0.01811 0.01859 0.01868 0.02017 0.02063 Eigenvalues --- 0.02064 0.02116 0.02127 0.02132 0.02168 Eigenvalues --- 0.02170 0.02174 0.02200 0.02206 0.02234 Eigenvalues --- 0.02292 0.02343 0.02391 0.02476 0.02505 Eigenvalues --- 0.02545 0.03848 0.04703 0.04801 0.05528 Eigenvalues --- 0.05867 0.06296 0.06526 0.07122 0.07376 Eigenvalues --- 0.07842 0.08353 0.09390 0.12054 0.12825 Eigenvalues --- 0.15400 0.15684 0.15811 0.15942 0.15973 Eigenvalues --- 0.15986 0.16002 0.16005 0.16017 0.16156 Eigenvalues --- 0.16226 0.16517 0.18776 0.20621 0.22044 Eigenvalues --- 0.22642 0.22963 0.23265 0.23651 0.23780 Eigenvalues --- 0.23904 0.24222 0.24312 0.24729 0.24947 Eigenvalues --- 0.25090 0.25127 0.25360 0.25832 0.26189 Eigenvalues --- 0.27274 0.28133 0.32056 0.32886 0.34231 Eigenvalues --- 0.34378 0.34667 0.34954 0.35186 0.35313 Eigenvalues --- 0.35359 0.35379 0.35450 0.35531 0.35686 Eigenvalues --- 0.35795 0.35906 0.36226 0.36656 0.39593 Eigenvalues --- 0.40087 0.40839 0.41071 0.41804 0.42367 Eigenvalues --- 0.43103 0.43632 0.44527 0.45326 0.45545 Eigenvalues --- 0.46440 0.46472 0.46664 0.46824 0.48664 Eigenvalues --- 0.49240 0.51343 0.51496 0.51814 0.52131 Eigenvalues --- 0.53911 0.54063 0.54380 0.55640 0.56658 Eigenvalues --- 0.59877 0.65653 1.26389 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-4.26031105D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.57975560D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003386 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35171 0.00000 0.00000 0.00000 0.00000 3.35171 R2 3.19143 -0.00000 0.00000 -0.00000 -0.00000 3.19143 R3 2.54395 -0.00000 0.00000 0.00000 0.00000 2.54395 R4 2.58843 0.00000 0.00000 0.00000 0.00000 2.58843 R5 1.82716 -0.00000 0.00000 0.00000 0.00000 1.82716 R6 2.66266 0.00000 0.00000 0.00000 0.00000 2.66266 R7 2.56906 0.00000 0.00000 0.00000 0.00000 2.56906 R8 2.49480 0.00000 0.00000 0.00000 0.00000 2.49480 R9 2.55549 0.00000 0.00000 0.00000 0.00000 2.55550 R10 2.49586 -0.00000 0.00000 -0.00000 -0.00000 2.49586 R11 2.54658 -0.00000 0.00000 0.00000 0.00000 2.54658 R12 2.72388 0.00000 0.00000 0.00000 0.00000 2.72388 R13 2.53409 -0.00000 0.00000 0.00000 0.00000 2.53409 R14 2.53330 0.00000 0.00000 -0.00000 -0.00000 2.53330 R15 2.19714 0.00000 0.00000 0.00000 0.00000 2.19714 R16 2.04410 0.00000 0.00000 0.00000 0.00000 2.04410 R17 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92773 -0.00000 0.00000 0.00000 0.00000 2.92773 R19 2.05594 0.00000 0.00000 0.00000 0.00000 2.05594 R20 2.06522 0.00000 0.00000 -0.00000 -0.00000 2.06522 R21 2.96134 0.00000 0.00000 0.00000 0.00000 2.96134 R22 2.79193 -0.00000 0.00000 -0.00000 -0.00000 2.79193 R23 2.64311 0.00000 0.00000 -0.00000 -0.00000 2.64311 R24 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R25 2.62214 0.00000 0.00000 0.00000 0.00000 2.62214 R26 2.04746 0.00000 0.00000 -0.00000 -0.00000 2.04746 R27 2.64087 0.00000 0.00000 -0.00000 -0.00000 2.64087 R28 2.60852 0.00000 0.00000 0.00000 0.00000 2.60852 R29 2.05886 0.00000 0.00000 0.00000 0.00000 2.05886 R30 2.58381 -0.00000 0.00000 -0.00000 -0.00000 2.58381 R31 2.61470 0.00000 0.00000 -0.00000 -0.00000 2.61470 R32 2.05049 -0.00000 0.00000 -0.00000 -0.00000 2.05049 R33 2.64925 -0.00000 0.00000 -0.00000 -0.00000 2.64925 R34 2.04380 0.00000 0.00000 0.00000 0.00000 2.04380 R35 2.78098 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1.95879 0.00000 0.00000 -0.00000 -0.00000 1.95879 A9 2.01111 -0.00000 0.00000 -0.00000 -0.00000 2.01111 A10 2.15108 0.00000 0.00000 0.00000 0.00000 2.15109 A11 2.12097 0.00000 0.00000 0.00000 0.00000 2.12097 A12 1.92573 0.00000 0.00000 0.00000 0.00000 1.92573 A13 2.21571 0.00000 0.00000 0.00000 0.00000 2.21571 A14 2.14175 -0.00000 0.00000 -0.00000 -0.00000 2.14175 A15 1.96064 0.00000 0.00000 0.00000 0.00000 1.96064 A16 1.87780 -0.00000 0.00000 -0.00000 -0.00000 1.87780 A17 1.90825 -0.00000 0.00000 -0.00000 -0.00000 1.90825 A18 1.92050 0.00000 0.00000 -0.00000 -0.00000 1.92050 A19 1.88329 -0.00000 0.00000 0.00000 0.00000 1.88329 A20 1.91325 -0.00000 0.00000 -0.00000 -0.00000 1.91325 A21 1.83657 -0.00000 0.00000 -0.00000 -0.00000 1.83657 A22 1.95189 0.00000 0.00000 -0.00000 -0.00000 1.95189 A23 1.95713 0.00000 0.00000 -0.00000 -0.00000 1.95713 A24 1.93242 -0.00000 0.00000 -0.00000 -0.00000 1.93242 A25 1.93987 0.00000 0.00000 -0.00000 -0.00000 1.93987 A26 1.84811 -0.00000 0.00000 0.00000 0.00000 1.84811 A27 2.09260 0.00000 0.00000 -0.00000 -0.00000 2.09260 A28 2.12556 -0.00000 0.00000 0.00000 0.00000 2.12556 A29 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 A30 2.07796 0.00000 0.00000 0.00000 0.00000 2.07796 A31 2.13509 -0.00000 0.00000 -0.00000 -0.00000 2.13509 A32 2.06842 -0.00000 0.00000 0.00000 0.00000 2.06842 A33 2.06561 0.00000 0.00000 0.00000 0.00000 2.06561 A34 2.09008 0.00000 0.00000 0.00000 0.00000 2.09008 A35 2.12604 -0.00000 0.00000 -0.00000 -0.00000 2.12604 A36 2.06471 0.00000 0.00000 0.00000 0.00000 2.06471 A37 2.06921 -0.00000 0.00000 -0.00000 -0.00000 2.06921 A38 2.14753 0.00000 0.00000 0.00000 0.00000 2.14753 A39 2.09941 -0.00000 0.00000 0.00000 0.00000 2.09941 A40 2.05638 -0.00000 0.00000 -0.00000 -0.00000 2.05638 A41 2.09590 0.00000 0.00000 -0.00000 -0.00000 2.09590 A42 2.13015 0.00000 0.00000 0.00000 0.00000 2.13015 A43 2.23128 0.00000 0.00000 -0.00000 -0.00000 2.23128 A44 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 A45 2.00983 -0.00000 0.00000 0.00000 0.00000 2.00983 A46 1.96597 -0.00000 0.00000 -0.00000 -0.00000 1.96597 A47 2.19053 -0.00000 0.00000 -0.00000 -0.00000 2.19053 A48 2.12545 0.00000 0.00000 0.00000 0.00000 2.12545 A49 1.94827 0.00000 0.00000 -0.00000 -0.00000 1.94827 A50 2.09913 -0.00000 0.00000 0.00000 0.00000 2.09913 A51 2.23575 0.00000 0.00000 -0.00000 -0.00000 2.23575 A52 1.99761 -0.00000 0.00000 0.00000 0.00000 1.99761 A53 2.09658 0.00000 0.00000 0.00000 0.00000 2.09658 A54 2.18894 0.00000 0.00000 -0.00000 -0.00000 2.18894 A55 2.12328 -0.00000 0.00000 -0.00000 -0.00000 2.12328 A56 2.08081 0.00000 0.00000 0.00000 0.00000 2.08081 A57 2.07910 -0.00000 0.00000 0.00000 0.00000 2.07910 A58 2.10587 -0.00000 0.00000 -0.00000 -0.00000 2.10587 A59 2.10805 0.00000 0.00000 -0.00000 -0.00000 2.10805 A60 2.06926 0.00000 0.00000 0.00000 0.00000 2.06926 A61 2.08989 -0.00000 0.00000 -0.00000 -0.00000 2.08989 A62 2.09968 0.00000 0.00000 0.00000 0.00000 2.09968 A63 2.09362 -0.00000 0.00000 -0.00000 -0.00000 2.09362 A64 2.09562 0.00000 0.00000 0.00000 0.00000 2.09562 A65 2.09272 -0.00000 0.00000 -0.00000 -0.00000 2.09272 A66 2.09484 0.00000 0.00000 -0.00000 -0.00000 2.09484 A67 2.08939 -0.00000 0.00000 -0.00000 -0.00000 2.08939 A68 2.09326 -0.00000 0.00000 0.00000 0.00000 2.09326 A69 2.10054 0.00000 0.00000 0.00000 0.00000 2.10054 A70 2.10651 0.00000 0.00000 -0.00000 -0.00000 2.10651 A71 2.07810 -0.00000 0.00000 0.00000 0.00000 2.07810 A72 2.09858 -0.00000 0.00000 0.00000 0.00000 2.09858 A73 3.14116 0.00000 0.00000 0.00000 0.00000 3.14117 A74 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00601 -0.00000 0.00000 -0.00000 -0.00000 -0.00601 D2 3.08279 -0.00000 0.00000 -0.00000 -0.00000 3.08279 D3 0.00033 0.00000 0.00000 -0.00000 -0.00000 0.00033 D4 3.13428 0.00000 0.00000 -0.00000 -0.00000 3.13427 D5 -2.88654 0.00000 0.00000 -0.00000 -0.00000 -2.88654 D6 -0.78743 -0.00000 0.00000 -0.00000 -0.00000 -0.78743 D7 1.28560 -0.00000 0.00000 -0.00000 -0.00000 1.28559 D8 0.00247 -0.00000 0.00000 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0.10692 0.00000 0.00000 0.00001 0.00001 0.10693 D46 -3.02585 0.00000 0.00000 0.00000 0.00000 -3.02585 D47 -1.94341 0.00000 0.00000 0.00001 0.00001 -1.94340 D48 1.20700 0.00000 0.00000 0.00000 0.00000 1.20700 D49 2.24017 0.00000 0.00000 0.00001 0.00001 2.24017 D50 -0.89261 0.00000 0.00000 0.00000 0.00000 -0.89260 D51 -3.10891 0.00000 0.00000 0.00000 0.00000 -3.10891 D52 -0.03118 0.00000 0.00000 0.00000 0.00000 -0.03118 D53 -0.02270 0.00000 0.00000 0.00000 0.00000 -0.02270 D54 3.05504 0.00000 0.00000 0.00000 0.00000 3.05504 D55 0.05869 0.00000 0.00000 -0.00000 -0.00000 0.05869 D56 -3.12455 -0.00000 0.00000 -0.00000 -0.00000 -3.12455 D57 -3.02642 0.00000 0.00000 -0.00000 -0.00000 -3.02642 D58 0.07352 -0.00000 0.00000 -0.00000 -0.00000 0.07352 D59 3.14095 0.00000 0.00000 0.00000 0.00000 3.14095 D60 -0.05873 -0.00000 0.00000 0.00000 0.00000 -0.05873 D61 0.06076 -0.00000 0.00000 -0.00000 -0.00000 0.06076 D62 -3.13892 -0.00000 0.00000 0.00000 0.00000 -3.13892 D63 -3.11008 -0.00000 0.00000 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D82 -3.06880 0.00000 0.00000 0.00005 0.00005 -3.06874 D83 -3.13895 -0.00000 0.00000 0.00000 0.00000 -3.13895 D84 0.00805 0.00000 0.00000 0.00000 0.00000 0.00805 D85 0.00263 -0.00000 0.00000 0.00000 0.00000 0.00263 D86 -3.13355 0.00000 0.00000 0.00001 0.00001 -3.13355 D87 3.13923 -0.00000 0.00000 -0.00000 -0.00000 3.13923 D88 -0.00122 0.00000 0.00000 -0.00000 -0.00000 -0.00122 D89 -0.00236 -0.00000 0.00000 -0.00000 -0.00000 -0.00236 D90 3.14038 0.00000 0.00000 -0.00000 -0.00000 3.14038 D91 -0.00097 0.00000 0.00000 -0.00000 -0.00000 -0.00097 D92 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D93 3.13533 -0.00000 0.00000 -0.00000 -0.00000 3.13533 D94 -0.00445 -0.00000 0.00000 -0.00000 -0.00000 -0.00445 D95 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D96 3.14129 -0.00000 0.00000 0.00000 0.00000 3.14129 D97 3.13878 -0.00000 0.00000 -0.00000 -0.00000 3.13878 D98 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00211 D99 0.00127 -0.00000 0.00000 0.00000 0.00000 0.00127 D100 -3.14101 -0.00000 0.00000 0.00000 0.00000 -3.14101 D101 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D102 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D103 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D104 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D105 -3.14048 0.00000 0.00000 0.00000 0.00000 -3.14048 D106 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000208 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-3.708269D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189119 5.348776 7.722799 2 9 0 -0.345427 7.423386 1.452398 3 9 0 2.948272 10.165693 4.809974 4 8 0 2.718529 5.927429 5.037917 5 1 0 1.770796 5.741470 4.992155 6 7 0 5.181584 6.079618 1.631571 7 7 0 4.919066 8.144123 2.521561 8 7 0 4.750291 7.192598 3.467530 9 7 0 1.878811 7.720683 8.749003 10 7 0 -0.095692 9.158458 15.950906 11 6 0 5.175234 7.425966 1.443131 12 6 0 4.906187 5.971956 2.918224 13 6 0 4.411836 7.545787 4.823399 14 6 0 2.910777 7.320000 5.133459 15 6 0 2.010851 8.103657 4.117713 16 6 0 1.194630 7.402377 3.224252 17 6 0 0.434511 8.112703 2.306092 18 6 0 0.409014 9.509913 2.294816 19 6 0 1.248561 10.186712 3.156512 20 6 0 2.045483 9.496296 4.026992 21 6 0 2.558662 7.840121 6.470722 22 6 0 2.200614 7.117796 7.595227 23 6 0 1.755477 5.497124 9.348256 24 6 0 1.636423 6.840598 9.730743 25 6 0 1.267196 7.315451 11.073830 26 6 0 1.078121 6.427462 12.141868 27 6 0 0.727461 6.897145 13.397892 28 6 0 0.560999 8.273574 13.604079 29 6 0 0.749983 9.170864 12.543208 30 6 0 1.100033 8.690659 11.291811 31 6 0 0.198902 8.761897 14.898401 32 1 0 5.370850 7.891866 0.486719 33 1 0 4.811334 5.058989 3.487831 34 1 0 1.176815 6.319838 3.183093 35 1 0 -0.311554 10.012487 1.650445 36 1 0 2.570861 8.917495 6.599151 37 1 0 1.598814 4.614577 9.953463 38 1 0 1.207672 5.359290 12.005249 39 1 0 0.583395 6.205100 14.220278 40 1 0 0.621134 10.235499 12.705340 41 1 0 1.247608 9.376692 10.465407 42 1 0 4.667944 8.593797 4.963858 43 1 0 4.993826 6.930074 5.513724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.074310 0.000000 3 F 5.680101 5.444449 0.000000 4 O 2.797089 4.947895 4.250603 0.000000 5 H 2.790272 4.453888 4.581854 0.966889 0.000000 6 N 6.825836 5.690841 5.637902 4.206304 4.800140 7 N 6.505340 5.420098 3.634227 4.011002 4.667781 8 N 5.297792 5.484557 3.726757 2.862660 3.647964 9 N 2.602946 7.633877 4.757917 4.206311 4.247688 10 N 9.350710 14.604095 11.593127 11.724023 11.629866 11 C 7.257122 5.520669 4.878637 4.604725 5.198393 12 C 5.554705 5.642229 4.999957 3.046461 3.766297 13 C 4.263079 5.831825 3.001017 2.352103 3.202988 14 C 3.333346 4.915666 2.864266 1.409021 1.952250 15 C 4.540681 3.621978 2.368539 2.466485 2.530257 16 C 5.044127 2.347698 3.636715 2.790541 2.493203 17 C 6.329191 1.346201 4.099170 4.177922 3.824047 18 C 7.067308 2.373278 3.633718 5.068792 4.830243 19 C 6.718724 3.616736 2.371370 4.882825 4.837612 20 C 5.557116 4.079454 1.369738 3.769850 3.886606 21 C 2.812660 5.813001 2.884123 2.395178 2.685373 22 C 1.773651 6.656580 4.195987 2.867934 2.975735 23 C 1.688834 8.394573 6.619237 4.437528 4.362975 24 C 2.561805 8.532197 6.082037 4.901781 4.866246 25 C 3.993390 9.756237 7.084193 6.361228 6.302206 26 C 4.682527 10.829734 8.439698 7.308016 7.215870 27 C 6.061400 12.005118 9.453452 8.648347 8.548716 28 C 6.767176 12.215064 9.306743 9.139938 9.057615 29 C 6.317896 11.280943 8.100930 8.409782 8.355908 30 C 5.009206 10.025438 6.899705 7.026106 6.988083 31 C 8.191436 13.523421 10.550167 10.564652 10.475091 32 H 8.303708 5.816170 5.452496 5.622030 6.154961 33 H 4.989483 6.027068 5.594416 2.745321 3.460296 34 H 4.751489 2.555454 4.536012 2.443611 1.989982 35 H 8.054629 2.596886 4.542308 6.110979 5.809027 36 H 3.760860 6.101325 2.213954 3.376352 3.648242 37 H 2.421440 9.161746 7.687093 5.209601 5.090583 38 H 4.393487 10.864404 8.826278 7.151866 7.046038 39 H 6.747509 12.859460 10.480113 9.431419 9.315746 40 H 7.152926 11.639198 8.231479 9.041455 9.000624 41 H 4.963109 9.358820 5.958079 6.596869 6.591286 42 H 4.928133 6.231702 2.334911 3.303820 4.065715 43 H 3.904728 6.726467 3.892144 2.531535 3.474585 6 7 8 9 10 6 N 0.000000 7 N 2.263444 0.000000 8 N 2.189859 1.352310 0.000000 9 N 8.016186 6.942873 6.034752 0.000000 10 N 15.568309 14.370942 13.534505 7.604818 0.000000 11 C 1.359486 1.320751 2.081640 8.020538 15.532537 12 C 1.320194 2.208125 1.347593 6.798605 14.318637 13 C 3.595822 2.431820 1.441415 4.675165 12.113625 14 C 4.354117 3.396236 2.485028 3.781224 11.376991 15 C 4.509011 3.317688 2.959272 4.648973 12.065429 16 C 4.492452 3.862044 3.570142 5.576047 12.911873 17 C 5.207986 4.489839 4.563057 6.614438 13.695096 18 C 5.914748 4.717772 5.058843 6.856980 13.669932 19 C 5.887472 4.248286 4.617744 6.144467 12.905845 20 C 5.219852 3.514566 3.596666 5.047570 12.119343 21 C 5.778968 4.610835 3.773816 2.380552 9.932647 22 C 6.747532 5.846829 4.852250 1.340981 8.902511 23 C 8.463139 7.976130 6.813698 2.306193 7.773492 24 C 8.873773 8.027904 7.003422 1.340566 6.860256 25 C 10.295920 9.336175 8.366770 2.437849 5.388878 26 C 11.288302 10.500005 9.450630 3.718206 4.831660 27 C 12.607691 11.722589 10.718328 4.859629 3.508417 28 C 13.019378 11.909312 11.021266 5.061036 2.592654 29 C 12.176153 10.902699 10.113552 4.215835 3.511086 30 C 10.807259 9.581284 8.762873 2.830764 4.832779 31 C 14.423263 13.260760 12.403332 6.459204 1.162675 32 H 2.151918 2.099601 3.123988 8.971565 16.450788 33 H 2.150458 3.234708 2.134578 6.585153 14.007597 34 H 4.301523 4.215458 3.689491 5.782259 13.141312 35 H 6.755914 5.622190 6.072548 7.774290 14.327565 36 H 6.288582 4.768533 4.187151 2.556004 9.727481 37 H 9.178043 8.872144 7.658024 3.343204 7.712815 38 H 11.132117 10.557939 9.423577 4.077958 5.630332 39 H 13.402784 12.626078 11.574099 5.823225 3.489778 40 H 12.676648 11.249685 10.566282 4.853725 3.493931 41 H 10.216826 8.837620 8.124613 2.467150 5.651794 42 H 4.205836 2.496013 2.051618 4.782146 11.988590 43 H 3.978648 3.229944 2.077291 4.560199 11.823860 11 12 13 14 15 11 C 0.000000 12 C 2.088643 0.000000 13 C 3.467470 2.520123 0.000000 14 C 4.330994 3.272025 1.549288 0.000000 15 C 4.198329 3.790236 2.563969 1.567075 0.000000 16 C 4.360980 3.989412 3.595588 2.568467 1.398672 17 C 4.867316 4.995337 4.741028 3.841130 2.401438 18 C 5.271153 5.755896 5.125828 4.371778 2.804710 19 C 5.096680 5.585622 4.445144 3.858668 2.417460 20 C 4.556089 4.672682 3.168339 2.590226 1.396021 21 C 5.682838 4.649855 2.496910 1.477425 2.430267 22 C 6.840439 5.523352 3.571513 2.570120 3.619534 23 C 8.826446 7.176192 5.632724 4.735198 5.849598 24 C 9.030523 7.606333 5.681746 4.794666 5.765554 25 C 10.394005 9.031120 7.000693 6.163553 7.040018 26 C 11.499840 9.996858 8.119378 7.298839 8.250253 27 C 12.766309 11.319945 9.355067 8.558419 9.445871 28 C 13.034502 11.762890 9.615558 8.842068 9.598025 29 C 12.076391 10.961174 8.697441 7.937197 8.585900 30 C 10.733276 9.591408 7.356570 6.563749 7.255470 31 C 14.408083 13.170684 10.987874 10.236572 10.951696 32 H 1.081690 3.132760 4.454916 5.288779 4.951623 33 H 3.148936 1.080258 2.850878 3.381180 4.184430 34 H 4.498704 3.754915 3.828696 2.794794 2.179711 35 H 6.069424 6.719968 6.201827 5.455666 3.889038 36 H 5.965899 5.261099 2.902423 2.194490 2.670856 37 H 9.649893 7.891500 6.543901 5.680932 6.811712 38 H 11.470441 9.829974 8.162499 7.346185 8.389866 39 H 13.631984 12.102781 10.235025 9.446163 10.378052 40 H 12.468786 11.503351 9.150352 8.430657 8.956751 41 H 10.031602 9.051928 6.722857 5.951956 6.518924 42 H 3.743887 3.333980 1.087955 2.176916 2.831314 43 H 4.104697 2.768084 1.092869 2.153076 3.496324 16 17 18 19 20 16 C 0.000000 17 C 1.387574 0.000000 18 C 2.433671 1.397488 0.000000 19 C 2.785681 2.384828 1.380369 0.000000 20 C 2.398508 2.733324 2.382992 1.367295 0.000000 21 C 3.548489 4.682997 4.984715 4.266948 2.996345 22 C 4.494264 5.664266 6.084933 5.479675 4.291110 23 C 6.438009 7.627469 8.225962 7.783758 6.662831 24 C 6.545625 7.628125 7.995298 7.386978 6.304985 25 C 7.850395 8.843201 9.089732 8.421901 7.417529 26 C 8.971506 9.999839 10.339906 9.741542 8.729533 27 C 10.196885 11.162054 11.410796 10.769339 9.813589 28 C 10.435578 11.299841 11.377657 10.643519 9.768282 29 C 9.495694 10.296493 10.259666 9.454659 8.620334 30 C 8.170321 9.028849 9.060608 8.273049 7.370246 31 C 11.795148 12.611233 12.627510 11.874503 11.051548 32 H 5.017419 5.265579 5.523324 5.421012 5.115251 33 H 4.317579 5.466101 6.372946 6.252732 5.256455 34 H 1.083467 2.129440 3.399285 3.867631 3.399505 35 H 3.399726 2.143750 1.089501 2.175443 3.386747 36 H 3.947092 4.862308 4.853024 3.900147 2.688314 37 H 7.295031 8.489686 9.167050 8.796016 7.691147 38 H 9.015558 10.112008 10.590469 10.079971 9.026036 39 H 11.077892 12.066854 12.376140 11.777207 10.810770 40 H 9.911938 10.615340 10.437934 9.569543 8.825469 41 H 7.505669 8.296579 8.214593 7.353644 6.488767 42 H 4.063203 5.021666 5.108967 4.182828 2.927375 43 H 4.460790 5.698673 6.167450 5.494465 4.181936 21 22 23 24 25 21 C 0.000000 22 C 1.383641 0.000000 23 C 3.796701 2.428545 0.000000 24 C 3.532324 2.226114 1.401924 0.000000 25 C 4.809549 3.607079 2.553887 1.471630 0.000000 26 C 6.029055 4.733762 3.021359 2.509164 1.401777 27 C 7.226907 5.990809 4.406408 3.778544 2.422305 28 C 7.420466 6.334861 5.219912 4.267633 2.796225 29 C 6.474355 5.549949 4.971428 3.758440 2.422630 30 C 5.108220 4.165323 3.795482 2.479390 1.402376 31 C 8.800222 7.748953 6.624634 5.697591 4.226204 32 H 6.612063 7.821794 9.865726 10.025124 11.369220 33 H 4.659063 5.284434 6.623806 7.226904 8.671789 34 H 3.876759 4.599111 6.246674 6.584387 7.953813 35 H 6.016011 7.073235 9.160644 8.896444 9.928073 36 H 1.085070 2.090016 4.463335 3.872150 4.928371 37 H 4.843028 3.491353 1.081531 2.237451 2.942773 38 H 6.213749 4.850420 2.716377 2.747995 2.167406 39 H 8.162756 6.880386 5.060791 4.654960 3.405965 40 H 6.954301 6.190968 5.916835 4.626488 3.406743 41 H 4.476318 3.774754 4.069030 2.668836 2.149251 42 H 2.699582 3.897487 6.106946 5.914984 7.108518 43 H 2.770209 3.488543 5.219568 5.391050 6.704556 26 27 28 29 30 26 C 0.000000 27 C 1.386059 0.000000 28 C 2.411142 1.401706 0.000000 29 C 2.791952 2.429154 1.402245 0.000000 30 C 2.417672 2.791251 2.410622 1.385324 0.000000 31 C 3.717672 2.451163 1.429980 2.453136 3.718144 32 H 12.506579 13.756778 13.976606 12.974867 11.645942 33 H 9.523758 10.875024 11.434045 10.742529 9.373628 34 H 8.959965 10.240963 10.620417 9.793992 8.448550 35 H 11.173789 12.197845 12.110926 10.976678 9.833400 36 H 6.257016 7.328221 7.315955 6.221865 4.922992 37 H 2.889082 4.222969 5.271842 5.309147 4.319075 38 H 1.084639 2.129568 3.386369 3.876464 3.408607 39 H 2.148019 1.084435 2.158423 3.411169 3.875673 40 H 3.876529 3.411091 2.158819 1.084591 2.148007 41 H 3.396646 3.875329 3.396993 2.146451 1.084142 42 H 8.312862 9.462504 9.571989 8.551607 7.265148 43 H 7.714770 8.964546 9.322489 8.511462 7.186625 31 32 33 34 35 31 C 0.000000 32 H 15.336316 0.000000 33 H 12.852516 4.164724 0.000000 34 H 12.007014 5.227966 3.859058 0.000000 35 H 13.316639 6.175840 7.359151 4.266135 0.000000 36 H 8.632957 6.801006 5.439494 4.512276 5.830696 37 H 6.603971 10.704584 7.233408 6.994562 10.085982 38 H 4.578830 12.506899 9.253268 8.874347 11.453482 39 H 2.672994 14.641570 11.592000 11.053722 13.164264 40 H 2.675687 13.317174 11.371741 10.310886 11.096411 41 H 4.596650 10.898626 8.945908 7.898194 8.974340 42 H 10.894758 4.586018 3.833286 4.531004 6.147096 43 H 10.696684 5.132053 2.763784 4.513735 7.250741 36 37 38 39 40 36 H 0.000000 37 H 5.541785 0.000000 38 H 6.614001 2.217524 0.000000 39 H 8.329987 4.665464 2.451830 0.000000 40 H 6.544014 6.334307 4.961005 4.305877 0.000000 41 H 4.112153 4.802413 4.302584 4.959761 2.479378 42 H 2.678940 7.081661 8.486266 10.395708 8.888329 43 H 3.316437 6.049704 7.677384 9.786807 9.042434 41 42 43 41 H 0.000000 42 H 6.525234 0.000000 43 H 6.673774 1.782281 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149779 0.0583448 0.0552109 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4231495894 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-76523.chk" B after Tr= -0.000047 0.000027 -0.000015 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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2920. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1795 244. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2920. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 2450 2017. Error on total polarization charges = 0.00859 SCF Done: E(RAPF) = -1753.54146661 A.U. after 3 cycles NFock= 3 Conv=0.65D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000436 0.000000001 0.000000025 2 9 -0.000001120 -0.000000383 0.000000595 3 9 -0.000000614 0.000000118 -0.000000129 4 8 -0.000000221 0.000000029 -0.000000042 5 1 -0.000000262 -0.000000117 0.000000131 6 7 -0.000000932 0.000000128 -0.000000752 7 7 -0.000001024 0.000000032 -0.000000467 8 7 -0.000000704 0.000000255 -0.000000640 9 7 0.000000412 0.000000094 -0.000000084 10 7 0.000001815 0.000000020 0.000000427 11 6 -0.000001201 0.000000197 -0.000000622 12 6 -0.000000771 0.000000303 -0.000000430 13 6 -0.000000448 0.000000103 -0.000000600 14 6 -0.000000255 0.000000143 -0.000000217 15 6 -0.000000720 -0.000000312 0.000000017 16 6 -0.000000759 -0.000000130 0.000000224 17 6 -0.000001022 -0.000000225 0.000000385 18 6 -0.000001152 -0.000000257 0.000000434 19 6 -0.000001235 -0.000000417 -0.000000033 20 6 -0.000000939 -0.000000081 -0.000000173 21 6 -0.000000120 0.000000004 -0.000000197 22 6 0.000000131 0.000000032 0.000000173 23 6 0.000000757 -0.000000024 0.000000118 24 6 0.000000716 -0.000000010 0.000000159 25 6 0.000000923 0.000000068 0.000000204 26 6 0.000001226 -0.000000010 0.000000371 27 6 0.000001441 0.000000175 0.000000378 28 6 0.000001380 0.000000003 0.000000388 29 6 0.000001062 -0.000000045 0.000000369 30 6 0.000000850 0.000000092 0.000000200 31 6 0.000001643 -0.000000020 0.000000272 32 1 -0.000001429 0.000000143 -0.000000720 33 1 -0.000000485 0.000000131 -0.000000491 34 1 -0.000000687 -0.000000194 0.000000259 35 1 -0.000001363 -0.000000445 0.000000513 36 1 -0.000000206 0.000000063 -0.000000110 37 1 0.000000959 -0.000000010 0.000000235 38 1 0.000001328 0.000000018 0.000000253 39 1 0.000001727 0.000000050 0.000000345 40 1 0.000001011 0.000000001 0.000000248 41 1 0.000000614 0.000000006 0.000000136 42 1 -0.000000550 0.000000190 -0.000000577 43 1 -0.000000209 0.000000279 -0.000000574 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001815 RMS 0.000000606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000255 RMS 0.000000051 Search for a local minimum. Step number 30 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 30 DE= -2.36D-11 DEPred=-3.71D-12 R= 6.38D+00 Trust test= 6.38D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00047 0.00332 0.00468 0.00615 0.00996 Eigenvalues --- 0.01201 0.01503 0.01529 0.01710 0.01785 Eigenvalues --- 0.01797 0.01823 0.01904 0.02019 0.02063 Eigenvalues --- 0.02064 0.02127 0.02129 0.02137 0.02167 Eigenvalues --- 0.02169 0.02174 0.02200 0.02207 0.02243 Eigenvalues --- 0.02302 0.02345 0.02400 0.02475 0.02507 Eigenvalues --- 0.02541 0.03839 0.04716 0.04801 0.05525 Eigenvalues --- 0.05876 0.06253 0.06533 0.07294 0.07366 Eigenvalues --- 0.07856 0.08355 0.09404 0.12061 0.12815 Eigenvalues --- 0.15446 0.15696 0.15830 0.15944 0.15959 Eigenvalues --- 0.15988 0.16003 0.16005 0.16018 0.16148 Eigenvalues --- 0.16215 0.16522 0.18821 0.20703 0.22042 Eigenvalues --- 0.22645 0.22958 0.23269 0.23629 0.23775 Eigenvalues --- 0.23928 0.24244 0.24341 0.24744 0.24941 Eigenvalues --- 0.25091 0.25136 0.25364 0.25827 0.26158 Eigenvalues --- 0.27296 0.28152 0.32119 0.32901 0.34219 Eigenvalues --- 0.34387 0.34665 0.34957 0.35185 0.35309 Eigenvalues --- 0.35358 0.35380 0.35453 0.35531 0.35672 Eigenvalues --- 0.35803 0.35906 0.36252 0.36674 0.39575 Eigenvalues --- 0.40064 0.40574 0.41077 0.41792 0.42369 Eigenvalues --- 0.43104 0.43576 0.44563 0.45380 0.45564 Eigenvalues --- 0.46422 0.46483 0.46701 0.46827 0.48675 Eigenvalues --- 0.49243 0.51261 0.51422 0.51923 0.52160 Eigenvalues --- 0.53714 0.54111 0.54469 0.55519 0.56668 Eigenvalues --- 0.59893 0.65757 1.26361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-3.73003045D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.19562 0.80438 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002723 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35171 0.00000 -0.00000 0.00000 -0.00000 3.35171 R2 3.19143 0.00000 0.00000 -0.00000 0.00000 3.19143 R3 2.54395 -0.00000 -0.00000 -0.00000 -0.00000 2.54395 R4 2.58843 0.00000 -0.00000 0.00000 -0.00000 2.58843 R5 1.82716 0.00000 -0.00000 -0.00000 -0.00000 1.82716 R6 2.66266 -0.00000 -0.00000 0.00000 0.00000 2.66266 R7 2.56906 0.00000 -0.00000 0.00000 -0.00000 2.56906 R8 2.49480 0.00000 -0.00000 0.00000 0.00000 2.49480 R9 2.55550 -0.00000 -0.00000 0.00000 -0.00000 2.55550 R10 2.49586 -0.00000 0.00000 -0.00000 -0.00000 2.49586 R11 2.54658 -0.00000 -0.00000 -0.00000 -0.00000 2.54658 R12 2.72388 -0.00000 -0.00000 0.00000 -0.00000 2.72388 R13 2.53409 -0.00000 -0.00000 -0.00000 -0.00000 2.53409 R14 2.53330 0.00000 0.00000 0.00000 0.00000 2.53330 R15 2.19714 -0.00000 -0.00000 0.00000 0.00000 2.19714 R16 2.04410 0.00000 -0.00000 0.00000 0.00000 2.04410 R17 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92773 -0.00000 -0.00000 -0.00000 -0.00000 2.92773 R19 2.05594 -0.00000 -0.00000 -0.00000 -0.00000 2.05594 R20 2.06522 0.00000 0.00000 -0.00000 0.00000 2.06522 R21 2.96134 -0.00000 -0.00000 0.00000 0.00000 2.96134 R22 2.79193 0.00000 0.00000 -0.00000 -0.00000 2.79193 R23 2.64311 -0.00000 0.00000 -0.00000 0.00000 2.64311 R24 2.63810 0.00000 0.00000 -0.00000 0.00000 2.63810 R25 2.62214 -0.00000 -0.00000 -0.00000 -0.00000 2.62214 R26 2.04746 -0.00000 0.00000 -0.00000 0.00000 2.04746 R27 2.64087 -0.00000 0.00000 -0.00000 0.00000 2.64087 R28 2.60852 -0.00000 -0.00000 -0.00000 -0.00000 2.60852 R29 2.05886 -0.00000 -0.00000 0.00000 -0.00000 2.05886 R30 2.58381 -0.00000 0.00000 -0.00000 -0.00000 2.58381 R31 2.61470 0.00000 0.00000 0.00000 0.00000 2.61470 R32 2.05049 0.00000 0.00000 0.00000 0.00000 2.05049 R33 2.64925 0.00000 0.00000 0.00000 0.00000 2.64925 R34 2.04380 0.00000 -0.00000 0.00000 0.00000 2.04380 R35 2.78098 0.00000 0.00000 0.00000 0.00000 2.78098 R36 2.64897 0.00000 0.00000 0.00000 0.00000 2.64897 R37 2.65011 0.00000 0.00000 0.00000 0.00000 2.65011 R38 2.61927 0.00000 -0.00000 0.00000 -0.00000 2.61927 R39 2.04967 0.00000 -0.00000 0.00000 -0.00000 2.04967 R40 2.64884 -0.00000 0.00000 -0.00000 -0.00000 2.64884 R41 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 R42 2.64986 -0.00000 -0.00000 -0.00000 -0.00000 2.64986 R43 2.70227 -0.00000 -0.00000 -0.00000 -0.00000 2.70227 R44 2.61788 0.00000 -0.00000 0.00000 -0.00000 2.61788 R45 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R46 2.04873 0.00000 -0.00000 0.00000 -0.00000 2.04873 A1 1.55408 0.00000 -0.00000 0.00000 0.00000 1.55408 A2 1.90395 0.00000 -0.00000 0.00000 0.00000 1.90395 A3 1.78736 -0.00000 -0.00000 -0.00000 -0.00000 1.78736 A4 1.78522 0.00000 -0.00000 0.00000 -0.00000 1.78522 A5 1.91534 0.00000 0.00000 -0.00000 0.00000 1.91534 A6 2.11169 -0.00000 -0.00000 -0.00000 -0.00000 2.11169 A7 2.25562 0.00000 -0.00000 0.00000 0.00000 2.25562 A8 1.95879 -0.00000 0.00000 0.00000 0.00000 1.95879 A9 2.01111 -0.00000 0.00000 -0.00000 0.00000 2.01111 A10 2.15109 -0.00000 -0.00000 -0.00000 -0.00000 2.15108 A11 2.12097 0.00000 -0.00000 0.00000 -0.00000 2.12097 A12 1.92573 0.00000 -0.00000 0.00000 0.00000 1.92573 A13 2.21571 -0.00000 -0.00000 0.00000 -0.00000 2.21571 A14 2.14175 0.00000 0.00000 -0.00000 0.00000 2.14175 A15 1.96064 -0.00000 -0.00000 0.00000 -0.00000 1.96064 A16 1.87780 -0.00000 0.00000 -0.00000 -0.00000 1.87780 A17 1.90825 0.00000 0.00000 0.00000 0.00000 1.90825 A18 1.92050 -0.00000 0.00000 0.00000 0.00000 1.92050 A19 1.88329 0.00000 -0.00000 0.00000 0.00000 1.88329 A20 1.91325 -0.00000 0.00000 -0.00000 -0.00000 1.91325 A21 1.83657 0.00000 0.00000 0.00000 0.00000 1.83657 A22 1.95189 -0.00000 0.00000 -0.00000 -0.00000 1.95189 A23 1.95713 -0.00000 0.00000 -0.00000 0.00000 1.95713 A24 1.93242 0.00000 0.00000 -0.00000 0.00000 1.93242 A25 1.93987 0.00000 0.00000 0.00000 0.00000 1.93987 A26 1.84811 -0.00000 -0.00000 -0.00000 -0.00000 1.84811 A27 2.09260 -0.00000 0.00000 0.00000 0.00000 2.09260 A28 2.12556 0.00000 -0.00000 0.00000 -0.00000 2.12556 A29 2.06365 -0.00000 -0.00000 -0.00000 -0.00000 2.06365 A30 2.07796 0.00000 -0.00000 0.00000 0.00000 2.07796 A31 2.13509 -0.00000 0.00000 -0.00000 0.00000 2.13509 A32 2.06842 -0.00000 -0.00000 -0.00000 -0.00000 2.06842 A33 2.06561 -0.00000 -0.00000 0.00000 -0.00000 2.06561 A34 2.09008 -0.00000 -0.00000 0.00000 0.00000 2.09008 A35 2.12604 0.00000 0.00000 -0.00000 -0.00000 2.12604 A36 2.06471 -0.00000 -0.00000 0.00000 -0.00000 2.06471 A37 2.06921 0.00000 0.00000 -0.00000 -0.00000 2.06921 A38 2.14753 0.00000 -0.00000 0.00000 0.00000 2.14753 A39 2.09941 0.00000 -0.00000 0.00000 0.00000 2.09941 A40 2.05638 0.00000 0.00000 0.00000 0.00000 2.05638 A41 2.09590 0.00000 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0.00000 -2.40894 D23 -1.31864 -0.00000 -0.00000 0.00000 0.00000 -1.31864 D24 2.84825 0.00000 -0.00000 0.00000 0.00000 2.84825 D25 0.77160 0.00000 -0.00000 0.00000 0.00000 0.77160 D26 0.01023 -0.00000 -0.00000 -0.00000 -0.00000 0.01022 D27 -3.08082 -0.00000 -0.00000 -0.00000 -0.00000 -3.08082 D28 -0.01016 0.00000 0.00000 0.00000 0.00000 -0.01016 D29 3.14140 0.00000 -0.00000 0.00000 -0.00000 3.14140 D30 1.13872 0.00000 0.00000 -0.00000 0.00000 1.13872 D31 -0.97318 0.00000 0.00000 -0.00000 0.00000 -0.97318 D32 -3.02214 0.00000 0.00000 -0.00000 0.00000 -3.02214 D33 -3.05283 -0.00000 0.00000 -0.00000 0.00000 -3.05283 D34 1.11845 0.00000 0.00000 -0.00000 0.00000 1.11845 D35 -0.93051 0.00000 0.00000 -0.00000 0.00000 -0.93050 D36 -0.96598 -0.00000 0.00000 -0.00000 0.00000 -0.96598 D37 -3.07789 0.00000 0.00000 -0.00000 0.00000 -3.07789 D38 1.15634 -0.00000 0.00000 -0.00000 0.00000 1.15634 D39 -0.04641 -0.00000 0.00000 -0.00000 0.00000 -0.04641 D40 -3.13060 -0.00000 0.00000 -0.00000 0.00000 -3.13060 D41 1.99573 -0.00000 0.00000 -0.00000 0.00000 1.99573 D42 -1.08846 -0.00000 0.00000 -0.00000 0.00000 -1.08846 D43 -2.18300 0.00000 0.00000 -0.00000 0.00000 -2.18300 D44 1.01599 0.00000 0.00000 -0.00000 0.00000 1.01599 D45 0.10693 -0.00000 -0.00000 -0.00000 -0.00000 0.10692 D46 -3.02585 -0.00000 -0.00000 -0.00000 -0.00000 -3.02585 D47 -1.94340 -0.00000 -0.00000 -0.00000 -0.00001 -1.94341 D48 1.20700 -0.00000 -0.00000 -0.00000 -0.00000 1.20700 D49 2.24017 -0.00000 -0.00000 -0.00000 -0.00001 2.24017 D50 -0.89260 -0.00000 -0.00000 -0.00000 -0.00000 -0.89261 D51 -3.10891 -0.00000 -0.00000 0.00000 -0.00000 -3.10891 D52 -0.03118 -0.00000 -0.00000 0.00000 -0.00000 -0.03118 D53 -0.02270 -0.00000 -0.00000 0.00000 -0.00000 -0.02270 D54 3.05504 0.00000 -0.00000 0.00000 -0.00000 3.05504 D55 0.05869 -0.00000 0.00000 0.00000 0.00000 0.05869 D56 -3.12455 0.00000 0.00000 -0.00000 0.00000 -3.12455 D57 -3.02642 -0.00000 0.00000 0.00000 0.00000 -3.02642 D58 0.07352 0.00000 0.00000 -0.00000 0.00000 0.07352 D59 3.14095 0.00000 -0.00000 0.00000 -0.00000 3.14095 D60 -0.05873 -0.00000 -0.00000 -0.00000 -0.00000 -0.05873 D61 0.06076 -0.00000 0.00000 0.00000 0.00000 0.06076 D62 -3.13892 -0.00000 -0.00000 -0.00000 -0.00000 -3.13892 D63 -3.11008 0.00000 0.00000 -0.00000 0.00000 -3.11008 D64 0.09293 0.00000 0.00000 -0.00000 0.00000 0.09294 D65 0.09039 0.00000 0.00000 -0.00000 0.00000 0.09039 D66 -2.98978 0.00000 0.00000 0.00000 0.00000 -2.98977 D67 -0.03950 -0.00000 -0.00000 -0.00000 -0.00000 -0.03950 D68 3.03772 -0.00000 -0.00000 -0.00000 -0.00000 3.03772 D69 3.05696 0.00000 0.00000 -0.00000 -0.00000 3.05696 D70 -0.04207 -0.00000 -0.00000 0.00000 -0.00000 -0.04207 D71 0.07943 -0.00000 0.00000 0.00000 0.00000 0.07943 D72 -3.11948 0.00000 0.00000 0.00000 0.00000 -3.11948 D73 -3.07084 -0.00000 0.00000 0.00000 0.00000 -3.07084 D74 0.01343 -0.00000 0.00000 0.00000 0.00000 0.01344 D75 0.00548 0.00000 -0.00000 -0.00000 -0.00000 0.00547 D76 3.13649 0.00000 0.00000 -0.00000 0.00000 3.13649 D77 -3.12772 0.00000 -0.00000 -0.00000 -0.00000 -3.12772 D78 0.00330 -0.00000 -0.00000 0.00000 -0.00000 0.00329 D79 -3.07989 -0.00000 -0.00004 0.00000 -0.00004 -3.07993 D80 0.06171 -0.00000 -0.00004 0.00000 -0.00004 0.06167 D81 0.07284 -0.00000 -0.00004 0.00000 -0.00004 0.07280 D82 -3.06874 -0.00000 -0.00004 0.00000 -0.00004 -3.06879 D83 -3.13895 0.00000 -0.00000 0.00000 -0.00000 -3.13895 D84 0.00805 -0.00000 -0.00000 0.00000 -0.00000 0.00805 D85 0.00263 0.00000 -0.00000 0.00000 -0.00000 0.00263 D86 -3.13355 -0.00000 -0.00000 -0.00000 -0.00000 -3.13355 D87 3.13923 0.00000 0.00000 -0.00000 0.00000 3.13923 D88 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D89 -0.00236 0.00000 0.00000 -0.00000 0.00000 -0.00236 D90 3.14038 -0.00000 0.00000 -0.00000 0.00000 3.14038 D91 -0.00097 -0.00000 0.00000 0.00000 0.00000 -0.00097 D92 -3.14075 -0.00000 -0.00000 -0.00000 -0.00000 -3.14075 D93 3.13533 0.00000 0.00000 0.00000 0.00000 3.13533 D94 -0.00445 0.00000 0.00000 0.00000 0.00000 -0.00445 D95 -0.00100 0.00000 0.00000 -0.00000 0.00000 -0.00100 D96 3.14129 0.00000 -0.00000 -0.00000 -0.00000 3.14129 D97 3.13878 0.00000 0.00000 0.00000 0.00000 3.13878 D98 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D99 0.00127 0.00000 -0.00000 0.00000 -0.00000 0.00127 D100 -3.14101 0.00000 -0.00000 0.00000 -0.00000 -3.14101 D101 -3.14102 0.00000 0.00000 -0.00000 0.00000 -3.14102 D102 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D103 0.00042 -0.00000 -0.00000 0.00000 -0.00000 0.00042 D104 3.14086 0.00000 -0.00000 0.00000 -0.00000 3.14086 D105 -3.14048 -0.00000 -0.00000 -0.00000 -0.00000 -3.14048 D106 -0.00004 0.00000 -0.00000 -0.00000 -0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000168 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.999486D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189134 5.348775 7.722802 2 9 0 -0.345435 7.423365 1.452412 3 9 0 2.948265 10.165693 4.809972 4 8 0 2.718544 5.927427 5.037919 5 1 0 1.770812 5.741464 4.992159 6 7 0 5.181585 6.079632 1.631563 7 7 0 4.919060 8.144135 2.521556 8 7 0 4.750293 7.192608 3.467524 9 7 0 1.878816 7.720682 8.749003 10 7 0 -0.095702 9.158464 15.950900 11 6 0 5.175227 7.425979 1.443125 12 6 0 4.906193 5.971968 2.918218 13 6 0 4.411841 7.545795 4.823395 14 6 0 2.910785 7.319999 5.133460 15 6 0 2.010851 8.103650 4.117717 16 6 0 1.194630 7.402366 3.224260 17 6 0 0.434503 8.112687 2.306102 18 6 0 0.408998 9.509897 2.294826 19 6 0 1.248546 10.186701 3.156517 20 6 0 2.045475 9.496290 4.026994 21 6 0 2.558670 7.840120 6.470723 22 6 0 2.200623 7.117794 7.595228 23 6 0 1.755488 5.497123 9.348258 24 6 0 1.636428 6.840596 9.730744 25 6 0 1.267196 7.315451 11.073829 26 6 0 1.078073 6.427460 12.141857 27 6 0 0.727410 6.897144 13.397880 28 6 0 0.560994 8.273577 13.604076 29 6 0 0.750026 9.170869 12.543215 30 6 0 1.100079 8.690663 11.291820 31 6 0 0.198894 8.761902 14.898396 32 1 0 5.370837 7.891881 0.486711 33 1 0 4.811347 5.059000 3.487824 34 1 0 1.176820 6.319827 3.183102 35 1 0 -0.311576 10.012467 1.650459 36 1 0 2.570866 8.917494 6.599151 37 1 0 1.598829 4.614575 9.953465 38 1 0 1.207585 5.359284 12.005230 39 1 0 0.583307 6.205097 14.220257 40 1 0 0.621212 10.235508 12.705354 41 1 0 1.247689 9.376698 10.465424 42 1 0 4.667945 8.593806 4.963853 43 1 0 4.993838 6.930085 5.513717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.074303 0.000000 3 F 5.680102 5.444449 0.000000 4 O 2.797090 4.947895 4.250603 0.000000 5 H 2.790271 4.453886 4.581854 0.966889 0.000000 6 N 6.825841 5.690841 5.637898 4.206305 4.800139 7 N 6.505344 5.420101 3.634223 4.011003 4.667781 8 N 5.297796 5.484558 3.726755 2.862661 3.647964 9 N 2.602946 7.633868 4.757917 4.206311 4.247688 10 N 9.350711 14.604077 11.593124 11.724023 11.629865 11 C 7.257126 5.520671 4.878632 4.604726 5.198392 12 C 5.554711 5.642228 4.999954 3.046461 3.766295 13 C 4.263083 5.831826 3.001016 2.352103 3.202987 14 C 3.333346 4.915666 2.864266 1.409021 1.952250 15 C 4.540679 3.621978 2.368539 2.466485 2.530255 16 C 5.044122 2.347698 3.636715 2.790541 2.493200 17 C 6.329185 1.346201 4.099170 4.177922 3.824045 18 C 7.067302 2.373278 3.633718 5.068793 4.830242 19 C 6.718720 3.616736 2.371370 4.882825 4.837611 20 C 5.557114 4.079454 1.369738 3.769850 3.886605 21 C 2.812660 5.812999 2.884124 2.395178 2.685374 22 C 1.773651 6.656574 4.195987 2.867934 2.975735 23 C 1.688834 8.394562 6.619237 4.437528 4.362973 24 C 2.561805 8.532185 6.082038 4.901781 4.866245 25 C 3.993390 9.756223 7.084192 6.361228 6.302204 26 C 4.682527 10.829702 8.439701 7.308017 7.215862 27 C 6.061402 12.005087 9.453453 8.648347 8.548709 28 C 6.767177 12.215048 9.306741 9.139939 9.057614 29 C 6.317896 11.280945 8.100925 8.409782 8.355913 30 C 5.009206 10.025443 6.899700 7.026107 6.988089 31 C 8.191437 13.523404 10.550164 10.564652 10.475090 32 H 8.303712 5.816172 5.452491 5.622031 6.154960 33 H 4.989490 6.027066 5.594413 2.745321 3.460294 34 H 4.751484 2.555454 4.536012 2.443612 1.989979 35 H 8.054622 2.596886 4.542308 6.110979 5.809025 36 H 3.760860 6.101324 2.213954 3.376352 3.648243 37 H 2.421439 9.161734 7.687094 5.209600 5.090581 38 H 4.393488 10.864358 8.826283 7.151867 7.046024 39 H 6.747510 12.859417 10.480115 9.431419 9.315735 40 H 7.152926 11.639212 8.231471 9.041455 9.000633 41 H 4.963109 9.358843 5.958071 6.596869 6.591299 42 H 4.928136 6.231704 2.334910 3.303820 4.065715 43 H 3.904735 6.726467 3.892144 2.531534 3.474585 6 7 8 9 10 6 N 0.000000 7 N 2.263444 0.000000 8 N 2.189859 1.352310 0.000000 9 N 8.016189 6.942874 6.034754 0.000000 10 N 15.568313 14.370942 13.534508 7.604818 0.000000 11 C 1.359486 1.320751 2.081640 8.020539 15.532538 12 C 1.320194 2.208125 1.347593 6.798608 14.318642 13 C 3.595822 2.431820 1.441415 4.675168 12.113629 14 C 4.354116 3.396235 2.485027 3.781224 11.376990 15 C 4.509010 3.317688 2.959272 4.648969 12.065422 16 C 4.492451 3.862046 3.570142 5.576041 12.911863 17 C 5.207985 4.489840 4.563057 6.614430 13.695082 18 C 5.914747 4.717773 5.058843 6.856972 13.669915 19 C 5.887470 4.248285 4.617743 6.144460 12.905832 20 C 5.219849 3.514564 3.596664 5.047567 12.119335 21 C 5.778968 4.610834 3.773816 2.380552 9.932646 22 C 6.747534 5.846830 4.852252 1.340981 8.902510 23 C 8.463145 7.976134 6.813703 2.306193 7.773494 24 C 8.873778 8.027906 7.003427 1.340566 6.860257 25 C 10.295925 9.336177 8.366775 2.437849 5.388878 26 C 11.288316 10.500017 9.450645 3.718208 4.831660 27 C 12.607704 11.722599 10.718341 4.859630 3.508417 28 C 13.019382 11.909313 11.021270 5.061035 2.592654 29 C 12.176149 10.902691 10.113546 4.215833 3.511086 30 C 10.807254 9.581276 8.762867 2.830762 4.832779 31 C 14.423267 13.260761 12.403336 6.459203 1.162675 32 H 2.151918 2.099601 3.123988 8.971566 16.450787 33 H 2.150458 3.234708 2.134578 6.585157 14.007605 34 H 4.301524 4.215460 3.689492 5.782253 13.141303 35 H 6.755913 5.622191 6.072549 7.774281 14.327545 36 H 6.288581 4.768531 4.187150 2.556004 9.727479 37 H 9.178049 8.872148 7.658029 3.343205 7.712819 38 H 11.132140 10.557960 9.423602 4.077961 5.630332 39 H 13.402803 12.626094 11.574118 5.823226 3.489778 40 H 12.676638 11.249670 10.566269 4.853723 3.493931 41 H 10.216813 8.837602 8.124597 2.467146 5.651794 42 H 4.205836 2.496013 2.051618 4.782149 11.988593 43 H 3.978648 3.229944 2.077291 4.560206 11.823868 11 12 13 14 15 11 C 0.000000 12 C 2.088643 0.000000 13 C 3.467470 2.520123 0.000000 14 C 4.330994 3.272024 1.549288 0.000000 15 C 4.198328 3.790234 2.563969 1.567075 0.000000 16 C 4.360981 3.989411 3.595588 2.568467 1.398672 17 C 4.867316 4.995336 4.741028 3.841130 2.401438 18 C 5.271153 5.755895 5.125828 4.371778 2.804710 19 C 5.096678 5.585620 4.445144 3.858669 2.417460 20 C 4.556086 4.672680 3.168339 2.590226 1.396021 21 C 5.682837 4.649856 2.496910 1.477425 2.430266 22 C 6.840441 5.523355 3.571516 2.570120 3.619532 23 C 8.826451 7.176199 5.632730 4.735199 5.849594 24 C 9.030527 7.606339 5.681751 4.794667 5.765550 25 C 10.394008 9.031126 7.000698 6.163553 7.040012 26 C 11.499852 9.996875 8.119394 7.298841 8.250243 27 C 12.766319 11.319960 9.355082 8.558420 9.445861 28 C 13.034504 11.762896 9.615562 8.842067 9.598019 29 C 12.076384 10.961171 8.697435 7.937195 8.585898 30 C 10.733269 9.591404 7.356562 6.563747 7.255470 31 C 14.408085 13.170690 10.987878 10.236572 10.951690 32 H 1.081690 3.132760 4.454916 5.288779 4.951622 33 H 3.148936 1.080258 2.850878 3.381179 4.184428 34 H 4.498706 3.754916 3.828697 2.794795 2.179711 35 H 6.069424 6.719967 6.201828 5.455666 3.889038 36 H 5.965897 5.261098 2.902423 2.194490 2.670856 37 H 9.649897 7.891507 6.543906 5.680933 6.811708 38 H 11.470462 9.829999 8.162526 7.346191 8.389854 39 H 13.631999 12.102801 10.235045 9.446165 10.378039 40 H 12.468773 11.503342 9.150338 8.430653 8.956752 41 H 10.031587 9.051915 6.722838 5.951952 6.518930 42 H 3.743886 3.333980 1.087955 2.176916 2.831315 43 H 4.104697 2.768084 1.092869 2.153076 3.496324 16 17 18 19 20 16 C 0.000000 17 C 1.387574 0.000000 18 C 2.433671 1.397488 0.000000 19 C 2.785681 2.384828 1.380368 0.000000 20 C 2.398508 2.733324 2.382992 1.367295 0.000000 21 C 3.548487 4.682995 4.984713 4.266946 2.996344 22 C 4.494260 5.664260 6.084928 5.479671 4.291108 23 C 6.438002 7.627459 8.225952 7.783751 6.662827 24 C 6.545618 7.628115 7.995288 7.386970 6.304981 25 C 7.850386 8.843189 9.089719 8.421891 7.417524 26 C 8.971487 9.999812 10.339879 9.741524 8.729523 27 C 10.196867 11.162028 11.410770 10.769321 9.813580 28 C 10.435569 11.299827 11.377641 10.643507 9.768275 29 C 9.495694 10.296493 10.259664 9.454656 8.620330 30 C 8.170323 9.028852 9.060609 8.273048 7.370244 31 C 11.795138 12.611219 12.627494 11.874491 11.051541 32 H 5.017420 5.265580 5.523324 5.421010 5.115248 33 H 4.317577 5.466099 6.372944 6.252730 5.256453 34 H 1.083467 2.129439 3.399285 3.867631 3.399505 35 H 3.399726 2.143750 1.089501 2.175443 3.386747 36 H 3.947092 4.862307 4.853023 3.900147 2.688314 37 H 7.295023 8.489676 9.167041 8.796010 7.691143 38 H 9.015531 10.111971 10.590434 10.079948 9.026025 39 H 11.077867 12.066819 12.376106 11.777184 10.810758 40 H 9.911945 10.615350 10.437942 9.569546 8.825468 41 H 7.505682 8.296597 8.214610 7.353653 6.488770 42 H 4.063205 5.021668 5.108969 4.182830 2.927376 43 H 4.460790 5.698673 6.167451 5.494466 4.181937 21 22 23 24 25 21 C 0.000000 22 C 1.383641 0.000000 23 C 3.796701 2.428545 0.000000 24 C 3.532324 2.226114 1.401924 0.000000 25 C 4.809549 3.607079 2.553887 1.471631 0.000000 26 C 6.029057 4.733763 3.021360 2.509165 1.401777 27 C 7.226909 5.990810 4.406409 3.778544 2.422305 28 C 7.420466 6.334861 5.219914 4.267633 2.796225 29 C 6.474352 5.549948 4.971430 3.758440 2.422630 30 C 5.108217 4.165322 3.795483 2.479390 1.402376 31 C 8.800221 7.748953 6.624636 5.697591 4.226204 32 H 6.612062 7.821795 9.865730 10.025126 11.369222 33 H 4.659064 5.284438 6.623814 7.226912 8.671796 34 H 3.876758 4.599107 6.246667 6.584380 7.953805 35 H 6.016008 7.073229 9.160633 8.896431 9.928058 36 H 1.085070 2.090016 4.463335 3.872151 4.928371 37 H 4.843028 3.491353 1.081531 2.237451 2.942775 38 H 6.213754 4.850423 2.716376 2.747996 2.167407 39 H 8.162759 6.880388 5.060792 4.654960 3.405965 40 H 6.954297 6.190966 5.916837 4.626488 3.406743 41 H 4.476312 3.774752 4.069032 2.668836 2.149251 42 H 2.699582 3.897489 6.106951 5.914988 7.108522 43 H 2.770211 3.488548 5.219577 5.391059 6.704566 26 27 28 29 30 26 C 0.000000 27 C 1.386059 0.000000 28 C 2.411142 1.401706 0.000000 29 C 2.791952 2.429154 1.402245 0.000000 30 C 2.417672 2.791251 2.410622 1.385324 0.000000 31 C 3.717672 2.451163 1.429980 2.453136 3.718144 32 H 12.506589 13.756787 13.976607 12.974860 11.645935 33 H 9.523776 10.875041 11.434053 10.742528 9.373625 34 H 8.959946 10.240945 10.620409 9.793994 8.448554 35 H 11.173757 12.197813 12.110908 10.976676 9.833401 36 H 6.257019 7.328223 7.315954 6.221860 4.922987 37 H 2.889082 4.222971 5.271845 5.309151 4.319078 38 H 1.084639 2.129567 3.386369 3.876464 3.408607 39 H 2.148019 1.084435 2.158423 3.411169 3.875673 40 H 3.876529 3.411091 2.158819 1.084591 2.148007 41 H 3.396646 3.875329 3.396993 2.146451 1.084142 42 H 8.312880 9.462519 9.571992 8.551597 7.265137 43 H 7.714796 8.964569 9.322498 8.511456 7.186617 31 32 33 34 35 31 C 0.000000 32 H 15.336316 0.000000 33 H 12.852524 4.164724 0.000000 34 H 12.007006 5.227969 3.859058 0.000000 35 H 13.316619 6.175841 7.359150 4.266135 0.000000 36 H 8.632955 6.801003 5.439494 4.512276 5.830694 37 H 6.603974 10.704588 7.233416 6.994555 10.085971 38 H 4.578829 12.506918 9.253296 8.874319 11.453439 39 H 2.672994 14.641583 11.592023 11.053697 13.164221 40 H 2.675687 13.317160 11.371734 10.310894 11.096421 41 H 4.596650 10.898611 8.945897 7.898208 8.974359 42 H 10.894760 4.586017 3.833286 4.531006 6.147098 43 H 10.696692 5.132053 2.763785 4.513735 7.250742 36 37 38 39 40 36 H 0.000000 37 H 5.541785 0.000000 38 H 6.614006 2.217521 0.000000 39 H 8.329990 4.665464 2.451830 0.000000 40 H 6.544006 6.334312 4.961005 4.305877 0.000000 41 H 4.112144 4.802417 4.302584 4.959761 2.479378 42 H 2.678939 7.081665 8.486296 10.395730 8.888310 43 H 3.316437 6.049713 7.677425 9.786839 9.042417 41 42 43 41 H 0.000000 42 H 6.525208 0.000000 43 H 6.673750 1.782281 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149777 0.0583449 0.0552110 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4233302387 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-76523.chk" B after Tr= 0.000038 -0.000022 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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1263. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2853 1381. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1263. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2833 1271. Error on total polarization charges = 0.00859 SCF Done: E(RAPF) = -1753.54146661 A.U. after 5 cycles NFock= 5 Conv=0.37D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000412 0.000000029 0.000000061 2 9 -0.000001174 -0.000000428 0.000000532 3 9 -0.000000795 -0.000000030 -0.000000283 4 8 -0.000000251 -0.000000019 -0.000000077 5 1 -0.000000197 -0.000000077 0.000000141 6 7 -0.000000994 0.000000143 -0.000000555 7 7 -0.000000973 0.000000243 -0.000000684 8 7 -0.000000713 0.000000103 -0.000000575 9 7 0.000000401 -0.000000007 0.000000030 10 7 0.000001799 0.000000037 0.000000475 11 6 -0.000001190 0.000000200 -0.000000607 12 6 -0.000000708 0.000000103 -0.000000605 13 6 -0.000000486 0.000000176 -0.000000435 14 6 -0.000000366 0.000000001 -0.000000080 15 6 -0.000000643 -0.000000004 0.000000026 16 6 -0.000000760 -0.000000215 0.000000236 17 6 -0.000001109 -0.000000386 0.000000327 18 6 -0.000001221 -0.000000317 0.000000312 19 6 -0.000001004 -0.000000143 0.000000214 20 6 -0.000000772 -0.000000097 -0.000000026 21 6 -0.000000130 0.000000016 -0.000000105 22 6 0.000000198 0.000000072 -0.000000011 23 6 0.000000749 0.000000060 0.000000129 24 6 0.000000679 0.000000018 0.000000204 25 6 0.000000938 0.000000029 0.000000187 26 6 0.000001276 0.000000044 0.000000232 27 6 0.000001484 0.000000082 0.000000353 28 6 0.000001383 0.000000046 0.000000344 29 6 0.000001049 -0.000000003 0.000000288 30 6 0.000000833 -0.000000010 0.000000207 31 6 0.000001637 -0.000000007 0.000000317 32 1 -0.000001430 0.000000147 -0.000000706 33 1 -0.000000488 0.000000200 -0.000000504 34 1 -0.000000688 -0.000000226 0.000000253 35 1 -0.000001425 -0.000000401 0.000000443 36 1 -0.000000201 0.000000015 -0.000000130 37 1 0.000000976 0.000000027 0.000000208 38 1 0.000001353 0.000000049 0.000000276 39 1 0.000001748 0.000000044 0.000000384 40 1 0.000000979 -0.000000006 0.000000252 41 1 0.000000579 0.000000008 0.000000141 42 1 -0.000000543 0.000000213 -0.000000598 43 1 -0.000000209 0.000000273 -0.000000595 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001799 RMS 0.000000604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000103 RMS 0.000000023 Search for a local minimum. Step number 31 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 31 DE= 2.64D-11 DEPred=-2.00D-11 R=-1.32D+00 Trust test=-1.32D+00 RLast= 8.49D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00056 0.00316 0.00465 0.00564 0.00970 Eigenvalues --- 0.01219 0.01496 0.01527 0.01704 0.01786 Eigenvalues --- 0.01812 0.01858 0.01890 0.02020 0.02063 Eigenvalues --- 0.02064 0.02110 0.02127 0.02132 0.02168 Eigenvalues --- 0.02169 0.02178 0.02200 0.02206 0.02247 Eigenvalues --- 0.02292 0.02348 0.02391 0.02475 0.02506 Eigenvalues --- 0.02553 0.03852 0.04710 0.04788 0.05519 Eigenvalues --- 0.05837 0.06295 0.06530 0.07150 0.07364 Eigenvalues --- 0.07850 0.08351 0.09377 0.11887 0.12792 Eigenvalues --- 0.15345 0.15676 0.15806 0.15945 0.15967 Eigenvalues --- 0.15987 0.16002 0.16005 0.16017 0.16136 Eigenvalues --- 0.16220 0.16560 0.18742 0.20690 0.22043 Eigenvalues --- 0.22645 0.22958 0.23245 0.23636 0.23776 Eigenvalues --- 0.23911 0.24225 0.24311 0.24687 0.24949 Eigenvalues --- 0.25084 0.25131 0.25349 0.25828 0.26091 Eigenvalues --- 0.27257 0.28156 0.32091 0.32879 0.34210 Eigenvalues --- 0.34372 0.34678 0.34953 0.35187 0.35318 Eigenvalues --- 0.35360 0.35376 0.35450 0.35533 0.35646 Eigenvalues --- 0.35801 0.35907 0.36192 0.36669 0.39547 Eigenvalues --- 0.40036 0.40915 0.41190 0.41765 0.42371 Eigenvalues --- 0.42953 0.43617 0.44552 0.45319 0.45503 Eigenvalues --- 0.46438 0.46457 0.46673 0.46798 0.48610 Eigenvalues --- 0.49238 0.51332 0.51653 0.51798 0.52125 Eigenvalues --- 0.53868 0.54192 0.54318 0.55422 0.56696 Eigenvalues --- 0.59894 0.65701 1.26363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-6.64464652D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.71170 0.28830 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000754 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35171 -0.00000 0.00000 -0.00000 0.00000 3.35171 R2 3.19143 -0.00000 -0.00000 0.00000 0.00000 3.19143 R3 2.54395 0.00000 0.00000 -0.00000 -0.00000 2.54395 R4 2.58843 -0.00000 0.00000 -0.00000 -0.00000 2.58843 R5 1.82716 -0.00000 0.00000 -0.00000 -0.00000 1.82715 R6 2.66266 0.00000 -0.00000 0.00000 0.00000 2.66266 R7 2.56906 0.00000 0.00000 0.00000 0.00000 2.56906 R8 2.49480 -0.00000 -0.00000 -0.00000 -0.00000 2.49480 R9 2.55550 0.00000 0.00000 -0.00000 0.00000 2.55550 R10 2.49586 -0.00000 0.00000 -0.00000 -0.00000 2.49586 R11 2.54658 0.00000 0.00000 -0.00000 0.00000 2.54658 R12 2.72388 0.00000 0.00000 -0.00000 0.00000 2.72388 R13 2.53409 -0.00000 0.00000 -0.00000 0.00000 2.53409 R14 2.53330 0.00000 -0.00000 0.00000 0.00000 2.53330 R15 2.19714 0.00000 -0.00000 0.00000 0.00000 2.19714 R16 2.04410 -0.00000 -0.00000 -0.00000 -0.00000 2.04410 R17 2.04139 -0.00000 -0.00000 -0.00000 -0.00000 2.04139 R18 2.92773 -0.00000 0.00000 -0.00000 -0.00000 2.92773 R19 2.05594 0.00000 0.00000 -0.00000 -0.00000 2.05594 R20 2.06522 0.00000 -0.00000 0.00000 0.00000 2.06522 R21 2.96134 0.00000 -0.00000 0.00000 0.00000 2.96134 R22 2.79193 -0.00000 0.00000 -0.00000 -0.00000 2.79193 R23 2.64311 0.00000 -0.00000 -0.00000 -0.00000 2.64311 R24 2.63810 -0.00000 -0.00000 -0.00000 -0.00000 2.63810 R25 2.62214 0.00000 0.00000 0.00000 0.00000 2.62214 R26 2.04746 0.00000 -0.00000 0.00000 0.00000 2.04746 R27 2.64087 0.00000 -0.00000 0.00000 0.00000 2.64087 R28 2.60852 0.00000 0.00000 -0.00000 0.00000 2.60852 R29 2.05886 0.00000 0.00000 0.00000 0.00000 2.05886 R30 2.58381 -0.00000 0.00000 -0.00000 -0.00000 2.58381 R31 2.61470 -0.00000 -0.00000 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1.78736 A4 1.78522 -0.00000 0.00000 -0.00000 -0.00000 1.78522 A5 1.91534 0.00000 -0.00000 0.00000 0.00000 1.91534 A6 2.11169 -0.00000 0.00000 -0.00000 -0.00000 2.11169 A7 2.25562 0.00000 -0.00000 0.00000 0.00000 2.25562 A8 1.95879 0.00000 -0.00000 0.00000 -0.00000 1.95879 A9 2.01111 0.00000 -0.00000 0.00000 0.00000 2.01111 A10 2.15108 -0.00000 0.00000 -0.00000 -0.00000 2.15108 A11 2.12097 -0.00000 0.00000 -0.00000 -0.00000 2.12097 A12 1.92573 -0.00000 -0.00000 -0.00000 -0.00000 1.92573 A13 2.21571 0.00000 0.00000 0.00000 0.00000 2.21571 A14 2.14175 -0.00000 -0.00000 0.00000 0.00000 2.14175 A15 1.96064 -0.00000 0.00000 -0.00000 0.00000 1.96064 A16 1.87780 -0.00000 0.00000 -0.00000 -0.00000 1.87780 A17 1.90825 0.00000 -0.00000 0.00000 0.00000 1.90825 A18 1.92050 0.00000 -0.00000 -0.00000 -0.00000 1.92050 A19 1.88329 0.00000 -0.00000 0.00000 0.00000 1.88329 A20 1.91325 -0.00000 0.00000 -0.00000 -0.00000 1.91325 A21 1.83657 -0.00000 -0.00000 0.00000 0.00000 1.83657 A22 1.95189 0.00000 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-0.00445 D95 -0.00100 -0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D96 3.14129 -0.00000 0.00000 -0.00000 0.00000 3.14129 D97 3.13878 -0.00000 -0.00000 -0.00000 -0.00000 3.13878 D98 -0.00211 -0.00000 -0.00000 -0.00000 -0.00000 -0.00211 D99 0.00127 -0.00000 0.00000 0.00000 0.00000 0.00127 D100 -3.14101 -0.00000 0.00000 -0.00000 0.00000 -3.14101 D101 -3.14102 -0.00000 -0.00000 0.00000 -0.00000 -3.14102 D102 -0.00012 -0.00000 -0.00000 0.00000 -0.00000 -0.00012 D103 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D104 3.14086 -0.00000 0.00000 -0.00000 0.00000 3.14086 D105 -3.14048 0.00000 0.00000 0.00000 0.00000 -3.14048 D106 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 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=-2.543725D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189130 5.348775 7.722802 2 9 0 -0.345433 7.423370 1.452409 3 9 0 2.948268 10.165692 4.809972 4 8 0 2.718541 5.927427 5.037919 5 1 0 1.770808 5.741465 4.992158 6 7 0 5.181583 6.079630 1.631564 7 7 0 4.919063 8.144133 2.521558 8 7 0 4.750292 7.192606 3.467525 9 7 0 1.878815 7.720682 8.749004 10 7 0 -0.095700 9.158463 15.950901 11 6 0 5.175229 7.425978 1.443126 12 6 0 4.906189 5.971965 2.918218 13 6 0 4.411840 7.545792 4.823396 14 6 0 2.910783 7.319999 5.133460 15 6 0 2.010852 8.103651 4.117717 16 6 0 1.194630 7.402368 3.224258 17 6 0 0.434505 8.112691 2.306100 18 6 0 0.409002 9.509901 2.294824 19 6 0 1.248551 10.186703 3.156516 20 6 0 2.045478 9.496291 4.026994 21 6 0 2.558668 7.840120 6.470723 22 6 0 2.200621 7.117795 7.595228 23 6 0 1.755484 5.497123 9.348257 24 6 0 1.636426 6.840597 9.730744 25 6 0 1.267196 7.315451 11.073829 26 6 0 1.078086 6.427461 12.141860 27 6 0 0.727424 6.897145 13.397883 28 6 0 0.560995 8.273577 13.604077 29 6 0 0.750013 9.170868 12.543213 30 6 0 1.100066 8.690662 11.291818 31 6 0 0.198896 8.761901 14.898397 32 1 0 5.370841 7.891880 0.486714 33 1 0 4.811340 5.058997 3.487823 34 1 0 1.176819 6.319829 3.183100 35 1 0 -0.311569 10.012472 1.650455 36 1 0 2.570866 8.917494 6.599151 37 1 0 1.598824 4.614576 9.953465 38 1 0 1.207609 5.359285 12.005236 39 1 0 0.583331 6.205098 14.220263 40 1 0 0.621190 10.235505 12.705350 41 1 0 1.247666 9.376696 10.465419 42 1 0 4.667945 8.593803 4.963855 43 1 0 4.993835 6.930081 5.513718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.074304 0.000000 3 F 5.680102 5.444449 0.000000 4 O 2.797089 4.947895 4.250603 0.000000 5 H 2.790271 4.453886 4.581854 0.966889 0.000000 6 N 6.825841 5.690838 5.637897 4.206305 4.800139 7 N 6.505344 5.420101 3.634223 4.011004 4.667782 8 N 5.297796 5.484557 3.726754 2.862661 3.647964 9 N 2.602946 7.633870 4.757917 4.206310 4.247688 10 N 9.350711 14.604081 11.593125 11.724023 11.629866 11 C 7.257126 5.520670 4.878631 4.604727 5.198393 12 C 5.554710 5.642226 4.999954 3.046461 3.766295 13 C 4.263083 5.831826 3.001016 2.352103 3.202987 14 C 3.333346 4.915666 2.864266 1.409021 1.952250 15 C 4.540679 3.621978 2.368539 2.466485 2.530256 16 C 5.044122 2.347698 3.636715 2.790541 2.493201 17 C 6.329186 1.346201 4.099170 4.177922 3.824045 18 C 7.067303 2.373278 3.633718 5.068793 4.830242 19 C 6.718720 3.616736 2.371370 4.882825 4.837611 20 C 5.557114 4.079454 1.369738 3.769850 3.886605 21 C 2.812660 5.813000 2.884123 2.395178 2.685374 22 C 1.773651 6.656575 4.195987 2.867934 2.975735 23 C 1.688834 8.394564 6.619237 4.437528 4.362974 24 C 2.561805 8.532187 6.082038 4.901781 4.866245 25 C 3.993390 9.756226 7.084193 6.361228 6.302205 26 C 4.682527 10.829710 8.439700 7.308016 7.215864 27 C 6.061401 12.005095 9.453452 8.648347 8.548711 28 C 6.767177 12.215052 9.306742 9.139938 9.057614 29 C 6.317896 11.280943 8.100926 8.409782 8.355911 30 C 5.009206 10.025441 6.899702 7.026107 6.988088 31 C 8.191436 13.523408 10.550165 10.564652 10.475090 32 H 8.303712 5.816172 5.452490 5.622032 6.154962 33 H 4.989489 6.027062 5.594413 2.745320 3.460293 34 H 4.751485 2.555454 4.536012 2.443612 1.989979 35 H 8.054623 2.596886 4.542308 6.110979 5.809025 36 H 3.760860 6.101325 2.213954 3.376352 3.648243 37 H 2.421439 9.161736 7.687093 5.209600 5.090582 38 H 4.393488 10.864370 8.826282 7.151867 7.046028 39 H 6.747510 12.859428 10.480115 9.431419 9.315738 40 H 7.152926 11.639207 8.231473 9.041455 9.000630 41 H 4.963109 9.358835 5.958073 6.596869 6.591295 42 H 4.928135 6.231704 2.334910 3.303819 4.065715 43 H 3.904734 6.726467 3.892144 2.531534 3.474585 6 7 8 9 10 6 N 0.000000 7 N 2.263444 0.000000 8 N 2.189859 1.352310 0.000000 9 N 8.016188 6.942874 6.034754 0.000000 10 N 15.568312 14.370942 13.534508 7.604818 0.000000 11 C 1.359486 1.320751 2.081640 8.020538 15.532538 12 C 1.320194 2.208125 1.347593 6.798608 14.318642 13 C 3.595822 2.431820 1.441415 4.675167 12.113628 14 C 4.354116 3.396236 2.485027 3.781224 11.376991 15 C 4.509008 3.317688 2.959271 4.648970 12.065423 16 C 4.492450 3.862047 3.570142 5.576042 12.911865 17 C 5.207983 4.489841 4.563056 6.614432 13.695085 18 C 5.914744 4.717773 5.058842 6.856974 13.669919 19 C 5.887467 4.248285 4.617742 6.144462 12.905835 20 C 5.219848 3.514564 3.596663 5.047568 12.119337 21 C 5.778968 4.610834 3.773816 2.380552 9.932647 22 C 6.747534 5.846830 4.852252 1.340981 8.902510 23 C 8.463145 7.976134 6.813702 2.306193 7.773493 24 C 8.873778 8.027906 7.003426 1.340566 6.860256 25 C 10.295925 9.336177 8.366774 2.437849 5.388878 26 C 11.288313 10.500014 9.450642 3.718207 4.831660 27 C 12.607702 11.722596 10.718338 4.859629 3.508417 28 C 13.019382 11.909313 11.021269 5.061035 2.592654 29 C 12.176151 10.902693 10.113548 4.215834 3.511086 30 C 10.807256 9.581278 8.762869 2.830762 4.832779 31 C 14.423266 13.260760 12.403335 6.459203 1.162675 32 H 2.151918 2.099601 3.123988 8.971565 16.450787 33 H 2.150458 3.234708 2.134578 6.585157 14.007604 34 H 4.301523 4.215462 3.689492 5.782254 13.141304 35 H 6.755910 5.622191 6.072547 7.774283 14.327550 36 H 6.288581 4.768531 4.187149 2.556004 9.727479 37 H 9.178049 8.872147 7.658029 3.343205 7.712818 38 H 11.132135 10.557955 9.423596 4.077960 5.630332 39 H 13.402799 12.626089 11.574114 5.823225 3.489778 40 H 12.676641 11.249674 10.566273 4.853724 3.493931 41 H 10.216817 8.837607 8.124602 2.467147 5.651794 42 H 4.205836 2.496012 2.051618 4.782148 11.988592 43 H 3.978648 3.229944 2.077291 4.560205 11.823867 11 12 13 14 15 11 C 0.000000 12 C 2.088643 0.000000 13 C 3.467470 2.520123 0.000000 14 C 4.330994 3.272024 1.549288 0.000000 15 C 4.198328 3.790233 2.563969 1.567075 0.000000 16 C 4.360981 3.989409 3.595588 2.568467 1.398672 17 C 4.867316 4.995333 4.741028 3.841130 2.401438 18 C 5.271152 5.755892 5.125828 4.371778 2.804710 19 C 5.096676 5.585617 4.445143 3.858668 2.417460 20 C 4.556085 4.672678 3.168339 2.590226 1.396021 21 C 5.682837 4.649855 2.496910 1.477425 2.430266 22 C 6.840440 5.523355 3.571515 2.570120 3.619532 23 C 8.826450 7.176199 5.632729 4.735198 5.849594 24 C 9.030526 7.606339 5.681750 4.794667 5.765551 25 C 10.394007 9.031126 7.000697 6.163553 7.040014 26 C 11.499849 9.996871 8.119390 7.298841 8.250245 27 C 12.766317 11.319957 9.355078 8.558420 9.445864 28 C 13.034504 11.762896 9.615561 8.842067 9.598020 29 C 12.076386 10.961173 8.697437 7.937195 8.585898 30 C 10.733271 9.591406 7.356565 6.563747 7.255469 31 C 14.408084 13.170689 10.987878 10.236572 10.951691 32 H 1.081690 3.132760 4.454916 5.288779 4.951622 33 H 3.148936 1.080258 2.850878 3.381178 4.184426 34 H 4.498706 3.754914 3.828697 2.794795 2.179711 35 H 6.069423 6.719964 6.201827 5.455666 3.889038 36 H 5.965897 5.261098 2.902423 2.194490 2.670856 37 H 9.649897 7.891507 6.543905 5.680932 6.811708 38 H 11.470457 9.829993 8.162519 7.346189 8.389857 39 H 13.631995 12.102797 10.235040 9.446164 10.378042 40 H 12.468777 11.503345 9.150343 8.430654 8.956752 41 H 10.031591 9.051919 6.722843 5.951953 6.518928 42 H 3.743886 3.333980 1.087955 2.176916 2.831315 43 H 4.104697 2.768084 1.092869 2.153076 3.496324 16 17 18 19 20 16 C 0.000000 17 C 1.387574 0.000000 18 C 2.433671 1.397488 0.000000 19 C 2.785681 2.384828 1.380368 0.000000 20 C 2.398508 2.733324 2.382992 1.367295 0.000000 21 C 3.548487 4.682996 4.984714 4.266946 2.996344 22 C 4.494261 5.664261 6.084929 5.479672 4.291108 23 C 6.438003 7.627461 8.225954 7.783752 6.662828 24 C 6.545619 7.628117 7.995290 7.386972 6.304982 25 C 7.850388 8.843192 9.089722 8.421894 7.417525 26 C 8.971491 9.999819 10.339886 9.741529 8.729526 27 C 10.196871 11.162034 11.410777 10.769326 9.813582 28 C 10.435571 11.299830 11.377645 10.643510 9.768277 29 C 9.495693 10.296492 10.259664 9.454657 8.620331 30 C 8.170322 9.028850 9.060608 8.273048 7.370245 31 C 11.795140 12.611222 12.627498 11.874494 11.051543 32 H 5.017421 5.265580 5.523323 5.421009 5.115247 33 H 4.317574 5.466095 6.372940 6.252728 5.256451 34 H 1.083467 2.129439 3.399285 3.867631 3.399505 35 H 3.399726 2.143750 1.089501 2.175443 3.386747 36 H 3.947092 4.862307 4.853023 3.900147 2.688314 37 H 7.295024 8.489678 9.167042 8.796011 7.691144 38 H 9.015538 10.111981 10.590443 10.079954 9.026028 39 H 11.077873 12.066828 12.376115 11.777190 10.810761 40 H 9.911942 10.615347 10.437939 9.569545 8.825469 41 H 7.505678 8.296591 8.214605 7.353650 6.488769 42 H 4.063205 5.021667 5.108968 4.182829 2.927375 43 H 4.460790 5.698673 6.167451 5.494465 4.181937 21 22 23 24 25 21 C 0.000000 22 C 1.383641 0.000000 23 C 3.796701 2.428545 0.000000 24 C 3.532324 2.226114 1.401924 0.000000 25 C 4.809549 3.607079 2.553887 1.471631 0.000000 26 C 6.029057 4.733763 3.021360 2.509165 1.401777 27 C 7.226908 5.990810 4.406409 3.778544 2.422305 28 C 7.420466 6.334861 5.219914 4.267633 2.796225 29 C 6.474353 5.549948 4.971429 3.758440 2.422630 30 C 5.108218 4.165322 3.795483 2.479390 1.402376 31 C 8.800221 7.748952 6.624635 5.697591 4.226204 32 H 6.612062 7.821795 9.865729 10.025126 11.369221 33 H 4.659063 5.284438 6.623813 7.226911 8.671796 34 H 3.876758 4.599108 6.246668 6.584381 7.953806 35 H 6.016009 7.073230 9.160635 8.896434 9.928061 36 H 1.085070 2.090016 4.463335 3.872151 4.928371 37 H 4.843028 3.491353 1.081531 2.237451 2.942774 38 H 6.213753 4.850422 2.716376 2.747995 2.167406 39 H 8.162758 6.880387 5.060792 4.654960 3.405965 40 H 6.954298 6.190966 5.916837 4.626488 3.406743 41 H 4.476314 3.774752 4.069031 2.668836 2.149251 42 H 2.699582 3.897488 6.106950 5.914987 7.108521 43 H 2.770211 3.488548 5.219576 5.391058 6.704565 26 27 28 29 30 26 C 0.000000 27 C 1.386059 0.000000 28 C 2.411142 1.401706 0.000000 29 C 2.791952 2.429154 1.402245 0.000000 30 C 2.417672 2.791251 2.410622 1.385324 0.000000 31 C 3.717671 2.451163 1.429980 2.453136 3.718144 32 H 12.506587 13.756785 13.976606 12.974861 11.645937 33 H 9.523773 10.875038 11.434052 10.742530 9.373627 34 H 8.959951 10.240949 10.620410 9.793992 8.448552 35 H 11.173765 12.197821 12.110912 10.976676 9.833400 36 H 6.257018 7.328222 7.315954 6.221862 4.922989 37 H 2.889082 4.222970 5.271844 5.309150 4.319077 38 H 1.084639 2.129567 3.386369 3.876464 3.408607 39 H 2.148019 1.084435 2.158423 3.411169 3.875673 40 H 3.876529 3.411091 2.158819 1.084591 2.148007 41 H 3.396646 3.875329 3.396993 2.146451 1.084142 42 H 8.312875 9.462515 9.571991 8.551600 7.265140 43 H 7.714790 8.964564 9.322497 8.511459 7.186621 31 32 33 34 35 31 C 0.000000 32 H 15.336315 0.000000 33 H 12.852523 4.164724 0.000000 34 H 12.007007 5.227970 3.859054 0.000000 35 H 13.316623 6.175840 7.359146 4.266135 0.000000 36 H 8.632956 6.801003 5.439493 4.512276 5.830695 37 H 6.603973 10.704588 7.233415 6.994556 10.085973 38 H 4.578829 12.506913 9.253290 8.874326 11.453450 39 H 2.672994 14.641580 11.592018 11.053703 13.164232 40 H 2.675686 13.317163 11.371737 10.310891 11.096417 41 H 4.596649 10.898615 8.945901 7.898204 8.974353 42 H 10.894760 4.586017 3.833287 4.531005 6.147097 43 H 10.696691 5.132053 2.763786 4.513735 7.250742 36 37 38 39 40 36 H 0.000000 37 H 5.541785 0.000000 38 H 6.614005 2.217522 0.000000 39 H 8.329990 4.665464 2.451830 0.000000 40 H 6.544008 6.334310 4.961005 4.305877 0.000000 41 H 4.112146 4.802416 4.302584 4.959761 2.479378 42 H 2.678939 7.081664 8.486287 10.395724 8.888316 43 H 3.316438 6.049712 7.677415 9.786831 9.042423 41 42 43 41 H 0.000000 42 H 6.525215 0.000000 43 H 6.673758 1.782281 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149779 0.0583449 0.0552110 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4233549377 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-76523.chk" B after Tr= -0.000010 0.000006 -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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2121. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2325 1652. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2121. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 2459 2235. Error on total polarization charges = 0.00859 SCF Done: E(RAPF) = -1753.54146661 A.U. after 5 cycles NFock= 5 Conv=0.15D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000407 0.000000016 0.000000086 2 9 -0.000001162 -0.000000412 0.000000564 3 9 -0.000000687 0.000000051 -0.000000217 4 8 -0.000000221 0.000000005 -0.000000077 5 1 -0.000000243 -0.000000103 0.000000136 6 7 -0.000000980 0.000000185 -0.000000635 7 7 -0.000001002 0.000000144 -0.000000612 8 7 -0.000000714 0.000000158 -0.000000515 9 7 0.000000389 0.000000021 0.000000047 10 7 0.000001810 0.000000020 0.000000430 11 6 -0.000001167 0.000000139 -0.000000669 12 6 -0.000000719 0.000000192 -0.000000577 13 6 -0.000000473 0.000000165 -0.000000484 14 6 -0.000000320 0.000000047 -0.000000151 15 6 -0.000000652 -0.000000149 0.000000036 16 6 -0.000000788 -0.000000195 0.000000205 17 6 -0.000001055 -0.000000296 0.000000350 18 6 -0.000001195 -0.000000342 0.000000335 19 6 -0.000001119 -0.000000183 0.000000090 20 6 -0.000000869 -0.000000114 -0.000000044 21 6 -0.000000121 0.000000014 -0.000000128 22 6 0.000000184 0.000000032 0.000000054 23 6 0.000000755 0.000000038 0.000000130 24 6 0.000000683 0.000000005 0.000000151 25 6 0.000000939 0.000000029 0.000000197 26 6 0.000001266 0.000000035 0.000000250 27 6 0.000001488 0.000000005 0.000000323 28 6 0.000001393 0.000000006 0.000000309 29 6 0.000001070 0.000000042 0.000000230 30 6 0.000000848 0.000000000 0.000000177 31 6 0.000001592 0.000000062 0.000000489 32 1 -0.000001431 0.000000147 -0.000000708 33 1 -0.000000486 0.000000176 -0.000000494 34 1 -0.000000685 -0.000000210 0.000000255 35 1 -0.000001398 -0.000000417 0.000000478 36 1 -0.000000205 0.000000046 -0.000000126 37 1 0.000000977 0.000000037 0.000000205 38 1 0.000001340 0.000000051 0.000000273 39 1 0.000001733 0.000000044 0.000000392 40 1 0.000000986 0.000000019 0.000000266 41 1 0.000000590 0.000000008 0.000000150 42 1 -0.000000537 0.000000216 -0.000000583 43 1 -0.000000220 0.000000267 -0.000000589 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001810 RMS 0.000000603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000086 RMS 0.000000013 Search for a local minimum. Step number 32 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 DE= 2.73D-12 DEPred=-2.54D-12 R=-1.07D+00 Trust test=-1.07D+00 RLast= 2.49D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00056 0.00317 0.00466 0.00596 0.00971 Eigenvalues --- 0.01202 0.01498 0.01528 0.01709 0.01786 Eigenvalues --- 0.01812 0.01849 0.01888 0.02016 0.02063 Eigenvalues --- 0.02064 0.02113 0.02127 0.02132 0.02163 Eigenvalues --- 0.02169 0.02172 0.02200 0.02206 0.02218 Eigenvalues --- 0.02294 0.02350 0.02395 0.02476 0.02507 Eigenvalues --- 0.02548 0.03841 0.04710 0.04798 0.05509 Eigenvalues --- 0.05852 0.06213 0.06537 0.07217 0.07358 Eigenvalues --- 0.07864 0.08355 0.09415 0.12093 0.12784 Eigenvalues --- 0.15383 0.15704 0.15840 0.15935 0.15953 Eigenvalues --- 0.15988 0.16002 0.16005 0.16019 0.16129 Eigenvalues --- 0.16226 0.16534 0.18821 0.20518 0.22043 Eigenvalues --- 0.22648 0.22962 0.23279 0.23594 0.23757 Eigenvalues --- 0.23934 0.24260 0.24365 0.24758 0.24934 Eigenvalues --- 0.25084 0.25143 0.25353 0.25822 0.26122 Eigenvalues --- 0.27303 0.28178 0.32105 0.32947 0.34240 Eigenvalues --- 0.34397 0.34679 0.34955 0.35190 0.35312 Eigenvalues --- 0.35355 0.35368 0.35449 0.35534 0.35708 Eigenvalues --- 0.35804 0.35908 0.36241 0.36670 0.39540 Eigenvalues --- 0.40162 0.40388 0.41077 0.41734 0.42372 Eigenvalues --- 0.43033 0.43531 0.44557 0.45369 0.45564 Eigenvalues --- 0.46381 0.46465 0.46677 0.46823 0.48723 Eigenvalues --- 0.49162 0.51152 0.51424 0.52015 0.52137 Eigenvalues --- 0.53729 0.54156 0.54271 0.55398 0.56720 Eigenvalues --- 0.59910 0.65788 1.26321 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-1.46220926D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.60234227D-04 Skip linear search -- no minimum in search direction. 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 3.35171 0.00000 0.00000 -0.00000 -0.00000 3.35171 R2 3.19143 -0.00000 0.00000 0.00000 0.00000 3.19143 R3 2.54395 -0.00000 0.00000 -0.00000 -0.00000 2.54395 R4 2.58843 0.00000 0.00000 0.00000 0.00000 2.58843 R5 1.82715 0.00000 0.00000 0.00000 0.00000 1.82716 R6 2.66266 0.00000 0.00000 -0.00000 -0.00000 2.66266 R7 2.56906 -0.00000 0.00000 -0.00000 -0.00000 2.56906 R8 2.49480 0.00000 0.00000 0.00000 0.00000 2.49480 R9 2.55550 0.00000 0.00000 -0.00000 -0.00000 2.55549 R10 2.49586 0.00000 0.00000 0.00000 0.00000 2.49586 R11 2.54658 0.00000 0.00000 0.00000 0.00000 2.54658 R12 2.72388 0.00000 0.00000 0.00000 0.00000 2.72388 R13 2.53409 -0.00000 0.00000 -0.00000 -0.00000 2.53409 R14 2.53330 0.00000 0.00000 0.00000 0.00000 2.53330 R15 2.19714 -0.00000 0.00000 -0.00000 -0.00000 2.19714 R16 2.04410 -0.00000 0.00000 -0.00000 -0.00000 2.04410 R17 2.04139 0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92773 -0.00000 0.00000 -0.00000 -0.00000 2.92773 R19 2.05594 0.00000 0.00000 -0.00000 -0.00000 2.05594 R20 2.06522 0.00000 0.00000 0.00000 0.00000 2.06522 R21 2.96134 -0.00000 0.00000 0.00000 0.00000 2.96134 R22 2.79193 0.00000 0.00000 0.00000 0.00000 2.79193 R23 2.64311 -0.00000 0.00000 0.00000 0.00000 2.64311 R24 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R25 2.62214 -0.00000 0.00000 -0.00000 -0.00000 2.62214 R26 2.04746 -0.00000 0.00000 -0.00000 -0.00000 2.04746 R27 2.64087 -0.00000 0.00000 -0.00000 -0.00000 2.64087 R28 2.60852 -0.00000 0.00000 -0.00000 -0.00000 2.60852 R29 2.05886 -0.00000 0.00000 -0.00000 -0.00000 2.05886 R30 2.58381 0.00000 0.00000 0.00000 0.00000 2.58381 R31 2.61470 0.00000 0.00000 0.00000 0.00000 2.61470 R32 2.05049 0.00000 0.00000 0.00000 0.00000 2.05049 R33 2.64925 -0.00000 0.00000 0.00000 0.00000 2.64925 R34 2.04380 -0.00000 0.00000 -0.00000 -0.00000 2.04380 R35 2.78098 -0.00000 0.00000 0.00000 0.00000 2.78098 R36 2.64897 -0.00000 0.00000 0.00000 0.00000 2.64897 R37 2.65011 -0.00000 0.00000 0.00000 0.00000 2.65011 R38 2.61927 0.00000 0.00000 -0.00000 -0.00000 2.61927 R39 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R40 2.64884 0.00000 0.00000 0.00000 0.00000 2.64884 R41 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R42 2.64986 0.00000 0.00000 0.00000 0.00000 2.64986 R43 2.70227 0.00000 0.00000 0.00000 0.00000 2.70227 R44 2.61788 0.00000 0.00000 -0.00000 -0.00000 2.61788 R45 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R46 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 A1 1.55408 -0.00000 0.00000 0.00000 0.00000 1.55408 A2 1.90395 0.00000 0.00000 0.00000 0.00000 1.90395 A3 1.78736 -0.00000 0.00000 -0.00000 -0.00000 1.78736 A4 1.78522 0.00000 0.00000 0.00000 0.00000 1.78522 A5 1.91534 -0.00000 0.00000 -0.00000 -0.00000 1.91534 A6 2.11169 -0.00000 0.00000 -0.00000 -0.00000 2.11169 A7 2.25562 0.00000 0.00000 0.00000 0.00000 2.25562 A8 1.95879 -0.00000 0.00000 0.00000 0.00000 1.95879 A9 2.01111 -0.00000 0.00000 -0.00000 -0.00000 2.01111 A10 2.15108 0.00000 0.00000 0.00000 0.00000 2.15108 A11 2.12097 0.00000 0.00000 -0.00000 -0.00000 2.12097 A12 1.92573 0.00000 0.00000 0.00000 0.00000 1.92573 A13 2.21571 -0.00000 0.00000 -0.00000 -0.00000 2.21571 A14 2.14175 -0.00000 0.00000 0.00000 0.00000 2.14175 A15 1.96064 0.00000 0.00000 -0.00000 -0.00000 1.96064 A16 1.87780 -0.00000 0.00000 -0.00000 -0.00000 1.87780 A17 1.90825 0.00000 0.00000 0.00000 0.00000 1.90825 A18 1.92050 0.00000 0.00000 -0.00000 -0.00000 1.92050 A19 1.88329 -0.00000 0.00000 0.00000 0.00000 1.88329 A20 1.91325 -0.00000 0.00000 0.00000 0.00000 1.91325 A21 1.83657 -0.00000 0.00000 0.00000 0.00000 1.83657 A22 1.95189 -0.00000 0.00000 -0.00000 -0.00000 1.95189 A23 1.95713 0.00000 0.00000 0.00000 0.00000 1.95713 A24 1.93242 0.00000 0.00000 -0.00000 -0.00000 1.93242 A25 1.93987 0.00000 0.00000 0.00000 0.00000 1.93987 A26 1.84811 -0.00000 0.00000 -0.00000 -0.00000 1.84811 A27 2.09260 -0.00000 0.00000 -0.00000 -0.00000 2.09260 A28 2.12556 0.00000 0.00000 0.00000 0.00000 2.12556 A29 2.06365 -0.00000 0.00000 0.00000 0.00000 2.06365 A30 2.07796 0.00000 0.00000 -0.00000 -0.00000 2.07796 A31 2.13509 -0.00000 0.00000 0.00000 0.00000 2.13509 A32 2.06842 -0.00000 0.00000 -0.00000 -0.00000 2.06842 A33 2.06561 -0.00000 0.00000 -0.00000 -0.00000 2.06561 A34 2.09008 -0.00000 0.00000 -0.00000 -0.00000 2.09008 A35 2.12604 0.00000 0.00000 0.00000 0.00000 2.12604 A36 2.06471 0.00000 0.00000 0.00000 0.00000 2.06471 A37 2.06921 -0.00000 0.00000 0.00000 0.00000 2.06921 A38 2.14753 -0.00000 0.00000 -0.00000 -0.00000 2.14753 A39 2.09941 -0.00000 0.00000 -0.00000 -0.00000 2.09941 A40 2.05638 0.00000 0.00000 0.00000 0.00000 2.05638 A41 2.09590 -0.00000 0.00000 -0.00000 -0.00000 2.09590 A42 2.13015 0.00000 0.00000 0.00000 0.00000 2.13015 A43 2.23128 0.00000 0.00000 0.00000 0.00000 2.23128 A44 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 A45 2.00983 -0.00000 0.00000 -0.00000 -0.00000 2.00983 A46 1.96597 -0.00000 0.00000 -0.00000 -0.00000 1.96597 A47 2.19053 0.00000 0.00000 0.00000 0.00000 2.19053 A48 2.12545 -0.00000 0.00000 -0.00000 -0.00000 2.12545 A49 1.94827 0.00000 0.00000 0.00000 0.00000 1.94827 A50 2.09913 -0.00000 0.00000 -0.00000 -0.00000 2.09913 A51 2.23575 -0.00000 0.00000 0.00000 0.00000 2.23575 A52 1.99761 0.00000 0.00000 -0.00000 -0.00000 1.99761 A53 2.09658 -0.00000 0.00000 -0.00000 -0.00000 2.09658 A54 2.18894 0.00000 0.00000 0.00000 0.00000 2.18894 A55 2.12328 -0.00000 0.00000 0.00000 0.00000 2.12328 A56 2.08081 -0.00000 0.00000 -0.00000 -0.00000 2.08081 A57 2.07910 0.00000 0.00000 -0.00000 -0.00000 2.07910 A58 2.10587 0.00000 0.00000 0.00000 0.00000 2.10587 A59 2.10805 -0.00000 0.00000 0.00000 0.00000 2.10805 A60 2.06926 -0.00000 0.00000 -0.00000 -0.00000 2.06926 A61 2.08989 -0.00000 0.00000 0.00000 0.00000 2.08989 A62 2.09968 0.00000 0.00000 -0.00000 -0.00000 2.09968 A63 2.09362 -0.00000 0.00000 -0.00000 -0.00000 2.09362 A64 2.09562 -0.00000 0.00000 -0.00000 -0.00000 2.09562 A65 2.09272 0.00000 0.00000 0.00000 0.00000 2.09272 A66 2.09484 0.00000 0.00000 0.00000 0.00000 2.09485 A67 2.08939 -0.00000 0.00000 0.00000 0.00000 2.08939 A68 2.09326 -0.00000 0.00000 -0.00000 -0.00000 2.09326 A69 2.10054 0.00000 0.00000 -0.00000 -0.00000 2.10054 A70 2.10651 0.00000 0.00000 0.00000 0.00000 2.10651 A71 2.07810 -0.00000 0.00000 -0.00000 -0.00000 2.07810 A72 2.09858 -0.00000 0.00000 -0.00000 -0.00000 2.09858 A73 3.14117 0.00000 0.00000 -0.00000 -0.00000 3.14116 A74 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D1 -0.00601 0.00000 0.00000 0.00000 0.00000 -0.00601 D2 3.08279 0.00000 0.00000 0.00000 0.00000 3.08279 D3 0.00033 -0.00000 0.00000 0.00000 0.00000 0.00033 D4 3.13427 -0.00000 0.00000 0.00000 0.00000 3.13428 D5 -2.88654 0.00000 0.00000 0.00000 0.00000 -2.88653 D6 -0.78743 0.00000 0.00000 0.00000 0.00000 -0.78743 D7 1.28560 -0.00000 0.00000 0.00000 0.00000 1.28560 D8 0.00247 0.00000 0.00000 0.00000 0.00000 0.00247 D9 3.13680 0.00000 0.00000 0.00000 0.00000 3.13680 D10 -0.00473 -0.00000 0.00000 -0.00000 -0.00000 -0.00473 D11 3.13787 -0.00000 0.00000 0.00000 0.00000 3.13787 D12 -0.00371 -0.00000 0.00000 -0.00000 -0.00000 -0.00371 D13 -3.11325 -0.00000 0.00000 0.00000 0.00000 -3.11325 D14 0.00075 0.00000 0.00000 0.00000 0.00000 0.00075 D15 -3.13372 0.00000 0.00000 -0.00000 -0.00000 -3.13372 D16 0.00561 0.00000 0.00000 0.00000 0.00000 0.00561 D17 -3.13694 0.00000 0.00000 -0.00000 -0.00000 -3.13694 D18 3.11173 0.00000 0.00000 -0.00000 -0.00000 3.11173 D19 -0.03082 0.00000 0.00000 -0.00000 -0.00000 -0.03082 D20 1.78400 0.00000 0.00000 0.00000 0.00000 1.78400 D21 -0.33229 0.00000 0.00000 0.00000 0.00000 -0.33229 D22 -2.40894 0.00000 0.00000 0.00000 0.00000 -2.40894 D23 -1.31864 0.00000 0.00000 0.00000 0.00000 -1.31864 D24 2.84825 0.00000 0.00000 0.00000 0.00000 2.84825 D25 0.77160 0.00000 0.00000 0.00000 0.00000 0.77160 D26 0.01023 -0.00000 0.00000 -0.00000 -0.00000 0.01022 D27 -3.08082 -0.00000 0.00000 -0.00000 -0.00000 -3.08082 D28 -0.01016 0.00000 0.00000 0.00000 0.00000 -0.01016 D29 3.14140 0.00000 0.00000 -0.00000 -0.00000 3.14140 D30 1.13872 -0.00000 0.00000 0.00000 0.00000 1.13872 D31 -0.97318 0.00000 0.00000 0.00000 0.00000 -0.97318 D32 -3.02214 0.00000 0.00000 0.00000 0.00000 -3.02213 D33 -3.05283 -0.00000 0.00000 0.00000 0.00000 -3.05283 D34 1.11845 -0.00000 0.00000 0.00000 0.00000 1.11845 D35 -0.93050 0.00000 0.00000 0.00000 0.00000 -0.93050 D36 -0.96598 -0.00000 0.00000 0.00000 0.00000 -0.96598 D37 -3.07789 -0.00000 0.00000 0.00000 0.00000 -3.07789 D38 1.15634 0.00000 0.00000 0.00000 0.00000 1.15634 D39 -0.04641 -0.00000 0.00000 0.00000 0.00000 -0.04641 D40 -3.13060 -0.00000 0.00000 0.00000 0.00000 -3.13060 D41 1.99573 -0.00000 0.00000 0.00000 0.00000 1.99573 D42 -1.08846 -0.00000 0.00000 0.00000 0.00000 -1.08846 D43 -2.18300 0.00000 0.00000 0.00000 0.00000 -2.18300 D44 1.01599 0.00000 0.00000 0.00000 0.00000 1.01599 D45 0.10692 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0.00000 -0.00000 -0.00000 -3.11008 D64 0.09294 0.00000 0.00000 -0.00000 -0.00000 0.09293 D65 0.09039 0.00000 0.00000 0.00000 0.00000 0.09039 D66 -2.98977 0.00000 0.00000 0.00000 0.00000 -2.98977 D67 -0.03950 -0.00000 0.00000 -0.00000 -0.00000 -0.03950 D68 3.03772 -0.00000 0.00000 -0.00000 -0.00000 3.03772 D69 3.05696 -0.00000 0.00000 -0.00000 -0.00000 3.05696 D70 -0.04207 0.00000 0.00000 0.00000 0.00000 -0.04207 D71 0.07943 -0.00000 0.00000 0.00000 0.00000 0.07943 D72 -3.11948 0.00000 0.00000 0.00000 0.00000 -3.11948 D73 -3.07084 -0.00000 0.00000 0.00000 0.00000 -3.07084 D74 0.01343 -0.00000 0.00000 0.00000 0.00000 0.01344 D75 0.00548 0.00000 0.00000 -0.00000 -0.00000 0.00547 D76 3.13649 0.00000 0.00000 0.00000 0.00000 3.13649 D77 -3.12772 -0.00000 0.00000 -0.00000 -0.00000 -3.12772 D78 0.00329 -0.00000 0.00000 -0.00000 -0.00000 0.00329 D79 -3.07992 -0.00000 0.00000 -0.00003 -0.00003 -3.07995 D80 0.06168 -0.00000 0.00000 -0.00003 -0.00003 0.06166 D81 0.07281 -0.00000 0.00000 -0.00003 -0.00003 0.07278 D82 -3.06877 -0.00000 0.00000 -0.00003 -0.00003 -3.06880 D83 -3.13895 0.00000 0.00000 -0.00000 -0.00000 -3.13895 D84 0.00805 -0.00000 0.00000 -0.00000 -0.00000 0.00805 D85 0.00263 0.00000 0.00000 -0.00000 -0.00000 0.00263 D86 -3.13355 -0.00000 0.00000 -0.00000 -0.00000 -3.13355 D87 3.13923 0.00000 0.00000 0.00000 0.00000 3.13923 D88 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D89 -0.00236 0.00000 0.00000 0.00000 0.00000 -0.00236 D90 3.14038 -0.00000 0.00000 0.00000 0.00000 3.14038 D91 -0.00097 -0.00000 0.00000 0.00000 0.00000 -0.00097 D92 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D93 3.13533 0.00000 0.00000 0.00000 0.00000 3.13534 D94 -0.00445 0.00000 0.00000 0.00000 0.00000 -0.00444 D95 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D96 3.14129 0.00000 0.00000 -0.00000 -0.00000 3.14129 D97 3.13878 0.00000 0.00000 0.00000 0.00000 3.13878 D98 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D99 0.00127 0.00000 0.00000 -0.00000 -0.00000 0.00127 D100 -3.14101 0.00000 0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D102 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D103 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D104 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14086 D105 -3.14048 -0.00000 0.00000 -0.00000 -0.00000 -3.14048 D106 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.213260D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189141 5.348774 7.722804 2 9 0 -0.345438 7.423355 1.452417 3 9 0 2.948260 10.165692 4.809971 4 8 0 2.718550 5.927426 5.037921 5 1 0 1.770818 5.741460 4.992161 6 7 0 5.181584 6.079639 1.631559 7 7 0 4.919060 8.144141 2.521555 8 7 0 4.750293 7.192613 3.467522 9 7 0 1.878818 7.720681 8.749004 10 7 0 -0.095706 9.158467 15.950898 11 6 0 5.175226 7.425987 1.443122 12 6 0 4.906193 5.971973 2.918214 13 6 0 4.411843 7.545798 4.823394 14 6 0 2.910788 7.319999 5.133461 15 6 0 2.010851 8.103647 4.117719 16 6 0 1.194630 7.402360 3.224262 17 6 0 0.434500 8.112680 2.306106 18 6 0 0.408992 9.509890 2.294829 19 6 0 1.248540 10.186696 3.156519 20 6 0 2.045472 9.496287 4.026995 21 6 0 2.558672 7.840119 6.470724 22 6 0 2.200627 7.117794 7.595229 23 6 0 1.755492 5.497122 9.348259 24 6 0 1.636430 6.840596 9.730744 25 6 0 1.267197 7.315451 11.073829 26 6 0 1.078053 6.427459 12.141853 27 6 0 0.727389 6.897144 13.397875 28 6 0 0.560993 8.273579 13.604075 29 6 0 0.750045 9.170872 12.543218 30 6 0 1.100098 8.690665 11.291824 31 6 0 0.198891 8.761904 14.898394 32 1 0 5.370835 7.891890 0.486710 33 1 0 4.811347 5.059005 3.487818 34 1 0 1.176823 6.319821 3.183105 35 1 0 -0.311584 10.012457 1.650462 36 1 0 2.570867 8.917493 6.599152 37 1 0 1.598836 4.614575 9.953467 38 1 0 1.207547 5.359281 12.005222 39 1 0 0.583269 6.205096 14.220248 40 1 0 0.621247 10.235512 12.705361 41 1 0 1.247725 9.376700 10.465431 42 1 0 4.667944 8.593810 4.963852 43 1 0 4.993842 6.930089 5.513715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.074300 0.000000 3 F 5.680102 5.444449 0.000000 4 O 2.797090 4.947895 4.250603 0.000000 5 H 2.790271 4.453885 4.581855 0.966889 0.000000 6 N 6.825844 5.690838 5.637895 4.206305 4.800139 7 N 6.505346 5.420104 3.634222 4.011005 4.667783 8 N 5.297799 5.484557 3.726753 2.862661 3.647964 9 N 2.602946 7.633865 4.757916 4.206311 4.247688 10 N 9.350711 14.604072 11.593122 11.724023 11.629865 11 C 7.257129 5.520672 4.878630 4.604728 5.198394 12 C 5.554713 5.642224 4.999952 3.046461 3.766294 13 C 4.263085 5.831826 3.001016 2.352103 3.202987 14 C 3.333346 4.915666 2.864266 1.409021 1.952250 15 C 4.540678 3.621978 2.368539 2.466485 2.530255 16 C 5.044120 2.347698 3.636715 2.790541 2.493200 17 C 6.329183 1.346201 4.099170 4.177922 3.824044 18 C 7.067300 2.373278 3.633718 5.068793 4.830241 19 C 6.718719 3.616736 2.371370 4.882825 4.837610 20 C 5.557113 4.079454 1.369738 3.769850 3.886605 21 C 2.812660 5.812999 2.884124 2.395178 2.685374 22 C 1.773651 6.656572 4.195987 2.867934 2.975735 23 C 1.688834 8.394558 6.619237 4.437528 4.362972 24 C 2.561805 8.532181 6.082038 4.901781 4.866245 25 C 3.993390 9.756219 7.084192 6.361228 6.302204 26 C 4.682528 10.829689 8.439701 7.308017 7.215859 27 C 6.061402 12.005074 9.453453 8.648347 8.548706 28 C 6.767178 12.215043 9.306740 9.139939 9.057614 29 C 6.317897 11.280947 8.100922 8.409782 8.355915 30 C 5.009207 10.025446 6.899698 7.026107 6.988092 31 C 8.191437 13.523399 10.550163 10.564652 10.475090 32 H 8.303715 5.816175 5.452489 5.622033 6.154962 33 H 4.989493 6.027059 5.594411 2.745318 3.460290 34 H 4.751482 2.555454 4.536012 2.443612 1.989978 35 H 8.054620 2.596886 4.542308 6.110979 5.809024 36 H 3.760860 6.101324 2.213955 3.376352 3.648244 37 H 2.421439 9.161730 7.687093 5.209600 5.090581 38 H 4.393489 10.864339 8.826286 7.151868 7.046018 39 H 6.747510 12.859400 10.480116 9.431419 9.315731 40 H 7.152927 11.639220 8.231467 9.041455 9.000637 41 H 4.963110 9.358854 5.958067 6.596869 6.591304 42 H 4.928138 6.231704 2.334910 3.303819 4.065715 43 H 3.904738 6.726467 3.892144 2.531534 3.474585 6 7 8 9 10 6 N 0.000000 7 N 2.263444 0.000000 8 N 2.189859 1.352310 0.000000 9 N 8.016190 6.942875 6.034756 0.000000 10 N 15.568315 14.370942 13.534510 7.604817 0.000000 11 C 1.359486 1.320751 2.081640 8.020539 15.532539 12 C 1.320194 2.208125 1.347593 6.798609 14.318645 13 C 3.595822 2.431820 1.441415 4.675169 12.113630 14 C 4.354116 3.396237 2.485027 3.781224 11.376990 15 C 4.509007 3.317689 2.959271 4.648968 12.065420 16 C 4.492449 3.862048 3.570142 5.576039 12.911860 17 C 5.207982 4.489843 4.563056 6.614428 13.695077 18 C 5.914743 4.717774 5.058842 6.856970 13.669910 19 C 5.887466 4.248286 4.617741 6.144459 12.905828 20 C 5.219846 3.514564 3.596663 5.047566 12.119332 21 C 5.778968 4.610835 3.773816 2.380552 9.932646 22 C 6.747535 5.846832 4.852253 1.340981 8.902510 23 C 8.463149 7.976137 6.813706 2.306193 7.773494 24 C 8.873780 8.027908 7.003429 1.340566 6.860257 25 C 10.295927 9.336179 8.366777 2.437848 5.388878 26 C 11.288322 10.500022 9.450652 3.718208 4.831660 27 C 12.607710 11.722604 10.718347 4.859630 3.508417 28 C 13.019384 11.909314 11.021272 5.061035 2.592654 29 C 12.176147 10.902688 10.113543 4.215833 3.511086 30 C 10.807252 9.581272 8.762864 2.830761 4.832779 31 C 14.423269 13.260761 12.403337 6.459203 1.162675 32 H 2.151918 2.099601 3.123988 8.971566 16.450787 33 H 2.150458 3.234708 2.134578 6.585159 14.007609 34 H 4.301523 4.215464 3.689492 5.782252 13.141300 35 H 6.755909 5.622192 6.072547 7.774278 14.327539 36 H 6.288580 4.768530 4.187149 2.556004 9.727478 37 H 9.178053 8.872150 7.658032 3.343205 7.712821 38 H 11.132150 10.557970 9.423613 4.077962 5.630332 39 H 13.402811 12.626101 11.574127 5.823226 3.489778 40 H 12.676633 11.249663 10.566263 4.853722 3.493932 41 H 10.216808 8.837594 8.124590 2.467145 5.651794 42 H 4.205836 2.496012 2.051618 4.782149 11.988594 43 H 3.978649 3.229944 2.077291 4.560209 11.823872 11 12 13 14 15 11 C 0.000000 12 C 2.088643 0.000000 13 C 3.467470 2.520123 0.000000 14 C 4.330995 3.272023 1.549288 0.000000 15 C 4.198328 3.790231 2.563969 1.567075 0.000000 16 C 4.360982 3.989408 3.595588 2.568467 1.398672 17 C 4.867317 4.995331 4.741028 3.841130 2.401438 18 C 5.271152 5.755891 5.125828 4.371778 2.804710 19 C 5.096676 5.585616 4.445144 3.858669 2.417460 20 C 4.556084 4.672677 3.168339 2.590226 1.396021 21 C 5.682837 4.649855 2.496910 1.477425 2.430265 22 C 6.840442 5.523356 3.571517 2.570120 3.619531 23 C 8.826454 7.176202 5.632732 4.735199 5.849592 24 C 9.030528 7.606342 5.681753 4.794667 5.765548 25 C 10.394009 9.031129 7.000700 6.163553 7.040011 26 C 11.499857 9.996882 8.119401 7.298842 8.250239 27 C 12.766324 11.319967 9.355088 8.558421 9.445857 28 C 13.034505 11.762899 9.615564 8.842067 9.598016 29 C 12.076381 10.961169 8.697432 7.937194 8.585898 30 C 10.733266 9.591402 7.356559 6.563746 7.255470 31 C 14.408085 13.170692 10.987880 10.236571 10.951688 32 H 1.081690 3.132760 4.454916 5.288780 4.951622 33 H 3.148936 1.080258 2.850878 3.381177 4.184424 34 H 4.498708 3.754913 3.828697 2.794795 2.179711 35 H 6.069423 6.719963 6.201827 5.455666 3.889038 36 H 5.965896 5.261097 2.902422 2.194490 2.670856 37 H 9.649900 7.891510 6.543908 5.680933 6.811706 38 H 11.470471 9.830010 8.162538 7.346193 8.389849 39 H 13.632006 12.102810 10.235054 9.446166 10.378034 40 H 12.468768 11.503337 9.150332 8.430651 8.956754 41 H 10.031580 9.051909 6.722829 5.951950 6.518932 42 H 3.743886 3.333981 1.087955 2.176915 2.831315 43 H 4.104697 2.768085 1.092869 2.153076 3.496324 16 17 18 19 20 16 C 0.000000 17 C 1.387574 0.000000 18 C 2.433671 1.397488 0.000000 19 C 2.785681 2.384828 1.380368 0.000000 20 C 2.398508 2.733324 2.382992 1.367295 0.000000 21 C 3.548487 4.682995 4.984713 4.266946 2.996344 22 C 4.494259 5.664259 6.084926 5.479670 4.291107 23 C 6.437999 7.627456 8.225949 7.783749 6.662826 24 C 6.545615 7.628112 7.995285 7.386968 6.304980 25 C 7.850383 8.843185 9.089716 8.421888 7.417522 26 C 8.971479 9.999802 10.339870 9.741517 8.729520 27 C 10.196859 11.162018 11.410760 10.769314 9.813576 28 C 10.435565 11.299823 11.377637 10.643504 9.768273 29 C 9.495695 10.296495 10.259666 9.454656 8.620330 30 C 8.170325 9.028855 9.060612 8.273049 7.370244 31 C 11.795135 12.611214 12.627489 11.874487 11.051538 32 H 5.017422 5.265582 5.523324 5.421009 5.115247 33 H 4.317571 5.466092 6.372938 6.252725 5.256449 34 H 1.083467 2.129439 3.399285 3.867631 3.399505 35 H 3.399726 2.143750 1.089501 2.175443 3.386747 36 H 3.947092 4.862307 4.853023 3.900147 2.688314 37 H 7.295020 8.489673 9.167038 8.796008 7.691142 38 H 9.015520 10.111957 10.590420 10.079939 9.026021 39 H 11.077857 12.066806 12.376093 11.777175 10.810753 40 H 9.911949 10.615356 10.437948 9.569549 8.825469 41 H 7.505689 8.296606 8.214619 7.353659 6.488772 42 H 4.063205 5.021668 5.108969 4.182830 2.927375 43 H 4.460790 5.698673 6.167451 5.494466 4.181937 21 22 23 24 25 21 C 0.000000 22 C 1.383641 0.000000 23 C 3.796701 2.428545 0.000000 24 C 3.532324 2.226114 1.401924 0.000000 25 C 4.809549 3.607079 2.553888 1.471631 0.000000 26 C 6.029058 4.733764 3.021360 2.509165 1.401777 27 C 7.226909 5.990811 4.406409 3.778544 2.422305 28 C 7.420465 6.334861 5.219915 4.267633 2.796226 29 C 6.474351 5.549947 4.971431 3.758440 2.422630 30 C 5.108216 4.165321 3.795484 2.479390 1.402376 31 C 8.800220 7.748952 6.624636 5.697591 4.226204 32 H 6.612062 7.821796 9.865732 10.025128 11.369223 33 H 4.659063 5.284439 6.623818 7.226915 8.671800 34 H 3.876758 4.599106 6.246664 6.584377 7.953802 35 H 6.016008 7.073227 9.160629 8.896428 9.928053 36 H 1.085070 2.090016 4.463335 3.872151 4.928370 37 H 4.843028 3.491353 1.081531 2.237451 2.942775 38 H 6.213757 4.850424 2.716376 2.747996 2.167407 39 H 8.162760 6.880388 5.060792 4.654960 3.405965 40 H 6.954295 6.190965 5.916838 4.626488 3.406744 41 H 4.476310 3.774751 4.069033 2.668836 2.149251 42 H 2.699582 3.897490 6.106953 5.914990 7.108524 43 H 2.770212 3.488551 5.219582 5.391064 6.704570 26 27 28 29 30 26 C 0.000000 27 C 1.386059 0.000000 28 C 2.411142 1.401706 0.000000 29 C 2.791952 2.429154 1.402245 0.000000 30 C 2.417672 2.791250 2.410622 1.385324 0.000000 31 C 3.717672 2.451163 1.429980 2.453136 3.718144 32 H 12.506594 13.756791 13.976607 12.974856 11.645932 33 H 9.523784 10.875049 11.434056 10.742527 9.373624 34 H 8.959938 10.240938 10.620406 9.793995 8.448556 35 H 11.173745 12.197801 12.110902 10.976678 9.833405 36 H 6.257020 7.328223 7.315953 6.221858 4.922985 37 H 2.889082 4.222971 5.271847 5.309153 4.319080 38 H 1.084639 2.129567 3.386369 3.876464 3.408607 39 H 2.148019 1.084435 2.158423 3.411169 3.875672 40 H 3.876529 3.411091 2.158819 1.084591 2.148007 41 H 3.396646 3.875329 3.396993 2.146451 1.084142 42 H 8.312887 9.462526 9.571993 8.551592 7.265132 43 H 7.714808 8.964579 9.322502 8.511453 7.186613 31 32 33 34 35 31 C 0.000000 32 H 15.336316 0.000000 33 H 12.852527 4.164723 0.000000 34 H 12.007003 5.227972 3.859051 0.000000 35 H 13.316613 6.175841 7.359144 4.266135 0.000000 36 H 8.632954 6.801002 5.439493 4.512276 5.830695 37 H 6.603976 10.704591 7.233420 6.994552 10.085967 38 H 4.578829 12.506927 9.253308 8.874307 11.453422 39 H 2.672994 14.641590 11.592033 11.053687 13.164205 40 H 2.675687 13.317154 11.371730 10.310899 11.096428 41 H 4.596650 10.898605 8.945892 7.898216 8.974370 42 H 10.894761 4.586017 3.833287 4.531006 6.147098 43 H 10.696696 5.132053 2.763787 4.513735 7.250742 36 37 38 39 40 36 H 0.000000 37 H 5.541785 0.000000 38 H 6.614009 2.217520 0.000000 39 H 8.329992 4.665464 2.451829 0.000000 40 H 6.544003 6.334314 4.961005 4.305877 0.000000 41 H 4.112140 4.802419 4.302584 4.959761 2.479378 42 H 2.678938 7.081667 8.486308 10.395740 8.888301 43 H 3.316437 6.049717 7.677443 9.786853 9.042410 41 42 43 41 H 0.000000 42 H 6.525197 0.000000 43 H 6.673739 1.782281 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149778 0.0583448 0.0552110 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4233958653 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-76523.chk" B after Tr= 0.000027 -0.000016 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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 745. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1739 548. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 745. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 2176 1844. Error on total polarization charges = 0.00859 SCF Done: E(RAPF) = -1753.54146661 A.U. after 5 cycles NFock= 5 Conv=0.26D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000406 0.000000027 0.000000072 2 9 -0.000001163 -0.000000423 0.000000537 3 9 -0.000000744 0.000000001 -0.000000252 4 8 -0.000000238 -0.000000018 -0.000000082 5 1 -0.000000208 -0.000000079 0.000000142 6 7 -0.000000994 0.000000148 -0.000000596 7 7 -0.000000997 0.000000185 -0.000000651 8 7 -0.000000703 0.000000121 -0.000000581 9 7 0.000000404 -0.000000002 0.000000025 10 7 0.000001804 0.000000030 0.000000455 11 6 -0.000001176 0.000000211 -0.000000634 12 6 -0.000000708 0.000000147 -0.000000544 13 6 -0.000000489 0.000000157 -0.000000453 14 6 -0.000000355 0.000000057 -0.000000125 15 6 -0.000000626 -0.000000107 0.000000068 16 6 -0.000000790 -0.000000184 0.000000197 17 6 -0.000001087 -0.000000344 0.000000350 18 6 -0.000001204 -0.000000337 0.000000320 19 6 -0.000001055 -0.000000166 0.000000168 20 6 -0.000000820 -0.000000089 -0.000000051 21 6 -0.000000132 -0.000000014 -0.000000125 22 6 0.000000197 0.000000077 0.000000025 23 6 0.000000754 0.000000049 0.000000124 24 6 0.000000669 0.000000023 0.000000185 25 6 0.000000940 0.000000037 0.000000200 26 6 0.000001272 0.000000045 0.000000231 27 6 0.000001486 0.000000081 0.000000360 28 6 0.000001394 0.000000015 0.000000308 29 6 0.000001045 0.000000012 0.000000287 30 6 0.000000842 -0.000000026 0.000000191 31 6 0.000001618 0.000000019 0.000000379 32 1 -0.000001428 0.000000149 -0.000000715 33 1 -0.000000487 0.000000187 -0.000000495 34 1 -0.000000688 -0.000000217 0.000000263 35 1 -0.000001418 -0.000000411 0.000000460 36 1 -0.000000203 0.000000035 -0.000000130 37 1 0.000000979 0.000000022 0.000000210 38 1 0.000001350 0.000000047 0.000000273 39 1 0.000001742 0.000000049 0.000000387 40 1 0.000000980 -0.000000003 0.000000259 41 1 0.000000580 0.000000010 0.000000140 42 1 -0.000000528 0.000000213 -0.000000591 43 1 -0.000000221 0.000000267 -0.000000593 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001804 RMS 0.000000603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000050 RMS 0.000000014 Search for a local minimum. Step number 33 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 33 DE= -7.28D-12 DEPred=-1.21D-12 R= 6.00D+00 Trust test= 6.00D+00 RLast= 6.14D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00057 0.00307 0.00466 0.00592 0.00955 Eigenvalues --- 0.01205 0.01502 0.01528 0.01707 0.01785 Eigenvalues --- 0.01811 0.01859 0.01882 0.02018 0.02063 Eigenvalues --- 0.02064 0.02108 0.02127 0.02132 0.02169 Eigenvalues --- 0.02170 0.02175 0.02200 0.02206 0.02232 Eigenvalues --- 0.02292 0.02351 0.02395 0.02475 0.02508 Eigenvalues --- 0.02548 0.03851 0.04711 0.04792 0.05513 Eigenvalues --- 0.05830 0.06292 0.06533 0.07190 0.07364 Eigenvalues --- 0.07876 0.08354 0.09402 0.12049 0.12786 Eigenvalues --- 0.15373 0.15709 0.15809 0.15941 0.15950 Eigenvalues --- 0.15987 0.16002 0.16005 0.16019 0.16121 Eigenvalues --- 0.16227 0.16546 0.18739 0.20744 0.22042 Eigenvalues --- 0.22647 0.22955 0.23255 0.23606 0.23760 Eigenvalues --- 0.23911 0.24257 0.24349 0.24730 0.24944 Eigenvalues --- 0.25081 0.25146 0.25351 0.25824 0.26102 Eigenvalues --- 0.27270 0.28199 0.32101 0.32965 0.34213 Eigenvalues --- 0.34395 0.34683 0.34956 0.35189 0.35314 Eigenvalues --- 0.35357 0.35374 0.35449 0.35534 0.35701 Eigenvalues --- 0.35804 0.35914 0.36257 0.36689 0.39555 Eigenvalues --- 0.40146 0.40813 0.41071 0.41791 0.42373 Eigenvalues --- 0.43001 0.43582 0.44543 0.45358 0.45540 Eigenvalues --- 0.46411 0.46467 0.46674 0.46817 0.48673 Eigenvalues --- 0.49167 0.51226 0.51476 0.51954 0.52152 Eigenvalues --- 0.53672 0.54200 0.54278 0.55331 0.56692 Eigenvalues --- 0.59903 0.65717 1.26337 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-3.08341858D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.73807319D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003838 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35171 -0.00000 0.00000 0.00000 0.00000 3.35171 R2 3.19143 -0.00000 0.00000 -0.00000 -0.00000 3.19143 R3 2.54395 0.00000 0.00000 0.00000 0.00000 2.54395 R4 2.58843 -0.00000 0.00000 0.00000 0.00000 2.58843 R5 1.82716 -0.00000 0.00000 -0.00000 -0.00000 1.82716 R6 2.66266 0.00000 0.00000 0.00000 0.00000 2.66266 R7 2.56906 0.00000 0.00000 0.00000 0.00000 2.56906 R8 2.49480 -0.00000 0.00000 -0.00000 -0.00000 2.49480 R9 2.55549 0.00000 0.00000 0.00000 0.00000 2.55550 R10 2.49586 -0.00000 0.00000 -0.00000 -0.00000 2.49586 R11 2.54658 -0.00000 0.00000 -0.00000 -0.00000 2.54658 R12 2.72388 0.00000 0.00000 0.00000 0.00000 2.72388 R13 2.53409 -0.00000 0.00000 0.00000 0.00000 2.53409 R14 2.53330 0.00000 0.00000 -0.00000 -0.00000 2.53330 R15 2.19714 0.00000 0.00000 0.00000 0.00000 2.19714 R16 2.04410 0.00000 0.00000 0.00000 0.00000 2.04410 R17 2.04139 -0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92773 -0.00000 0.00000 0.00000 0.00000 2.92773 R19 2.05594 0.00000 0.00000 0.00000 0.00000 2.05594 R20 2.06522 0.00000 0.00000 0.00000 0.00000 2.06522 R21 2.96134 -0.00000 0.00000 -0.00000 -0.00000 2.96134 R22 2.79193 -0.00000 0.00000 -0.00000 -0.00000 2.79193 R23 2.64311 0.00000 0.00000 -0.00000 -0.00000 2.64311 R24 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R25 2.62214 0.00000 0.00000 0.00000 0.00000 2.62214 R26 2.04746 0.00000 0.00000 -0.00000 -0.00000 2.04746 R27 2.64087 0.00000 0.00000 -0.00000 -0.00000 2.64087 R28 2.60852 0.00000 0.00000 0.00000 0.00000 2.60852 R29 2.05886 0.00000 0.00000 0.00000 0.00000 2.05886 R30 2.58381 -0.00000 0.00000 -0.00000 -0.00000 2.58381 R31 2.61470 -0.00000 0.00000 -0.00000 -0.00000 2.61470 R32 2.05049 0.00000 0.00000 -0.00000 -0.00000 2.05049 R33 2.64925 -0.00000 0.00000 -0.00000 -0.00000 2.64925 R34 2.04380 0.00000 0.00000 -0.00000 -0.00000 2.04380 R35 2.78098 -0.00000 0.00000 -0.00000 -0.00000 2.78098 R36 2.64897 -0.00000 0.00000 -0.00000 -0.00000 2.64897 R37 2.65011 -0.00000 0.00000 -0.00000 -0.00000 2.65011 R38 2.61927 0.00000 0.00000 0.00000 0.00000 2.61927 R39 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R40 2.64884 -0.00000 0.00000 -0.00000 -0.00000 2.64884 R41 2.04929 0.00000 0.00000 -0.00000 -0.00000 2.04929 R42 2.64986 -0.00000 0.00000 -0.00000 -0.00000 2.64986 R43 2.70227 -0.00000 0.00000 0.00000 0.00000 2.70227 R44 2.61788 0.00000 0.00000 0.00000 0.00000 2.61788 R45 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R46 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 A1 1.55408 0.00000 0.00000 -0.00000 -0.00000 1.55408 A2 1.90395 -0.00000 0.00000 -0.00000 -0.00000 1.90395 A3 1.78736 0.00000 0.00000 0.00000 0.00000 1.78736 A4 1.78522 -0.00000 0.00000 -0.00000 -0.00000 1.78522 A5 1.91534 0.00000 0.00000 0.00000 0.00000 1.91534 A6 2.11169 -0.00000 0.00000 -0.00000 -0.00000 2.11169 A7 2.25562 -0.00000 0.00000 -0.00000 -0.00000 2.25562 A8 1.95879 0.00000 0.00000 -0.00000 -0.00000 1.95879 A9 2.01111 -0.00000 0.00000 -0.00000 -0.00000 2.01111 A10 2.15108 -0.00000 0.00000 -0.00000 -0.00000 2.15108 A11 2.12097 0.00000 0.00000 0.00000 0.00000 2.12097 A12 1.92573 -0.00000 0.00000 -0.00000 -0.00000 1.92573 A13 2.21571 0.00000 0.00000 0.00000 0.00000 2.21571 A14 2.14175 -0.00000 0.00000 -0.00000 -0.00000 2.14175 A15 1.96064 -0.00000 0.00000 0.00000 0.00000 1.96064 A16 1.87780 -0.00000 0.00000 -0.00000 -0.00000 1.87780 A17 1.90825 0.00000 0.00000 -0.00000 -0.00000 1.90825 A18 1.92050 0.00000 0.00000 -0.00000 -0.00000 1.92050 A19 1.88329 0.00000 0.00000 0.00000 0.00000 1.88329 A20 1.91325 -0.00000 0.00000 -0.00000 -0.00000 1.91325 A21 1.83657 -0.00000 0.00000 -0.00000 -0.00000 1.83657 A22 1.95189 0.00000 0.00000 -0.00000 -0.00000 1.95189 A23 1.95713 0.00000 0.00000 -0.00000 -0.00000 1.95713 A24 1.93242 -0.00000 0.00000 -0.00000 -0.00000 1.93242 A25 1.93987 0.00000 0.00000 -0.00000 -0.00000 1.93987 A26 1.84811 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2.04205 A45 2.00983 0.00000 0.00000 0.00000 0.00000 2.00983 A46 1.96597 -0.00000 0.00000 0.00000 0.00000 1.96597 A47 2.19053 -0.00000 0.00000 -0.00000 -0.00000 2.19053 A48 2.12545 0.00000 0.00000 0.00000 0.00000 2.12545 A49 1.94827 0.00000 0.00000 -0.00000 -0.00000 1.94827 A50 2.09913 -0.00000 0.00000 0.00000 0.00000 2.09913 A51 2.23575 0.00000 0.00000 -0.00000 -0.00000 2.23575 A52 1.99761 -0.00000 0.00000 0.00000 0.00000 1.99761 A53 2.09658 0.00000 0.00000 0.00000 0.00000 2.09658 A54 2.18894 0.00000 0.00000 -0.00000 -0.00000 2.18894 A55 2.12328 -0.00000 0.00000 -0.00000 -0.00000 2.12328 A56 2.08081 0.00000 0.00000 0.00000 0.00000 2.08081 A57 2.07910 0.00000 0.00000 0.00000 0.00000 2.07910 A58 2.10587 -0.00000 0.00000 -0.00000 -0.00000 2.10587 A59 2.10805 0.00000 0.00000 -0.00000 -0.00000 2.10805 A60 2.06926 0.00000 0.00000 0.00000 0.00000 2.06926 A61 2.08989 -0.00000 0.00000 -0.00000 -0.00000 2.08989 A62 2.09968 0.00000 0.00000 0.00000 0.00000 2.09968 A63 2.09362 -0.00000 0.00000 -0.00000 -0.00000 2.09362 A64 2.09562 0.00000 0.00000 0.00000 0.00000 2.09562 A65 2.09272 -0.00000 0.00000 -0.00000 -0.00000 2.09272 A66 2.09485 0.00000 0.00000 -0.00000 -0.00000 2.09484 A67 2.08939 -0.00000 0.00000 -0.00000 -0.00000 2.08939 A68 2.09326 -0.00000 0.00000 0.00000 0.00000 2.09326 A69 2.10054 0.00000 0.00000 0.00000 0.00000 2.10054 A70 2.10651 0.00000 0.00000 -0.00000 -0.00000 2.10651 A71 2.07810 -0.00000 0.00000 0.00000 0.00000 2.07810 A72 2.09858 0.00000 0.00000 0.00000 0.00000 2.09858 A73 3.14116 0.00000 0.00000 0.00000 0.00000 3.14117 A74 3.14140 0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00601 -0.00000 0.00000 -0.00000 -0.00000 -0.00601 D2 3.08279 -0.00000 0.00000 -0.00000 -0.00000 3.08279 D3 0.00033 0.00000 0.00000 -0.00000 -0.00000 0.00033 D4 3.13428 0.00000 0.00000 -0.00001 -0.00001 3.13427 D5 -2.88653 0.00000 0.00000 -0.00000 -0.00000 -2.88654 D6 -0.78743 0.00000 0.00000 -0.00000 -0.00000 -0.78743 D7 1.28560 -0.00000 0.00000 -0.00000 -0.00000 1.28560 D8 0.00247 -0.00000 0.00000 -0.00000 -0.00000 0.00247 D9 3.13680 -0.00000 0.00000 -0.00000 -0.00000 3.13680 D10 -0.00473 0.00000 0.00000 0.00000 0.00000 -0.00473 D11 3.13787 -0.00000 0.00000 -0.00000 -0.00000 3.13787 D12 -0.00371 -0.00000 0.00000 0.00000 0.00000 -0.00371 D13 -3.11325 -0.00000 0.00000 -0.00000 -0.00000 -3.11325 D14 0.00075 0.00000 0.00000 -0.00000 -0.00000 0.00075 D15 -3.13372 0.00000 0.00000 -0.00000 -0.00000 -3.13372 D16 0.00561 0.00000 0.00000 -0.00000 -0.00000 0.00561 D17 -3.13694 0.00000 0.00000 0.00000 0.00000 -3.13694 D18 3.11173 0.00000 0.00000 0.00000 0.00000 3.11173 D19 -0.03082 0.00000 0.00000 0.00000 0.00000 -0.03082 D20 1.78400 0.00000 0.00000 0.00000 0.00000 1.78400 D21 -0.33229 0.00000 0.00000 0.00000 0.00000 -0.33229 D22 -2.40894 0.00000 0.00000 0.00000 0.00000 -2.40894 D23 -1.31864 0.00000 0.00000 -0.00000 -0.00000 -1.31864 D24 2.84825 0.00000 0.00000 0.00000 0.00000 2.84826 D25 0.77160 0.00000 0.00000 0.00000 0.00000 0.77160 D26 0.01022 0.00000 0.00000 0.00000 0.00000 0.01023 D27 -3.08082 0.00000 0.00000 0.00000 0.00000 -3.08082 D28 -0.01016 0.00000 0.00000 -0.00000 -0.00000 -0.01016 D29 3.14140 -0.00000 0.00000 0.00000 0.00000 3.14140 D30 1.13872 0.00000 0.00000 -0.00000 -0.00000 1.13872 D31 -0.97318 -0.00000 0.00000 -0.00000 -0.00000 -0.97318 D32 -3.02213 0.00000 0.00000 -0.00000 -0.00000 -3.02214 D33 -3.05283 -0.00000 0.00000 -0.00000 -0.00000 -3.05283 D34 1.11845 -0.00000 0.00000 -0.00000 -0.00000 1.11845 D35 -0.93050 -0.00000 0.00000 -0.00000 -0.00000 -0.93051 D36 -0.96598 0.00000 0.00000 -0.00000 -0.00000 -0.96598 D37 -3.07789 -0.00000 0.00000 -0.00000 -0.00000 -3.07789 D38 1.15634 0.00000 0.00000 -0.00000 -0.00000 1.15634 D39 -0.04641 0.00000 0.00000 -0.00000 -0.00000 -0.04641 D40 -3.13060 0.00000 0.00000 -0.00000 -0.00000 -3.13060 D41 1.99573 -0.00000 0.00000 -0.00000 -0.00000 1.99573 D42 -1.08846 -0.00000 0.00000 -0.00000 -0.00000 -1.08846 D43 -2.18300 0.00000 0.00000 -0.00000 -0.00000 -2.18300 D44 1.01599 0.00000 0.00000 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D63 -3.11008 0.00000 0.00000 0.00000 0.00000 -3.11008 D64 0.09293 0.00000 0.00000 -0.00000 -0.00000 0.09293 D65 0.09039 0.00000 0.00000 -0.00000 -0.00000 0.09039 D66 -2.98977 0.00000 0.00000 -0.00000 -0.00000 -2.98978 D67 -0.03950 0.00000 0.00000 0.00000 0.00000 -0.03950 D68 3.03772 0.00000 0.00000 0.00000 0.00000 3.03772 D69 3.05696 0.00000 0.00000 0.00000 0.00000 3.05696 D70 -0.04207 -0.00000 0.00000 0.00000 0.00000 -0.04207 D71 0.07943 0.00000 0.00000 -0.00000 -0.00000 0.07943 D72 -3.11948 0.00000 0.00000 -0.00000 -0.00000 -3.11948 D73 -3.07084 0.00000 0.00000 -0.00000 -0.00000 -3.07084 D74 0.01344 0.00000 0.00000 -0.00000 -0.00000 0.01343 D75 0.00547 -0.00000 0.00000 0.00000 0.00000 0.00548 D76 3.13649 -0.00000 0.00000 -0.00000 -0.00000 3.13649 D77 -3.12772 -0.00000 0.00000 0.00001 0.00001 -3.12772 D78 0.00329 0.00000 0.00000 0.00000 0.00000 0.00330 D79 -3.07995 0.00000 0.00000 0.00006 0.00006 -3.07989 D80 0.06166 0.00000 0.00000 0.00006 0.00006 0.06171 D81 0.07278 0.00000 0.00000 0.00006 0.00006 0.07284 D82 -3.06880 0.00000 0.00000 0.00006 0.00006 -3.06874 D83 -3.13895 -0.00000 0.00000 0.00000 0.00000 -3.13895 D84 0.00805 0.00000 0.00000 0.00001 0.00001 0.00805 D85 0.00263 -0.00000 0.00000 0.00000 0.00000 0.00263 D86 -3.13355 0.00000 0.00000 0.00001 0.00001 -3.13355 D87 3.13923 -0.00000 0.00000 -0.00000 -0.00000 3.13923 D88 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D89 -0.00236 -0.00000 0.00000 -0.00000 -0.00000 -0.00236 D90 3.14038 0.00000 0.00000 -0.00000 -0.00000 3.14038 D91 -0.00097 0.00000 0.00000 -0.00000 -0.00000 -0.00097 D92 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D93 3.13534 -0.00000 0.00000 -0.00001 -0.00001 3.13533 D94 -0.00444 -0.00000 0.00000 -0.00000 -0.00000 -0.00445 D95 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D96 3.14129 -0.00000 0.00000 0.00000 0.00000 3.14129 D97 3.13878 -0.00000 0.00000 -0.00000 -0.00000 3.13878 D98 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00211 D99 0.00127 -0.00000 0.00000 0.00000 0.00000 0.00127 D100 -3.14101 -0.00000 0.00000 0.00000 0.00000 -3.14101 D101 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D102 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D103 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D104 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D105 -3.14048 0.00000 0.00000 0.00000 0.00000 -3.14048 D106 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000236 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-4.632777D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189119 5.348776 7.722800 2 9 0 -0.345428 7.423384 1.452400 3 9 0 2.948274 10.165692 4.809974 4 8 0 2.718531 5.927428 5.037917 5 1 0 1.770797 5.741469 4.992156 6 7 0 5.181581 6.079621 1.631568 7 7 0 4.919069 8.144125 2.521562 8 7 0 4.750290 7.192599 3.467528 9 7 0 1.878812 7.720683 8.749003 10 7 0 -0.095694 9.158459 15.950905 11 6 0 5.175234 7.425969 1.443131 12 6 0 4.906183 5.971958 2.918221 13 6 0 4.411837 7.545786 4.823399 14 6 0 2.910779 7.319999 5.133460 15 6 0 2.010852 8.103655 4.117714 16 6 0 1.194631 7.402376 3.224253 17 6 0 0.434511 8.112702 2.306094 18 6 0 0.409013 9.509912 2.294818 19 6 0 1.248562 10.186711 3.156513 20 6 0 2.045484 9.496295 4.026993 21 6 0 2.558663 7.840120 6.470723 22 6 0 2.200615 7.117795 7.595227 23 6 0 1.755477 5.497124 9.348256 24 6 0 1.636423 6.840597 9.730744 25 6 0 1.267195 7.315451 11.073830 26 6 0 1.078120 6.427463 12.141868 27 6 0 0.727460 6.897146 13.397892 28 6 0 0.560998 8.273575 13.604079 29 6 0 0.749983 9.170864 12.543207 30 6 0 1.100034 8.690660 11.291811 31 6 0 0.198900 8.761898 14.898400 32 1 0 5.370852 7.891871 0.486719 33 1 0 4.811327 5.058990 3.487825 34 1 0 1.176815 6.319837 3.183095 35 1 0 -0.311554 10.012486 1.650447 36 1 0 2.570864 8.917494 6.599151 37 1 0 1.598812 4.614577 9.953463 38 1 0 1.207671 5.359290 12.005249 39 1 0 0.583394 6.205101 14.220278 40 1 0 0.621134 10.235500 12.705339 41 1 0 1.247608 9.376692 10.465407 42 1 0 4.667945 8.593797 4.963857 43 1 0 4.993828 6.930073 5.513722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.074309 0.000000 3 F 5.680101 5.444449 0.000000 4 O 2.797089 4.947895 4.250603 0.000000 5 H 2.790272 4.453888 4.581854 0.966889 0.000000 6 N 6.825838 5.690837 5.637899 4.206304 4.800140 7 N 6.505342 5.420102 3.634226 4.011005 4.667784 8 N 5.297793 5.484556 3.726756 2.862661 3.647965 9 N 2.602946 7.633876 4.757916 4.206311 4.247688 10 N 9.350710 14.604092 11.593127 11.724023 11.629866 11 C 7.257125 5.520671 4.878634 4.604727 5.198395 12 C 5.554707 5.642223 4.999955 3.046460 3.766295 13 C 4.263080 5.831825 3.001017 2.352103 3.202988 14 C 3.333346 4.915666 2.864266 1.409021 1.952250 15 C 4.540681 3.621978 2.368539 2.466485 2.530256 16 C 5.044125 2.347698 3.636715 2.790541 2.493202 17 C 6.329190 1.346201 4.099170 4.177922 3.824047 18 C 7.067306 2.373278 3.633718 5.068792 4.830243 19 C 6.718723 3.616736 2.371370 4.882825 4.837612 20 C 5.557116 4.079454 1.369738 3.769850 3.886606 21 C 2.812660 5.813001 2.884123 2.395178 2.685373 22 C 1.773651 6.656579 4.195986 2.867934 2.975735 23 C 1.688834 8.394571 6.619236 4.437528 4.362975 24 C 2.561805 8.532195 6.082037 4.901781 4.866246 25 C 3.993390 9.756235 7.084193 6.361228 6.302206 26 C 4.682527 10.829732 8.439698 7.308016 7.215870 27 C 6.061401 12.005116 9.453451 8.648346 8.548716 28 C 6.767176 12.215062 9.306743 9.139938 9.057615 29 C 6.317896 11.280941 8.100929 8.409782 8.355907 30 C 5.009206 10.025436 6.899704 7.026106 6.988083 31 C 8.191436 13.523418 10.550167 10.564652 10.475091 32 H 8.303711 5.816174 5.452494 5.622033 6.154964 33 H 4.989485 6.027059 5.594413 2.745317 3.460291 34 H 4.751488 2.555454 4.536012 2.443612 1.989981 35 H 8.054628 2.596886 4.542308 6.110979 5.809026 36 H 3.760860 6.101325 2.213954 3.376352 3.648242 37 H 2.421440 9.161743 7.687093 5.209600 5.090583 38 H 4.393487 10.864402 8.826278 7.151866 7.046038 39 H 6.747509 12.859457 10.480113 9.431419 9.315746 40 H 7.152926 11.639196 8.231478 9.041455 9.000624 41 H 4.963109 9.358818 5.958078 6.596869 6.591286 42 H 4.928134 6.231702 2.334910 3.303820 4.065715 43 H 3.904730 6.726467 3.892144 2.531535 3.474585 6 7 8 9 10 6 N 0.000000 7 N 2.263444 0.000000 8 N 2.189859 1.352310 0.000000 9 N 8.016187 6.942874 6.034752 0.000000 10 N 15.568310 14.370942 13.534506 7.604818 0.000000 11 C 1.359486 1.320751 2.081640 8.020538 15.532537 12 C 1.320194 2.208125 1.347593 6.798606 14.318639 13 C 3.595822 2.431820 1.441415 4.675166 12.113626 14 C 4.354116 3.396237 2.485027 3.781224 11.376991 15 C 4.509008 3.317690 2.959271 4.648972 12.065428 16 C 4.492449 3.862048 3.570141 5.576046 12.911872 17 C 5.207982 4.489842 4.563055 6.614437 13.695094 18 C 5.914743 4.717774 5.058841 6.856979 13.669929 19 C 5.887468 4.248287 4.617742 6.144466 12.905843 20 C 5.219849 3.514566 3.596664 5.047570 12.119342 21 C 5.778968 4.610835 3.773816 2.380552 9.932647 22 C 6.747533 5.846830 4.852251 1.340981 8.902510 23 C 8.463142 7.976132 6.813699 2.306193 7.773492 24 C 8.873775 8.027904 7.003423 1.340566 6.860256 25 C 10.295922 9.336175 8.366772 2.437849 5.388878 26 C 11.288304 10.500006 9.450632 3.718206 4.831660 27 C 12.607694 11.722590 10.718329 4.859629 3.508417 28 C 13.019379 11.909312 11.021267 5.061036 2.592654 29 C 12.176154 10.902699 10.113552 4.215835 3.511086 30 C 10.807259 9.581284 8.762874 2.830764 4.832779 31 C 14.423264 13.260760 12.403333 6.459204 1.162675 32 H 2.151918 2.099601 3.123988 8.971566 16.450788 33 H 2.150458 3.234708 2.134578 6.585154 14.007600 34 H 4.301521 4.215462 3.689491 5.782258 13.141310 35 H 6.755909 5.622191 6.072546 7.774289 14.327562 36 H 6.288581 4.768533 4.187150 2.556004 9.727481 37 H 9.178046 8.872146 7.658026 3.343204 7.712815 38 H 11.132120 10.557940 9.423579 4.077958 5.630332 39 H 13.402787 12.626078 11.574101 5.823225 3.489778 40 H 12.676648 11.249685 10.566282 4.853725 3.493931 41 H 10.216826 8.837619 8.124614 2.467149 5.651794 42 H 4.205836 2.496012 2.051618 4.782146 11.988591 43 H 3.978649 3.229943 2.077291 4.560201 11.823862 11 12 13 14 15 11 C 0.000000 12 C 2.088643 0.000000 13 C 3.467470 2.520123 0.000000 14 C 4.330995 3.272023 1.549288 0.000000 15 C 4.198330 3.790232 2.563969 1.567075 0.000000 16 C 4.360982 3.989407 3.595587 2.568467 1.398672 17 C 4.867316 4.995331 4.741027 3.841130 2.401438 18 C 5.271153 5.755891 5.125827 4.371778 2.804710 19 C 5.096678 5.585617 4.445143 3.858669 2.417460 20 C 4.556087 4.672678 3.168339 2.590226 1.396021 21 C 5.682838 4.649855 2.496910 1.477425 2.430267 22 C 6.840440 5.523353 3.571514 2.570120 3.619534 23 C 8.826448 7.176195 5.632726 4.735198 5.849597 24 C 9.030525 7.606335 5.681747 4.794666 5.765554 25 C 10.394006 9.031122 7.000694 6.163553 7.040017 26 C 11.499841 9.996861 8.119379 7.298839 8.250252 27 C 12.766310 11.319948 9.355068 8.558419 9.445870 28 C 13.034503 11.762892 9.615559 8.842068 9.598024 29 C 12.076391 10.961175 8.697442 7.937197 8.585899 30 C 10.733276 9.591409 7.356571 6.563749 7.255469 31 C 14.408084 13.170686 10.987875 10.236572 10.951695 32 H 1.081690 3.132760 4.454916 5.288781 4.951624 33 H 3.148936 1.080258 2.850878 3.381177 4.184424 34 H 4.498707 3.754911 3.828696 2.794794 2.179711 35 H 6.069423 6.719963 6.201827 5.455666 3.889038 36 H 5.965898 5.261098 2.902423 2.194490 2.670857 37 H 9.649895 7.891503 6.543902 5.680932 6.811711 38 H 11.470443 9.829976 8.162501 7.346185 8.389866 39 H 13.631985 12.102783 10.235026 9.446162 10.378051 40 H 12.468786 11.503352 9.150353 8.430657 8.956750 41 H 10.031602 9.051928 6.722857 5.951956 6.518923 42 H 3.743886 3.333980 1.087955 2.176915 2.831314 43 H 4.104697 2.768085 1.092869 2.153076 3.496324 16 17 18 19 20 16 C 0.000000 17 C 1.387574 0.000000 18 C 2.433671 1.397488 0.000000 19 C 2.785681 2.384828 1.380369 0.000000 20 C 2.398508 2.733324 2.382992 1.367295 0.000000 21 C 3.548488 4.682997 4.984715 4.266947 2.996345 22 C 4.494263 5.664265 6.084932 5.479674 4.291110 23 C 6.438008 7.627467 8.225960 7.783757 6.662831 24 C 6.545624 7.628124 7.995297 7.386976 6.304985 25 C 7.850394 8.843199 9.089730 8.421900 7.417528 26 C 8.971505 9.999837 10.339904 9.741541 8.729532 27 C 10.196884 11.162051 11.410794 10.769338 9.813589 28 C 10.435577 11.299838 11.377654 10.643518 9.768281 29 C 9.495692 10.296491 10.259664 9.454658 8.620333 30 C 8.170319 9.028847 9.060606 8.273047 7.370245 31 C 11.795147 12.611231 12.627508 11.874502 11.051548 32 H 5.017422 5.265582 5.523325 5.421011 5.115250 33 H 4.317571 5.466092 6.372938 6.252726 5.256450 34 H 1.083467 2.129440 3.399285 3.867631 3.399505 35 H 3.399726 2.143750 1.089501 2.175443 3.386747 36 H 3.947092 4.862308 4.853024 3.900148 2.688314 37 H 7.295029 8.489684 9.167048 8.796015 7.691146 38 H 9.015556 10.112006 10.590467 10.079970 9.026035 39 H 11.077890 12.066851 12.376138 11.777206 10.810769 40 H 9.911936 10.615338 10.437932 9.569542 8.825468 41 H 7.505667 8.296577 8.214592 7.353643 6.488766 42 H 4.063203 5.021666 5.108967 4.182828 2.927374 43 H 4.460789 5.698673 6.167450 5.494465 4.181936 21 22 23 24 25 21 C 0.000000 22 C 1.383641 0.000000 23 C 3.796701 2.428545 0.000000 24 C 3.532324 2.226114 1.401924 0.000000 25 C 4.809549 3.607079 2.553887 1.471630 0.000000 26 C 6.029055 4.733762 3.021360 2.509164 1.401777 27 C 7.226907 5.990809 4.406408 3.778544 2.422305 28 C 7.420466 6.334861 5.219912 4.267633 2.796225 29 C 6.474355 5.549949 4.971428 3.758440 2.422630 30 C 5.108220 4.165323 3.795482 2.479390 1.402376 31 C 8.800222 7.748953 6.624634 5.697591 4.226204 32 H 6.612063 7.821795 9.865728 10.025125 11.369221 33 H 4.659062 5.284435 6.623808 7.226906 8.671791 34 H 3.876759 4.599110 6.246672 6.584386 7.953811 35 H 6.016010 7.073234 9.160642 8.896442 9.928071 36 H 1.085070 2.090016 4.463335 3.872151 4.928371 37 H 4.843028 3.491353 1.081531 2.237451 2.942773 38 H 6.213749 4.850420 2.716377 2.747995 2.167406 39 H 8.162756 6.880386 5.060792 4.654959 3.405965 40 H 6.954301 6.190968 5.916835 4.626488 3.406743 41 H 4.476318 3.774754 4.069030 2.668836 2.149251 42 H 2.699581 3.897487 6.106947 5.914984 7.108518 43 H 2.770210 3.488545 5.219570 5.391052 6.704559 26 27 28 29 30 26 C 0.000000 27 C 1.386059 0.000000 28 C 2.411142 1.401706 0.000000 29 C 2.791952 2.429154 1.402245 0.000000 30 C 2.417672 2.791251 2.410622 1.385324 0.000000 31 C 3.717672 2.451163 1.429980 2.453136 3.718144 32 H 12.506580 13.756779 13.976606 12.974867 11.645942 33 H 9.523761 10.875027 11.434047 10.742531 9.373629 34 H 8.959964 10.240961 10.620416 9.793990 8.448549 35 H 11.173787 12.197842 12.110924 10.976676 9.833398 36 H 6.257016 7.328221 7.315955 6.221865 4.922992 37 H 2.889082 4.222969 5.271842 5.309147 4.319075 38 H 1.084639 2.129568 3.386369 3.876464 3.408607 39 H 2.148019 1.084435 2.158423 3.411169 3.875673 40 H 3.876529 3.411091 2.158819 1.084591 2.148007 41 H 3.396646 3.875329 3.396993 2.146451 1.084142 42 H 8.312863 9.462505 9.571989 8.551607 7.265148 43 H 7.714772 8.964548 9.322492 8.511465 7.186628 31 32 33 34 35 31 C 0.000000 32 H 15.336316 0.000000 33 H 12.852518 4.164724 0.000000 34 H 12.007013 5.227971 3.859050 0.000000 35 H 13.316636 6.175841 7.359144 4.266135 0.000000 36 H 8.632957 6.801005 5.439493 4.512276 5.830696 37 H 6.603971 10.704587 7.233410 6.994560 10.085980 38 H 4.578830 12.506901 9.253271 8.874345 11.453480 39 H 2.672994 14.641571 11.592003 11.053720 13.164261 40 H 2.675687 13.317173 11.371743 10.310884 11.096408 41 H 4.596650 10.898626 8.945909 7.898192 8.974338 42 H 10.894758 4.586016 3.833287 4.531004 6.147096 43 H 10.696686 5.132053 2.763787 4.513735 7.250741 36 37 38 39 40 36 H 0.000000 37 H 5.541785 0.000000 38 H 6.614001 2.217525 0.000000 39 H 8.329987 4.665464 2.451830 0.000000 40 H 6.544014 6.334307 4.961005 4.305877 0.000000 41 H 4.112153 4.802413 4.302584 4.959761 2.479378 42 H 2.678940 7.081662 8.486267 10.395708 8.888330 43 H 3.316437 6.049707 7.677387 9.786809 9.042436 41 42 43 41 H 0.000000 42 H 6.525234 0.000000 43 H 6.673776 1.782281 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149780 0.0583448 0.0552109 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4232294402 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-76523.chk" B after Tr= -0.000054 0.000031 -0.000017 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 468. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 768 620. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 468. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2509 1717. Error on total polarization charges = 0.00859 SCF Done: E(RAPF) = -1753.54146661 A.U. after 3 cycles NFock= 3 Conv=0.84D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000420 -0.000000011 0.000000086 2 9 -0.000001149 -0.000000404 0.000000583 3 9 -0.000000635 0.000000099 -0.000000173 4 8 -0.000000200 0.000000012 -0.000000056 5 1 -0.000000277 -0.000000121 0.000000129 6 7 -0.000000953 0.000000195 -0.000000669 7 7 -0.000001030 0.000000134 -0.000000579 8 7 -0.000000693 0.000000209 -0.000000524 9 7 0.000000367 0.000000031 0.000000068 10 7 0.000001830 -0.000000003 0.000000368 11 6 -0.000001180 0.000000095 -0.000000651 12 6 -0.000000743 0.000000219 -0.000000575 13 6 -0.000000472 0.000000146 -0.000000522 14 6 -0.000000281 0.000000100 -0.000000264 15 6 -0.000000667 -0.000000270 0.000000057 16 6 -0.000000785 -0.000000177 0.000000205 17 6 -0.000001022 -0.000000227 0.000000365 18 6 -0.000001171 -0.000000296 0.000000385 19 6 -0.000001210 -0.000000304 -0.000000002 20 6 -0.000000913 -0.000000077 -0.000000096 21 6 -0.000000114 0.000000036 -0.000000156 22 6 0.000000146 -0.000000009 0.000000130 23 6 0.000000757 0.000000044 0.000000132 24 6 0.000000717 -0.000000001 0.000000124 25 6 0.000000928 0.000000030 0.000000202 26 6 0.000001260 0.000000049 0.000000215 27 6 0.000001494 -0.000000186 0.000000275 28 6 0.000001424 -0.000000047 0.000000217 29 6 0.000001119 0.000000155 0.000000090 30 6 0.000000877 -0.000000034 0.000000135 31 6 0.000001493 0.000000188 0.000000817 32 1 -0.000001434 0.000000146 -0.000000701 33 1 -0.000000482 0.000000158 -0.000000490 34 1 -0.000000683 -0.000000209 0.000000252 35 1 -0.000001372 -0.000000434 0.000000508 36 1 -0.000000208 0.000000076 -0.000000114 37 1 0.000000972 0.000000045 0.000000193 38 1 0.000001312 0.000000059 0.000000284 39 1 0.000001705 0.000000044 0.000000423 40 1 0.000000997 0.000000057 0.000000301 41 1 0.000000608 0.000000010 0.000000177 42 1 -0.000000533 0.000000216 -0.000000571 43 1 -0.000000220 0.000000257 -0.000000577 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001830 RMS 0.000000606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000382 RMS 0.000000052 Search for a local minimum. Step number 34 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 34 DE= -1.50D-11 DEPred=-4.63D-12 R= 3.24D+00 Trust test= 3.24D+00 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00045 0.00332 0.00466 0.00611 0.00958 Eigenvalues --- 0.01200 0.01507 0.01530 0.01708 0.01785 Eigenvalues --- 0.01803 0.01824 0.01911 0.02020 0.02063 Eigenvalues --- 0.02064 0.02125 0.02127 0.02135 0.02169 Eigenvalues --- 0.02170 0.02177 0.02201 0.02208 0.02248 Eigenvalues --- 0.02304 0.02353 0.02403 0.02475 0.02510 Eigenvalues --- 0.02546 0.03856 0.04723 0.04795 0.05513 Eigenvalues --- 0.05856 0.06255 0.06538 0.07312 0.07374 Eigenvalues --- 0.07886 0.08355 0.09414 0.12087 0.12795 Eigenvalues --- 0.15397 0.15705 0.15832 0.15937 0.15951 Eigenvalues --- 0.15988 0.16005 0.16007 0.16021 0.16120 Eigenvalues --- 0.16237 0.16561 0.18804 0.20740 0.22042 Eigenvalues --- 0.22649 0.22971 0.23269 0.23595 0.23759 Eigenvalues --- 0.23924 0.24262 0.24363 0.24747 0.24940 Eigenvalues --- 0.25082 0.25151 0.25371 0.25822 0.26115 Eigenvalues --- 0.27288 0.28219 0.32128 0.32981 0.34241 Eigenvalues --- 0.34403 0.34672 0.34959 0.35188 0.35317 Eigenvalues --- 0.35351 0.35369 0.35448 0.35535 0.35708 Eigenvalues --- 0.35805 0.35915 0.36291 0.36691 0.39537 Eigenvalues --- 0.40211 0.40589 0.41186 0.41788 0.42374 Eigenvalues --- 0.43007 0.43563 0.44523 0.45371 0.45550 Eigenvalues --- 0.46415 0.46467 0.46678 0.46815 0.48686 Eigenvalues --- 0.49153 0.51186 0.51442 0.52012 0.52146 Eigenvalues --- 0.53548 0.54215 0.54343 0.55332 0.56693 Eigenvalues --- 0.59914 0.65776 1.26313 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-4.06339931D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.21176 0.78824 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003046 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35171 0.00000 -0.00000 0.00000 -0.00000 3.35171 R2 3.19143 -0.00000 0.00000 -0.00000 0.00000 3.19143 R3 2.54395 -0.00000 -0.00000 -0.00000 -0.00000 2.54395 R4 2.58843 0.00000 -0.00000 0.00000 -0.00000 2.58843 R5 1.82716 0.00000 0.00000 -0.00000 -0.00000 1.82715 R6 2.66266 0.00000 -0.00000 0.00000 0.00000 2.66266 R7 2.56906 -0.00000 -0.00000 0.00000 -0.00000 2.56906 R8 2.49480 0.00000 0.00000 0.00000 0.00000 2.49480 R9 2.55550 -0.00000 -0.00000 0.00000 -0.00000 2.55550 R10 2.49586 0.00000 0.00000 -0.00000 0.00000 2.49586 R11 2.54658 0.00000 0.00000 -0.00000 -0.00000 2.54658 R12 2.72388 -0.00000 -0.00000 0.00000 0.00000 2.72388 R13 2.53409 -0.00000 -0.00000 -0.00000 -0.00000 2.53409 R14 2.53330 -0.00000 0.00000 0.00000 0.00000 2.53330 R15 2.19714 -0.00000 -0.00000 -0.00000 -0.00000 2.19714 R16 2.04410 -0.00000 -0.00000 0.00000 -0.00000 2.04410 R17 2.04139 0.00000 -0.00000 0.00000 -0.00000 2.04139 R18 2.92773 -0.00000 -0.00000 -0.00000 -0.00000 2.92773 R19 2.05594 0.00000 -0.00000 0.00000 -0.00000 2.05594 R20 2.06522 0.00000 -0.00000 0.00000 0.00000 2.06522 R21 2.96134 -0.00000 0.00000 -0.00000 0.00000 2.96134 R22 2.79193 0.00000 0.00000 -0.00000 -0.00000 2.79193 R23 2.64311 -0.00000 0.00000 0.00000 0.00000 2.64311 R24 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R25 2.62214 -0.00000 -0.00000 -0.00000 -0.00000 2.62214 R26 2.04746 -0.00000 0.00000 0.00000 0.00000 2.04746 R27 2.64087 -0.00000 0.00000 0.00000 0.00000 2.64087 R28 2.60852 -0.00000 -0.00000 0.00000 -0.00000 2.60852 R29 2.05886 -0.00000 -0.00000 0.00000 -0.00000 2.05886 R30 2.58381 0.00000 0.00000 -0.00000 0.00000 2.58381 R31 2.61470 0.00000 0.00000 0.00000 0.00000 2.61470 R32 2.05049 0.00000 0.00000 0.00000 0.00000 2.05049 R33 2.64925 -0.00000 0.00000 -0.00000 0.00000 2.64925 R34 2.04380 -0.00000 0.00000 -0.00000 0.00000 2.04380 R35 2.78098 0.00000 0.00000 -0.00000 0.00000 2.78098 R36 2.64897 0.00000 0.00000 -0.00000 0.00000 2.64897 R37 2.65011 0.00000 0.00000 -0.00000 0.00000 2.65011 R38 2.61927 0.00000 -0.00000 0.00000 -0.00000 2.61927 R39 2.04967 -0.00000 -0.00000 -0.00000 -0.00000 2.04967 R40 2.64884 0.00000 0.00000 0.00000 0.00000 2.64884 R41 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R42 2.64986 0.00000 0.00000 0.00000 0.00000 2.64986 R43 2.70227 0.00000 -0.00000 0.00000 0.00000 2.70227 R44 2.61788 0.00000 -0.00000 0.00000 -0.00000 2.61788 R45 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R46 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 A1 1.55408 -0.00000 0.00000 -0.00000 0.00000 1.55408 A2 1.90395 0.00000 0.00000 -0.00000 0.00000 1.90395 A3 1.78736 -0.00000 -0.00000 0.00000 -0.00000 1.78736 A4 1.78522 0.00000 0.00000 -0.00000 -0.00000 1.78522 A5 1.91534 -0.00000 -0.00000 0.00000 -0.00000 1.91534 A6 2.11169 -0.00000 0.00000 -0.00000 -0.00000 2.11169 A7 2.25562 0.00000 0.00000 0.00000 0.00000 2.25562 A8 1.95879 -0.00000 0.00000 0.00000 0.00000 1.95879 A9 2.01111 0.00000 0.00000 0.00000 0.00000 2.01111 A10 2.15108 -0.00000 0.00000 -0.00000 -0.00000 2.15108 A11 2.12097 -0.00000 -0.00000 0.00000 -0.00000 2.12097 A12 1.92573 0.00000 0.00000 -0.00000 0.00000 1.92573 A13 2.21571 -0.00000 -0.00000 0.00000 -0.00000 2.21571 A14 2.14175 -0.00000 0.00000 -0.00000 0.00000 2.14175 A15 1.96064 0.00000 -0.00000 -0.00000 -0.00000 1.96064 A16 1.87780 -0.00000 0.00000 -0.00000 -0.00000 1.87780 A17 1.90825 0.00000 0.00000 0.00000 0.00000 1.90825 A18 1.92050 -0.00000 0.00000 0.00000 0.00000 1.92050 A19 1.88329 0.00000 -0.00000 0.00000 -0.00000 1.88329 A20 1.91325 -0.00000 0.00000 -0.00000 -0.00000 1.91325 A21 1.83657 0.00000 0.00000 -0.00000 0.00000 1.83657 A22 1.95189 -0.00000 0.00000 0.00000 0.00000 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0.07352 D59 3.14095 0.00000 0.00000 -0.00000 0.00000 3.14095 D60 -0.05873 -0.00000 -0.00000 -0.00000 -0.00000 -0.05873 D61 0.06076 -0.00000 0.00000 -0.00000 0.00000 0.06076 D62 -3.13892 -0.00000 -0.00000 -0.00000 -0.00000 -3.13892 D63 -3.11008 -0.00000 -0.00000 0.00000 0.00000 -3.11008 D64 0.09293 -0.00000 0.00000 0.00000 0.00000 0.09294 D65 0.09039 0.00000 0.00000 0.00000 0.00000 0.09039 D66 -2.98978 0.00000 0.00000 0.00000 0.00000 -2.98977 D67 -0.03950 -0.00000 -0.00000 -0.00000 -0.00000 -0.03950 D68 3.03772 -0.00000 -0.00000 -0.00000 -0.00000 3.03772 D69 3.05696 0.00000 -0.00000 -0.00000 -0.00000 3.05696 D70 -0.04207 -0.00000 -0.00000 -0.00000 -0.00000 -0.04207 D71 0.07943 -0.00000 0.00000 0.00000 0.00000 0.07943 D72 -3.11948 -0.00000 0.00000 0.00000 0.00000 -3.11948 D73 -3.07084 -0.00000 0.00000 0.00000 0.00000 -3.07084 D74 0.01343 -0.00000 0.00000 0.00000 0.00000 0.01344 D75 0.00548 0.00000 -0.00000 -0.00000 -0.00000 0.00547 D76 3.13649 0.00000 0.00000 0.00000 0.00000 3.13649 D77 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-0.00100 0.00000 0.00000 -0.00000 0.00000 -0.00100 D96 3.14129 0.00000 -0.00000 -0.00000 -0.00000 3.14129 D97 3.13878 0.00000 0.00000 0.00000 0.00000 3.13878 D98 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D99 0.00127 0.00000 -0.00000 -0.00000 -0.00000 0.00127 D100 -3.14101 0.00000 -0.00000 0.00000 -0.00000 -3.14101 D101 -3.14102 0.00000 0.00000 -0.00000 0.00000 -3.14102 D102 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D103 0.00042 -0.00000 -0.00000 0.00000 -0.00000 0.00042 D104 3.14086 0.00000 -0.00000 -0.00000 -0.00000 3.14086 D105 -3.14048 -0.00000 -0.00000 0.00000 -0.00000 -3.14048 D106 -0.00004 0.00000 -0.00000 -0.00000 -0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000188 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.476521D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189137 5.348775 7.722803 2 9 0 -0.345437 7.423361 1.452415 3 9 0 2.948264 10.165692 4.809971 4 8 0 2.718547 5.927427 5.037920 5 1 0 1.770814 5.741462 4.992160 6 7 0 5.181583 6.079636 1.631560 7 7 0 4.919063 8.144138 2.521556 8 7 0 4.750293 7.192610 3.467523 9 7 0 1.878818 7.720681 8.749004 10 7 0 -0.095704 9.158465 15.950899 11 6 0 5.175228 7.425983 1.443124 12 6 0 4.906190 5.971970 2.918214 13 6 0 4.411842 7.545796 4.823395 14 6 0 2.910787 7.319998 5.133461 15 6 0 2.010851 8.103649 4.117718 16 6 0 1.194630 7.402363 3.224261 17 6 0 0.434502 8.112684 2.306105 18 6 0 0.408996 9.509894 2.294828 19 6 0 1.248544 10.186699 3.156518 20 6 0 2.045475 9.496288 4.026995 21 6 0 2.558671 7.840119 6.470724 22 6 0 2.200625 7.117794 7.595229 23 6 0 1.755489 5.497123 9.348258 24 6 0 1.636428 6.840596 9.730744 25 6 0 1.267196 7.315451 11.073829 26 6 0 1.078066 6.427460 12.141856 27 6 0 0.727403 6.897145 13.397878 28 6 0 0.560993 8.273578 13.604075 29 6 0 0.750031 9.170870 12.543216 30 6 0 1.100085 8.690664 11.291821 31 6 0 0.198893 8.761903 14.898395 32 1 0 5.370839 7.891887 0.486711 33 1 0 4.811342 5.059001 3.487819 34 1 0 1.176821 6.319824 3.183104 35 1 0 -0.311579 10.012463 1.650461 36 1 0 2.570867 8.917493 6.599152 37 1 0 1.598830 4.614575 9.953466 38 1 0 1.207573 5.359283 12.005228 39 1 0 0.583294 6.205097 14.220254 40 1 0 0.621223 10.235509 12.705356 41 1 0 1.247700 9.376699 10.465426 42 1 0 4.667945 8.593807 4.963852 43 1 0 4.993840 6.930086 5.513716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.074301 0.000000 3 F 5.680102 5.444449 0.000000 4 O 2.797089 4.947895 4.250603 0.000000 5 H 2.790271 4.453885 4.581854 0.966889 0.000000 6 N 6.825843 5.690838 5.637895 4.206305 4.800139 7 N 6.505346 5.420105 3.634222 4.011006 4.667783 8 N 5.297798 5.484557 3.726753 2.862661 3.647964 9 N 2.602946 7.633866 4.757917 4.206311 4.247688 10 N 9.350711 14.604074 11.593123 11.724023 11.629865 11 C 7.257128 5.520673 4.878630 4.604728 5.198394 12 C 5.554712 5.642224 4.999952 3.046460 3.766293 13 C 4.263085 5.831826 3.001016 2.352103 3.202987 14 C 3.333346 4.915666 2.864266 1.409021 1.952250 15 C 4.540678 3.621978 2.368539 2.466485 2.530255 16 C 5.044120 2.347698 3.636715 2.790541 2.493200 17 C 6.329183 1.346201 4.099170 4.177922 3.824045 18 C 7.067300 2.373278 3.633718 5.068793 4.830241 19 C 6.718719 3.616736 2.371370 4.882825 4.837610 20 C 5.557113 4.079454 1.369738 3.769850 3.886605 21 C 2.812660 5.812999 2.884124 2.395178 2.685374 22 C 1.773651 6.656573 4.195987 2.867934 2.975735 23 C 1.688834 8.394559 6.619237 4.437528 4.362973 24 C 2.561805 8.532183 6.082038 4.901781 4.866245 25 C 3.993390 9.756221 7.084192 6.361228 6.302204 26 C 4.682528 10.829696 8.439701 7.308017 7.215861 27 C 6.061402 12.005081 9.453453 8.648347 8.548708 28 C 6.767177 12.215045 9.306741 9.139939 9.057614 29 C 6.317896 11.280944 8.100924 8.409782 8.355913 30 C 5.009206 10.025443 6.899699 7.026107 6.988090 31 C 8.191437 13.523401 10.550164 10.564652 10.475090 32 H 8.303715 5.816177 5.452489 5.622033 6.154963 33 H 4.989491 6.027058 5.594411 2.745317 3.460289 34 H 4.751483 2.555454 4.536012 2.443612 1.989978 35 H 8.054620 2.596886 4.542308 6.110979 5.809024 36 H 3.760860 6.101324 2.213954 3.376352 3.648244 37 H 2.421439 9.161731 7.687093 5.209600 5.090581 38 H 4.393488 10.864351 8.826284 7.151867 7.046022 39 H 6.747510 12.859410 10.480116 9.431419 9.315734 40 H 7.152927 11.639213 8.231469 9.041455 9.000634 41 H 4.963109 9.358845 5.958070 6.596869 6.591300 42 H 4.928137 6.231704 2.334910 3.303819 4.065715 43 H 3.904737 6.726467 3.892144 2.531534 3.474585 6 7 8 9 10 6 N 0.000000 7 N 2.263444 0.000000 8 N 2.189859 1.352310 0.000000 9 N 8.016189 6.942875 6.034755 0.000000 10 N 15.568314 14.370943 13.534509 7.604818 0.000000 11 C 1.359486 1.320751 2.081640 8.020539 15.532539 12 C 1.320194 2.208125 1.347593 6.798609 14.318644 13 C 3.595822 2.431820 1.441415 4.675169 12.113630 14 C 4.354116 3.396237 2.485027 3.781224 11.376990 15 C 4.509008 3.317690 2.959271 4.648968 12.065421 16 C 4.492449 3.862049 3.570142 5.576040 12.911861 17 C 5.207982 4.489844 4.563056 6.614429 13.695079 18 C 5.914743 4.717775 5.058842 6.856971 13.669912 19 C 5.887466 4.248287 4.617742 6.144459 12.905830 20 C 5.219846 3.514565 3.596663 5.047566 12.119334 21 C 5.778968 4.610835 3.773816 2.380552 9.932646 22 C 6.747535 5.846832 4.852253 1.340981 8.902510 23 C 8.463148 7.976136 6.813705 2.306193 7.773494 24 C 8.873780 8.027908 7.003428 1.340566 6.860257 25 C 10.295927 9.336178 8.366776 2.437849 5.388878 26 C 11.288319 10.500019 9.450648 3.718208 4.831660 27 C 12.607707 11.722601 10.718344 4.859630 3.508417 28 C 13.019384 11.909314 11.021271 5.061035 2.592654 29 C 12.176149 10.902691 10.113546 4.215833 3.511086 30 C 10.807254 9.581275 8.762866 2.830762 4.832779 31 C 14.423268 13.260761 12.403337 6.459203 1.162675 32 H 2.151918 2.099601 3.123988 8.971566 16.450788 33 H 2.150458 3.234708 2.134578 6.585158 14.007607 34 H 4.301523 4.215465 3.689493 5.782252 13.141301 35 H 6.755910 5.622193 6.072548 7.774279 14.327541 36 H 6.288580 4.768531 4.187149 2.556004 9.727479 37 H 9.178052 8.872150 7.658031 3.343205 7.712820 38 H 11.132145 10.557964 9.423606 4.077961 5.630332 39 H 13.402806 12.626096 11.574122 5.823226 3.489779 40 H 12.676637 11.249668 10.566267 4.853723 3.493932 41 H 10.216812 8.837600 8.124595 2.467146 5.651794 42 H 4.205836 2.496012 2.051618 4.782149 11.988594 43 H 3.978649 3.229943 2.077291 4.560208 11.823871 11 12 13 14 15 11 C 0.000000 12 C 2.088643 0.000000 13 C 3.467470 2.520123 0.000000 14 C 4.330995 3.272023 1.549288 0.000000 15 C 4.198329 3.790231 2.563969 1.567075 0.000000 16 C 4.360983 3.989407 3.595588 2.568467 1.398672 17 C 4.867318 4.995331 4.741028 3.841130 2.401438 18 C 5.271153 5.755891 5.125828 4.371778 2.804710 19 C 5.096677 5.585616 4.445144 3.858669 2.417461 20 C 4.556085 4.672677 3.168339 2.590226 1.396021 21 C 5.682837 4.649855 2.496910 1.477425 2.430265 22 C 6.840442 5.523356 3.571517 2.570120 3.619531 23 C 8.826453 7.176201 5.632731 4.735198 5.849593 24 C 9.030528 7.606341 5.681752 4.794667 5.765549 25 C 10.394009 9.031128 7.000699 6.163553 7.040011 26 C 11.499854 9.996878 8.119397 7.298842 8.250241 27 C 12.766322 11.319963 9.355084 8.558420 9.445859 28 C 13.034505 11.762898 9.615563 8.842067 9.598017 29 C 12.076383 10.961171 8.697434 7.937194 8.585897 30 C 10.733268 9.591404 7.356562 6.563746 7.255469 31 C 14.408085 13.170691 10.987879 10.236572 10.951689 32 H 1.081690 3.132760 4.454916 5.288780 4.951623 33 H 3.148936 1.080258 2.850878 3.381177 4.184423 34 H 4.498709 3.754913 3.828697 2.794795 2.179711 35 H 6.069425 6.719963 6.201828 5.455666 3.889038 36 H 5.965896 5.261097 2.902422 2.194490 2.670856 37 H 9.649900 7.891509 6.543907 5.680932 6.811707 38 H 11.470466 9.830004 8.162531 7.346191 8.389852 39 H 13.632002 12.102805 10.235049 9.446166 10.378037 40 H 12.468772 11.503341 9.150337 8.430652 8.956752 41 H 10.031585 9.051913 6.722835 5.951951 6.518930 42 H 3.743886 3.333980 1.087955 2.176915 2.831315 43 H 4.104697 2.768085 1.092869 2.153076 3.496324 16 17 18 19 20 16 C 0.000000 17 C 1.387574 0.000000 18 C 2.433671 1.397488 0.000000 19 C 2.785681 2.384828 1.380368 0.000000 20 C 2.398508 2.733324 2.382992 1.367295 0.000000 21 C 3.548487 4.682995 4.984713 4.266946 2.996344 22 C 4.494259 5.664259 6.084927 5.479670 4.291107 23 C 6.438000 7.627457 8.225950 7.783750 6.662827 24 C 6.545616 7.628113 7.995286 7.386969 6.304980 25 C 7.850384 8.843187 9.089717 8.421890 7.417523 26 C 8.971483 9.999808 10.339875 9.741521 8.729522 27 C 10.196863 11.162023 11.410766 10.769318 9.813578 28 C 10.435567 11.299824 11.377639 10.643505 9.768274 29 C 9.495693 10.296493 10.259664 9.454655 8.620330 30 C 8.170323 9.028852 9.060609 8.273047 7.370244 31 C 11.795136 12.611216 12.627492 11.874489 11.051540 32 H 5.017424 5.265584 5.523326 5.421010 5.115248 33 H 4.317571 5.466092 6.372937 6.252725 5.256448 34 H 1.083467 2.129439 3.399285 3.867631 3.399505 35 H 3.399725 2.143750 1.089501 2.175443 3.386747 36 H 3.947092 4.862307 4.853023 3.900147 2.688314 37 H 7.295021 8.489674 9.167038 8.796008 7.691143 38 H 9.015526 10.111966 10.590428 10.079945 9.026023 39 H 11.077863 12.066814 12.376101 11.777180 10.810756 40 H 9.911945 10.615351 10.437943 9.569546 8.825468 41 H 7.505683 8.296599 8.214611 7.353654 6.488770 42 H 4.063205 5.021668 5.108968 4.182830 2.927375 43 H 4.460790 5.698673 6.167451 5.494466 4.181937 21 22 23 24 25 21 C 0.000000 22 C 1.383641 0.000000 23 C 3.796701 2.428545 0.000000 24 C 3.532324 2.226114 1.401924 0.000000 25 C 4.809549 3.607079 2.553887 1.471631 0.000000 26 C 6.029058 4.733763 3.021360 2.509165 1.401777 27 C 7.226909 5.990810 4.406409 3.778544 2.422305 28 C 7.420466 6.334861 5.219914 4.267633 2.796225 29 C 6.474352 5.549947 4.971430 3.758440 2.422630 30 C 5.108217 4.165321 3.795484 2.479390 1.402376 31 C 8.800221 7.748953 6.624636 5.697591 4.226204 32 H 6.612063 7.821796 9.865732 10.025127 11.369223 33 H 4.659063 5.284438 6.623816 7.226913 8.671798 34 H 3.876758 4.599106 6.246665 6.584378 7.953803 35 H 6.016008 7.073227 9.160631 8.896429 9.928055 36 H 1.085070 2.090016 4.463335 3.872151 4.928371 37 H 4.843028 3.491353 1.081531 2.237451 2.942775 38 H 6.213755 4.850423 2.716376 2.747996 2.167407 39 H 8.162759 6.880388 5.060792 4.654960 3.405965 40 H 6.954296 6.190966 5.916838 4.626488 3.406744 41 H 4.476312 3.774751 4.069032 2.668836 2.149251 42 H 2.699582 3.897489 6.106952 5.914989 7.108523 43 H 2.770211 3.488550 5.219580 5.391062 6.704569 26 27 28 29 30 26 C 0.000000 27 C 1.386059 0.000000 28 C 2.411142 1.401706 0.000000 29 C 2.791952 2.429154 1.402245 0.000000 30 C 2.417672 2.791251 2.410622 1.385324 0.000000 31 C 3.717672 2.451163 1.429980 2.453136 3.718145 32 H 12.506592 13.756789 13.976607 12.974859 11.645934 33 H 9.523780 10.875045 11.434055 10.742529 9.373625 34 H 8.959942 10.240941 10.620407 9.793993 8.448554 35 H 11.173752 12.197807 12.110904 10.976675 9.833401 36 H 6.257019 7.328223 7.315954 6.221860 4.922987 37 H 2.889082 4.222971 5.271846 5.309151 4.319079 38 H 1.084639 2.129567 3.386369 3.876464 3.408607 39 H 2.148019 1.084435 2.158423 3.411169 3.875673 40 H 3.876529 3.411091 2.158819 1.084591 2.148007 41 H 3.396646 3.875329 3.396993 2.146451 1.084142 42 H 8.312883 9.462522 9.571993 8.551596 7.265136 43 H 7.714801 8.964574 9.322501 8.511457 7.186617 31 32 33 34 35 31 C 0.000000 32 H 15.336316 0.000000 33 H 12.852526 4.164724 0.000000 34 H 12.007004 5.227974 3.859051 0.000000 35 H 13.316615 6.175843 7.359143 4.266135 0.000000 36 H 8.632955 6.801003 5.439493 4.512276 5.830694 37 H 6.603975 10.704591 7.233418 6.994553 10.085968 38 H 4.578829 12.506922 9.253301 8.874314 11.453432 39 H 2.672994 14.641586 11.592027 11.053693 13.164215 40 H 2.675687 13.317158 11.371733 10.310895 11.096421 41 H 4.596650 10.898609 8.945896 7.898210 8.974361 42 H 10.894761 4.586016 3.833287 4.531006 6.147097 43 H 10.696695 5.132053 2.763787 4.513736 7.250742 36 37 38 39 40 36 H 0.000000 37 H 5.541785 0.000000 38 H 6.614007 2.217521 0.000000 39 H 8.329991 4.665464 2.451830 0.000000 40 H 6.544005 6.334312 4.961005 4.305877 0.000000 41 H 4.112142 4.802418 4.302584 4.959761 2.479378 42 H 2.678938 7.081666 8.486300 10.395734 8.888308 43 H 3.316437 6.049716 7.677432 9.786845 9.042416 41 42 43 41 H 0.000000 42 H 6.525205 0.000000 43 H 6.673748 1.782281 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149778 0.0583449 0.0552110 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4233763288 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-76523.chk" B after Tr= 0.000043 -0.000025 0.000014 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3248. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 2431 2275. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3248. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 2560 1772. Error on total polarization charges = 0.00859 SCF Done: E(RAPF) = -1753.54146661 A.U. after 5 cycles NFock= 5 Conv=0.61D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000408 0.000000027 0.000000064 2 9 -0.000001185 -0.000000433 0.000000532 3 9 -0.000000817 -0.000000051 -0.000000318 4 8 -0.000000247 -0.000000022 -0.000000084 5 1 -0.000000202 -0.000000079 0.000000141 6 7 -0.000000992 0.000000146 -0.000000576 7 7 -0.000000994 0.000000210 -0.000000668 8 7 -0.000000707 0.000000120 -0.000000546 9 7 0.000000385 -0.000000023 0.000000075 10 7 0.000001800 0.000000034 0.000000467 11 6 -0.000001180 0.000000182 -0.000000634 12 6 -0.000000706 0.000000132 -0.000000590 13 6 -0.000000462 0.000000193 -0.000000439 14 6 -0.000000376 -0.000000019 -0.000000109 15 6 -0.000000636 0.000000005 0.000000037 16 6 -0.000000779 -0.000000231 0.000000219 17 6 -0.000001097 -0.000000392 0.000000331 18 6 -0.000001225 -0.000000326 0.000000294 19 6 -0.000000999 -0.000000125 0.000000223 20 6 -0.000000746 -0.000000066 0.000000023 21 6 -0.000000133 0.000000035 -0.000000068 22 6 0.000000213 0.000000059 -0.000000037 23 6 0.000000749 0.000000066 0.000000146 24 6 0.000000684 0.000000038 0.000000176 25 6 0.000000940 0.000000018 0.000000187 26 6 0.000001279 0.000000063 0.000000222 27 6 0.000001493 0.000000034 0.000000337 28 6 0.000001390 0.000000044 0.000000312 29 6 0.000001054 0.000000016 0.000000258 30 6 0.000000831 -0.000000024 0.000000212 31 6 0.000001622 0.000000015 0.000000373 32 1 -0.000001430 0.000000148 -0.000000709 33 1 -0.000000484 0.000000198 -0.000000507 34 1 -0.000000683 -0.000000227 0.000000249 35 1 -0.000001428 -0.000000395 0.000000441 36 1 -0.000000204 0.000000016 -0.000000133 37 1 0.000000977 0.000000034 0.000000202 38 1 0.000001351 0.000000052 0.000000282 39 1 0.000001746 0.000000046 0.000000394 40 1 0.000000975 -0.000000002 0.000000259 41 1 0.000000577 0.000000010 0.000000148 42 1 -0.000000535 0.000000211 -0.000000587 43 1 -0.000000228 0.000000263 -0.000000601 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001800 RMS 0.000000603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000135 RMS 0.000000023 Search for a local minimum. Step number 35 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 DE= 5.96D-11 DEPred=-2.48D-11 R=-2.41D+00 Trust test=-2.41D+00 RLast= 9.63D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00055 0.00318 0.00465 0.00554 0.00929 Eigenvalues --- 0.01217 0.01499 0.01528 0.01700 0.01785 Eigenvalues --- 0.01812 0.01868 0.01895 0.02021 0.02063 Eigenvalues --- 0.02064 0.02102 0.02127 0.02132 0.02168 Eigenvalues --- 0.02169 0.02178 0.02200 0.02206 0.02250 Eigenvalues --- 0.02293 0.02352 0.02393 0.02475 0.02508 Eigenvalues --- 0.02556 0.03859 0.04715 0.04782 0.05508 Eigenvalues --- 0.05813 0.06292 0.06530 0.07195 0.07373 Eigenvalues --- 0.07862 0.08351 0.09377 0.11880 0.12762 Eigenvalues --- 0.15281 0.15690 0.15808 0.15945 0.15952 Eigenvalues --- 0.15987 0.16003 0.16005 0.16020 0.16110 Eigenvalues --- 0.16233 0.16593 0.18729 0.20733 0.22042 Eigenvalues --- 0.22649 0.22961 0.23247 0.23586 0.23750 Eigenvalues --- 0.23907 0.24221 0.24347 0.24681 0.24950 Eigenvalues --- 0.25074 0.25141 0.25350 0.25821 0.26033 Eigenvalues --- 0.27247 0.28234 0.32080 0.32953 0.34221 Eigenvalues --- 0.34378 0.34680 0.34955 0.35190 0.35314 Eigenvalues --- 0.35359 0.35379 0.35447 0.35535 0.35691 Eigenvalues --- 0.35795 0.35914 0.36211 0.36678 0.39554 Eigenvalues --- 0.40164 0.41031 0.41072 0.41935 0.42372 Eigenvalues --- 0.42850 0.43542 0.44547 0.45281 0.45470 Eigenvalues --- 0.46402 0.46448 0.46656 0.46805 0.48640 Eigenvalues --- 0.49144 0.51244 0.51644 0.51867 0.52161 Eigenvalues --- 0.53634 0.54133 0.54515 0.55337 0.56722 Eigenvalues --- 0.59897 0.65770 1.26355 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-7.33489708D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.71390 0.28610 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000893 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35171 -0.00000 0.00000 -0.00000 0.00000 3.35171 R2 3.19143 -0.00000 -0.00000 -0.00000 -0.00000 3.19143 R3 2.54395 0.00000 0.00000 0.00000 0.00000 2.54395 R4 2.58843 -0.00000 0.00000 -0.00000 -0.00000 2.58843 R5 1.82715 -0.00000 0.00000 -0.00000 -0.00000 1.82715 R6 2.66266 0.00000 -0.00000 0.00000 0.00000 2.66266 R7 2.56906 0.00000 0.00000 -0.00000 0.00000 2.56906 R8 2.49480 -0.00000 -0.00000 -0.00000 -0.00000 2.49480 R9 2.55550 0.00000 0.00000 0.00000 0.00000 2.55550 R10 2.49586 -0.00000 -0.00000 -0.00000 -0.00000 2.49586 R11 2.54658 0.00000 0.00000 0.00000 0.00000 2.54658 R12 2.72388 0.00000 -0.00000 0.00000 0.00000 2.72388 R13 2.53409 -0.00000 0.00000 0.00000 0.00000 2.53409 R14 2.53330 -0.00000 -0.00000 -0.00000 -0.00000 2.53330 R15 2.19714 0.00000 0.00000 -0.00000 -0.00000 2.19714 R16 2.04410 0.00000 0.00000 -0.00000 -0.00000 2.04410 R17 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92773 -0.00000 0.00000 0.00000 0.00000 2.92773 R19 2.05594 0.00000 0.00000 0.00000 0.00000 2.05594 R20 2.06522 -0.00000 -0.00000 0.00000 0.00000 2.06522 R21 2.96134 0.00000 -0.00000 -0.00000 -0.00000 2.96134 R22 2.79193 -0.00000 0.00000 0.00000 0.00000 2.79193 R23 2.64311 0.00000 -0.00000 0.00000 0.00000 2.64311 R24 2.63810 -0.00000 -0.00000 -0.00000 -0.00000 2.63810 R25 2.62214 0.00000 0.00000 0.00000 0.00000 2.62214 R26 2.04746 0.00000 -0.00000 0.00000 0.00000 2.04746 R27 2.64087 0.00000 -0.00000 0.00000 0.00000 2.64087 R28 2.60852 0.00000 0.00000 0.00000 0.00000 2.60852 R29 2.05886 0.00000 0.00000 0.00000 0.00000 2.05886 R30 2.58381 -0.00000 -0.00000 -0.00000 -0.00000 2.58381 R31 2.61470 -0.00000 -0.00000 -0.00000 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1.78522 -0.00000 0.00000 -0.00000 -0.00000 1.78522 A5 1.91534 0.00000 0.00000 -0.00000 -0.00000 1.91534 A6 2.11169 0.00000 0.00000 -0.00000 -0.00000 2.11169 A7 2.25562 -0.00000 -0.00000 0.00000 0.00000 2.25562 A8 1.95879 0.00000 -0.00000 0.00000 -0.00000 1.95879 A9 2.01111 0.00000 -0.00000 0.00000 0.00000 2.01111 A10 2.15108 -0.00000 0.00000 -0.00000 -0.00000 2.15108 A11 2.12097 -0.00000 0.00000 -0.00000 -0.00000 2.12097 A12 1.92573 -0.00000 -0.00000 0.00000 0.00000 1.92573 A13 2.21571 0.00000 0.00000 0.00000 0.00000 2.21571 A14 2.14175 -0.00000 -0.00000 -0.00000 -0.00000 2.14175 A15 1.96064 -0.00000 0.00000 -0.00000 0.00000 1.96064 A16 1.87780 0.00000 0.00000 -0.00000 -0.00000 1.87780 A17 1.90825 -0.00000 -0.00000 0.00000 0.00000 1.90825 A18 1.92050 0.00000 -0.00000 -0.00000 -0.00000 1.92050 A19 1.88329 0.00000 0.00000 0.00000 0.00000 1.88329 A20 1.91325 0.00000 0.00000 0.00000 0.00000 1.91325 A21 1.83657 -0.00000 -0.00000 0.00000 -0.00000 1.83657 A22 1.95189 0.00000 -0.00000 0.00000 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-0.00445 D95 -0.00100 -0.00000 -0.00000 0.00000 -0.00000 -0.00100 D96 3.14129 -0.00000 0.00000 0.00000 0.00000 3.14129 D97 3.13878 -0.00000 -0.00000 -0.00000 -0.00000 3.13878 D98 -0.00211 -0.00000 -0.00000 -0.00000 -0.00000 -0.00211 D99 0.00127 -0.00000 0.00000 0.00000 0.00000 0.00127 D100 -3.14101 -0.00000 0.00000 -0.00000 0.00000 -3.14101 D101 -3.14102 -0.00000 -0.00000 0.00000 -0.00000 -3.14102 D102 -0.00012 -0.00000 -0.00000 -0.00000 -0.00000 -0.00012 D103 0.00042 0.00000 0.00000 -0.00000 0.00000 0.00042 D104 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D105 -3.14048 0.00000 0.00000 0.00000 0.00000 -3.14048 D106 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000055 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-3.166923D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189131 5.348775 7.722802 2 9 0 -0.345433 7.423368 1.452410 3 9 0 2.948266 10.165692 4.809972 4 8 0 2.718542 5.927427 5.037920 5 1 0 1.770809 5.741464 4.992158 6 7 0 5.181582 6.079631 1.631563 7 7 0 4.919065 8.144134 2.521558 8 7 0 4.750292 7.192607 3.467525 9 7 0 1.878816 7.720682 8.749004 10 7 0 -0.095701 9.158463 15.950901 11 6 0 5.175230 7.425979 1.443126 12 6 0 4.906187 5.971966 2.918216 13 6 0 4.411840 7.545793 4.823396 14 6 0 2.910784 7.319999 5.133461 15 6 0 2.010851 8.103651 4.117717 16 6 0 1.194630 7.402367 3.224258 17 6 0 0.434505 8.112689 2.306101 18 6 0 0.409001 9.509899 2.294824 19 6 0 1.248549 10.186702 3.156516 20 6 0 2.045477 9.496290 4.026994 21 6 0 2.558669 7.840120 6.470723 22 6 0 2.200622 7.117795 7.595228 23 6 0 1.755486 5.497123 9.348258 24 6 0 1.636427 6.840597 9.730744 25 6 0 1.267196 7.315451 11.073829 26 6 0 1.078082 6.427461 12.141859 27 6 0 0.727420 6.897145 13.397882 28 6 0 0.560995 8.273577 13.604077 29 6 0 0.750017 9.170868 12.543213 30 6 0 1.100070 8.690663 11.291818 31 6 0 0.198895 8.761901 14.898397 32 1 0 5.370844 7.891882 0.486714 33 1 0 4.811336 5.058998 3.487821 34 1 0 1.176819 6.319828 3.183101 35 1 0 -0.311571 10.012469 1.650456 36 1 0 2.570865 8.917494 6.599151 37 1 0 1.598826 4.614576 9.953465 38 1 0 1.207602 5.359285 12.005234 39 1 0 0.583323 6.205098 14.220261 40 1 0 0.621197 10.235506 12.705351 41 1 0 1.247674 9.376697 10.465421 42 1 0 4.667944 8.593804 4.963854 43 1 0 4.993836 6.930083 5.513718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.074304 0.000000 3 F 5.680102 5.444449 0.000000 4 O 2.797089 4.947895 4.250603 0.000000 5 H 2.790271 4.453886 4.581854 0.966889 0.000000 6 N 6.825841 5.690837 5.637897 4.206305 4.800139 7 N 6.505345 5.420104 3.634224 4.011006 4.667784 8 N 5.297796 5.484556 3.726754 2.862661 3.647964 9 N 2.602946 7.633870 4.757917 4.206310 4.247688 10 N 9.350711 14.604081 11.593125 11.724023 11.629866 11 C 7.257127 5.520672 4.878632 4.604728 5.198395 12 C 5.554710 5.642223 4.999953 3.046460 3.766293 13 C 4.263083 5.831826 3.001016 2.352103 3.202987 14 C 3.333346 4.915666 2.864266 1.409021 1.952250 15 C 4.540679 3.621978 2.368539 2.466485 2.530255 16 C 5.044122 2.347698 3.636715 2.790541 2.493200 17 C 6.329186 1.346201 4.099170 4.177922 3.824045 18 C 7.067303 2.373278 3.633718 5.068793 4.830242 19 C 6.718720 3.616736 2.371370 4.882825 4.837611 20 C 5.557114 4.079454 1.369738 3.769850 3.886605 21 C 2.812660 5.813000 2.884123 2.395178 2.685374 22 C 1.773651 6.656575 4.195987 2.867934 2.975735 23 C 1.688834 8.394563 6.619237 4.437528 4.362973 24 C 2.561805 8.532187 6.082038 4.901781 4.866245 25 C 3.993390 9.756226 7.084192 6.361228 6.302205 26 C 4.682527 10.829708 8.439700 7.308016 7.215864 27 C 6.061401 12.005092 9.453452 8.648346 8.548711 28 C 6.767177 12.215051 9.306742 9.139938 9.057615 29 C 6.317896 11.280944 8.100925 8.409782 8.355912 30 C 5.009206 10.025442 6.899701 7.026107 6.988088 31 C 8.191437 13.523407 10.550165 10.564652 10.475090 32 H 8.303713 5.816176 5.452491 5.622034 6.154964 33 H 4.989488 6.027057 5.594411 2.745316 3.460288 34 H 4.751485 2.555454 4.536012 2.443612 1.989979 35 H 8.054623 2.596886 4.542308 6.110979 5.809025 36 H 3.760860 6.101325 2.213954 3.376352 3.648243 37 H 2.421439 9.161736 7.687093 5.209600 5.090582 38 H 4.393488 10.864366 8.826282 7.151867 7.046027 39 H 6.747510 12.859425 10.480115 9.431419 9.315737 40 H 7.152926 11.639209 8.231472 9.041455 9.000631 41 H 4.963109 9.358838 5.958072 6.596869 6.591296 42 H 4.928136 6.231703 2.334910 3.303820 4.065715 43 H 3.904735 6.726467 3.892144 2.531534 3.474585 6 7 8 9 10 6 N 0.000000 7 N 2.263444 0.000000 8 N 2.189859 1.352310 0.000000 9 N 8.016189 6.942875 6.034754 0.000000 10 N 15.568313 14.370943 13.534508 7.604818 0.000000 11 C 1.359486 1.320751 2.081640 8.020539 15.532538 12 C 1.320194 2.208125 1.347593 6.798608 14.318642 13 C 3.595822 2.431820 1.441415 4.675168 12.113628 14 C 4.354116 3.396237 2.485027 3.781224 11.376991 15 C 4.509007 3.317690 2.959271 4.648969 12.065423 16 C 4.492448 3.862049 3.570141 5.576042 12.911865 17 C 5.207981 4.489844 4.563056 6.614432 13.695085 18 C 5.914743 4.717775 5.058842 6.856974 13.669919 19 C 5.887466 4.248287 4.617741 6.144462 12.905835 20 C 5.219847 3.514566 3.596663 5.047568 12.119337 21 C 5.778968 4.610835 3.773816 2.380552 9.932647 22 C 6.747534 5.846831 4.852252 1.340981 8.902510 23 C 8.463145 7.976135 6.813703 2.306193 7.773493 24 C 8.873778 8.027907 7.003427 1.340566 6.860257 25 C 10.295925 9.336177 8.366775 2.437849 5.388878 26 C 11.288314 10.500015 9.450643 3.718207 4.831660 27 C 12.607703 11.722598 10.718339 4.859629 3.508417 28 C 13.019382 11.909313 11.021270 5.061035 2.592655 29 C 12.176150 10.902693 10.113547 4.215834 3.511086 30 C 10.807255 9.581278 8.762868 2.830762 4.832779 31 C 14.423267 13.260761 12.403336 6.459203 1.162675 32 H 2.151918 2.099601 3.123988 8.971566 16.450788 33 H 2.150458 3.234708 2.134578 6.585156 14.007605 34 H 4.301522 4.215464 3.689492 5.782254 13.141304 35 H 6.755909 5.622193 6.072547 7.774283 14.327549 36 H 6.288580 4.768532 4.187149 2.556004 9.727480 37 H 9.178049 8.872148 7.658029 3.343204 7.712818 38 H 11.132137 10.557957 9.423598 4.077960 5.630332 39 H 13.402800 12.626091 11.574115 5.823226 3.489779 40 H 12.676640 11.249673 10.566272 4.853723 3.493932 41 H 10.216816 8.837606 8.124600 2.467147 5.651794 42 H 4.205836 2.496011 2.051618 4.782148 11.988593 43 H 3.978649 3.229943 2.077291 4.560205 11.823868 11 12 13 14 15 11 C 0.000000 12 C 2.088643 0.000000 13 C 3.467470 2.520123 0.000000 14 C 4.330995 3.272023 1.549288 0.000000 15 C 4.198329 3.790231 2.563969 1.567075 0.000000 16 C 4.360983 3.989406 3.595588 2.568467 1.398672 17 C 4.867317 4.995330 4.741028 3.841130 2.401438 18 C 5.271153 5.755890 5.125828 4.371778 2.804710 19 C 5.096677 5.585616 4.445143 3.858669 2.417461 20 C 4.556086 4.672677 3.168339 2.590226 1.396021 21 C 5.682838 4.649855 2.496910 1.477425 2.430266 22 C 6.840441 5.523355 3.571516 2.570120 3.619532 23 C 8.826451 7.176199 5.632729 4.735198 5.849594 24 C 9.030527 7.606339 5.681750 4.794667 5.765551 25 C 10.394008 9.031126 7.000697 6.163553 7.040013 26 C 11.499850 9.996872 8.119391 7.298841 8.250245 27 C 12.766318 11.319958 9.355079 8.558420 9.445863 28 C 13.034505 11.762896 9.615562 8.842067 9.598020 29 C 12.076386 10.961172 8.697436 7.937195 8.585898 30 C 10.733271 9.591405 7.356564 6.563747 7.255470 31 C 14.408085 13.170690 10.987878 10.236572 10.951691 32 H 1.081690 3.132760 4.454916 5.288781 4.951624 33 H 3.148936 1.080258 2.850878 3.381176 4.184423 34 H 4.498708 3.754911 3.828697 2.794795 2.179711 35 H 6.069424 6.719962 6.201827 5.455666 3.889038 36 H 5.965897 5.261097 2.902423 2.194490 2.670856 37 H 9.649898 7.891507 6.543905 5.680932 6.811708 38 H 11.470459 9.829995 8.162521 7.346189 8.389856 39 H 13.631997 12.102798 10.235042 9.446165 10.378042 40 H 12.468776 11.503344 9.150341 8.430654 8.956752 41 H 10.031590 9.051917 6.722841 5.951953 6.518929 42 H 3.743885 3.333981 1.087955 2.176915 2.831315 43 H 4.104697 2.768086 1.092869 2.153076 3.496324 16 17 18 19 20 16 C 0.000000 17 C 1.387574 0.000000 18 C 2.433671 1.397488 0.000000 19 C 2.785681 2.384828 1.380369 0.000000 20 C 2.398508 2.733324 2.382992 1.367295 0.000000 21 C 3.548487 4.682996 4.984714 4.266946 2.996344 22 C 4.494261 5.664261 6.084929 5.479672 4.291108 23 C 6.438002 7.627460 8.225954 7.783752 6.662828 24 C 6.545619 7.628117 7.995290 7.386971 6.304982 25 C 7.850388 8.843191 9.089722 8.421893 7.417525 26 C 8.971490 9.999817 10.339884 9.741527 8.729525 27 C 10.196870 11.162032 11.410775 10.769324 9.813582 28 C 10.435570 11.299830 11.377644 10.643510 9.768277 29 C 9.495694 10.296493 10.259665 9.454657 8.620331 30 C 8.170323 9.028851 9.060609 8.273048 7.370245 31 C 11.795140 12.611222 12.627498 11.874494 11.051543 32 H 5.017423 5.265584 5.523326 5.421011 5.115249 33 H 4.317569 5.466090 6.372936 6.252724 5.256448 34 H 1.083467 2.129439 3.399285 3.867631 3.399505 35 H 3.399726 2.143750 1.089501 2.175443 3.386747 36 H 3.947092 4.862307 4.853024 3.900147 2.688314 37 H 7.295024 8.489677 9.167042 8.796011 7.691144 38 H 9.015536 10.111978 10.590440 10.079953 9.026027 39 H 11.077871 12.066826 12.376113 11.777188 10.810761 40 H 9.911944 10.615348 10.437941 9.569546 8.825469 41 H 7.505679 8.296593 8.214607 7.353652 6.488770 42 H 4.063204 5.021667 5.108968 4.182829 2.927375 43 H 4.460790 5.698673 6.167451 5.494465 4.181936 21 22 23 24 25 21 C 0.000000 22 C 1.383641 0.000000 23 C 3.796701 2.428545 0.000000 24 C 3.532324 2.226114 1.401924 0.000000 25 C 4.809549 3.607079 2.553887 1.471630 0.000000 26 C 6.029057 4.733763 3.021360 2.509165 1.401777 27 C 7.226908 5.990810 4.406409 3.778544 2.422305 28 C 7.420466 6.334861 5.219914 4.267633 2.796225 29 C 6.474353 5.549948 4.971430 3.758440 2.422630 30 C 5.108218 4.165322 3.795483 2.479390 1.402376 31 C 8.800221 7.748953 6.624636 5.697591 4.226204 32 H 6.612063 7.821796 9.865730 10.025127 11.369222 33 H 4.659062 5.284436 6.623813 7.226910 8.671795 34 H 3.876759 4.599108 6.246667 6.584381 7.953806 35 H 6.016009 7.073230 9.160635 8.896434 9.928061 36 H 1.085070 2.090016 4.463335 3.872151 4.928371 37 H 4.843028 3.491353 1.081531 2.237451 2.942774 38 H 6.213753 4.850422 2.716376 2.747995 2.167406 39 H 8.162758 6.880387 5.060792 4.654960 3.405965 40 H 6.954298 6.190966 5.916837 4.626488 3.406744 41 H 4.476313 3.774752 4.069032 2.668836 2.149251 42 H 2.699582 3.897489 6.106951 5.914988 7.108522 43 H 2.770211 3.488548 5.219577 5.391059 6.704565 26 27 28 29 30 26 C 0.000000 27 C 1.386059 0.000000 28 C 2.411142 1.401706 0.000000 29 C 2.791952 2.429154 1.402245 0.000000 30 C 2.417672 2.791251 2.410622 1.385324 0.000000 31 C 3.717672 2.451163 1.429980 2.453137 3.718145 32 H 12.506588 13.756786 13.976607 12.974861 11.645937 33 H 9.523773 10.875039 11.434052 10.742529 9.373626 34 H 8.959949 10.240948 10.620410 9.793993 8.448553 35 H 11.173763 12.197819 12.110911 10.976677 9.833401 36 H 6.257018 7.328222 7.315954 6.221861 4.922988 37 H 2.889082 4.222970 5.271845 5.309150 4.319078 38 H 1.084639 2.129567 3.386369 3.876464 3.408607 39 H 2.148019 1.084435 2.158423 3.411169 3.875673 40 H 3.876529 3.411091 2.158819 1.084591 2.148007 41 H 3.396646 3.875329 3.396993 2.146451 1.084142 42 H 8.312877 9.462517 9.571992 8.551599 7.265139 43 H 7.714792 8.964566 9.322497 8.511458 7.186620 31 32 33 34 35 31 C 0.000000 32 H 15.336316 0.000000 33 H 12.852523 4.164724 0.000000 34 H 12.007007 5.227973 3.859049 0.000000 35 H 13.316623 6.175843 7.359142 4.266135 0.000000 36 H 8.632956 6.801004 5.439492 4.512276 5.830695 37 H 6.603974 10.704589 7.233415 6.994555 10.085972 38 H 4.578830 12.506915 9.253291 8.874324 11.453447 39 H 2.672994 14.641582 11.592019 11.053701 13.164229 40 H 2.675687 13.317162 11.371735 10.310892 11.096419 41 H 4.596650 10.898614 8.945899 7.898205 8.974356 42 H 10.894760 4.586016 3.833287 4.531005 6.147097 43 H 10.696692 5.132052 2.763788 4.513735 7.250742 36 37 38 39 40 36 H 0.000000 37 H 5.541785 0.000000 38 H 6.614005 2.217522 0.000000 39 H 8.329990 4.665464 2.451830 0.000000 40 H 6.544008 6.334311 4.961005 4.305877 0.000000 41 H 4.112146 4.802416 4.302584 4.959761 2.479378 42 H 2.678939 7.081664 8.486290 10.395726 8.888314 43 H 3.316437 6.049713 7.677419 9.786834 9.042421 41 42 43 41 H 0.000000 42 H 6.525213 0.000000 43 H 6.673755 1.782281 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149779 0.0583448 0.0552110 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4233256429 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-76523.chk" B after Tr= -0.000012 0.000007 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1474. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2997 859. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1142. Iteration 1 A^-1*A deviation from orthogonality is 3.57D-15 for 1960 1843. Error on total polarization charges = 0.00859 SCF Done: E(RAPF) = -1753.54146661 A.U. after 5 cycles NFock= 5 Conv=0.12D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000000023 0.000000069 2 9 -0.000001163 -0.000000414 0.000000558 3 9 -0.000000701 0.000000043 -0.000000224 4 8 -0.000000226 0.000000016 -0.000000071 5 1 -0.000000239 -0.000000106 0.000000139 6 7 -0.000000986 0.000000176 -0.000000628 7 7 -0.000001008 0.000000148 -0.000000608 8 7 -0.000000712 0.000000172 -0.000000542 9 7 0.000000396 0.000000048 0.000000020 10 7 0.000001806 0.000000025 0.000000445 11 6 -0.000001174 0.000000147 -0.000000654 12 6 -0.000000707 0.000000187 -0.000000557 13 6 -0.000000466 0.000000164 -0.000000489 14 6 -0.000000331 0.000000059 -0.000000172 15 6 -0.000000674 -0.000000146 0.000000020 16 6 -0.000000775 -0.000000189 0.000000225 17 6 -0.000001045 -0.000000288 0.000000369 18 6 -0.000001192 -0.000000316 0.000000348 19 6 -0.000001128 -0.000000226 0.000000078 20 6 -0.000000856 -0.000000115 -0.000000049 21 6 -0.000000123 0.000000022 -0.000000116 22 6 0.000000190 0.000000029 0.000000030 23 6 0.000000756 0.000000006 0.000000134 24 6 0.000000689 0.000000010 0.000000145 25 6 0.000000934 0.000000040 0.000000210 26 6 0.000001252 0.000000034 0.000000299 27 6 0.000001474 0.000000091 0.000000350 28 6 0.000001383 0.000000020 0.000000349 29 6 0.000001056 -0.000000009 0.000000305 30 6 0.000000839 0.000000030 0.000000206 31 6 0.000001636 0.000000001 0.000000326 32 1 -0.000001431 0.000000149 -0.000000707 33 1 -0.000000483 0.000000171 -0.000000496 34 1 -0.000000681 -0.000000205 0.000000253 35 1 -0.000001391 -0.000000420 0.000000480 36 1 -0.000000206 0.000000037 -0.000000126 37 1 0.000000972 0.000000020 0.000000216 38 1 0.000001343 0.000000039 0.000000269 39 1 0.000001738 0.000000052 0.000000372 40 1 0.000000989 0.000000001 0.000000255 41 1 0.000000590 0.000000010 0.000000142 42 1 -0.000000532 0.000000204 -0.000000579 43 1 -0.000000225 0.000000260 -0.000000595 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001806 RMS 0.000000603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000077 RMS 0.000000012 Search for a local minimum. Step number 36 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 36 DE= -7.32D-11 DEPred=-3.17D-12 R= 2.31D+01 Trust test= 2.31D+01 RLast= 2.76D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00056 0.00317 0.00466 0.00586 0.00939 Eigenvalues --- 0.01198 0.01500 0.01528 0.01707 0.01785 Eigenvalues --- 0.01813 0.01851 0.01900 0.02017 0.02063 Eigenvalues --- 0.02064 0.02105 0.02127 0.02132 0.02163 Eigenvalues --- 0.02169 0.02173 0.02201 0.02207 0.02216 Eigenvalues --- 0.02294 0.02358 0.02397 0.02476 0.02509 Eigenvalues --- 0.02549 0.03851 0.04713 0.04793 0.05498 Eigenvalues --- 0.05831 0.06201 0.06540 0.07235 0.07378 Eigenvalues --- 0.07869 0.08355 0.09422 0.12091 0.12759 Eigenvalues --- 0.15331 0.15713 0.15845 0.15923 0.15950 Eigenvalues --- 0.15989 0.16004 0.16005 0.16021 0.16111 Eigenvalues --- 0.16237 0.16564 0.18834 0.20499 0.22042 Eigenvalues --- 0.22652 0.22961 0.23264 0.23559 0.23750 Eigenvalues --- 0.23932 0.24281 0.24383 0.24759 0.24933 Eigenvalues --- 0.25076 0.25152 0.25359 0.25817 0.26090 Eigenvalues --- 0.27307 0.28257 0.32092 0.33007 0.34231 Eigenvalues --- 0.34405 0.34682 0.34957 0.35192 0.35308 Eigenvalues --- 0.35356 0.35370 0.35447 0.35536 0.35726 Eigenvalues --- 0.35807 0.35915 0.36287 0.36668 0.39577 Eigenvalues --- 0.40226 0.40329 0.41109 0.41774 0.42376 Eigenvalues --- 0.42985 0.43531 0.44575 0.45393 0.45562 Eigenvalues --- 0.46328 0.46461 0.46692 0.46827 0.48733 Eigenvalues --- 0.49112 0.51049 0.51430 0.52042 0.52139 Eigenvalues --- 0.53568 0.54210 0.54278 0.55372 0.56752 Eigenvalues --- 0.59923 0.65892 1.26315 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-1.06141527D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.62419338D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001548 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35171 0.00000 0.00000 -0.00000 -0.00000 3.35171 R2 3.19143 -0.00000 0.00000 0.00000 0.00000 3.19143 R3 2.54395 -0.00000 0.00000 -0.00000 -0.00000 2.54395 R4 2.58843 0.00000 0.00000 0.00000 0.00000 2.58843 R5 1.82715 0.00000 0.00000 0.00000 0.00000 1.82716 R6 2.66266 -0.00000 0.00000 -0.00000 -0.00000 2.66266 R7 2.56906 -0.00000 0.00000 -0.00000 -0.00000 2.56906 R8 2.49480 0.00000 0.00000 0.00000 0.00000 2.49480 R9 2.55550 -0.00000 0.00000 -0.00000 -0.00000 2.55550 R10 2.49586 0.00000 0.00000 0.00000 0.00000 2.49586 R11 2.54658 -0.00000 0.00000 0.00000 0.00000 2.54658 R12 2.72388 -0.00000 0.00000 -0.00000 -0.00000 2.72388 R13 2.53409 -0.00000 0.00000 -0.00000 -0.00000 2.53409 R14 2.53330 0.00000 0.00000 0.00000 0.00000 2.53330 R15 2.19714 -0.00000 0.00000 -0.00000 -0.00000 2.19714 R16 2.04410 -0.00000 0.00000 -0.00000 -0.00000 2.04410 R17 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92773 -0.00000 0.00000 -0.00000 -0.00000 2.92773 R19 2.05594 -0.00000 0.00000 -0.00000 -0.00000 2.05594 R20 2.06522 0.00000 0.00000 0.00000 0.00000 2.06522 R21 2.96134 -0.00000 0.00000 0.00000 0.00000 2.96134 R22 2.79193 -0.00000 0.00000 -0.00000 -0.00000 2.79193 R23 2.64311 -0.00000 0.00000 -0.00000 -0.00000 2.64311 R24 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R25 2.62214 -0.00000 0.00000 -0.00000 -0.00000 2.62214 R26 2.04746 -0.00000 0.00000 -0.00000 -0.00000 2.04746 R27 2.64087 -0.00000 0.00000 -0.00000 -0.00000 2.64087 R28 2.60852 -0.00000 0.00000 -0.00000 -0.00000 2.60852 R29 2.05886 -0.00000 0.00000 -0.00000 -0.00000 2.05886 R30 2.58381 0.00000 0.00000 0.00000 0.00000 2.58381 R31 2.61470 0.00000 0.00000 0.00000 0.00000 2.61470 R32 2.05049 0.00000 0.00000 0.00000 0.00000 2.05049 R33 2.64925 0.00000 0.00000 0.00000 0.00000 2.64925 R34 2.04380 0.00000 0.00000 0.00000 0.00000 2.04380 R35 2.78098 0.00000 0.00000 0.00000 0.00000 2.78098 R36 2.64897 0.00000 0.00000 0.00000 0.00000 2.64897 R37 2.65011 0.00000 0.00000 0.00000 0.00000 2.65011 R38 2.61927 -0.00000 0.00000 -0.00000 -0.00000 2.61927 R39 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R40 2.64884 -0.00000 0.00000 -0.00000 -0.00000 2.64884 R41 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 R42 2.64986 -0.00000 0.00000 -0.00000 -0.00000 2.64986 R43 2.70227 -0.00000 0.00000 -0.00000 -0.00000 2.70227 R44 2.61788 -0.00000 0.00000 -0.00000 -0.00000 2.61788 R45 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R46 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 A1 1.55408 0.00000 0.00000 0.00000 0.00000 1.55408 A2 1.90395 0.00000 0.00000 0.00000 0.00000 1.90395 A3 1.78736 -0.00000 0.00000 -0.00000 -0.00000 1.78736 A4 1.78522 0.00000 0.00000 0.00000 0.00000 1.78522 A5 1.91534 -0.00000 0.00000 -0.00000 -0.00000 1.91534 A6 2.11169 -0.00000 0.00000 -0.00000 -0.00000 2.11169 A7 2.25562 0.00000 0.00000 0.00000 0.00000 2.25562 A8 1.95879 0.00000 0.00000 0.00000 0.00000 1.95879 A9 2.01111 -0.00000 0.00000 0.00000 0.00000 2.01111 A10 2.15108 0.00000 0.00000 0.00000 0.00000 2.15108 A11 2.12097 0.00000 0.00000 -0.00000 -0.00000 2.12097 A12 1.92573 0.00000 0.00000 0.00000 0.00000 1.92573 A13 2.21571 0.00000 0.00000 -0.00000 -0.00000 2.21571 A14 2.14175 -0.00000 0.00000 0.00000 0.00000 2.14175 A15 1.96064 0.00000 0.00000 -0.00000 -0.00000 1.96064 A16 1.87780 -0.00000 0.00000 -0.00000 -0.00000 1.87780 A17 1.90825 0.00000 0.00000 0.00000 0.00000 1.90825 A18 1.92050 -0.00000 0.00000 -0.00000 -0.00000 1.92050 A19 1.88329 0.00000 0.00000 0.00000 0.00000 1.88329 A20 1.91325 -0.00000 0.00000 0.00000 0.00000 1.91325 A21 1.83657 -0.00000 0.00000 0.00000 0.00000 1.83657 A22 1.95189 -0.00000 0.00000 -0.00000 -0.00000 1.95189 A23 1.95713 0.00000 0.00000 0.00000 0.00000 1.95713 A24 1.93242 0.00000 0.00000 0.00000 0.00000 1.93242 A25 1.93987 0.00000 0.00000 0.00000 0.00000 1.93987 A26 1.84811 -0.00000 0.00000 -0.00000 -0.00000 1.84811 A27 2.09260 -0.00000 0.00000 -0.00000 -0.00000 2.09260 A28 2.12556 0.00000 0.00000 0.00000 0.00000 2.12556 A29 2.06365 -0.00000 0.00000 0.00000 0.00000 2.06365 A30 2.07796 0.00000 0.00000 -0.00000 -0.00000 2.07796 A31 2.13509 -0.00000 0.00000 0.00000 0.00000 2.13509 A32 2.06842 -0.00000 0.00000 -0.00000 -0.00000 2.06842 A33 2.06561 -0.00000 0.00000 -0.00000 -0.00000 2.06561 A34 2.09008 -0.00000 0.00000 -0.00000 -0.00000 2.09008 A35 2.12604 0.00000 0.00000 0.00000 0.00000 2.12604 A36 2.06471 -0.00000 0.00000 -0.00000 -0.00000 2.06471 A37 2.06921 -0.00000 0.00000 0.00000 0.00000 2.06921 A38 2.14753 0.00000 0.00000 -0.00000 -0.00000 2.14753 A39 2.09941 0.00000 0.00000 0.00000 0.00000 2.09941 A40 2.05638 0.00000 0.00000 0.00000 0.00000 2.05638 A41 2.09590 -0.00000 0.00000 -0.00000 -0.00000 2.09590 A42 2.13015 -0.00000 0.00000 -0.00000 -0.00000 2.13015 A43 2.23128 0.00000 0.00000 0.00000 0.00000 2.23128 A44 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 A45 2.00983 -0.00000 0.00000 -0.00000 -0.00000 2.00983 A46 1.96597 -0.00000 0.00000 -0.00000 -0.00000 1.96597 A47 2.19053 0.00000 0.00000 0.00000 0.00000 2.19053 A48 2.12545 -0.00000 0.00000 -0.00000 -0.00000 2.12545 A49 1.94827 -0.00000 0.00000 -0.00000 -0.00000 1.94827 A50 2.09913 0.00000 0.00000 -0.00000 -0.00000 2.09913 A51 2.23575 0.00000 0.00000 0.00000 0.00000 2.23575 A52 1.99761 -0.00000 0.00000 -0.00000 -0.00000 1.99761 A53 2.09658 -0.00000 0.00000 -0.00000 -0.00000 2.09658 A54 2.18894 0.00000 0.00000 0.00000 0.00000 2.18894 A55 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A56 2.08081 0.00000 0.00000 -0.00000 -0.00000 2.08081 A57 2.07910 -0.00000 0.00000 -0.00000 -0.00000 2.07910 A58 2.10587 -0.00000 0.00000 0.00000 0.00000 2.10587 A59 2.10805 0.00000 0.00000 0.00000 0.00000 2.10805 A60 2.06926 0.00000 0.00000 -0.00000 -0.00000 2.06926 A61 2.08989 0.00000 0.00000 0.00000 0.00000 2.08989 A62 2.09968 -0.00000 0.00000 -0.00000 -0.00000 2.09968 A63 2.09362 0.00000 0.00000 0.00000 0.00000 2.09362 A64 2.09562 0.00000 0.00000 -0.00000 -0.00000 2.09562 A65 2.09272 -0.00000 0.00000 0.00000 0.00000 2.09272 A66 2.09484 -0.00000 0.00000 0.00000 0.00000 2.09484 A67 2.08939 0.00000 0.00000 0.00000 0.00000 2.08939 A68 2.09326 0.00000 0.00000 0.00000 0.00000 2.09326 A69 2.10054 -0.00000 0.00000 -0.00000 -0.00000 2.10054 A70 2.10651 -0.00000 0.00000 0.00000 0.00000 2.10651 A71 2.07810 0.00000 0.00000 -0.00000 -0.00000 2.07810 A72 2.09858 0.00000 0.00000 -0.00000 -0.00000 2.09858 A73 3.14117 0.00000 0.00000 -0.00000 -0.00000 3.14116 A74 3.14140 -0.00000 0.00000 0.00000 0.00000 3.14140 D1 -0.00601 0.00000 0.00000 0.00000 0.00000 -0.00601 D2 3.08279 0.00000 0.00000 0.00000 0.00000 3.08279 D3 0.00033 -0.00000 0.00000 0.00000 0.00000 0.00033 D4 3.13427 -0.00000 0.00000 0.00000 0.00000 3.13428 D5 -2.88654 -0.00000 0.00000 0.00000 0.00000 -2.88653 D6 -0.78743 0.00000 0.00000 0.00000 0.00000 -0.78743 D7 1.28560 -0.00000 0.00000 0.00000 0.00000 1.28560 D8 0.00247 0.00000 0.00000 0.00000 0.00000 0.00247 D9 3.13680 0.00000 0.00000 0.00000 0.00000 3.13680 D10 -0.00473 -0.00000 0.00000 -0.00000 -0.00000 -0.00473 D11 3.13787 -0.00000 0.00000 0.00000 0.00000 3.13787 D12 -0.00371 -0.00000 0.00000 0.00000 0.00000 -0.00371 D13 -3.11325 -0.00000 0.00000 0.00000 0.00000 -3.11325 D14 0.00075 -0.00000 0.00000 -0.00000 -0.00000 0.00075 D15 -3.13372 0.00000 0.00000 -0.00000 -0.00000 -3.13372 D16 0.00561 0.00000 0.00000 0.00000 0.00000 0.00561 D17 -3.13694 0.00000 0.00000 -0.00000 -0.00000 -3.13694 D18 3.11173 0.00000 0.00000 -0.00000 -0.00000 3.11173 D19 -0.03082 0.00000 0.00000 -0.00000 -0.00000 -0.03082 D20 1.78400 0.00000 0.00000 0.00000 0.00000 1.78400 D21 -0.33229 0.00000 0.00000 0.00000 0.00000 -0.33228 D22 -2.40894 0.00000 0.00000 0.00000 0.00000 -2.40894 D23 -1.31864 0.00000 0.00000 0.00000 0.00000 -1.31864 D24 2.84826 0.00000 0.00000 0.00000 0.00000 2.84826 D25 0.77161 0.00000 0.00000 0.00000 0.00000 0.77161 D26 0.01023 -0.00000 0.00000 -0.00000 -0.00000 0.01022 D27 -3.08082 -0.00000 0.00000 -0.00000 -0.00000 -3.08082 D28 -0.01016 0.00000 0.00000 0.00000 0.00000 -0.01016 D29 3.14140 0.00000 0.00000 -0.00000 -0.00000 3.14140 D30 1.13872 0.00000 0.00000 0.00000 0.00000 1.13873 D31 -0.97318 0.00000 0.00000 0.00000 0.00000 -0.97318 D32 -3.02214 0.00000 0.00000 0.00000 0.00000 -3.02213 D33 -3.05283 -0.00000 0.00000 0.00000 0.00000 -3.05283 D34 1.11845 0.00000 0.00000 0.00000 0.00000 1.11845 D35 -0.93050 -0.00000 0.00000 0.00000 0.00000 -0.93050 D36 -0.96598 -0.00000 0.00000 0.00000 0.00000 -0.96598 D37 -3.07789 0.00000 0.00000 0.00000 0.00000 -3.07789 D38 1.15634 0.00000 0.00000 0.00000 0.00000 1.15634 D39 -0.04641 -0.00000 0.00000 0.00000 0.00000 -0.04641 D40 -3.13060 -0.00000 0.00000 0.00000 0.00000 -3.13060 D41 1.99573 -0.00000 0.00000 0.00000 0.00000 1.99573 D42 -1.08846 -0.00000 0.00000 0.00000 0.00000 -1.08846 D43 -2.18300 0.00000 0.00000 0.00000 0.00000 -2.18300 D44 1.01599 0.00000 0.00000 0.00000 0.00000 1.01599 D45 0.10692 -0.00000 0.00000 -0.00000 -0.00000 0.10692 D46 -3.02585 -0.00000 0.00000 -0.00000 -0.00000 -3.02585 D47 -1.94341 -0.00000 0.00000 -0.00000 -0.00000 -1.94341 D48 1.20700 -0.00000 0.00000 -0.00000 -0.00000 1.20700 D49 2.24017 -0.00000 0.00000 -0.00000 -0.00000 2.24017 D50 -0.89261 -0.00000 0.00000 -0.00000 -0.00000 -0.89261 D51 -3.10891 -0.00000 0.00000 -0.00000 -0.00000 -3.10891 D52 -0.03118 -0.00000 0.00000 -0.00000 -0.00000 -0.03118 D53 -0.02270 -0.00000 0.00000 0.00000 0.00000 -0.02270 D54 3.05504 0.00000 0.00000 -0.00000 -0.00000 3.05504 D55 0.05869 0.00000 0.00000 0.00000 0.00000 0.05869 D56 -3.12455 0.00000 0.00000 0.00000 0.00000 -3.12455 D57 -3.02642 0.00000 0.00000 0.00000 0.00000 -3.02642 D58 0.07352 0.00000 0.00000 0.00000 0.00000 0.07352 D59 3.14095 -0.00000 0.00000 0.00000 0.00000 3.14095 D60 -0.05873 -0.00000 0.00000 -0.00000 -0.00000 -0.05873 D61 0.06076 -0.00000 0.00000 0.00000 0.00000 0.06076 D62 -3.13892 -0.00000 0.00000 0.00000 0.00000 -3.13892 D63 -3.11008 0.00000 0.00000 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0.07278 D82 -3.06878 -0.00000 0.00000 -0.00002 -0.00002 -3.06880 D83 -3.13895 0.00000 0.00000 -0.00000 -0.00000 -3.13895 D84 0.00805 -0.00000 0.00000 -0.00000 -0.00000 0.00805 D85 0.00263 0.00000 0.00000 -0.00000 -0.00000 0.00263 D86 -3.13355 -0.00000 0.00000 -0.00000 -0.00000 -3.13355 D87 3.13923 0.00000 0.00000 0.00000 0.00000 3.13923 D88 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D89 -0.00236 0.00000 0.00000 0.00000 0.00000 -0.00236 D90 3.14038 -0.00000 0.00000 0.00000 0.00000 3.14038 D91 -0.00097 -0.00000 0.00000 0.00000 0.00000 -0.00097 D92 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D93 3.13533 0.00000 0.00000 0.00000 0.00000 3.13534 D94 -0.00445 0.00000 0.00000 0.00000 0.00000 -0.00444 D95 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D96 3.14129 0.00000 0.00000 -0.00000 -0.00000 3.14129 D97 3.13878 0.00000 0.00000 0.00000 0.00000 3.13878 D98 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D99 0.00127 0.00000 0.00000 -0.00000 -0.00000 0.00127 D100 -3.14101 0.00000 0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D102 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D103 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D104 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D105 -3.14048 -0.00000 0.00000 -0.00000 -0.00000 -3.14048 D106 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-7.676033D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189140 5.348774 7.722804 2 9 0 -0.345438 7.423356 1.452417 3 9 0 2.948262 10.165692 4.809971 4 8 0 2.718550 5.927426 5.037921 5 1 0 1.770818 5.741460 4.992161 6 7 0 5.181582 6.079639 1.631558 7 7 0 4.919063 8.144141 2.521555 8 7 0 4.750293 7.192613 3.467522 9 7 0 1.878819 7.720681 8.749004 10 7 0 -0.095706 9.158467 15.950898 11 6 0 5.175227 7.425987 1.443122 12 6 0 4.906191 5.971973 2.918212 13 6 0 4.411843 7.545797 4.823394 14 6 0 2.910788 7.319998 5.133461 15 6 0 2.010851 8.103647 4.117719 16 6 0 1.194630 7.402360 3.224263 17 6 0 0.434500 8.112680 2.306106 18 6 0 0.408992 9.509890 2.294829 19 6 0 1.248541 10.186696 3.156519 20 6 0 2.045472 9.496287 4.026995 21 6 0 2.558673 7.840119 6.470724 22 6 0 2.200627 7.117794 7.595229 23 6 0 1.755492 5.497123 9.348259 24 6 0 1.636429 6.840596 9.730745 25 6 0 1.267197 7.315451 11.073829 26 6 0 1.078055 6.427459 12.141853 27 6 0 0.727391 6.897144 13.397875 28 6 0 0.560993 8.273579 13.604075 29 6 0 0.750042 9.170872 12.543218 30 6 0 1.100096 8.690665 11.291823 31 6 0 0.198891 8.761904 14.898394 32 1 0 5.370838 7.891891 0.486710 33 1 0 4.811343 5.059004 3.487816 34 1 0 1.176822 6.319821 3.183106 35 1 0 -0.311583 10.012458 1.650462 36 1 0 2.570868 8.917493 6.599152 37 1 0 1.598835 4.614575 9.953467 38 1 0 1.207552 5.359281 12.005224 39 1 0 0.583273 6.205096 14.220250 40 1 0 0.621242 10.235511 12.705359 41 1 0 1.247721 9.376700 10.465430 42 1 0 4.667944 8.593809 4.963851 43 1 0 4.993842 6.930089 5.513715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.074300 0.000000 3 F 5.680102 5.444449 0.000000 4 O 2.797090 4.947895 4.250603 0.000000 5 H 2.790271 4.453885 4.581854 0.966889 0.000000 6 N 6.825844 5.690836 5.637894 4.206305 4.800138 7 N 6.505347 5.420106 3.634222 4.011007 4.667784 8 N 5.297799 5.484557 3.726753 2.862661 3.647964 9 N 2.602946 7.633865 4.757916 4.206311 4.247688 10 N 9.350711 14.604072 11.593123 11.724023 11.629865 11 C 7.257130 5.520674 4.878629 4.604729 5.198395 12 C 5.554713 5.642222 4.999951 3.046460 3.766293 13 C 4.263086 5.831826 3.001016 2.352103 3.202987 14 C 3.333346 4.915666 2.864266 1.409021 1.952250 15 C 4.540678 3.621978 2.368539 2.466485 2.530255 16 C 5.044120 2.347698 3.636715 2.790541 2.493200 17 C 6.329183 1.346201 4.099170 4.177922 3.824044 18 C 7.067300 2.373278 3.633718 5.068793 4.830241 19 C 6.718719 3.616736 2.371370 4.882825 4.837610 20 C 5.557113 4.079454 1.369738 3.769850 3.886605 21 C 2.812660 5.812999 2.884124 2.395178 2.685374 22 C 1.773651 6.656572 4.195987 2.867934 2.975734 23 C 1.688834 8.394557 6.619237 4.437528 4.362972 24 C 2.561805 8.532181 6.082038 4.901781 4.866245 25 C 3.993390 9.756218 7.084192 6.361228 6.302204 26 C 4.682528 10.829690 8.439701 7.308017 7.215859 27 C 6.061402 12.005075 9.453453 8.648347 8.548706 28 C 6.767178 12.215043 9.306740 9.139939 9.057614 29 C 6.317897 11.280946 8.100922 8.409782 8.355914 30 C 5.009206 10.025445 6.899698 7.026107 6.988092 31 C 8.191437 13.523398 10.550163 10.564652 10.475089 32 H 8.303716 5.816178 5.452488 5.622035 6.154964 33 H 4.989492 6.027055 5.594410 2.745316 3.460287 34 H 4.751482 2.555454 4.536012 2.443612 1.989978 35 H 8.054620 2.596886 4.542308 6.110979 5.809024 36 H 3.760860 6.101324 2.213955 3.376352 3.648244 37 H 2.421439 9.161730 7.687093 5.209600 5.090580 38 H 4.393489 10.864341 8.826285 7.151867 7.046019 39 H 6.747510 12.859401 10.480116 9.431419 9.315731 40 H 7.152927 11.639218 8.231467 9.041455 9.000636 41 H 4.963110 9.358852 5.958067 6.596869 6.591303 42 H 4.928138 6.231704 2.334910 3.303819 4.065715 43 H 3.904739 6.726467 3.892144 2.531534 3.474585 6 7 8 9 10 6 N 0.000000 7 N 2.263444 0.000000 8 N 2.189859 1.352310 0.000000 9 N 8.016190 6.942875 6.034756 0.000000 10 N 15.568315 14.370943 13.534510 7.604817 0.000000 11 C 1.359486 1.320751 2.081640 8.020540 15.532539 12 C 1.320194 2.208125 1.347593 6.798609 14.318645 13 C 3.595822 2.431820 1.441415 4.675170 12.113630 14 C 4.354115 3.396237 2.485027 3.781224 11.376990 15 C 4.509007 3.317691 2.959271 4.648967 12.065420 16 C 4.492448 3.862051 3.570142 5.576039 12.911859 17 C 5.207980 4.489845 4.563056 6.614428 13.695077 18 C 5.914741 4.717776 5.058841 6.856970 13.669910 19 C 5.887464 4.248287 4.617741 6.144459 12.905828 20 C 5.219845 3.514565 3.596662 5.047566 12.119333 21 C 5.778968 4.610835 3.773816 2.380552 9.932646 22 C 6.747535 5.846832 4.852254 1.340981 8.902510 23 C 8.463149 7.976137 6.813706 2.306193 7.773494 24 C 8.873781 8.027909 7.003429 1.340566 6.860257 25 C 10.295928 9.336179 8.366777 2.437848 5.388878 26 C 11.288322 10.500022 9.450652 3.718208 4.831660 27 C 12.607710 11.722604 10.718347 4.859630 3.508417 28 C 13.019385 11.909314 11.021272 5.061035 2.592654 29 C 12.176148 10.902689 10.113544 4.215833 3.511086 30 C 10.807253 9.581273 8.762865 2.830761 4.832779 31 C 14.423269 13.260761 12.403338 6.459203 1.162675 32 H 2.151918 2.099601 3.123988 8.971567 16.450787 33 H 2.150458 3.234708 2.134578 6.585159 14.007609 34 H 4.301522 4.215466 3.689492 5.782251 13.141299 35 H 6.755907 5.622194 6.072547 7.774278 14.327539 36 H 6.288579 4.768531 4.187149 2.556004 9.727478 37 H 9.178053 8.872151 7.658032 3.343205 7.712820 38 H 11.132150 10.557969 9.423612 4.077962 5.630332 39 H 13.402811 12.626100 11.574126 5.823226 3.489778 40 H 12.676634 11.249664 10.566264 4.853722 3.493932 41 H 10.216808 8.837596 8.124591 2.467145 5.651794 42 H 4.205836 2.496011 2.051618 4.782150 11.988594 43 H 3.978649 3.229943 2.077292 4.560209 11.823872 11 12 13 14 15 11 C 0.000000 12 C 2.088643 0.000000 13 C 3.467470 2.520123 0.000000 14 C 4.330995 3.272022 1.549288 0.000000 15 C 4.198329 3.790230 2.563969 1.567075 0.000000 16 C 4.360983 3.989406 3.595588 2.568467 1.398672 17 C 4.867318 4.995329 4.741028 3.841130 2.401438 18 C 5.271153 5.755889 5.125828 4.371778 2.804710 19 C 5.096676 5.585614 4.445143 3.858669 2.417461 20 C 4.556084 4.672675 3.168339 2.590226 1.396021 21 C 5.682837 4.649855 2.496910 1.477425 2.430265 22 C 6.840442 5.523356 3.571517 2.570120 3.619531 23 C 8.826454 7.176203 5.632732 4.735199 5.849592 24 C 9.030529 7.606342 5.681753 4.794667 5.765548 25 C 10.394010 9.031129 7.000700 6.163553 7.040010 26 C 11.499857 9.996881 8.119401 7.298842 8.250239 27 C 12.766324 11.319966 9.355088 8.558421 9.445857 28 C 13.034506 11.762899 9.615564 8.842067 9.598016 29 C 12.076382 10.961170 8.697432 7.937194 8.585898 30 C 10.733267 9.591403 7.356560 6.563746 7.255470 31 C 14.408086 13.170693 10.987880 10.236572 10.951688 32 H 1.081690 3.132760 4.454916 5.288781 4.951624 33 H 3.148936 1.080258 2.850879 3.381176 4.184421 34 H 4.498710 3.754911 3.828697 2.794795 2.179711 35 H 6.069424 6.719960 6.201827 5.455666 3.889038 36 H 5.965896 5.261097 2.902422 2.194490 2.670856 37 H 9.649901 7.891511 6.543908 5.680932 6.811706 38 H 11.470471 9.830010 8.162537 7.346192 8.389849 39 H 13.632006 12.102810 10.235054 9.446166 10.378035 40 H 12.468768 11.503338 9.150333 8.430651 8.956753 41 H 10.031581 9.051910 6.722830 5.951950 6.518932 42 H 3.743885 3.333981 1.087955 2.176915 2.831315 43 H 4.104697 2.768086 1.092869 2.153076 3.496324 16 17 18 19 20 16 C 0.000000 17 C 1.387574 0.000000 18 C 2.433671 1.397488 0.000000 19 C 2.785681 2.384828 1.380368 0.000000 20 C 2.398508 2.733324 2.382992 1.367295 0.000000 21 C 3.548487 4.682995 4.984713 4.266946 2.996344 22 C 4.494258 5.664259 6.084926 5.479670 4.291107 23 C 6.437999 7.627455 8.225949 7.783749 6.662826 24 C 6.545615 7.628112 7.995285 7.386968 6.304980 25 C 7.850383 8.843185 9.089715 8.421888 7.417522 26 C 8.971479 9.999803 10.339870 9.741518 8.729520 27 C 10.196860 11.162018 11.410761 10.769314 9.813576 28 C 10.435565 11.299822 11.377637 10.643504 9.768273 29 C 9.495694 10.296494 10.259665 9.454656 8.620330 30 C 8.170324 9.028854 9.060611 8.273048 7.370244 31 C 11.795135 12.611214 12.627489 11.874487 11.051538 32 H 5.017425 5.265585 5.523326 5.421010 5.115248 33 H 4.317568 5.466089 6.372934 6.252723 5.256446 34 H 1.083467 2.129439 3.399285 3.867631 3.399505 35 H 3.399726 2.143750 1.089501 2.175443 3.386747 36 H 3.947092 4.862307 4.853023 3.900147 2.688314 37 H 7.295020 8.489673 9.167037 8.796007 7.691142 38 H 9.015521 10.111958 10.590421 10.079940 9.026021 39 H 11.077857 12.066807 12.376094 11.777175 10.810754 40 H 9.911948 10.615355 10.437946 9.569548 8.825468 41 H 7.505687 8.296604 8.214617 7.353658 6.488771 42 H 4.063205 5.021667 5.108968 4.182829 2.927375 43 H 4.460790 5.698673 6.167451 5.494465 4.181937 21 22 23 24 25 21 C 0.000000 22 C 1.383641 0.000000 23 C 3.796701 2.428545 0.000000 24 C 3.532324 2.226114 1.401924 0.000000 25 C 4.809549 3.607079 2.553888 1.471631 0.000000 26 C 6.029058 4.733764 3.021360 2.509165 1.401777 27 C 7.226909 5.990810 4.406409 3.778544 2.422305 28 C 7.420465 6.334861 5.219915 4.267633 2.796225 29 C 6.474351 5.549947 4.971431 3.758440 2.422630 30 C 5.108216 4.165321 3.795484 2.479390 1.402376 31 C 8.800220 7.748952 6.624636 5.697591 4.226204 32 H 6.612063 7.821797 9.865733 10.025128 11.369223 33 H 4.659062 5.284439 6.623817 7.226914 8.671800 34 H 3.876758 4.599106 6.246664 6.584377 7.953802 35 H 6.016008 7.073227 9.160629 8.896428 9.928053 36 H 1.085070 2.090016 4.463335 3.872151 4.928371 37 H 4.843028 3.491353 1.081531 2.237451 2.942775 38 H 6.213756 4.850424 2.716376 2.747996 2.167407 39 H 8.162760 6.880388 5.060792 4.654960 3.405965 40 H 6.954295 6.190965 5.916838 4.626488 3.406744 41 H 4.476310 3.774751 4.069033 2.668836 2.149251 42 H 2.699582 3.897490 6.106953 5.914990 7.108524 43 H 2.770212 3.488551 5.219582 5.391064 6.704571 26 27 28 29 30 26 C 0.000000 27 C 1.386059 0.000000 28 C 2.411142 1.401706 0.000000 29 C 2.791952 2.429154 1.402245 0.000000 30 C 2.417672 2.791250 2.410622 1.385324 0.000000 31 C 3.717672 2.451163 1.429980 2.453136 3.718144 32 H 12.506594 13.756791 13.976607 12.974857 11.645933 33 H 9.523784 10.875049 11.434057 10.742528 9.373624 34 H 8.959938 10.240938 10.620406 9.793994 8.448555 35 H 11.173746 12.197801 12.110902 10.976677 9.833403 36 H 6.257020 7.328223 7.315953 6.221859 4.922986 37 H 2.889082 4.222971 5.271847 5.309152 4.319080 38 H 1.084639 2.129567 3.386369 3.876464 3.408607 39 H 2.148019 1.084435 2.158423 3.411169 3.875672 40 H 3.876529 3.411091 2.158819 1.084591 2.148007 41 H 3.396646 3.875329 3.396993 2.146451 1.084142 42 H 8.312887 9.462526 9.571994 8.551593 7.265133 43 H 7.714807 8.964579 9.322502 8.511455 7.186615 31 32 33 34 35 31 C 0.000000 32 H 15.336316 0.000000 33 H 12.852528 4.164723 0.000000 34 H 12.007002 5.227975 3.859048 0.000000 35 H 13.316613 6.175843 7.359140 4.266135 0.000000 36 H 8.632955 6.801003 5.439492 4.512276 5.830695 37 H 6.603975 10.704592 7.233420 6.994551 10.085967 38 H 4.578829 12.506926 9.253307 8.874308 11.453423 39 H 2.672994 14.641590 11.592033 11.053687 13.164206 40 H 2.675687 13.317154 11.371731 10.310898 11.096426 41 H 4.596650 10.898606 8.945893 7.898214 8.974368 42 H 10.894762 4.586016 3.833287 4.531006 6.147097 43 H 10.696697 5.132052 2.763788 4.513735 7.250742 36 37 38 39 40 36 H 0.000000 37 H 5.541785 0.000000 38 H 6.614009 2.217520 0.000000 39 H 8.329992 4.665464 2.451829 0.000000 40 H 6.544004 6.334313 4.961005 4.305877 0.000000 41 H 4.112140 4.802419 4.302584 4.959761 2.479378 42 H 2.678938 7.081667 8.486307 10.395739 8.888303 43 H 3.316437 6.049717 7.677442 9.786853 9.042411 41 42 43 41 H 0.000000 42 H 6.525199 0.000000 43 H 6.673741 1.782281 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149778 0.0583448 0.0552110 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4233989923 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-76523.chk" B after Tr= 0.000022 -0.000013 0.000007 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3026. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 2167 1867. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3026. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 2450 2017. Error on total polarization charges = 0.00859 SCF Done: E(RAPF) = -1753.54146661 A.U. after 5 cycles NFock= 5 Conv=0.61D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000407 0.000000031 0.000000066 2 9 -0.000001171 -0.000000427 0.000000539 3 9 -0.000000748 -0.000000002 -0.000000262 4 8 -0.000000241 -0.000000017 -0.000000083 5 1 -0.000000206 -0.000000081 0.000000141 6 7 -0.000000994 0.000000144 -0.000000603 7 7 -0.000001008 0.000000172 -0.000000637 8 7 -0.000000701 0.000000134 -0.000000573 9 7 0.000000396 -0.000000001 0.000000046 10 7 0.000001802 0.000000032 0.000000462 11 6 -0.000001171 0.000000199 -0.000000645 12 6 -0.000000706 0.000000161 -0.000000538 13 6 -0.000000471 0.000000169 -0.000000461 14 6 -0.000000369 0.000000038 -0.000000126 15 6 -0.000000630 -0.000000092 0.000000055 16 6 -0.000000795 -0.000000198 0.000000195 17 6 -0.000001077 -0.000000346 0.000000353 18 6 -0.000001211 -0.000000342 0.000000307 19 6 -0.000001053 -0.000000152 0.000000171 20 6 -0.000000807 -0.000000086 -0.000000025 21 6 -0.000000130 0.000000001 -0.000000100 22 6 0.000000204 0.000000059 0.000000007 23 6 0.000000752 0.000000046 0.000000134 24 6 0.000000674 0.000000034 0.000000166 25 6 0.000000941 0.000000029 0.000000197 26 6 0.000001271 0.000000035 0.000000240 27 6 0.000001489 0.000000065 0.000000350 28 6 0.000001387 0.000000029 0.000000327 29 6 0.000001048 0.000000014 0.000000279 30 6 0.000000840 -0.000000008 0.000000192 31 6 0.000001621 0.000000017 0.000000372 32 1 -0.000001429 0.000000149 -0.000000715 33 1 -0.000000484 0.000000188 -0.000000501 34 1 -0.000000685 -0.000000216 0.000000259 35 1 -0.000001418 -0.000000407 0.000000459 36 1 -0.000000205 0.000000031 -0.000000130 37 1 0.000000979 0.000000026 0.000000210 38 1 0.000001350 0.000000049 0.000000271 39 1 0.000001742 0.000000045 0.000000385 40 1 0.000000981 -0.000000002 0.000000255 41 1 0.000000581 0.000000007 0.000000141 42 1 -0.000000525 0.000000210 -0.000000583 43 1 -0.000000232 0.000000262 -0.000000597 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001802 RMS 0.000000603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000066 RMS 0.000000013 Search for a local minimum. Step number 37 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 37 Trust test= 0.00D+00 RLast= 4.86D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00057 0.00304 0.00467 0.00586 0.00926 Eigenvalues --- 0.01203 0.01504 0.01528 0.01705 0.01785 Eigenvalues --- 0.01812 0.01858 0.01892 0.02019 0.02063 Eigenvalues --- 0.02064 0.02101 0.02127 0.02132 0.02169 Eigenvalues --- 0.02170 0.02175 0.02200 0.02207 0.02234 Eigenvalues --- 0.02293 0.02356 0.02397 0.02475 0.02509 Eigenvalues --- 0.02549 0.03864 0.04713 0.04788 0.05504 Eigenvalues --- 0.05815 0.06292 0.06535 0.07199 0.07382 Eigenvalues --- 0.07874 0.08354 0.09409 0.12065 0.12764 Eigenvalues --- 0.15330 0.15716 0.15815 0.15932 0.15947 Eigenvalues --- 0.15988 0.16003 0.16005 0.16021 0.16105 Eigenvalues --- 0.16239 0.16569 0.18742 0.20765 0.22041 Eigenvalues --- 0.22651 0.22953 0.23244 0.23578 0.23752 Eigenvalues --- 0.23907 0.24263 0.24378 0.24733 0.24944 Eigenvalues --- 0.25073 0.25155 0.25359 0.25820 0.26085 Eigenvalues --- 0.27275 0.28277 0.32069 0.33031 0.34211 Eigenvalues --- 0.34401 0.34685 0.34959 0.35191 0.35314 Eigenvalues --- 0.35357 0.35374 0.35447 0.35537 0.35720 Eigenvalues --- 0.35807 0.35922 0.36295 0.36688 0.39601 Eigenvalues --- 0.40170 0.40834 0.41184 0.41779 0.42379 Eigenvalues --- 0.42967 0.43573 0.44547 0.45380 0.45541 Eigenvalues --- 0.46393 0.46469 0.46676 0.46830 0.48696 Eigenvalues --- 0.49136 0.51095 0.51481 0.51972 0.52160 Eigenvalues --- 0.53539 0.54169 0.54381 0.55344 0.56717 Eigenvalues --- 0.59909 0.65806 1.26339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-2.60819823D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.74022202D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003681 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35171 -0.00000 0.00000 0.00000 0.00000 3.35171 R2 3.19143 -0.00000 0.00000 -0.00000 -0.00000 3.19143 R3 2.54395 0.00000 0.00000 0.00000 0.00000 2.54395 R4 2.58843 -0.00000 0.00000 0.00000 0.00000 2.58843 R5 1.82716 -0.00000 0.00000 0.00000 0.00000 1.82716 R6 2.66266 0.00000 0.00000 0.00000 0.00000 2.66266 R7 2.56906 0.00000 0.00000 0.00000 0.00000 2.56906 R8 2.49480 0.00000 0.00000 -0.00000 -0.00000 2.49480 R9 2.55550 0.00000 0.00000 0.00000 0.00000 2.55550 R10 2.49586 -0.00000 0.00000 -0.00000 -0.00000 2.49586 R11 2.54658 -0.00000 0.00000 -0.00000 -0.00000 2.54658 R12 2.72388 0.00000 0.00000 0.00000 0.00000 2.72388 R13 2.53409 -0.00000 0.00000 0.00000 0.00000 2.53409 R14 2.53330 -0.00000 0.00000 -0.00000 -0.00000 2.53330 R15 2.19714 0.00000 0.00000 0.00000 0.00000 2.19714 R16 2.04410 0.00000 0.00000 0.00000 0.00000 2.04410 R17 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92773 -0.00000 0.00000 0.00000 0.00000 2.92773 R19 2.05594 0.00000 0.00000 0.00000 0.00000 2.05594 R20 2.06522 -0.00000 0.00000 -0.00000 -0.00000 2.06522 R21 2.96134 -0.00000 0.00000 -0.00000 -0.00000 2.96134 R22 2.79193 -0.00000 0.00000 0.00000 0.00000 2.79193 R23 2.64311 0.00000 0.00000 -0.00000 -0.00000 2.64311 R24 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R25 2.62214 0.00000 0.00000 0.00000 0.00000 2.62214 R26 2.04746 0.00000 0.00000 -0.00000 -0.00000 2.04746 R27 2.64087 0.00000 0.00000 -0.00000 -0.00000 2.64087 R28 2.60852 0.00000 0.00000 0.00000 0.00000 2.60852 R29 2.05886 0.00000 0.00000 0.00000 0.00000 2.05886 R30 2.58381 -0.00000 0.00000 -0.00000 -0.00000 2.58381 R31 2.61470 -0.00000 0.00000 -0.00000 -0.00000 2.61470 R32 2.05049 -0.00000 0.00000 -0.00000 -0.00000 2.05049 R33 2.64925 -0.00000 0.00000 -0.00000 -0.00000 2.64925 R34 2.04380 0.00000 0.00000 -0.00000 -0.00000 2.04380 R35 2.78098 -0.00000 0.00000 -0.00000 -0.00000 2.78098 R36 2.64897 -0.00000 0.00000 -0.00000 -0.00000 2.64897 R37 2.65011 -0.00000 0.00000 -0.00000 -0.00000 2.65011 R38 2.61927 0.00000 0.00000 0.00000 0.00000 2.61927 R39 2.04967 -0.00000 0.00000 0.00000 0.00000 2.04967 R40 2.64884 -0.00000 0.00000 0.00000 0.00000 2.64884 R41 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R42 2.64986 -0.00000 0.00000 0.00000 0.00000 2.64986 R43 2.70227 -0.00000 0.00000 0.00000 0.00000 2.70227 R44 2.61788 0.00000 0.00000 0.00000 0.00000 2.61788 R45 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R46 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 A1 1.55408 -0.00000 0.00000 -0.00000 -0.00000 1.55408 A2 1.90395 -0.00000 0.00000 -0.00000 -0.00000 1.90395 A3 1.78736 0.00000 0.00000 0.00000 0.00000 1.78736 A4 1.78522 -0.00000 0.00000 0.00000 0.00000 1.78522 A5 1.91534 0.00000 0.00000 0.00000 0.00000 1.91534 A6 2.11169 0.00000 0.00000 0.00000 0.00000 2.11169 A7 2.25562 -0.00000 0.00000 -0.00000 -0.00000 2.25562 A8 1.95879 0.00000 0.00000 -0.00000 -0.00000 1.95879 A9 2.01111 -0.00000 0.00000 -0.00000 -0.00000 2.01111 A10 2.15108 0.00000 0.00000 -0.00000 -0.00000 2.15108 A11 2.12097 0.00000 0.00000 0.00000 0.00000 2.12097 A12 1.92573 -0.00000 0.00000 -0.00000 -0.00000 1.92573 A13 2.21571 0.00000 0.00000 0.00000 0.00000 2.21571 A14 2.14175 -0.00000 0.00000 -0.00000 -0.00000 2.14175 A15 1.96064 -0.00000 0.00000 0.00000 0.00000 1.96064 A16 1.87780 -0.00000 0.00000 0.00000 0.00000 1.87780 A17 1.90825 -0.00000 0.00000 -0.00000 -0.00000 1.90825 A18 1.92050 0.00000 0.00000 -0.00000 -0.00000 1.92050 A19 1.88329 -0.00000 0.00000 0.00000 0.00000 1.88329 A20 1.91325 -0.00000 0.00000 0.00000 0.00000 1.91325 A21 1.83657 -0.00000 0.00000 -0.00000 -0.00000 1.83657 A22 1.95189 0.00000 0.00000 -0.00000 -0.00000 1.95189 A23 1.95713 0.00000 0.00000 -0.00000 -0.00000 1.95713 A24 1.93242 -0.00000 0.00000 -0.00000 -0.00000 1.93242 A25 1.93987 0.00000 0.00000 -0.00000 -0.00000 1.93987 A26 1.84811 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2.04205 A45 2.00983 0.00000 0.00000 0.00000 0.00000 2.00983 A46 1.96597 0.00000 0.00000 0.00000 0.00000 1.96597 A47 2.19053 -0.00000 0.00000 -0.00000 -0.00000 2.19053 A48 2.12545 0.00000 0.00000 0.00000 0.00000 2.12545 A49 1.94827 0.00000 0.00000 -0.00000 -0.00000 1.94827 A50 2.09913 -0.00000 0.00000 0.00000 0.00000 2.09913 A51 2.23575 -0.00000 0.00000 -0.00000 -0.00000 2.23575 A52 1.99761 -0.00000 0.00000 0.00000 0.00000 1.99761 A53 2.09658 0.00000 0.00000 0.00000 0.00000 2.09658 A54 2.18894 -0.00000 0.00000 -0.00000 -0.00000 2.18894 A55 2.12328 -0.00000 0.00000 -0.00000 -0.00000 2.12328 A56 2.08081 0.00000 0.00000 0.00000 0.00000 2.08081 A57 2.07910 0.00000 0.00000 0.00000 0.00000 2.07910 A58 2.10587 -0.00000 0.00000 -0.00000 -0.00000 2.10587 A59 2.10805 -0.00000 0.00000 -0.00000 -0.00000 2.10805 A60 2.06926 0.00000 0.00000 0.00000 0.00000 2.06926 A61 2.08989 0.00000 0.00000 -0.00000 -0.00000 2.08989 A62 2.09968 -0.00000 0.00000 0.00000 0.00000 2.09968 A63 2.09362 0.00000 0.00000 -0.00000 -0.00000 2.09362 A64 2.09562 -0.00000 0.00000 0.00000 0.00000 2.09562 A65 2.09272 -0.00000 0.00000 -0.00000 -0.00000 2.09272 A66 2.09484 0.00000 0.00000 -0.00000 -0.00000 2.09484 A67 2.08939 0.00000 0.00000 -0.00000 -0.00000 2.08939 A68 2.09326 0.00000 0.00000 0.00000 0.00000 2.09326 A69 2.10054 -0.00000 0.00000 0.00000 0.00000 2.10054 A70 2.10651 0.00000 0.00000 -0.00000 -0.00000 2.10651 A71 2.07810 -0.00000 0.00000 0.00000 0.00000 2.07810 A72 2.09858 0.00000 0.00000 0.00000 0.00000 2.09858 A73 3.14116 -0.00000 0.00000 0.00000 0.00000 3.14117 A74 3.14140 0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00601 -0.00000 0.00000 -0.00000 -0.00000 -0.00601 D2 3.08279 -0.00000 0.00000 -0.00000 -0.00000 3.08279 D3 0.00033 0.00000 0.00000 -0.00000 -0.00000 0.00033 D4 3.13428 0.00000 0.00000 -0.00000 -0.00000 3.13427 D5 -2.88653 0.00000 0.00000 -0.00000 -0.00000 -2.88654 D6 -0.78743 -0.00000 0.00000 -0.00000 -0.00000 -0.78743 D7 1.28560 -0.00000 0.00000 -0.00000 -0.00000 1.28560 D8 0.00247 -0.00000 0.00000 -0.00000 -0.00000 0.00247 D9 3.13680 -0.00000 0.00000 -0.00000 -0.00000 3.13680 D10 -0.00473 0.00000 0.00000 0.00000 0.00000 -0.00473 D11 3.13787 -0.00000 0.00000 -0.00000 -0.00000 3.13787 D12 -0.00371 -0.00000 0.00000 0.00000 0.00000 -0.00371 D13 -3.11325 -0.00000 0.00000 -0.00000 -0.00000 -3.11325 D14 0.00075 0.00000 0.00000 -0.00000 -0.00000 0.00075 D15 -3.13372 0.00000 0.00000 -0.00000 -0.00000 -3.13372 D16 0.00561 0.00000 0.00000 -0.00000 -0.00000 0.00561 D17 -3.13694 0.00000 0.00000 0.00000 0.00000 -3.13694 D18 3.11173 0.00000 0.00000 0.00000 0.00000 3.11173 D19 -0.03082 0.00000 0.00000 0.00000 0.00000 -0.03082 D20 1.78400 0.00000 0.00000 0.00000 0.00000 1.78400 D21 -0.33228 0.00000 0.00000 0.00000 0.00000 -0.33228 D22 -2.40894 0.00000 0.00000 0.00000 0.00000 -2.40894 D23 -1.31864 0.00000 0.00000 -0.00000 -0.00000 -1.31864 D24 2.84826 0.00000 0.00000 -0.00000 -0.00000 2.84826 D25 0.77161 0.00000 0.00000 -0.00000 -0.00000 0.77161 D26 0.01022 0.00000 0.00000 0.00000 0.00000 0.01023 D27 -3.08082 0.00000 0.00000 0.00000 0.00000 -3.08082 D28 -0.01016 -0.00000 0.00000 -0.00000 -0.00000 -0.01016 D29 3.14140 -0.00000 0.00000 0.00000 0.00000 3.14140 D30 1.13873 -0.00000 0.00000 -0.00000 -0.00000 1.13872 D31 -0.97318 -0.00000 0.00000 -0.00000 -0.00000 -0.97318 D32 -3.02213 0.00000 0.00000 -0.00000 -0.00000 -3.02214 D33 -3.05283 -0.00000 0.00000 -0.00000 -0.00000 -3.05283 D34 1.11845 -0.00000 0.00000 -0.00000 -0.00000 1.11845 D35 -0.93050 0.00000 0.00000 -0.00000 -0.00000 -0.93051 D36 -0.96598 0.00000 0.00000 -0.00000 -0.00000 -0.96598 D37 -3.07789 -0.00000 0.00000 -0.00000 -0.00000 -3.07789 D38 1.15634 0.00000 0.00000 -0.00000 -0.00000 1.15634 D39 -0.04641 0.00000 0.00000 -0.00000 -0.00000 -0.04641 D40 -3.13060 0.00000 0.00000 -0.00000 -0.00000 -3.13060 D41 1.99573 -0.00000 0.00000 -0.00000 -0.00000 1.99573 D42 -1.08846 -0.00000 0.00000 -0.00000 -0.00000 -1.08846 D43 -2.18300 -0.00000 0.00000 -0.00000 -0.00000 -2.18300 D44 1.01599 0.00000 0.00000 -0.00000 -0.00000 1.01599 D45 0.10692 0.00000 0.00000 0.00001 0.00001 0.10693 D46 -3.02585 0.00000 0.00000 0.00000 0.00000 -3.02585 D47 -1.94341 0.00000 0.00000 0.00001 0.00001 -1.94341 D48 1.20700 0.00000 0.00000 0.00000 0.00000 1.20700 D49 2.24017 0.00000 0.00000 0.00001 0.00001 2.24017 D50 -0.89261 0.00000 0.00000 0.00000 0.00000 -0.89260 D51 -3.10891 0.00000 0.00000 0.00000 0.00000 -3.10891 D52 -0.03118 0.00000 0.00000 0.00000 0.00000 -0.03118 D53 -0.02270 0.00000 0.00000 0.00000 0.00000 -0.02270 D54 3.05504 0.00000 0.00000 0.00000 0.00000 3.05504 D55 0.05869 -0.00000 0.00000 -0.00000 -0.00000 0.05869 D56 -3.12455 0.00000 0.00000 -0.00000 -0.00000 -3.12455 D57 -3.02642 -0.00000 0.00000 -0.00000 -0.00000 -3.02642 D58 0.07352 0.00000 0.00000 -0.00000 -0.00000 0.07352 D59 3.14095 -0.00000 0.00000 -0.00000 -0.00000 3.14095 D60 -0.05873 -0.00000 0.00000 0.00000 0.00000 -0.05873 D61 0.06076 -0.00000 0.00000 -0.00000 -0.00000 0.06076 D62 -3.13892 -0.00000 0.00000 0.00000 0.00000 -3.13892 D63 -3.11008 0.00000 0.00000 -0.00000 -0.00000 -3.11008 D64 0.09294 0.00000 0.00000 -0.00000 -0.00000 0.09293 D65 0.09039 -0.00000 0.00000 -0.00000 -0.00000 0.09039 D66 -2.98977 0.00000 0.00000 -0.00000 -0.00000 -2.98978 D67 -0.03950 0.00000 0.00000 0.00000 0.00000 -0.03950 D68 3.03772 -0.00000 0.00000 0.00000 0.00000 3.03772 D69 3.05696 -0.00000 0.00000 0.00000 0.00000 3.05696 D70 -0.04207 -0.00000 0.00000 0.00000 0.00000 -0.04207 D71 0.07943 0.00000 0.00000 -0.00000 -0.00000 0.07943 D72 -3.11948 0.00000 0.00000 -0.00000 -0.00000 -3.11948 D73 -3.07084 0.00000 0.00000 -0.00000 -0.00000 -3.07084 D74 0.01344 0.00000 0.00000 -0.00000 -0.00000 0.01343 D75 0.00547 -0.00000 0.00000 0.00000 0.00000 0.00548 D76 3.13649 -0.00000 0.00000 -0.00000 -0.00000 3.13649 D77 -3.12772 -0.00000 0.00000 0.00001 0.00001 -3.12772 D78 0.00329 0.00000 0.00000 0.00000 0.00000 0.00330 D79 -3.07994 0.00000 0.00000 0.00006 0.00006 -3.07989 D80 0.06166 0.00000 0.00000 0.00006 0.00006 0.06171 D81 0.07278 0.00000 0.00000 0.00006 0.00006 0.07284 D82 -3.06880 0.00000 0.00000 0.00006 0.00006 -3.06874 D83 -3.13895 -0.00000 0.00000 0.00000 0.00000 -3.13895 D84 0.00805 0.00000 0.00000 0.00000 0.00000 0.00805 D85 0.00263 -0.00000 0.00000 0.00000 0.00000 0.00263 D86 -3.13355 0.00000 0.00000 0.00001 0.00001 -3.13355 D87 3.13923 -0.00000 0.00000 -0.00000 -0.00000 3.13923 D88 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D89 -0.00236 -0.00000 0.00000 -0.00000 -0.00000 -0.00236 D90 3.14038 0.00000 0.00000 -0.00000 -0.00000 3.14038 D91 -0.00097 0.00000 0.00000 -0.00000 -0.00000 -0.00097 D92 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D93 3.13534 -0.00000 0.00000 -0.00000 -0.00000 3.13533 D94 -0.00444 -0.00000 0.00000 -0.00000 -0.00000 -0.00445 D95 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D96 3.14129 -0.00000 0.00000 0.00000 0.00000 3.14129 D97 3.13878 -0.00000 0.00000 -0.00000 -0.00000 3.13878 D98 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00211 D99 0.00127 -0.00000 0.00000 0.00000 0.00000 0.00127 D100 -3.14101 -0.00000 0.00000 0.00000 0.00000 -3.14101 D101 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D102 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D103 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D104 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D105 -3.14048 0.00000 0.00000 0.00000 0.00000 -3.14048 D106 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000227 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-4.205547D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189120 5.348776 7.722800 2 9 0 -0.345428 7.423384 1.452400 3 9 0 2.948273 10.165692 4.809974 4 8 0 2.718531 5.927428 5.037918 5 1 0 1.770797 5.741469 4.992156 6 7 0 5.181580 6.079622 1.631567 7 7 0 4.919071 8.144126 2.521563 8 7 0 4.750290 7.192599 3.467528 9 7 0 1.878812 7.720683 8.749003 10 7 0 -0.095694 9.158459 15.950905 11 6 0 5.175236 7.425970 1.443131 12 6 0 4.906181 5.971958 2.918220 13 6 0 4.411837 7.545787 4.823399 14 6 0 2.910779 7.319999 5.133460 15 6 0 2.010852 8.103655 4.117714 16 6 0 1.194631 7.402375 3.224253 17 6 0 0.434511 8.112701 2.306093 18 6 0 0.409013 9.509911 2.294817 19 6 0 1.248562 10.186711 3.156513 20 6 0 2.045484 9.496294 4.026993 21 6 0 2.558663 7.840120 6.470723 22 6 0 2.200615 7.117795 7.595227 23 6 0 1.755477 5.497124 9.348256 24 6 0 1.636423 6.840597 9.730744 25 6 0 1.267195 7.315451 11.073830 26 6 0 1.078120 6.427463 12.141868 27 6 0 0.727459 6.897146 13.397892 28 6 0 0.560998 8.273575 13.604079 29 6 0 0.749983 9.170864 12.543207 30 6 0 1.100034 8.690660 11.291811 31 6 0 0.198900 8.761898 14.898400 32 1 0 5.370854 7.891872 0.486720 33 1 0 4.811324 5.058990 3.487824 34 1 0 1.176815 6.319836 3.183095 35 1 0 -0.311555 10.012485 1.650447 36 1 0 2.570863 8.917494 6.599151 37 1 0 1.598812 4.614577 9.953463 38 1 0 1.207670 5.359290 12.005249 39 1 0 0.583393 6.205101 14.220278 40 1 0 0.621135 10.235500 12.705339 41 1 0 1.247609 9.376692 10.465407 42 1 0 4.667945 8.593797 4.963857 43 1 0 4.993829 6.930074 5.513722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.074309 0.000000 3 F 5.680101 5.444449 0.000000 4 O 2.797089 4.947895 4.250603 0.000000 5 H 2.790272 4.453888 4.581854 0.966889 0.000000 6 N 6.825838 5.690835 5.637899 4.206304 4.800140 7 N 6.505343 5.420104 3.634227 4.011006 4.667785 8 N 5.297793 5.484555 3.726756 2.862661 3.647965 9 N 2.602946 7.633876 4.757916 4.206311 4.247689 10 N 9.350710 14.604092 11.593127 11.724023 11.629866 11 C 7.257125 5.520672 4.878634 4.604728 5.198396 12 C 5.554707 5.642221 4.999954 3.046459 3.766294 13 C 4.263080 5.831825 3.001017 2.352103 3.202988 14 C 3.333345 4.915666 2.864266 1.409021 1.952250 15 C 4.540681 3.621978 2.368539 2.466485 2.530256 16 C 5.044125 2.347698 3.636715 2.790541 2.493202 17 C 6.329190 1.346201 4.099170 4.177922 3.824047 18 C 7.067307 2.373278 3.633718 5.068792 4.830243 19 C 6.718723 3.616736 2.371370 4.882825 4.837612 20 C 5.557116 4.079454 1.369738 3.769850 3.886606 21 C 2.812660 5.813001 2.884123 2.395178 2.685373 22 C 1.773651 6.656579 4.195986 2.867934 2.975735 23 C 1.688834 8.394571 6.619236 4.437528 4.362975 24 C 2.561805 8.532195 6.082037 4.901780 4.866246 25 C 3.993390 9.756235 7.084193 6.361228 6.302206 26 C 4.682526 10.829732 8.439698 7.308016 7.215870 27 C 6.061400 12.005116 9.453451 8.648346 8.548716 28 C 6.767176 12.215062 9.306743 9.139938 9.057615 29 C 6.317896 11.280941 8.100929 8.409782 8.355908 30 C 5.009206 10.025436 6.899704 7.026106 6.988083 31 C 8.191436 13.523418 10.550167 10.564652 10.475091 32 H 8.303712 5.816175 5.452494 5.622034 6.154965 33 H 4.989484 6.027055 5.594412 2.745316 3.460288 34 H 4.751488 2.555454 4.536012 2.443612 1.989981 35 H 8.054628 2.596886 4.542308 6.110979 5.809026 36 H 3.760860 6.101325 2.213954 3.376352 3.648242 37 H 2.421439 9.161744 7.687093 5.209600 5.090583 38 H 4.393487 10.864402 8.826278 7.151866 7.046038 39 H 6.747509 12.859457 10.480113 9.431419 9.315746 40 H 7.152926 11.639196 8.231478 9.041455 9.000624 41 H 4.963109 9.358819 5.958078 6.596869 6.591286 42 H 4.928134 6.231702 2.334910 3.303820 4.065715 43 H 3.904730 6.726467 3.892144 2.531535 3.474585 6 7 8 9 10 6 N 0.000000 7 N 2.263444 0.000000 8 N 2.189859 1.352310 0.000000 9 N 8.016187 6.942874 6.034752 0.000000 10 N 15.568310 14.370942 13.534506 7.604818 0.000000 11 C 1.359486 1.320751 2.081640 8.020538 15.532538 12 C 1.320194 2.208125 1.347593 6.798605 14.318639 13 C 3.595822 2.431820 1.441415 4.675166 12.113626 14 C 4.354116 3.396238 2.485027 3.781224 11.376991 15 C 4.509008 3.317691 2.959271 4.648972 12.065428 16 C 4.492448 3.862049 3.570141 5.576046 12.911872 17 C 5.207981 4.489843 4.563055 6.614437 13.695094 18 C 5.914742 4.717775 5.058841 6.856979 13.669930 19 C 5.887467 4.248288 4.617742 6.144466 12.905844 20 C 5.219848 3.514567 3.596664 5.047570 12.119342 21 C 5.778968 4.610836 3.773816 2.380552 9.932647 22 C 6.747533 5.846831 4.852251 1.340981 8.902510 23 C 8.463142 7.976132 6.813699 2.306193 7.773492 24 C 8.873775 8.027905 7.003423 1.340566 6.860256 25 C 10.295922 9.336176 8.366772 2.437849 5.388878 26 C 11.288304 10.500006 9.450632 3.718206 4.831660 27 C 12.607694 11.722590 10.718329 4.859629 3.508417 28 C 13.019379 11.909312 11.021267 5.061035 2.592654 29 C 12.176154 10.902699 10.113552 4.215835 3.511086 30 C 10.807259 9.581284 8.762874 2.830764 4.832779 31 C 14.423264 13.260760 12.403333 6.459204 1.162675 32 H 2.151918 2.099601 3.123988 8.971566 16.450788 33 H 2.150458 3.234708 2.134578 6.585153 14.007600 34 H 4.301521 4.215464 3.689490 5.782258 13.141310 35 H 6.755908 5.622193 6.072546 7.774289 14.327563 36 H 6.288581 4.768533 4.187150 2.556004 9.727481 37 H 9.178046 8.872146 7.658026 3.343204 7.712816 38 H 11.132120 10.557941 9.423579 4.077958 5.630333 39 H 13.402787 12.626079 11.574101 5.823225 3.489778 40 H 12.676648 11.249685 10.566282 4.853725 3.493931 41 H 10.216826 8.837620 8.124614 2.467149 5.651794 42 H 4.205836 2.496011 2.051618 4.782146 11.988591 43 H 3.978649 3.229943 2.077291 4.560201 11.823862 11 12 13 14 15 11 C 0.000000 12 C 2.088643 0.000000 13 C 3.467470 2.520123 0.000000 14 C 4.330996 3.272023 1.549288 0.000000 15 C 4.198330 3.790231 2.563968 1.567075 0.000000 16 C 4.360983 3.989406 3.595587 2.568467 1.398672 17 C 4.867317 4.995330 4.741027 3.841130 2.401438 18 C 5.271153 5.755890 5.125827 4.371778 2.804710 19 C 5.096679 5.585616 4.445143 3.858669 2.417461 20 C 4.556087 4.672677 3.168339 2.590226 1.396021 21 C 5.682838 4.649854 2.496910 1.477425 2.430267 22 C 6.840441 5.523353 3.571514 2.570120 3.619534 23 C 8.826449 7.176194 5.632726 4.735198 5.849597 24 C 9.030525 7.606335 5.681747 4.794666 5.765554 25 C 10.394006 9.031122 7.000694 6.163553 7.040017 26 C 11.499842 9.996861 8.119379 7.298839 8.250252 27 C 12.766311 11.319948 9.355069 8.558419 9.445870 28 C 13.034503 11.762892 9.615559 8.842068 9.598024 29 C 12.076391 10.961175 8.697442 7.937197 8.585899 30 C 10.733276 9.591409 7.356571 6.563749 7.255469 31 C 14.408084 13.170686 10.987875 10.236572 10.951696 32 H 1.081690 3.132760 4.454916 5.288781 4.951625 33 H 3.148936 1.080258 2.850878 3.381176 4.184422 34 H 4.498708 3.754910 3.828696 2.794794 2.179711 35 H 6.069424 6.719961 6.201826 5.455666 3.889038 36 H 5.965898 5.261097 2.902423 2.194490 2.670857 37 H 9.649896 7.891503 6.543902 5.680932 6.811711 38 H 11.470444 9.829976 8.162501 7.346185 8.389865 39 H 13.631985 12.102783 10.235026 9.446162 10.378051 40 H 12.468786 11.503352 9.150353 8.430657 8.956750 41 H 10.031602 9.051928 6.722857 5.951956 6.518924 42 H 3.743885 3.333981 1.087955 2.176915 2.831314 43 H 4.104697 2.768086 1.092869 2.153076 3.496324 16 17 18 19 20 16 C 0.000000 17 C 1.387574 0.000000 18 C 2.433671 1.397488 0.000000 19 C 2.785681 2.384828 1.380369 0.000000 20 C 2.398508 2.733324 2.382992 1.367295 0.000000 21 C 3.548489 4.682997 4.984715 4.266947 2.996345 22 C 4.494264 5.664265 6.084932 5.479675 4.291110 23 C 6.438008 7.627467 8.225960 7.783757 6.662831 24 C 6.545624 7.628124 7.995297 7.386977 6.304985 25 C 7.850394 8.843199 9.089730 8.421900 7.417528 26 C 8.971504 9.999836 10.339904 9.741541 8.729532 27 C 10.196884 11.162051 11.410794 10.769338 9.813589 28 C 10.435577 11.299839 11.377655 10.643518 9.768281 29 C 9.495692 10.296491 10.259664 9.454658 8.620333 30 C 8.170320 9.028847 9.060606 8.273047 7.370245 31 C 11.795147 12.611231 12.627508 11.874502 11.051548 32 H 5.017424 5.265584 5.523327 5.421013 5.115251 33 H 4.317568 5.466089 6.372935 6.252724 5.256448 34 H 1.083467 2.129440 3.399285 3.867631 3.399505 35 H 3.399726 2.143750 1.089501 2.175443 3.386747 36 H 3.947092 4.862308 4.853024 3.900148 2.688314 37 H 7.295029 8.489684 9.167048 8.796015 7.691146 38 H 9.015556 10.112006 10.590467 10.079970 9.026035 39 H 11.077890 12.066851 12.376138 11.777206 10.810769 40 H 9.911937 10.615339 10.437933 9.569542 8.825469 41 H 7.505668 8.296578 8.214592 7.353643 6.488766 42 H 4.063203 5.021666 5.108966 4.182828 2.927374 43 H 4.460790 5.698673 6.167450 5.494465 4.181936 21 22 23 24 25 21 C 0.000000 22 C 1.383641 0.000000 23 C 3.796701 2.428545 0.000000 24 C 3.532324 2.226114 1.401924 0.000000 25 C 4.809549 3.607079 2.553887 1.471630 0.000000 26 C 6.029055 4.733762 3.021359 2.509164 1.401777 27 C 7.226907 5.990809 4.406408 3.778544 2.422305 28 C 7.420466 6.334861 5.219912 4.267633 2.796225 29 C 6.474355 5.549949 4.971428 3.758440 2.422630 30 C 5.108220 4.165323 3.795482 2.479390 1.402376 31 C 8.800222 7.748953 6.624634 5.697591 4.226204 32 H 6.612064 7.821796 9.865728 10.025125 11.369221 33 H 4.659061 5.284434 6.623807 7.226906 8.671790 34 H 3.876759 4.599110 6.246672 6.584386 7.953811 35 H 6.016010 7.073234 9.160642 8.896442 9.928071 36 H 1.085070 2.090016 4.463335 3.872151 4.928371 37 H 4.843028 3.491353 1.081531 2.237451 2.942773 38 H 6.213749 4.850420 2.716377 2.747995 2.167406 39 H 8.162756 6.880386 5.060791 4.654959 3.405965 40 H 6.954301 6.190968 5.916835 4.626488 3.406743 41 H 4.476318 3.774754 4.069030 2.668836 2.149251 42 H 2.699582 3.897487 6.106947 5.914984 7.108518 43 H 2.770210 3.488545 5.219570 5.391053 6.704559 26 27 28 29 30 26 C 0.000000 27 C 1.386059 0.000000 28 C 2.411142 1.401706 0.000000 29 C 2.791952 2.429154 1.402245 0.000000 30 C 2.417672 2.791251 2.410622 1.385324 0.000000 31 C 3.717672 2.451163 1.429980 2.453136 3.718144 32 H 12.506581 13.756779 13.976606 12.974867 11.645943 33 H 9.523760 10.875027 11.434047 10.742531 9.373629 34 H 8.959963 10.240961 10.620416 9.793990 8.448549 35 H 11.173787 12.197843 12.110924 10.976676 9.833398 36 H 6.257016 7.328221 7.315955 6.221865 4.922992 37 H 2.889082 4.222969 5.271842 5.309147 4.319075 38 H 1.084639 2.129568 3.386369 3.876464 3.408607 39 H 2.148019 1.084435 2.158423 3.411169 3.875673 40 H 3.876529 3.411091 2.158819 1.084591 2.148007 41 H 3.396646 3.875329 3.396993 2.146451 1.084142 42 H 8.312863 9.462505 9.571990 8.551607 7.265148 43 H 7.714772 8.964548 9.322492 8.511464 7.186627 31 32 33 34 35 31 C 0.000000 32 H 15.336316 0.000000 33 H 12.852518 4.164724 0.000000 34 H 12.007013 5.227973 3.859047 0.000000 35 H 13.316636 6.175843 7.359141 4.266135 0.000000 36 H 8.632957 6.801005 5.439492 4.512276 5.830696 37 H 6.603971 10.704587 7.233410 6.994560 10.085980 38 H 4.578830 12.506902 9.253271 8.874345 11.453480 39 H 2.672994 14.641571 11.592003 11.053720 13.164261 40 H 2.675687 13.317173 11.371742 10.310884 11.096409 41 H 4.596650 10.898626 8.945909 7.898193 8.974338 42 H 10.894758 4.586016 3.833287 4.531004 6.147095 43 H 10.696686 5.132052 2.763788 4.513735 7.250741 36 37 38 39 40 36 H 0.000000 37 H 5.541785 0.000000 38 H 6.614001 2.217524 0.000000 39 H 8.329987 4.665464 2.451830 0.000000 40 H 6.544014 6.334307 4.961005 4.305877 0.000000 41 H 4.112153 4.802413 4.302584 4.959761 2.479378 42 H 2.678940 7.081662 8.486267 10.395709 8.888330 43 H 3.316437 6.049707 7.677387 9.786810 9.042436 41 42 43 41 H 0.000000 42 H 6.525234 0.000000 43 H 6.673776 1.782281 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149780 0.0583448 0.0552109 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4232207129 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-76523.chk" B after Tr= -0.000052 0.000030 -0.000017 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1007. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2325 1652. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1381. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2531 1386. Error on total polarization charges = 0.00859 SCF Done: E(RAPF) = -1753.54146661 A.U. after 5 cycles NFock= 5 Conv=0.42D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000421 0.000000020 0.000000063 2 9 -0.000001169 -0.000000420 0.000000557 3 9 -0.000000739 0.000000015 -0.000000255 4 8 -0.000000236 -0.000000007 -0.000000056 5 1 -0.000000235 -0.000000105 0.000000132 6 7 -0.000000964 0.000000172 -0.000000627 7 7 -0.000001026 0.000000171 -0.000000617 8 7 -0.000000688 0.000000181 -0.000000543 9 7 0.000000379 0.000000034 0.000000039 10 7 0.000001810 0.000000024 0.000000439 11 6 -0.000001184 0.000000127 -0.000000636 12 6 -0.000000733 0.000000178 -0.000000580 13 6 -0.000000462 0.000000173 -0.000000488 14 6 -0.000000328 0.000000062 -0.000000201 15 6 -0.000000671 -0.000000137 0.000000035 16 6 -0.000000765 -0.000000201 0.000000233 17 6 -0.000001052 -0.000000308 0.000000350 18 6 -0.000001192 -0.000000276 0.000000353 19 6 -0.000001114 -0.000000260 0.000000102 20 6 -0.000000818 -0.000000055 -0.000000034 21 6 -0.000000121 0.000000052 -0.000000118 22 6 0.000000176 0.000000002 0.000000037 23 6 0.000000757 0.000000035 0.000000134 24 6 0.000000707 0.000000002 0.000000170 25 6 0.000000930 0.000000034 0.000000192 26 6 0.000001254 0.000000039 0.000000268 27 6 0.000001476 0.000000008 0.000000324 28 6 0.000001391 0.000000021 0.000000329 29 6 0.000001080 0.000000029 0.000000245 30 6 0.000000851 0.000000014 0.000000197 31 6 0.000001602 0.000000039 0.000000431 32 1 -0.000001432 0.000000146 -0.000000701 33 1 -0.000000481 0.000000175 -0.000000500 34 1 -0.000000684 -0.000000215 0.000000247 35 1 -0.000001396 -0.000000418 0.000000479 36 1 -0.000000206 0.000000039 -0.000000120 37 1 0.000000968 0.000000031 0.000000205 38 1 0.000001333 0.000000048 0.000000279 39 1 0.000001732 0.000000044 0.000000386 40 1 0.000000992 0.000000016 0.000000264 41 1 0.000000595 0.000000009 0.000000156 42 1 -0.000000530 0.000000204 -0.000000575 43 1 -0.000000226 0.000000256 -0.000000591 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001810 RMS 0.000000603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000060 RMS 0.000000014 Search for a local minimum. Step number 38 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 38 DE= 1.27D-11 DEPred=-4.21D-12 R=-3.03D+00 Trust test=-3.03D+00 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00054 0.00319 0.00467 0.00597 0.00925 Eigenvalues --- 0.01200 0.01505 0.01529 0.01706 0.01786 Eigenvalues --- 0.01812 0.01847 0.01901 0.02019 0.02063 Eigenvalues --- 0.02064 0.02112 0.02127 0.02132 0.02168 Eigenvalues --- 0.02169 0.02174 0.02200 0.02207 0.02227 Eigenvalues --- 0.02295 0.02358 0.02400 0.02475 0.02510 Eigenvalues --- 0.02547 0.03865 0.04717 0.04791 0.05502 Eigenvalues --- 0.05832 0.06249 0.06541 0.07234 0.07391 Eigenvalues --- 0.07875 0.08355 0.09417 0.12088 0.12760 Eigenvalues --- 0.15329 0.15711 0.15836 0.15928 0.15949 Eigenvalues --- 0.15988 0.16003 0.16005 0.16022 0.16105 Eigenvalues --- 0.16240 0.16582 0.18785 0.20698 0.22041 Eigenvalues --- 0.22653 0.22958 0.23243 0.23567 0.23750 Eigenvalues --- 0.23918 0.24270 0.24386 0.24753 0.24941 Eigenvalues --- 0.25073 0.25159 0.25371 0.25819 0.26095 Eigenvalues --- 0.27291 0.28298 0.32061 0.33043 0.34227 Eigenvalues --- 0.34403 0.34681 0.34958 0.35191 0.35313 Eigenvalues --- 0.35356 0.35373 0.35447 0.35538 0.35727 Eigenvalues --- 0.35809 0.35922 0.36306 0.36675 0.39599 Eigenvalues --- 0.40193 0.40680 0.41143 0.41770 0.42378 Eigenvalues --- 0.42976 0.43570 0.44553 0.45394 0.45553 Eigenvalues --- 0.46364 0.46464 0.46684 0.46826 0.48706 Eigenvalues --- 0.49123 0.51025 0.51467 0.51958 0.52151 Eigenvalues --- 0.53502 0.54186 0.54362 0.55371 0.56733 Eigenvalues --- 0.59908 0.65843 1.26335 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-5.15398901D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39196 0.60804 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002237 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35171 0.00000 -0.00000 -0.00000 -0.00000 3.35171 R2 3.19143 -0.00000 0.00000 -0.00000 0.00000 3.19143 R3 2.54395 -0.00000 -0.00000 0.00000 -0.00000 2.54395 R4 2.58843 -0.00000 -0.00000 -0.00000 -0.00000 2.58843 R5 1.82716 0.00000 -0.00000 -0.00000 -0.00000 1.82715 R6 2.66266 0.00000 -0.00000 0.00000 0.00000 2.66266 R7 2.56906 -0.00000 -0.00000 0.00000 -0.00000 2.56906 R8 2.49480 -0.00000 0.00000 -0.00000 0.00000 2.49480 R9 2.55550 -0.00000 -0.00000 0.00000 0.00000 2.55550 R10 2.49586 0.00000 0.00000 -0.00000 0.00000 2.49586 R11 2.54658 0.00000 0.00000 -0.00000 -0.00000 2.54658 R12 2.72388 0.00000 -0.00000 0.00000 0.00000 2.72388 R13 2.53409 0.00000 -0.00000 -0.00000 -0.00000 2.53409 R14 2.53330 0.00000 0.00000 0.00000 0.00000 2.53330 R15 2.19714 -0.00000 -0.00000 0.00000 0.00000 2.19714 R16 2.04410 -0.00000 -0.00000 0.00000 -0.00000 2.04410 R17 2.04139 0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92773 -0.00000 -0.00000 -0.00000 -0.00000 2.92773 R19 2.05594 -0.00000 -0.00000 0.00000 -0.00000 2.05594 R20 2.06522 0.00000 0.00000 0.00000 0.00000 2.06522 R21 2.96134 -0.00000 0.00000 -0.00000 0.00000 2.96134 R22 2.79193 0.00000 -0.00000 -0.00000 -0.00000 2.79193 R23 2.64311 -0.00000 0.00000 0.00000 0.00000 2.64311 R24 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R25 2.62214 -0.00000 -0.00000 0.00000 -0.00000 2.62214 R26 2.04746 0.00000 0.00000 0.00000 0.00000 2.04746 R27 2.64087 -0.00000 0.00000 0.00000 0.00000 2.64087 R28 2.60852 -0.00000 -0.00000 0.00000 -0.00000 2.60852 R29 2.05886 -0.00000 -0.00000 0.00000 -0.00000 2.05886 R30 2.58381 -0.00000 0.00000 -0.00000 -0.00000 2.58381 R31 2.61470 0.00000 0.00000 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0.07352 D59 3.14095 0.00000 0.00000 -0.00000 -0.00000 3.14095 D60 -0.05873 -0.00000 -0.00000 -0.00000 -0.00000 -0.05873 D61 0.06076 -0.00000 0.00000 -0.00000 0.00000 0.06076 D62 -3.13892 -0.00000 -0.00000 -0.00000 -0.00000 -3.13892 D63 -3.11008 0.00000 0.00000 0.00000 0.00000 -3.11008 D64 0.09293 -0.00000 0.00000 0.00000 0.00000 0.09294 D65 0.09039 0.00000 0.00000 0.00000 0.00000 0.09039 D66 -2.98978 0.00000 0.00000 0.00000 0.00000 -2.98977 D67 -0.03950 -0.00000 -0.00000 0.00000 -0.00000 -0.03950 D68 3.03772 -0.00000 -0.00000 -0.00000 -0.00000 3.03772 D69 3.05696 0.00000 -0.00000 -0.00000 -0.00000 3.05696 D70 -0.04207 -0.00000 -0.00000 -0.00000 -0.00000 -0.04207 D71 0.07943 -0.00000 0.00000 0.00000 0.00000 0.07943 D72 -3.11948 -0.00000 0.00000 0.00000 0.00000 -3.11948 D73 -3.07084 -0.00000 0.00000 0.00000 0.00000 -3.07084 D74 0.01343 -0.00000 0.00000 0.00000 0.00000 0.01344 D75 0.00548 0.00000 -0.00000 0.00000 -0.00000 0.00548 D76 3.13649 0.00000 0.00000 -0.00000 0.00000 3.13649 D77 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-0.00100 0.00000 0.00000 -0.00000 0.00000 -0.00100 D96 3.14129 0.00000 -0.00000 -0.00000 -0.00000 3.14129 D97 3.13878 0.00000 0.00000 -0.00000 0.00000 3.13878 D98 -0.00211 0.00000 0.00000 -0.00000 0.00000 -0.00211 D99 0.00127 0.00000 -0.00000 -0.00000 -0.00000 0.00127 D100 -3.14101 0.00000 -0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14102 0.00000 0.00000 -0.00000 0.00000 -3.14102 D102 -0.00012 0.00000 0.00000 -0.00000 0.00000 -0.00012 D103 0.00042 -0.00000 -0.00000 0.00000 -0.00000 0.00042 D104 3.14086 -0.00000 -0.00000 -0.00000 -0.00000 3.14086 D105 -3.14048 -0.00000 -0.00000 0.00000 -0.00000 -3.14048 D106 -0.00004 0.00000 -0.00000 -0.00000 -0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-6.444862D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189132 5.348775 7.722802 2 9 0 -0.345434 7.423367 1.452411 3 9 0 2.948266 10.165692 4.809972 4 8 0 2.718543 5.927427 5.037920 5 1 0 1.770810 5.741464 4.992159 6 7 0 5.181581 6.079632 1.631562 7 7 0 4.919066 8.144135 2.521558 8 7 0 4.750292 7.192607 3.467524 9 7 0 1.878816 7.720682 8.749004 10 7 0 -0.095702 9.158464 15.950900 11 6 0 5.175231 7.425980 1.443126 12 6 0 4.906187 5.971967 2.918215 13 6 0 4.411841 7.545793 4.823396 14 6 0 2.910785 7.319998 5.133461 15 6 0 2.010852 8.103650 4.117717 16 6 0 1.194630 7.402366 3.224259 17 6 0 0.434504 8.112688 2.306102 18 6 0 0.409000 9.509898 2.294825 19 6 0 1.248549 10.186702 3.156517 20 6 0 2.045477 9.496290 4.026994 21 6 0 2.558669 7.840120 6.470724 22 6 0 2.200622 7.117794 7.595228 23 6 0 1.755486 5.497123 9.348258 24 6 0 1.636427 6.840596 9.730744 25 6 0 1.267196 7.315451 11.073829 26 6 0 1.078080 6.427461 12.141859 27 6 0 0.727418 6.897145 13.397882 28 6 0 0.560995 8.273577 13.604076 29 6 0 0.750019 9.170869 12.543214 30 6 0 1.100071 8.690663 11.291819 31 6 0 0.198895 8.761902 14.898396 32 1 0 5.370845 7.891883 0.486714 33 1 0 4.811335 5.058998 3.487819 34 1 0 1.176819 6.319827 3.183102 35 1 0 -0.311572 10.012468 1.650457 36 1 0 2.570866 8.917494 6.599151 37 1 0 1.598826 4.614576 9.953465 38 1 0 1.207598 5.359285 12.005233 39 1 0 0.583320 6.205098 14.220261 40 1 0 0.621200 10.235507 12.705351 41 1 0 1.247677 9.376697 10.465421 42 1 0 4.667945 8.593804 4.963854 43 1 0 4.993837 6.930083 5.513718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.074303 0.000000 3 F 5.680102 5.444449 0.000000 4 O 2.797089 4.947895 4.250603 0.000000 5 H 2.790271 4.453886 4.581854 0.966889 0.000000 6 N 6.825842 5.690836 5.637896 4.206305 4.800139 7 N 6.505345 5.420106 3.634224 4.011006 4.667784 8 N 5.297797 5.484556 3.726754 2.862661 3.647964 9 N 2.602946 7.633869 4.757917 4.206310 4.247688 10 N 9.350711 14.604079 11.593124 11.724023 11.629866 11 C 7.257128 5.520673 4.878631 4.604728 5.198395 12 C 5.554711 5.642222 4.999952 3.046460 3.766293 13 C 4.263083 5.831826 3.001016 2.352103 3.202987 14 C 3.333346 4.915666 2.864266 1.409021 1.952250 15 C 4.540679 3.621978 2.368539 2.466485 2.530255 16 C 5.044122 2.347698 3.636715 2.790541 2.493200 17 C 6.329185 1.346201 4.099170 4.177922 3.824045 18 C 7.067302 2.373278 3.633718 5.068793 4.830241 19 C 6.718720 3.616736 2.371370 4.882825 4.837611 20 C 5.557114 4.079454 1.369738 3.769850 3.886605 21 C 2.812660 5.812999 2.884123 2.395178 2.685374 22 C 1.773651 6.656575 4.195987 2.867934 2.975735 23 C 1.688834 8.394562 6.619237 4.437528 4.362973 24 C 2.561805 8.532186 6.082038 4.901781 4.866245 25 C 3.993390 9.756225 7.084192 6.361228 6.302205 26 C 4.682527 10.829706 8.439700 7.308016 7.215863 27 C 6.061401 12.005091 9.453452 8.648346 8.548710 28 C 6.767177 12.215050 9.306741 9.139938 9.057614 29 C 6.317896 11.280943 8.100925 8.409782 8.355912 30 C 5.009206 10.025441 6.899701 7.026107 6.988088 31 C 8.191437 13.523406 10.550165 10.564652 10.475090 32 H 8.303714 5.816178 5.452490 5.622034 6.154964 33 H 4.989489 6.027055 5.594411 2.745316 3.460287 34 H 4.751484 2.555454 4.536012 2.443612 1.989979 35 H 8.054622 2.596886 4.542308 6.110979 5.809025 36 H 3.760860 6.101325 2.213954 3.376352 3.648243 37 H 2.421439 9.161735 7.687093 5.209600 5.090581 38 H 4.393488 10.864364 8.826282 7.151867 7.046026 39 H 6.747510 12.859423 10.480115 9.431419 9.315737 40 H 7.152926 11.639209 8.231472 9.041455 9.000631 41 H 4.963109 9.358838 5.958072 6.596869 6.591297 42 H 4.928136 6.231703 2.334910 3.303820 4.065715 43 H 3.904736 6.726467 3.892144 2.531534 3.474585 6 7 8 9 10 6 N 0.000000 7 N 2.263444 0.000000 8 N 2.189859 1.352310 0.000000 9 N 8.016189 6.942875 6.034755 0.000000 10 N 15.568313 14.370943 13.534509 7.604818 0.000000 11 C 1.359486 1.320751 2.081640 8.020539 15.532538 12 C 1.320194 2.208125 1.347593 6.798608 14.318643 13 C 3.595822 2.431820 1.441415 4.675168 12.113629 14 C 4.354116 3.396238 2.485027 3.781224 11.376991 15 C 4.509007 3.317691 2.959271 4.648969 12.065423 16 C 4.492448 3.862050 3.570141 5.576041 12.911864 17 C 5.207981 4.489845 4.563056 6.614431 13.695083 18 C 5.914742 4.717776 5.058841 6.856973 13.669917 19 C 5.887466 4.248288 4.617741 6.144461 12.905834 20 C 5.219846 3.514566 3.596663 5.047567 12.119336 21 C 5.778968 4.610836 3.773816 2.380552 9.932647 22 C 6.747534 5.846832 4.852252 1.340981 8.902510 23 C 8.463146 7.976135 6.813703 2.306193 7.773493 24 C 8.873778 8.027907 7.003427 1.340566 6.860257 25 C 10.295925 9.336178 8.366775 2.437849 5.388878 26 C 11.288315 10.500016 9.450644 3.718207 4.831660 27 C 12.607704 11.722599 10.718340 4.859629 3.508417 28 C 13.019383 11.909314 11.021270 5.061035 2.592654 29 C 12.176150 10.902693 10.113547 4.215834 3.511086 30 C 10.807255 9.581278 8.762868 2.830762 4.832779 31 C 14.423267 13.260761 12.403336 6.459203 1.162675 32 H 2.151918 2.099601 3.123988 8.971567 16.450788 33 H 2.150458 3.234708 2.134578 6.585156 14.007605 34 H 4.301522 4.215466 3.689492 5.782254 13.141303 35 H 6.755908 5.622194 6.072547 7.774282 14.327547 36 H 6.288580 4.768532 4.187149 2.556004 9.727480 37 H 9.178050 8.872149 7.658029 3.343205 7.712819 38 H 11.132138 10.557958 9.423599 4.077960 5.630332 39 H 13.402802 12.626092 11.574116 5.823226 3.489779 40 H 12.676640 11.249673 10.566271 4.853723 3.493931 41 H 10.216815 8.837605 8.124600 2.467147 5.651794 42 H 4.205836 2.496011 2.051618 4.782149 11.988593 43 H 3.978649 3.229943 2.077292 4.560206 11.823869 11 12 13 14 15 11 C 0.000000 12 C 2.088643 0.000000 13 C 3.467470 2.520123 0.000000 14 C 4.330995 3.272022 1.549288 0.000000 15 C 4.198330 3.790230 2.563969 1.567075 0.000000 16 C 4.360983 3.989406 3.595588 2.568467 1.398672 17 C 4.867318 4.995329 4.741028 3.841130 2.401438 18 C 5.271153 5.755889 5.125828 4.371778 2.804710 19 C 5.096678 5.585615 4.445143 3.858669 2.417461 20 C 4.556086 4.672676 3.168339 2.590226 1.396021 21 C 5.682838 4.649855 2.496910 1.477425 2.430266 22 C 6.840442 5.523355 3.571516 2.570120 3.619532 23 C 8.826452 7.176199 5.632730 4.735198 5.849594 24 C 9.030527 7.606339 5.681751 4.794667 5.765550 25 C 10.394008 9.031126 7.000698 6.163553 7.040013 26 C 11.499851 9.996873 8.119392 7.298841 8.250244 27 C 12.766319 11.319959 9.355080 8.558420 9.445862 28 C 13.034505 11.762896 9.615562 8.842067 9.598019 29 C 12.076385 10.961172 8.697436 7.937195 8.585898 30 C 10.733271 9.591405 7.356564 6.563747 7.255469 31 C 14.408085 13.170690 10.987878 10.236572 10.951691 32 H 1.081690 3.132760 4.454916 5.288781 4.951624 33 H 3.148936 1.080258 2.850879 3.381175 4.184421 34 H 4.498709 3.754910 3.828697 2.794795 2.179711 35 H 6.069425 6.719961 6.201827 5.455666 3.889038 36 H 5.965897 5.261097 2.902423 2.194490 2.670856 37 H 9.649899 7.891507 6.543906 5.680932 6.811708 38 H 11.470460 9.829997 8.162523 7.346190 8.389855 39 H 13.631998 12.102799 10.235043 9.446165 10.378041 40 H 12.468776 11.503344 9.150341 8.430653 8.956752 41 H 10.031590 9.051917 6.722841 5.951953 6.518928 42 H 3.743885 3.333981 1.087955 2.176915 2.831315 43 H 4.104697 2.768086 1.092869 2.153076 3.496324 16 17 18 19 20 16 C 0.000000 17 C 1.387574 0.000000 18 C 2.433671 1.397488 0.000000 19 C 2.785681 2.384828 1.380369 0.000000 20 C 2.398508 2.733324 2.382992 1.367295 0.000000 21 C 3.548487 4.682996 4.984713 4.266946 2.996344 22 C 4.494260 5.664261 6.084928 5.479672 4.291108 23 C 6.438002 7.627459 8.225953 7.783752 6.662828 24 C 6.545618 7.628116 7.995289 7.386971 6.304982 25 C 7.850387 8.843190 9.089721 8.421892 7.417524 26 C 8.971489 9.999815 10.339883 9.741526 8.729525 27 C 10.196869 11.162031 11.410773 10.769323 9.813581 28 C 10.435569 11.299828 11.377643 10.643509 9.768276 29 C 9.495693 10.296492 10.259664 9.454656 8.620331 30 C 8.170322 9.028851 9.060608 8.273048 7.370244 31 C 11.795139 12.611220 12.627496 11.874492 11.051542 32 H 5.017425 5.265585 5.523327 5.421011 5.115249 33 H 4.317568 5.466089 6.372935 6.252723 5.256447 34 H 1.083467 2.129439 3.399285 3.867631 3.399505 35 H 3.399726 2.143750 1.089501 2.175443 3.386747 36 H 3.947092 4.862307 4.853023 3.900147 2.688314 37 H 7.295023 8.489677 9.167041 8.796010 7.691144 38 H 9.015534 10.111976 10.590438 10.079951 9.026026 39 H 11.077870 12.066824 12.376111 11.777187 10.810760 40 H 9.911943 10.615348 10.437941 9.569545 8.825468 41 H 7.505679 8.296593 8.214607 7.353652 6.488769 42 H 4.063204 5.021667 5.108968 4.182829 2.927375 43 H 4.460790 5.698673 6.167451 5.494465 4.181936 21 22 23 24 25 21 C 0.000000 22 C 1.383641 0.000000 23 C 3.796701 2.428545 0.000000 24 C 3.532324 2.226114 1.401924 0.000000 25 C 4.809549 3.607079 2.553887 1.471630 0.000000 26 C 6.029057 4.733763 3.021360 2.509165 1.401777 27 C 7.226908 5.990810 4.406409 3.778544 2.422305 28 C 7.420466 6.334861 5.219914 4.267633 2.796225 29 C 6.474353 5.549948 4.971430 3.758440 2.422630 30 C 5.108218 4.165322 3.795483 2.479390 1.402376 31 C 8.800221 7.748953 6.624636 5.697591 4.226204 32 H 6.612063 7.821797 9.865731 10.025127 11.369223 33 H 4.659062 5.284437 6.623813 7.226911 8.671796 34 H 3.876758 4.599107 6.246667 6.584380 7.953805 35 H 6.016008 7.073229 9.160634 8.896433 9.928060 36 H 1.085070 2.090016 4.463335 3.872151 4.928371 37 H 4.843028 3.491353 1.081531 2.237451 2.942774 38 H 6.213754 4.850422 2.716376 2.747996 2.167406 39 H 8.162758 6.880388 5.060792 4.654960 3.405965 40 H 6.954297 6.190966 5.916837 4.626488 3.406743 41 H 4.476313 3.774752 4.069032 2.668836 2.149251 42 H 2.699582 3.897489 6.106951 5.914988 7.108522 43 H 2.770211 3.488549 5.219577 5.391060 6.704566 26 27 28 29 30 26 C 0.000000 27 C 1.386059 0.000000 28 C 2.411142 1.401706 0.000000 29 C 2.791952 2.429154 1.402245 0.000000 30 C 2.417672 2.791251 2.410622 1.385324 0.000000 31 C 3.717672 2.451163 1.429980 2.453136 3.718145 32 H 12.506589 13.756787 13.976607 12.974861 11.645937 33 H 9.523774 10.875040 11.434053 10.742529 9.373626 34 H 8.959948 10.240947 10.620409 9.793992 8.448553 35 H 11.173761 12.197817 12.110910 10.976676 9.833401 36 H 6.257019 7.328222 7.315954 6.221861 4.922988 37 H 2.889082 4.222970 5.271845 5.309150 4.319078 38 H 1.084639 2.129567 3.386369 3.876464 3.408607 39 H 2.148019 1.084435 2.158423 3.411169 3.875673 40 H 3.876529 3.411091 2.158819 1.084591 2.148007 41 H 3.396646 3.875329 3.396993 2.146451 1.084142 42 H 8.312878 9.462518 9.571992 8.551599 7.265139 43 H 7.714794 8.964567 9.322498 8.511459 7.186620 31 32 33 34 35 31 C 0.000000 32 H 15.336316 0.000000 33 H 12.852524 4.164724 0.000000 34 H 12.007006 5.227974 3.859047 0.000000 35 H 13.316621 6.175844 7.359140 4.266135 0.000000 36 H 8.632956 6.801004 5.439492 4.512276 5.830695 37 H 6.603974 10.704590 7.233416 6.994555 10.085971 38 H 4.578829 12.506917 9.253293 8.874322 11.453445 39 H 2.672994 14.641583 11.592021 11.053700 13.164227 40 H 2.675687 13.317162 11.371735 10.310892 11.096419 41 H 4.596650 10.898614 8.945899 7.898205 8.974355 42 H 10.894761 4.586016 3.833287 4.531005 6.147097 43 H 10.696693 5.132052 2.763789 4.513735 7.250742 36 37 38 39 40 36 H 0.000000 37 H 5.541785 0.000000 38 H 6.614006 2.217522 0.000000 39 H 8.329990 4.665464 2.451830 0.000000 40 H 6.544008 6.334311 4.961005 4.305877 0.000000 41 H 4.112145 4.802417 4.302584 4.959761 2.479378 42 H 2.678939 7.081665 8.486292 10.395728 8.888314 43 H 3.316437 6.049713 7.677421 9.786836 9.042421 41 42 43 41 H 0.000000 42 H 6.525213 0.000000 43 H 6.673755 1.782281 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149779 0.0583448 0.0552110 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4233404572 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-76523.chk" B after Tr= 0.000031 -0.000018 0.000010 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 200. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2942 554. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1325. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3226 1013. Error on total polarization charges = 0.00859 SCF Done: E(RAPF) = -1753.54146661 A.U. after 5 cycles NFock= 5 Conv=0.91D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000000024 0.000000060 2 9 -0.000001167 -0.000000418 0.000000554 3 9 -0.000000737 0.000000015 -0.000000252 4 8 -0.000000234 0.000000002 -0.000000074 5 1 -0.000000223 -0.000000095 0.000000140 6 7 -0.000000988 0.000000151 -0.000000614 7 7 -0.000001009 0.000000161 -0.000000613 8 7 -0.000000708 0.000000159 -0.000000557 9 7 0.000000390 0.000000016 0.000000051 10 7 0.000001806 0.000000026 0.000000448 11 6 -0.000001176 0.000000170 -0.000000650 12 6 -0.000000707 0.000000179 -0.000000546 13 6 -0.000000450 0.000000173 -0.000000483 14 6 -0.000000356 0.000000022 -0.000000147 15 6 -0.000000663 -0.000000095 0.000000018 16 6 -0.000000788 -0.000000199 0.000000208 17 6 -0.000001058 -0.000000321 0.000000366 18 6 -0.000001211 -0.000000340 0.000000322 19 6 -0.000001084 -0.000000180 0.000000128 20 6 -0.000000815 -0.000000099 -0.000000020 21 6 -0.000000125 0.000000027 -0.000000088 22 6 0.000000199 0.000000036 0.000000008 23 6 0.000000750 0.000000027 0.000000145 24 6 0.000000694 0.000000033 0.000000136 25 6 0.000000938 0.000000025 0.000000199 26 6 0.000001265 0.000000038 0.000000281 27 6 0.000001489 0.000000059 0.000000337 28 6 0.000001387 0.000000029 0.000000329 29 6 0.000001052 0.000000002 0.000000277 30 6 0.000000830 0.000000023 0.000000206 31 6 0.000001623 0.000000018 0.000000371 32 1 -0.000001430 0.000000149 -0.000000712 33 1 -0.000000482 0.000000180 -0.000000505 34 1 -0.000000679 -0.000000213 0.000000253 35 1 -0.000001401 -0.000000408 0.000000466 36 1 -0.000000207 0.000000031 -0.000000128 37 1 0.000000974 0.000000026 0.000000211 38 1 0.000001348 0.000000046 0.000000273 39 1 0.000001743 0.000000047 0.000000382 40 1 0.000000983 0.000000002 0.000000255 41 1 0.000000584 0.000000007 0.000000144 42 1 -0.000000531 0.000000208 -0.000000578 43 1 -0.000000233 0.000000260 -0.000000598 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001806 RMS 0.000000603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000030 RMS 0.000000007 Search for a local minimum. Step number 39 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 39 DE= -2.50D-11 DEPred=-6.44D-12 R= 3.88D+00 Trust test= 3.88D+00 RLast= 7.08D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00058 0.00315 0.00467 0.00576 0.00914 Eigenvalues --- 0.01205 0.01504 0.01528 0.01703 0.01785 Eigenvalues --- 0.01813 0.01863 0.01894 0.02020 0.02063 Eigenvalues --- 0.02064 0.02100 0.02127 0.02132 0.02169 Eigenvalues --- 0.02169 0.02176 0.02200 0.02207 0.02234 Eigenvalues --- 0.02293 0.02358 0.02398 0.02474 0.02510 Eigenvalues --- 0.02550 0.03870 0.04713 0.04787 0.05501 Eigenvalues --- 0.05816 0.06274 0.06538 0.07212 0.07392 Eigenvalues --- 0.07869 0.08353 0.09406 0.12035 0.12751 Eigenvalues --- 0.15298 0.15711 0.15820 0.15931 0.15948 Eigenvalues --- 0.15988 0.16003 0.16005 0.16022 0.16100 Eigenvalues --- 0.16241 0.16591 0.18756 0.20742 0.22041 Eigenvalues --- 0.22653 0.22956 0.23236 0.23565 0.23746 Eigenvalues --- 0.23909 0.24258 0.24385 0.24733 0.24948 Eigenvalues --- 0.25069 0.25155 0.25368 0.25818 0.26071 Eigenvalues --- 0.27275 0.28316 0.32037 0.33044 0.34224 Eigenvalues --- 0.34399 0.34684 0.34959 0.35192 0.35314 Eigenvalues --- 0.35357 0.35376 0.35447 0.35539 0.35723 Eigenvalues --- 0.35807 0.35924 0.36295 0.36683 0.39610 Eigenvalues --- 0.40171 0.40867 0.41169 0.41791 0.42381 Eigenvalues --- 0.42938 0.43543 0.44544 0.45381 0.45524 Eigenvalues --- 0.46392 0.46463 0.46676 0.46830 0.48688 Eigenvalues --- 0.49132 0.51031 0.51496 0.51939 0.52166 Eigenvalues --- 0.53480 0.54170 0.54428 0.55385 0.56725 Eigenvalues --- 0.59901 0.65854 1.26341 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-1.34446370D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.82510877D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002995 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35171 0.00000 0.00000 0.00000 0.00000 3.35171 R2 3.19143 -0.00000 0.00000 -0.00000 -0.00000 3.19143 R3 2.54395 -0.00000 0.00000 0.00000 0.00000 2.54395 R4 2.58843 -0.00000 0.00000 0.00000 0.00000 2.58843 R5 1.82715 -0.00000 0.00000 0.00000 0.00000 1.82716 R6 2.66266 0.00000 0.00000 0.00000 0.00000 2.66266 R7 2.56906 0.00000 0.00000 0.00000 0.00000 2.56906 R8 2.49480 0.00000 0.00000 -0.00000 -0.00000 2.49480 R9 2.55550 0.00000 0.00000 -0.00000 -0.00000 2.55550 R10 2.49586 -0.00000 0.00000 -0.00000 -0.00000 2.49586 R11 2.54658 -0.00000 0.00000 0.00000 0.00000 2.54658 R12 2.72388 0.00000 0.00000 -0.00000 -0.00000 2.72388 R13 2.53409 -0.00000 0.00000 0.00000 0.00000 2.53409 R14 2.53330 -0.00000 0.00000 -0.00000 -0.00000 2.53330 R15 2.19714 0.00000 0.00000 -0.00000 -0.00000 2.19714 R16 2.04410 0.00000 0.00000 0.00000 0.00000 2.04410 R17 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92773 -0.00000 0.00000 0.00000 0.00000 2.92773 R19 2.05594 0.00000 0.00000 0.00000 0.00000 2.05594 R20 2.06522 -0.00000 0.00000 -0.00000 -0.00000 2.06522 R21 2.96134 0.00000 0.00000 -0.00000 -0.00000 2.96134 R22 2.79193 -0.00000 0.00000 0.00000 0.00000 2.79193 R23 2.64311 -0.00000 0.00000 -0.00000 -0.00000 2.64311 R24 2.63810 0.00000 0.00000 -0.00000 -0.00000 2.63810 R25 2.62214 -0.00000 0.00000 0.00000 0.00000 2.62214 R26 2.04746 0.00000 0.00000 -0.00000 -0.00000 2.04746 R27 2.64087 -0.00000 0.00000 -0.00000 -0.00000 2.64087 R28 2.60852 0.00000 0.00000 0.00000 0.00000 2.60852 R29 2.05886 0.00000 0.00000 -0.00000 -0.00000 2.05886 R30 2.58381 0.00000 0.00000 0.00000 0.00000 2.58381 R31 2.61470 -0.00000 0.00000 -0.00000 -0.00000 2.61470 R32 2.05049 -0.00000 0.00000 -0.00000 -0.00000 2.05049 R33 2.64925 0.00000 0.00000 -0.00000 -0.00000 2.64925 R34 2.04380 0.00000 0.00000 -0.00000 -0.00000 2.04380 R35 2.78098 0.00000 0.00000 -0.00000 -0.00000 2.78098 R36 2.64897 0.00000 0.00000 -0.00000 -0.00000 2.64897 R37 2.65011 0.00000 0.00000 -0.00000 -0.00000 2.65011 R38 2.61927 -0.00000 0.00000 0.00000 0.00000 2.61927 R39 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R40 2.64884 -0.00000 0.00000 0.00000 0.00000 2.64884 R41 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 R42 2.64986 -0.00000 0.00000 0.00000 0.00000 2.64986 R43 2.70227 -0.00000 0.00000 -0.00000 -0.00000 2.70227 R44 2.61788 -0.00000 0.00000 0.00000 0.00000 2.61788 R45 2.04958 -0.00000 0.00000 0.00000 0.00000 2.04958 R46 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 A1 1.55408 -0.00000 0.00000 -0.00000 -0.00000 1.55408 A2 1.90395 -0.00000 0.00000 -0.00000 -0.00000 1.90395 A3 1.78736 -0.00000 0.00000 0.00000 0.00000 1.78736 A4 1.78522 0.00000 0.00000 0.00000 0.00000 1.78522 A5 1.91534 0.00000 0.00000 -0.00000 -0.00000 1.91534 A6 2.11169 -0.00000 0.00000 0.00000 0.00000 2.11169 A7 2.25562 -0.00000 0.00000 0.00000 0.00000 2.25562 A8 1.95879 0.00000 0.00000 -0.00000 -0.00000 1.95879 A9 2.01111 -0.00000 0.00000 -0.00000 -0.00000 2.01111 A10 2.15108 -0.00000 0.00000 0.00000 0.00000 2.15108 A11 2.12097 0.00000 0.00000 0.00000 0.00000 2.12097 A12 1.92573 0.00000 0.00000 -0.00000 -0.00000 1.92573 A13 2.21571 -0.00000 0.00000 0.00000 0.00000 2.21571 A14 2.14175 -0.00000 0.00000 0.00000 0.00000 2.14175 A15 1.96064 -0.00000 0.00000 0.00000 0.00000 1.96064 A16 1.87780 0.00000 0.00000 0.00000 0.00000 1.87780 A17 1.90825 0.00000 0.00000 -0.00000 -0.00000 1.90825 A18 1.92050 0.00000 0.00000 -0.00000 -0.00000 1.92050 A19 1.88329 -0.00000 0.00000 0.00000 0.00000 1.88329 A20 1.91325 -0.00000 0.00000 0.00000 0.00000 1.91325 A21 1.83657 -0.00000 0.00000 -0.00000 -0.00000 1.83657 A22 1.95189 0.00000 0.00000 -0.00000 -0.00000 1.95189 A23 1.95713 -0.00000 0.00000 -0.00000 -0.00000 1.95713 A24 1.93242 -0.00000 0.00000 -0.00000 -0.00000 1.93242 A25 1.93987 0.00000 0.00000 -0.00000 -0.00000 1.93987 A26 1.84811 -0.00000 0.00000 0.00000 0.00000 1.84811 A27 2.09260 0.00000 0.00000 -0.00000 -0.00000 2.09260 A28 2.12556 -0.00000 0.00000 0.00000 0.00000 2.12556 A29 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 A30 2.07796 -0.00000 0.00000 -0.00000 -0.00000 2.07796 A31 2.13509 0.00000 0.00000 -0.00000 -0.00000 2.13509 A32 2.06842 0.00000 0.00000 0.00000 0.00000 2.06842 A33 2.06561 0.00000 0.00000 0.00000 0.00000 2.06561 A34 2.09008 -0.00000 0.00000 -0.00000 -0.00000 2.09008 A35 2.12604 0.00000 0.00000 0.00000 0.00000 2.12604 A36 2.06471 0.00000 0.00000 -0.00000 -0.00000 2.06471 A37 2.06921 0.00000 0.00000 0.00000 0.00000 2.06921 A38 2.14753 -0.00000 0.00000 -0.00000 -0.00000 2.14753 A39 2.09941 -0.00000 0.00000 -0.00000 -0.00000 2.09941 A40 2.05638 -0.00000 0.00000 0.00000 0.00000 2.05638 A41 2.09590 -0.00000 0.00000 -0.00000 -0.00000 2.09590 A42 2.13015 0.00000 0.00000 0.00000 0.00000 2.13015 A43 2.23128 -0.00000 0.00000 -0.00000 -0.00000 2.23128 A44 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 A45 2.00983 0.00000 0.00000 0.00000 0.00000 2.00983 A46 1.96597 0.00000 0.00000 0.00000 0.00000 1.96597 A47 2.19053 -0.00000 0.00000 -0.00000 -0.00000 2.19053 A48 2.12545 0.00000 0.00000 -0.00000 -0.00000 2.12545 A49 1.94827 -0.00000 0.00000 -0.00000 -0.00000 1.94827 A50 2.09913 -0.00000 0.00000 0.00000 0.00000 2.09913 A51 2.23575 0.00000 0.00000 -0.00000 -0.00000 2.23575 A52 1.99761 -0.00000 0.00000 0.00000 0.00000 1.99761 A53 2.09658 0.00000 0.00000 0.00000 0.00000 2.09658 A54 2.18894 -0.00000 0.00000 -0.00000 -0.00000 2.18894 A55 2.12328 0.00000 0.00000 -0.00000 -0.00000 2.12328 A56 2.08081 0.00000 0.00000 0.00000 0.00000 2.08081 A57 2.07910 -0.00000 0.00000 0.00000 0.00000 2.07910 A58 2.10587 -0.00000 0.00000 -0.00000 -0.00000 2.10587 A59 2.10805 0.00000 0.00000 -0.00000 -0.00000 2.10805 A60 2.06926 0.00000 0.00000 0.00000 0.00000 2.06926 A61 2.08989 0.00000 0.00000 -0.00000 -0.00000 2.08989 A62 2.09968 -0.00000 0.00000 0.00000 0.00000 2.09968 A63 2.09362 0.00000 0.00000 0.00000 0.00000 2.09362 A64 2.09562 0.00000 0.00000 0.00000 0.00000 2.09562 A65 2.09272 -0.00000 0.00000 -0.00000 -0.00000 2.09272 A66 2.09484 -0.00000 0.00000 -0.00000 -0.00000 2.09484 A67 2.08939 0.00000 0.00000 -0.00000 -0.00000 2.08939 A68 2.09326 0.00000 0.00000 0.00000 0.00000 2.09326 A69 2.10054 -0.00000 0.00000 0.00000 0.00000 2.10054 A70 2.10651 -0.00000 0.00000 -0.00000 -0.00000 2.10651 A71 2.07810 -0.00000 0.00000 0.00000 0.00000 2.07810 A72 2.09858 0.00000 0.00000 0.00000 0.00000 2.09858 A73 3.14117 -0.00000 0.00000 0.00000 0.00000 3.14117 A74 3.14140 0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00601 -0.00000 0.00000 -0.00000 -0.00000 -0.00601 D2 3.08279 -0.00000 0.00000 -0.00000 -0.00000 3.08279 D3 0.00033 0.00000 0.00000 -0.00000 -0.00000 0.00033 D4 3.13427 0.00000 0.00000 -0.00000 -0.00000 3.13427 D5 -2.88654 0.00000 0.00000 -0.00000 -0.00000 -2.88654 D6 -0.78743 -0.00000 0.00000 -0.00000 -0.00000 -0.78743 D7 1.28560 -0.00000 0.00000 -0.00000 -0.00000 1.28560 D8 0.00247 0.00000 0.00000 -0.00000 -0.00000 0.00247 D9 3.13680 -0.00000 0.00000 -0.00000 -0.00000 3.13680 D10 -0.00473 -0.00000 0.00000 0.00000 0.00000 -0.00473 D11 3.13787 -0.00000 0.00000 -0.00000 -0.00000 3.13787 D12 -0.00371 -0.00000 0.00000 0.00000 0.00000 -0.00371 D13 -3.11325 -0.00000 0.00000 -0.00000 -0.00000 -3.11325 D14 0.00075 0.00000 0.00000 -0.00000 -0.00000 0.00075 D15 -3.13372 0.00000 0.00000 -0.00000 -0.00000 -3.13372 D16 0.00561 0.00000 0.00000 -0.00000 -0.00000 0.00561 D17 -3.13694 0.00000 0.00000 -0.00000 -0.00000 -3.13694 D18 3.11173 0.00000 0.00000 0.00000 0.00000 3.11173 D19 -0.03082 0.00000 0.00000 0.00000 0.00000 -0.03082 D20 1.78400 0.00000 0.00000 0.00000 0.00000 1.78400 D21 -0.33228 0.00000 0.00000 0.00000 0.00000 -0.33228 D22 -2.40894 0.00000 0.00000 0.00000 0.00000 -2.40893 D23 -1.31864 0.00000 0.00000 0.00000 0.00000 -1.31864 D24 2.84826 0.00000 0.00000 0.00000 0.00000 2.84826 D25 0.77161 0.00000 0.00000 0.00000 0.00000 0.77161 D26 0.01023 0.00000 0.00000 0.00000 0.00000 0.01023 D27 -3.08082 0.00000 0.00000 0.00000 0.00000 -3.08082 D28 -0.01016 -0.00000 0.00000 -0.00000 -0.00000 -0.01016 D29 3.14140 -0.00000 0.00000 0.00000 0.00000 3.14140 D30 1.13872 -0.00000 0.00000 -0.00000 -0.00000 1.13872 D31 -0.97318 -0.00000 0.00000 -0.00000 -0.00000 -0.97318 D32 -3.02214 -0.00000 0.00000 -0.00000 -0.00000 -3.02214 D33 -3.05283 0.00000 0.00000 -0.00000 -0.00000 -3.05283 D34 1.11845 -0.00000 0.00000 -0.00000 -0.00000 1.11845 D35 -0.93050 -0.00000 0.00000 -0.00000 -0.00000 -0.93051 D36 -0.96598 0.00000 0.00000 -0.00000 -0.00000 -0.96598 D37 -3.07789 -0.00000 0.00000 -0.00000 -0.00000 -3.07789 D38 1.15634 0.00000 0.00000 -0.00000 -0.00000 1.15634 D39 -0.04641 0.00000 0.00000 -0.00000 -0.00000 -0.04641 D40 -3.13060 0.00000 0.00000 -0.00000 -0.00000 -3.13060 D41 1.99573 -0.00000 0.00000 -0.00000 -0.00000 1.99573 D42 -1.08846 -0.00000 0.00000 -0.00000 -0.00000 -1.08846 D43 -2.18300 -0.00000 0.00000 -0.00000 -0.00000 -2.18300 D44 1.01599 0.00000 0.00000 -0.00000 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-3.11008 0.00000 0.00000 -0.00000 -0.00000 -3.11008 D64 0.09294 0.00000 0.00000 -0.00000 -0.00000 0.09293 D65 0.09039 -0.00000 0.00000 -0.00000 -0.00000 0.09039 D66 -2.98977 -0.00000 0.00000 -0.00000 -0.00000 -2.98978 D67 -0.03950 0.00000 0.00000 0.00000 0.00000 -0.03950 D68 3.03772 0.00000 0.00000 0.00000 0.00000 3.03772 D69 3.05696 -0.00000 0.00000 0.00000 0.00000 3.05696 D70 -0.04207 0.00000 0.00000 0.00000 0.00000 -0.04207 D71 0.07943 0.00000 0.00000 -0.00000 -0.00000 0.07943 D72 -3.11948 0.00000 0.00000 -0.00000 -0.00000 -3.11948 D73 -3.07084 0.00000 0.00000 -0.00000 -0.00000 -3.07084 D74 0.01344 0.00000 0.00000 -0.00000 -0.00000 0.01343 D75 0.00548 -0.00000 0.00000 0.00000 0.00000 0.00548 D76 3.13649 -0.00000 0.00000 -0.00000 -0.00000 3.13649 D77 -3.12772 -0.00000 0.00000 0.00001 0.00001 -3.12771 D78 0.00329 0.00000 0.00000 0.00000 0.00000 0.00330 D79 -3.07992 0.00000 0.00000 0.00005 0.00005 -3.07988 D80 0.06168 0.00000 0.00000 0.00004 0.00004 0.06172 D81 0.07281 0.00000 0.00000 0.00005 0.00005 0.07285 D82 -3.06878 0.00000 0.00000 0.00005 0.00005 -3.06873 D83 -3.13895 -0.00000 0.00000 0.00000 0.00000 -3.13895 D84 0.00805 0.00000 0.00000 0.00000 0.00000 0.00805 D85 0.00263 -0.00000 0.00000 0.00000 0.00000 0.00263 D86 -3.13355 0.00000 0.00000 0.00001 0.00001 -3.13355 D87 3.13923 -0.00000 0.00000 -0.00000 -0.00000 3.13923 D88 -0.00122 0.00000 0.00000 -0.00000 -0.00000 -0.00122 D89 -0.00236 -0.00000 0.00000 -0.00000 -0.00000 -0.00236 D90 3.14038 0.00000 0.00000 -0.00000 -0.00000 3.14038 D91 -0.00097 0.00000 0.00000 -0.00000 -0.00000 -0.00097 D92 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D93 3.13533 -0.00000 0.00000 -0.00000 -0.00000 3.13533 D94 -0.00445 -0.00000 0.00000 -0.00000 -0.00000 -0.00445 D95 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D96 3.14129 -0.00000 0.00000 0.00000 0.00000 3.14129 D97 3.13878 -0.00000 0.00000 -0.00000 -0.00000 3.13878 D98 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00211 D99 0.00127 -0.00000 0.00000 0.00000 0.00000 0.00127 D100 -3.14101 -0.00000 0.00000 0.00000 0.00000 -3.14101 D101 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D102 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D103 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D104 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D105 -3.14048 0.00000 0.00000 0.00000 0.00000 -3.14047 D106 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000185 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.784304D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189115 5.348776 7.722799 2 9 0 -0.345425 7.423389 1.452395 3 9 0 2.948275 10.165692 4.809975 4 8 0 2.718527 5.927428 5.037917 5 1 0 1.770793 5.741471 4.992155 6 7 0 5.181579 6.079619 1.631569 7 7 0 4.919073 8.144123 2.521564 8 7 0 4.750289 7.192596 3.467530 9 7 0 1.878811 7.720683 8.749003 10 7 0 -0.095691 9.158458 15.950907 11 6 0 5.175237 7.425967 1.443133 12 6 0 4.906179 5.971955 2.918221 13 6 0 4.411835 7.545784 4.823400 14 6 0 2.910777 7.319998 5.133460 15 6 0 2.010852 8.103657 4.117713 16 6 0 1.194631 7.402378 3.224251 17 6 0 0.434513 8.112705 2.306090 18 6 0 0.409018 9.509916 2.294815 19 6 0 1.248566 10.186713 3.156511 20 6 0 2.045486 9.496296 4.026992 21 6 0 2.558661 7.840120 6.470722 22 6 0 2.200612 7.117796 7.595227 23 6 0 1.755474 5.497124 9.348256 24 6 0 1.636422 6.840598 9.730744 25 6 0 1.267195 7.315451 11.073830 26 6 0 1.078133 6.427464 12.141872 27 6 0 0.727473 6.897146 13.397896 28 6 0 0.561000 8.273574 13.604080 29 6 0 0.749971 9.170863 12.543205 30 6 0 1.100021 8.690659 11.291809 31 6 0 0.198902 8.761897 14.898401 32 1 0 5.370858 7.891868 0.486722 33 1 0 4.811319 5.058987 3.487825 34 1 0 1.176814 6.319839 3.183093 35 1 0 -0.311548 10.012490 1.650443 36 1 0 2.570862 8.917494 6.599151 37 1 0 1.598808 4.614578 9.953462 38 1 0 1.207695 5.359292 12.005254 39 1 0 0.583418 6.205102 14.220284 40 1 0 0.621113 10.235497 12.705335 41 1 0 1.247586 9.376691 10.465402 42 1 0 4.667945 8.593794 4.963859 43 1 0 4.993826 6.930070 5.513724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.074311 0.000000 3 F 5.680101 5.444449 0.000000 4 O 2.797089 4.947895 4.250603 0.000000 5 H 2.790272 4.453888 4.581854 0.966889 0.000000 6 N 6.825837 5.690834 5.637899 4.206304 4.800140 7 N 6.505342 5.420103 3.634227 4.011006 4.667786 8 N 5.297792 5.484554 3.726756 2.862661 3.647965 9 N 2.602946 7.633878 4.757916 4.206311 4.247689 10 N 9.350710 14.604097 11.593128 11.724023 11.629867 11 C 7.257124 5.520671 4.878635 4.604728 5.198397 12 C 5.554705 5.642220 4.999955 3.046459 3.766294 13 C 4.263079 5.831824 3.001017 2.352103 3.202988 14 C 3.333345 4.915666 2.864266 1.409021 1.952250 15 C 4.540681 3.621978 2.368539 2.466485 2.530256 16 C 5.044127 2.347698 3.636715 2.790541 2.493202 17 C 6.329191 1.346201 4.099170 4.177922 3.824047 18 C 7.067308 2.373278 3.633718 5.068792 4.830243 19 C 6.718724 3.616736 2.371370 4.882825 4.837612 20 C 5.557116 4.079454 1.369738 3.769850 3.886606 21 C 2.812660 5.813002 2.884123 2.395178 2.685373 22 C 1.773651 6.656581 4.195986 2.867934 2.975735 23 C 1.688834 8.394574 6.619236 4.437527 4.362975 24 C 2.561805 8.532198 6.082037 4.901780 4.866247 25 C 3.993389 9.756239 7.084193 6.361228 6.302206 26 C 4.682526 10.829741 8.439697 7.308016 7.215872 27 C 6.061400 12.005125 9.453451 8.648346 8.548718 28 C 6.767176 12.215067 9.306744 9.139938 9.057616 29 C 6.317895 11.280941 8.100931 8.409782 8.355906 30 C 5.009206 10.025435 6.899706 7.026106 6.988082 31 C 8.191435 13.523423 10.550168 10.564652 10.475091 32 H 8.303711 5.816175 5.452495 5.622034 6.154966 33 H 4.989482 6.027054 5.594412 2.745315 3.460288 34 H 4.751489 2.555454 4.536012 2.443611 1.989981 35 H 8.054630 2.596886 4.542308 6.110979 5.809027 36 H 3.760860 6.101326 2.213953 3.376352 3.648242 37 H 2.421440 9.161747 7.687093 5.209600 5.090584 38 H 4.393486 10.864415 8.826276 7.151866 7.046042 39 H 6.747509 12.859469 10.480112 9.431419 9.315749 40 H 7.152926 11.639193 8.231480 9.041455 9.000622 41 H 4.963109 9.358812 5.958081 6.596869 6.591283 42 H 4.928133 6.231701 2.334910 3.303820 4.065715 43 H 3.904729 6.726466 3.892144 2.531535 3.474586 6 7 8 9 10 6 N 0.000000 7 N 2.263444 0.000000 8 N 2.189859 1.352310 0.000000 9 N 8.016187 6.942874 6.034752 0.000000 10 N 15.568310 14.370942 13.534505 7.604818 0.000000 11 C 1.359486 1.320751 2.081640 8.020538 15.532537 12 C 1.320194 2.208125 1.347593 6.798605 14.318638 13 C 3.595822 2.431820 1.441415 4.675165 12.113625 14 C 4.354116 3.396238 2.485027 3.781224 11.376991 15 C 4.509008 3.317691 2.959271 4.648973 12.065430 16 C 4.492447 3.862049 3.570140 5.576048 12.911875 17 C 5.207979 4.489843 4.563054 6.614439 13.695098 18 C 5.914741 4.717775 5.058841 6.856982 13.669934 19 C 5.887467 4.248288 4.617741 6.144468 12.905847 20 C 5.219848 3.514568 3.596664 5.047571 12.119345 21 C 5.778968 4.610836 3.773816 2.380552 9.932648 22 C 6.747532 5.846831 4.852250 1.340981 8.902511 23 C 8.463141 7.976132 6.813698 2.306193 7.773492 24 C 8.873774 8.027904 7.003422 1.340566 6.860256 25 C 10.295921 9.336175 8.366770 2.437849 5.388878 26 C 11.288301 10.500003 9.450628 3.718206 4.831660 27 C 12.607691 11.722587 10.718326 4.859629 3.508417 28 C 13.019378 11.909312 11.021266 5.061036 2.592654 29 C 12.176155 10.902701 10.113554 4.215835 3.511086 30 C 10.807261 9.581287 8.762876 2.830764 4.832779 31 C 14.423263 13.260760 12.403332 6.459204 1.162675 32 H 2.151918 2.099601 3.123988 8.971566 16.450788 33 H 2.150458 3.234708 2.134578 6.585152 14.007598 34 H 4.301519 4.215463 3.689490 5.782260 13.141313 35 H 6.755907 5.622192 6.072545 7.774292 14.327569 36 H 6.288581 4.768533 4.187150 2.556004 9.727482 37 H 9.178045 8.872145 7.658025 3.343204 7.712814 38 H 11.132115 10.557935 9.423573 4.077957 5.630333 39 H 13.402783 12.626074 11.574096 5.823224 3.489778 40 H 12.676651 11.249689 10.566286 4.853726 3.493931 41 H 10.216829 8.837624 8.124618 2.467150 5.651794 42 H 4.205836 2.496011 2.051618 4.782145 11.988590 43 H 3.978649 3.229943 2.077291 4.560200 11.823860 11 12 13 14 15 11 C 0.000000 12 C 2.088643 0.000000 13 C 3.467470 2.520123 0.000000 14 C 4.330996 3.272023 1.549288 0.000000 15 C 4.198330 3.790230 2.563968 1.567075 0.000000 16 C 4.360982 3.989405 3.595587 2.568467 1.398672 17 C 4.867316 4.995328 4.741027 3.841130 2.401438 18 C 5.271153 5.755889 5.125827 4.371778 2.804710 19 C 5.096679 5.585615 4.445143 3.858669 2.417461 20 C 4.556087 4.672677 3.168339 2.590226 1.396021 21 C 5.682838 4.649854 2.496910 1.477425 2.430267 22 C 6.840440 5.523352 3.571513 2.570120 3.619535 23 C 8.826448 7.176193 5.632724 4.735198 5.849598 24 C 9.030524 7.606334 5.681745 4.794666 5.765555 25 C 10.394005 9.031121 7.000692 6.163553 7.040018 26 C 11.499839 9.996857 8.119374 7.298838 8.250255 27 C 12.766308 11.319944 9.355065 8.558418 9.445873 28 C 13.034503 11.762891 9.615558 8.842068 9.598026 29 C 12.076392 10.961176 8.697444 7.937198 8.585899 30 C 10.733278 9.591410 7.356573 6.563750 7.255469 31 C 14.408084 13.170685 10.987874 10.236573 10.951697 32 H 1.081690 3.132760 4.454916 5.288782 4.951625 33 H 3.148936 1.080258 2.850879 3.381175 4.184422 34 H 4.498707 3.754908 3.828696 2.794794 2.179711 35 H 6.069423 6.719960 6.201826 5.455666 3.889038 36 H 5.965899 5.261097 2.902423 2.194490 2.670857 37 H 9.649895 7.891501 6.543901 5.680932 6.811712 38 H 11.470438 9.829970 8.162493 7.346184 8.389869 39 H 13.631981 12.102778 10.235020 9.446162 10.378055 40 H 12.468790 11.503355 9.150357 8.430658 8.956750 41 H 10.031606 9.051932 6.722863 5.951958 6.518922 42 H 3.743885 3.333981 1.087955 2.176915 2.831314 43 H 4.104697 2.768086 1.092869 2.153076 3.496324 16 17 18 19 20 16 C 0.000000 17 C 1.387574 0.000000 18 C 2.433671 1.397488 0.000000 19 C 2.785681 2.384828 1.380369 0.000000 20 C 2.398508 2.733324 2.382992 1.367295 0.000000 21 C 3.548489 4.682998 4.984716 4.266948 2.996345 22 C 4.494265 5.664266 6.084934 5.479676 4.291110 23 C 6.438010 7.627469 8.225963 7.783759 6.662832 24 C 6.545626 7.628127 7.995300 7.386979 6.304986 25 C 7.850396 8.843203 9.089734 8.421902 7.417530 26 C 8.971510 9.999844 10.339911 9.741546 8.729535 27 C 10.196889 11.162059 11.410802 10.769343 9.813591 28 C 10.435580 11.299843 11.377659 10.643521 9.768283 29 C 9.495692 10.296491 10.259665 9.454659 8.620334 30 C 8.170319 9.028847 9.060606 8.273048 7.370246 31 C 11.795150 12.611235 12.627513 11.874506 11.051550 32 H 5.017423 5.265583 5.523326 5.421013 5.115252 33 H 4.317567 5.466088 6.372934 6.252724 5.256448 34 H 1.083467 2.129440 3.399285 3.867631 3.399505 35 H 3.399726 2.143750 1.089501 2.175443 3.386747 36 H 3.947093 4.862308 4.853025 3.900148 2.688314 37 H 7.295031 8.489687 9.167051 8.796017 7.691147 38 H 9.015564 10.112016 10.590477 10.079977 9.026038 39 H 11.077897 12.066861 12.376148 11.777212 10.810773 40 H 9.911935 10.615336 10.437931 9.569541 8.825469 41 H 7.505664 8.296573 8.214588 7.353641 6.488766 42 H 4.063203 5.021665 5.108966 4.182828 2.927374 43 H 4.460789 5.698672 6.167450 5.494465 4.181936 21 22 23 24 25 21 C 0.000000 22 C 1.383641 0.000000 23 C 3.796701 2.428545 0.000000 24 C 3.532324 2.226114 1.401924 0.000000 25 C 4.809549 3.607079 2.553887 1.471630 0.000000 26 C 6.029054 4.733761 3.021359 2.509164 1.401777 27 C 7.226907 5.990809 4.406408 3.778543 2.422305 28 C 7.420466 6.334861 5.219912 4.267633 2.796225 29 C 6.474356 5.549949 4.971428 3.758440 2.422630 30 C 5.108221 4.165323 3.795481 2.479390 1.402376 31 C 8.800222 7.748953 6.624634 5.697591 4.226204 32 H 6.612064 7.821796 9.865728 10.025125 11.369220 33 H 4.659061 5.284433 6.623805 7.226904 8.671789 34 H 3.876760 4.599111 6.246674 6.584388 7.953814 35 H 6.016011 7.073236 9.160646 8.896446 9.928076 36 H 1.085070 2.090016 4.463335 3.872151 4.928371 37 H 4.843028 3.491353 1.081531 2.237450 2.942772 38 H 6.213748 4.850419 2.716377 2.747994 2.167406 39 H 8.162756 6.880386 5.060791 4.654959 3.405965 40 H 6.954302 6.190968 5.916835 4.626488 3.406743 41 H 4.476319 3.774755 4.069030 2.668836 2.149251 42 H 2.699581 3.897486 6.106946 5.914983 7.108517 43 H 2.770210 3.488544 5.219568 5.391050 6.704556 26 27 28 29 30 26 C 0.000000 27 C 1.386059 0.000000 28 C 2.411142 1.401706 0.000000 29 C 2.791952 2.429154 1.402245 0.000000 30 C 2.417672 2.791251 2.410622 1.385324 0.000000 31 C 3.717672 2.451163 1.429980 2.453136 3.718144 32 H 12.506578 13.756777 13.976606 12.974869 11.645945 33 H 9.523756 10.875023 11.434045 10.742531 9.373630 34 H 8.959969 10.240967 10.620418 9.793990 8.448548 35 H 11.173796 12.197852 12.110929 10.976677 9.833398 36 H 6.257016 7.328221 7.315956 6.221866 4.922994 37 H 2.889082 4.222969 5.271841 5.309146 4.319074 38 H 1.084639 2.129568 3.386369 3.876464 3.408607 39 H 2.148019 1.084435 2.158423 3.411169 3.875673 40 H 3.876529 3.411091 2.158819 1.084591 2.148007 41 H 3.396646 3.875329 3.396993 2.146451 1.084142 42 H 8.312858 9.462500 9.571988 8.551610 7.265151 43 H 7.714765 8.964542 9.322489 8.511467 7.186630 31 32 33 34 35 31 C 0.000000 32 H 15.336316 0.000000 33 H 12.852516 4.164724 0.000000 34 H 12.007015 5.227972 3.859045 0.000000 35 H 13.316642 6.175842 7.359140 4.266135 0.000000 36 H 8.632958 6.801005 5.439492 4.512276 5.830696 37 H 6.603970 10.704587 7.233408 6.994562 10.085983 38 H 4.578830 12.506897 9.253264 8.874353 11.453492 39 H 2.672994 14.641568 11.591997 11.053727 13.164273 40 H 2.675687 13.317176 11.371745 10.310882 11.096406 41 H 4.596650 10.898630 8.945912 7.898189 8.974333 42 H 10.894757 4.586016 3.833287 4.531003 6.147095 43 H 10.696684 5.132052 2.763789 4.513735 7.250741 36 37 38 39 40 36 H 0.000000 37 H 5.541785 0.000000 38 H 6.613999 2.217525 0.000000 39 H 8.329987 4.665464 2.451830 0.000000 40 H 6.544016 6.334306 4.961005 4.305877 0.000000 41 H 4.112155 4.802412 4.302584 4.959762 2.479378 42 H 2.678940 7.081660 8.486259 10.395702 8.888335 43 H 3.316437 6.049705 7.677376 9.786801 9.042441 41 42 43 41 H 0.000000 42 H 6.525241 0.000000 43 H 6.673783 1.782281 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149781 0.0583448 0.0552109 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4231879000 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-76523.chk" B after Tr= -0.000042 0.000024 -0.000014 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2670. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1927 43. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2670. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1774 1236. Error on total polarization charges = 0.00859 SCF Done: E(RAPF) = -1753.54146661 A.U. after 5 cycles NFock= 5 Conv=0.28D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000420 0.000000026 0.000000064 2 9 -0.000001171 -0.000000422 0.000000551 3 9 -0.000000744 0.000000009 -0.000000259 4 8 -0.000000231 -0.000000005 -0.000000060 5 1 -0.000000235 -0.000000100 0.000000132 6 7 -0.000000966 0.000000171 -0.000000622 7 7 -0.000001029 0.000000175 -0.000000625 8 7 -0.000000681 0.000000174 -0.000000553 9 7 0.000000386 0.000000031 0.000000033 10 7 0.000001810 0.000000025 0.000000441 11 6 -0.000001183 0.000000137 -0.000000632 12 6 -0.000000734 0.000000172 -0.000000572 13 6 -0.000000469 0.000000170 -0.000000485 14 6 -0.000000333 0.000000063 -0.000000194 15 6 -0.000000659 -0.000000140 0.000000046 16 6 -0.000000769 -0.000000204 0.000000232 17 6 -0.000001059 -0.000000312 0.000000346 18 6 -0.000001189 -0.000000276 0.000000345 19 6 -0.000001111 -0.000000255 0.000000111 20 6 -0.000000810 -0.000000045 -0.000000027 21 6 -0.000000124 0.000000045 -0.000000123 22 6 0.000000177 0.000000009 0.000000039 23 6 0.000000759 0.000000039 0.000000133 24 6 0.000000694 0.000000000 0.000000177 25 6 0.000000934 0.000000036 0.000000190 26 6 0.000001256 0.000000041 0.000000256 27 6 0.000001475 0.000000017 0.000000329 28 6 0.000001391 0.000000022 0.000000329 29 6 0.000001077 0.000000028 0.000000251 30 6 0.000000855 0.000000002 0.000000192 31 6 0.000001603 0.000000037 0.000000430 32 1 -0.000001432 0.000000147 -0.000000702 33 1 -0.000000481 0.000000175 -0.000000500 34 1 -0.000000686 -0.000000215 0.000000248 35 1 -0.000001402 -0.000000417 0.000000478 36 1 -0.000000206 0.000000039 -0.000000120 37 1 0.000000969 0.000000029 0.000000206 38 1 0.000001334 0.000000046 0.000000276 39 1 0.000001732 0.000000044 0.000000387 40 1 0.000000992 0.000000014 0.000000264 41 1 0.000000594 0.000000009 0.000000154 42 1 -0.000000527 0.000000205 -0.000000576 43 1 -0.000000226 0.000000254 -0.000000591 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001810 RMS 0.000000603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000058 RMS 0.000000014 Search for a local minimum. Step number 40 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 40 DE= 5.91D-12 DEPred=-2.78D-12 R=-2.12D+00 Trust test=-2.12D+00 RLast= 9.47D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00056 0.00318 0.00467 0.00594 0.00916 Eigenvalues --- 0.01200 0.01504 0.01528 0.01705 0.01786 Eigenvalues --- 0.01812 0.01849 0.01900 0.02019 0.02063 Eigenvalues --- 0.02064 0.02109 0.02127 0.02132 0.02167 Eigenvalues --- 0.02169 0.02174 0.02200 0.02207 0.02224 Eigenvalues --- 0.02295 0.02360 0.02401 0.02474 0.02510 Eigenvalues --- 0.02547 0.03868 0.04716 0.04791 0.05499 Eigenvalues --- 0.05829 0.06247 0.06545 0.07230 0.07400 Eigenvalues --- 0.07867 0.08354 0.09418 0.12089 0.12746 Eigenvalues --- 0.15302 0.15718 0.15836 0.15924 0.15949 Eigenvalues --- 0.15989 0.16003 0.16005 0.16023 0.16100 Eigenvalues --- 0.16240 0.16588 0.18800 0.20671 0.22041 Eigenvalues --- 0.22655 0.22959 0.23234 0.23558 0.23747 Eigenvalues --- 0.23917 0.24277 0.24395 0.24756 0.24942 Eigenvalues --- 0.25069 0.25160 0.25375 0.25817 0.26095 Eigenvalues --- 0.27293 0.28333 0.32029 0.33066 0.34233 Eigenvalues --- 0.34402 0.34682 0.34959 0.35193 0.35313 Eigenvalues --- 0.35356 0.35373 0.35447 0.35539 0.35730 Eigenvalues --- 0.35811 0.35924 0.36316 0.36675 0.39619 Eigenvalues --- 0.40205 0.40644 0.41153 0.41760 0.42381 Eigenvalues --- 0.42973 0.43576 0.44552 0.45406 0.45565 Eigenvalues --- 0.46347 0.46466 0.46689 0.46837 0.48707 Eigenvalues --- 0.49116 0.50943 0.51463 0.51926 0.52151 Eigenvalues --- 0.53459 0.54188 0.54362 0.55412 0.56747 Eigenvalues --- 0.59900 0.65919 1.26336 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-4.98168929D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.61625313D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005772 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35171 -0.00000 0.00000 -0.00000 -0.00000 3.35171 R2 3.19143 -0.00000 0.00000 0.00000 0.00000 3.19143 R3 2.54395 0.00000 0.00000 -0.00000 -0.00000 2.54395 R4 2.58843 -0.00000 0.00000 -0.00000 -0.00000 2.58843 R5 1.82716 0.00000 0.00000 0.00000 0.00000 1.82716 R6 2.66266 0.00000 0.00000 -0.00000 -0.00000 2.66266 R7 2.56906 -0.00000 0.00000 -0.00000 -0.00000 2.56906 R8 2.49480 -0.00000 0.00000 -0.00000 -0.00000 2.49480 R9 2.55550 -0.00000 0.00000 -0.00000 -0.00000 2.55550 R10 2.49586 -0.00000 0.00000 0.00000 0.00000 2.49586 R11 2.54658 0.00000 0.00000 0.00000 0.00000 2.54658 R12 2.72388 0.00000 0.00000 -0.00000 -0.00000 2.72388 R13 2.53409 -0.00000 0.00000 -0.00000 -0.00000 2.53409 R14 2.53330 0.00000 0.00000 0.00000 0.00000 2.53330 R15 2.19714 -0.00000 0.00000 -0.00000 -0.00000 2.19714 R16 2.04410 -0.00000 0.00000 -0.00000 -0.00000 2.04410 R17 2.04139 0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92773 -0.00000 0.00000 -0.00000 -0.00000 2.92773 R19 2.05594 0.00000 0.00000 -0.00000 -0.00000 2.05594 R20 2.06522 0.00000 0.00000 0.00000 0.00000 2.06522 R21 2.96134 -0.00000 0.00000 0.00000 0.00000 2.96134 R22 2.79193 0.00000 0.00000 0.00000 0.00000 2.79193 R23 2.64311 -0.00000 0.00000 0.00000 0.00000 2.64311 R24 2.63810 0.00000 0.00000 -0.00000 -0.00000 2.63810 R25 2.62214 0.00000 0.00000 0.00000 0.00000 2.62214 R26 2.04746 0.00000 0.00000 0.00000 0.00000 2.04746 R27 2.64087 0.00000 0.00000 0.00000 0.00000 2.64087 R28 2.60852 -0.00000 0.00000 -0.00000 -0.00000 2.60852 R29 2.05886 -0.00000 0.00000 -0.00000 -0.00000 2.05886 R30 2.58381 -0.00000 0.00000 0.00000 0.00000 2.58381 R31 2.61470 0.00000 0.00000 0.00000 0.00000 2.61470 R32 2.05049 0.00000 0.00000 -0.00000 -0.00000 2.05049 R33 2.64925 -0.00000 0.00000 0.00000 0.00000 2.64925 R34 2.04380 -0.00000 0.00000 -0.00000 -0.00000 2.04380 R35 2.78098 -0.00000 0.00000 0.00000 0.00000 2.78098 R36 2.64897 0.00000 0.00000 0.00000 0.00000 2.64897 R37 2.65011 -0.00000 0.00000 0.00000 0.00000 2.65011 R38 2.61927 0.00000 0.00000 -0.00000 -0.00000 2.61927 R39 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R40 2.64884 0.00000 0.00000 0.00000 0.00000 2.64884 R41 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R42 2.64986 0.00000 0.00000 -0.00000 -0.00000 2.64986 R43 2.70227 0.00000 0.00000 -0.00000 -0.00000 2.70227 R44 2.61788 0.00000 0.00000 -0.00000 -0.00000 2.61788 R45 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R46 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 A1 1.55408 0.00000 0.00000 0.00000 0.00000 1.55408 A2 1.90395 0.00000 0.00000 0.00000 0.00000 1.90395 A3 1.78736 -0.00000 0.00000 -0.00000 -0.00000 1.78736 A4 1.78522 -0.00000 0.00000 -0.00000 -0.00000 1.78522 A5 1.91534 0.00000 0.00000 0.00000 0.00000 1.91534 A6 2.11169 -0.00000 0.00000 -0.00000 -0.00000 2.11169 A7 2.25562 0.00000 0.00000 0.00000 0.00000 2.25562 A8 1.95879 0.00000 0.00000 0.00000 0.00000 1.95879 A9 2.01111 0.00000 0.00000 0.00000 0.00000 2.01111 A10 2.15108 -0.00000 0.00000 0.00000 0.00000 2.15109 A11 2.12097 -0.00000 0.00000 -0.00000 -0.00000 2.12097 A12 1.92573 0.00000 0.00000 -0.00000 -0.00000 1.92573 A13 2.21571 0.00000 0.00000 -0.00000 -0.00000 2.21571 A14 2.14175 -0.00000 0.00000 0.00000 0.00000 2.14175 A15 1.96064 -0.00000 0.00000 -0.00000 -0.00000 1.96064 A16 1.87780 -0.00000 0.00000 -0.00000 -0.00000 1.87780 A17 1.90825 0.00000 0.00000 0.00000 0.00000 1.90825 A18 1.92050 -0.00000 0.00000 -0.00000 -0.00000 1.92050 A19 1.88329 0.00000 0.00000 0.00000 0.00000 1.88329 A20 1.91325 -0.00000 0.00000 0.00000 0.00000 1.91325 A21 1.83657 0.00000 0.00000 0.00000 0.00000 1.83657 A22 1.95189 -0.00000 0.00000 0.00000 0.00000 1.95189 A23 1.95713 -0.00000 0.00000 0.00000 0.00000 1.95713 A24 1.93242 0.00000 0.00000 -0.00000 -0.00000 1.93242 A25 1.93987 0.00000 0.00000 0.00000 0.00000 1.93987 A26 1.84811 -0.00000 0.00000 -0.00000 -0.00000 1.84811 A27 2.09260 -0.00000 0.00000 -0.00000 -0.00000 2.09260 A28 2.12556 0.00000 0.00000 0.00000 0.00000 2.12556 A29 2.06365 -0.00000 0.00000 0.00000 0.00000 2.06365 A30 2.07796 0.00000 0.00000 -0.00000 -0.00000 2.07796 A31 2.13509 0.00000 0.00000 0.00000 0.00000 2.13509 A32 2.06842 -0.00000 0.00000 -0.00000 -0.00000 2.06842 A33 2.06561 -0.00000 0.00000 -0.00000 -0.00000 2.06561 A34 2.09008 0.00000 0.00000 0.00000 0.00000 2.09008 A35 2.12604 -0.00000 0.00000 0.00000 0.00000 2.12604 A36 2.06471 -0.00000 0.00000 -0.00000 -0.00000 2.06471 A37 2.06921 -0.00000 0.00000 0.00000 0.00000 2.06921 A38 2.14753 0.00000 0.00000 -0.00000 -0.00000 2.14753 A39 2.09941 0.00000 0.00000 0.00000 0.00000 2.09941 A40 2.05638 0.00000 0.00000 0.00000 0.00000 2.05638 A41 2.09590 0.00000 0.00000 0.00000 0.00000 2.09590 A42 2.13015 -0.00000 0.00000 -0.00000 -0.00000 2.13015 A43 2.23128 -0.00000 0.00000 0.00000 0.00000 2.23128 A44 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 A45 2.00983 -0.00000 0.00000 -0.00000 -0.00000 2.00983 A46 1.96597 0.00000 0.00000 -0.00000 -0.00000 1.96597 A47 2.19053 0.00000 0.00000 0.00000 0.00000 2.19053 A48 2.12545 -0.00000 0.00000 -0.00000 -0.00000 2.12545 A49 1.94827 0.00000 0.00000 0.00000 0.00000 1.94827 A50 2.09913 -0.00000 0.00000 -0.00000 -0.00000 2.09913 A51 2.23575 -0.00000 0.00000 0.00000 0.00000 2.23575 A52 1.99761 -0.00000 0.00000 -0.00000 -0.00000 1.99761 A53 2.09658 -0.00000 0.00000 -0.00000 -0.00000 2.09658 A54 2.18894 0.00000 0.00000 0.00000 0.00000 2.18894 A55 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A56 2.08081 -0.00000 0.00000 -0.00000 -0.00000 2.08081 A57 2.07910 -0.00000 0.00000 -0.00000 -0.00000 2.07910 A58 2.10587 0.00000 0.00000 0.00000 0.00000 2.10587 A59 2.10805 0.00000 0.00000 0.00000 0.00000 2.10805 A60 2.06926 -0.00000 0.00000 -0.00000 -0.00000 2.06926 A61 2.08989 -0.00000 0.00000 0.00000 0.00000 2.08989 A62 2.09968 0.00000 0.00000 -0.00000 -0.00000 2.09968 A63 2.09362 -0.00000 0.00000 -0.00000 -0.00000 2.09362 A64 2.09562 -0.00000 0.00000 -0.00000 -0.00000 2.09562 A65 2.09272 0.00000 0.00000 0.00000 0.00000 2.09272 A66 2.09484 0.00000 0.00000 0.00000 0.00000 2.09485 A67 2.08939 0.00000 0.00000 0.00000 0.00000 2.08939 A68 2.09326 -0.00000 0.00000 -0.00000 -0.00000 2.09326 A69 2.10054 0.00000 0.00000 -0.00000 -0.00000 2.10054 A70 2.10651 0.00000 0.00000 0.00000 0.00000 2.10651 A71 2.07810 0.00000 0.00000 -0.00000 -0.00000 2.07810 A72 2.09858 -0.00000 0.00000 -0.00000 -0.00000 2.09858 A73 3.14117 0.00000 0.00000 -0.00000 -0.00000 3.14116 A74 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00601 0.00000 0.00000 0.00000 0.00000 -0.00601 D2 3.08279 0.00000 0.00000 0.00000 0.00000 3.08279 D3 0.00033 -0.00000 0.00000 0.00000 0.00000 0.00033 D4 3.13427 -0.00000 0.00000 0.00001 0.00001 3.13428 D5 -2.88654 0.00000 0.00000 0.00000 0.00000 -2.88653 D6 -0.78743 0.00000 0.00000 0.00001 0.00001 -0.78742 D7 1.28560 -0.00000 0.00000 0.00000 0.00000 1.28560 D8 0.00247 0.00000 0.00000 0.00000 0.00000 0.00247 D9 3.13680 0.00000 0.00000 0.00000 0.00000 3.13680 D10 -0.00473 -0.00000 0.00000 -0.00000 -0.00000 -0.00473 D11 3.13787 0.00000 0.00000 0.00000 0.00000 3.13787 D12 -0.00371 -0.00000 0.00000 -0.00000 -0.00000 -0.00371 D13 -3.11325 -0.00000 0.00000 0.00000 0.00000 -3.11325 D14 0.00075 0.00000 0.00000 -0.00000 -0.00000 0.00075 D15 -3.13372 0.00000 0.00000 0.00000 0.00000 -3.13372 D16 0.00561 0.00000 0.00000 0.00000 0.00000 0.00561 D17 -3.13694 0.00000 0.00000 -0.00000 -0.00000 -3.13694 D18 3.11173 0.00000 0.00000 -0.00000 -0.00000 3.11173 D19 -0.03082 -0.00000 0.00000 -0.00000 -0.00000 -0.03082 D20 1.78400 -0.00000 0.00000 0.00000 0.00000 1.78401 D21 -0.33228 -0.00000 0.00000 0.00000 0.00000 -0.33228 D22 -2.40893 0.00000 0.00000 0.00000 0.00000 -2.40893 D23 -1.31864 -0.00000 0.00000 0.00000 0.00000 -1.31864 D24 2.84826 0.00000 0.00000 0.00000 0.00000 2.84826 D25 0.77161 0.00000 0.00000 0.00000 0.00000 0.77161 D26 0.01023 -0.00000 0.00000 -0.00000 -0.00000 0.01022 D27 -3.08082 -0.00000 0.00000 -0.00001 -0.00001 -3.08082 D28 -0.01016 0.00000 0.00000 0.00000 0.00000 -0.01016 D29 3.14140 0.00000 0.00000 -0.00000 -0.00000 3.14140 D30 1.13872 0.00000 0.00000 0.00000 0.00000 1.13873 D31 -0.97318 0.00000 0.00000 0.00000 0.00000 -0.97318 D32 -3.02214 0.00000 0.00000 0.00000 0.00000 -3.02213 D33 -3.05283 -0.00000 0.00000 0.00000 0.00000 -3.05283 D34 1.11845 0.00000 0.00000 0.00000 0.00000 1.11845 D35 -0.93051 -0.00000 0.00000 0.00000 0.00000 -0.93050 D36 -0.96598 -0.00000 0.00000 0.00000 0.00000 -0.96598 D37 -3.07789 0.00000 0.00000 0.00000 0.00000 -3.07789 D38 1.15634 -0.00000 0.00000 0.00000 0.00000 1.15635 D39 -0.04641 -0.00000 0.00000 0.00000 0.00000 -0.04641 D40 -3.13060 -0.00000 0.00000 0.00000 0.00000 -3.13060 D41 1.99573 -0.00000 0.00000 0.00000 0.00000 1.99573 D42 -1.08846 -0.00000 0.00000 0.00000 0.00000 -1.08846 D43 -2.18300 0.00000 0.00000 0.00000 0.00000 -2.18300 D44 1.01599 0.00000 0.00000 0.00000 0.00000 1.01599 D45 0.10693 -0.00000 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0.07276 D82 -3.06873 -0.00000 0.00000 -0.00009 -0.00009 -3.06882 D83 -3.13895 0.00000 0.00000 -0.00000 -0.00000 -3.13895 D84 0.00805 -0.00000 0.00000 -0.00001 -0.00001 0.00805 D85 0.00263 0.00000 0.00000 -0.00000 -0.00000 0.00263 D86 -3.13355 -0.00000 0.00000 -0.00001 -0.00001 -3.13356 D87 3.13923 0.00000 0.00000 0.00000 0.00000 3.13923 D88 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D89 -0.00236 0.00000 0.00000 0.00000 0.00000 -0.00235 D90 3.14038 -0.00000 0.00000 0.00000 0.00000 3.14038 D91 -0.00097 -0.00000 0.00000 0.00000 0.00000 -0.00097 D92 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D93 3.13533 0.00000 0.00000 0.00001 0.00001 3.13534 D94 -0.00445 0.00000 0.00000 0.00001 0.00001 -0.00444 D95 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D96 3.14129 0.00000 0.00000 -0.00000 -0.00000 3.14129 D97 3.13878 0.00000 0.00000 0.00000 0.00000 3.13879 D98 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D99 0.00127 0.00000 0.00000 -0.00000 -0.00000 0.00127 D100 -3.14101 0.00000 0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D102 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D103 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D104 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D105 -3.14047 -0.00000 0.00000 -0.00000 -0.00000 -3.14048 D106 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000355 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-1.024493D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189147 5.348774 7.722806 2 9 0 -0.345438 7.423344 1.452419 3 9 0 2.948254 10.165692 4.809970 4 8 0 2.718555 5.927426 5.037923 5 1 0 1.770823 5.741457 4.992162 6 7 0 5.181582 6.079647 1.631556 7 7 0 4.919061 8.144148 2.521555 8 7 0 4.750293 7.192618 3.467521 9 7 0 1.878820 7.720680 8.749005 10 7 0 -0.095708 9.158469 15.950897 11 6 0 5.175226 7.425995 1.443121 12 6 0 4.906191 5.971979 2.918210 13 6 0 4.411843 7.545802 4.823393 14 6 0 2.910789 7.319998 5.133462 15 6 0 2.010850 8.103644 4.117719 16 6 0 1.194630 7.402354 3.224264 17 6 0 0.434499 8.112671 2.306107 18 6 0 0.408987 9.509881 2.294828 19 6 0 1.248533 10.186690 3.156517 20 6 0 2.045467 9.496284 4.026995 21 6 0 2.558674 7.840119 6.470725 22 6 0 2.200630 7.117793 7.595230 23 6 0 1.755497 5.497122 9.348261 24 6 0 1.636432 6.840595 9.730745 25 6 0 1.267197 7.315450 11.073830 26 6 0 1.078032 6.427457 12.141848 27 6 0 0.727367 6.897143 13.397870 28 6 0 0.560992 8.273580 13.604075 29 6 0 0.750066 9.170874 12.543223 30 6 0 1.100120 8.690667 11.291829 31 6 0 0.198890 8.761906 14.898394 32 1 0 5.370836 7.891900 0.486710 33 1 0 4.811344 5.059010 3.487813 34 1 0 1.176826 6.319815 3.183107 35 1 0 -0.311589 10.012446 1.650460 36 1 0 2.570866 8.917493 6.599152 37 1 0 1.598843 4.614574 9.953469 38 1 0 1.207508 5.359278 12.005214 39 1 0 0.583230 6.205094 14.220240 40 1 0 0.621284 10.235515 12.705369 41 1 0 1.247763 9.376703 10.465440 42 1 0 4.667941 8.593815 4.963850 43 1 0 4.993845 6.930095 5.513713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.074299 0.000000 3 F 5.680102 5.444449 0.000000 4 O 2.797089 4.947895 4.250603 0.000000 5 H 2.790271 4.453884 4.581855 0.966889 0.000000 6 N 6.825846 5.690831 5.637893 4.206306 4.800137 7 N 6.505348 5.420107 3.634222 4.011009 4.667785 8 N 5.297800 5.484555 3.726752 2.862662 3.647964 9 N 2.602946 7.633865 4.757916 4.206310 4.247688 10 N 9.350712 14.604071 11.593121 11.724023 11.629866 11 C 7.257131 5.520672 4.878628 4.604730 5.198395 12 C 5.554715 5.642217 4.999950 3.046460 3.766291 13 C 4.263087 5.831826 3.001016 2.352103 3.202987 14 C 3.333346 4.915666 2.864267 1.409021 1.952250 15 C 4.540677 3.621978 2.368540 2.466485 2.530255 16 C 5.044119 2.347698 3.636715 2.790541 2.493199 17 C 6.329182 1.346201 4.099170 4.177922 3.824044 18 C 7.067300 2.373278 3.633718 5.068793 4.830240 19 C 6.718718 3.616736 2.371370 4.882825 4.837610 20 C 5.557113 4.079454 1.369738 3.769850 3.886605 21 C 2.812660 5.812999 2.884124 2.395178 2.685375 22 C 1.773651 6.656572 4.195987 2.867933 2.975735 23 C 1.688834 8.394556 6.619237 4.437528 4.362973 24 C 2.561805 8.532180 6.082038 4.901781 4.866245 25 C 3.993390 9.756217 7.084192 6.361228 6.302204 26 C 4.682528 10.829679 8.439702 7.308017 7.215856 27 C 6.061402 12.005065 9.453453 8.648346 8.548704 28 C 6.767178 12.215042 9.306739 9.139939 9.057615 29 C 6.317897 11.280954 8.100920 8.409782 8.355918 30 C 5.009207 10.025454 6.899696 7.026107 6.988096 31 C 8.191438 13.523397 10.550162 10.564652 10.475090 32 H 8.303717 5.816178 5.452487 5.622036 6.154965 33 H 4.989493 6.027048 5.594409 2.745315 3.460284 34 H 4.751482 2.555454 4.536013 2.443612 1.989977 35 H 8.054620 2.596886 4.542308 6.110979 5.809024 36 H 3.760860 6.101326 2.213955 3.376352 3.648245 37 H 2.421439 9.161728 7.687094 5.209600 5.090581 38 H 4.393489 10.864322 8.826288 7.151867 7.046013 39 H 6.747511 12.859386 10.480117 9.431419 9.315726 40 H 7.152927 11.639233 8.231463 9.041455 9.000642 41 H 4.963110 9.358870 5.958063 6.596870 6.591311 42 H 4.928139 6.231703 2.334910 3.303820 4.065715 43 H 3.904741 6.726467 3.892145 2.531534 3.474586 6 7 8 9 10 6 N 0.000000 7 N 2.263444 0.000000 8 N 2.189859 1.352310 0.000000 9 N 8.016190 6.942876 6.034756 0.000000 10 N 15.568316 14.370942 13.534510 7.604817 0.000000 11 C 1.359486 1.320751 2.081640 8.020540 15.532539 12 C 1.320194 2.208125 1.347593 6.798610 14.318646 13 C 3.595822 2.431820 1.441415 4.675170 12.113631 14 C 4.354115 3.396238 2.485027 3.781224 11.376990 15 C 4.509004 3.317691 2.959270 4.648967 12.065419 16 C 4.492444 3.862052 3.570140 5.576039 12.911859 17 C 5.207975 4.489845 4.563054 6.614428 13.695076 18 C 5.914736 4.717775 5.058839 6.856970 13.669909 19 C 5.887460 4.248286 4.617739 6.144459 12.905827 20 C 5.219842 3.514565 3.596661 5.047566 12.119331 21 C 5.778968 4.610836 3.773816 2.380552 9.932645 22 C 6.747536 5.846833 4.852254 1.340981 8.902510 23 C 8.463151 7.976139 6.813708 2.306193 7.773495 24 C 8.873782 8.027910 7.003430 1.340566 6.860257 25 C 10.295929 9.336180 8.366778 2.437848 5.388878 26 C 11.288328 10.500027 9.450658 3.718209 4.831660 27 C 12.607715 11.722608 10.718352 4.859630 3.508417 28 C 13.019386 11.909314 11.021273 5.061035 2.592654 29 C 12.176145 10.902684 10.113540 4.215832 3.511086 30 C 10.807249 9.581268 8.762860 2.830760 4.832779 31 C 14.423270 13.260761 12.403338 6.459203 1.162675 32 H 2.151918 2.099601 3.123988 8.971567 16.450787 33 H 2.150458 3.234708 2.134579 6.585159 14.007611 34 H 4.301518 4.215467 3.689491 5.782252 13.141299 35 H 6.755901 5.622193 6.072544 7.774279 14.327539 36 H 6.288579 4.768530 4.187148 2.556004 9.727477 37 H 9.178055 8.872152 7.658033 3.343205 7.712822 38 H 11.132160 10.557979 9.423623 4.077963 5.630332 39 H 13.402818 12.626107 11.574134 5.823227 3.489779 40 H 12.676628 11.249656 10.566256 4.853721 3.493932 41 H 10.216801 8.837587 8.124581 2.467143 5.651794 42 H 4.205836 2.496011 2.051618 4.782150 11.988593 43 H 3.978650 3.229942 2.077292 4.560210 11.823874 11 12 13 14 15 11 C 0.000000 12 C 2.088643 0.000000 13 C 3.467469 2.520123 0.000000 14 C 4.330995 3.272021 1.549288 0.000000 15 C 4.198328 3.790227 2.563969 1.567075 0.000000 16 C 4.360982 3.989401 3.595588 2.568467 1.398672 17 C 4.867316 4.995324 4.741028 3.841130 2.401438 18 C 5.271149 5.755884 5.125827 4.371778 2.804710 19 C 5.096673 5.585610 4.445143 3.858669 2.417460 20 C 4.556082 4.672672 3.168338 2.590226 1.396021 21 C 5.682837 4.649854 2.496910 1.477425 2.430266 22 C 6.840443 5.523357 3.571518 2.570120 3.619531 23 C 8.826456 7.176204 5.632734 4.735199 5.849592 24 C 9.030530 7.606343 5.681754 4.794667 5.765548 25 C 10.394010 9.031131 7.000701 6.163553 7.040010 26 C 11.499862 9.996888 8.119408 7.298843 8.250236 27 C 12.766329 11.319972 9.355093 8.558422 9.445855 28 C 13.034506 11.762900 9.615565 8.842067 9.598016 29 C 12.076378 10.961167 8.697428 7.937193 8.585900 30 C 10.733263 9.591399 7.356554 6.563745 7.255472 31 C 14.408086 13.170694 10.987881 10.236571 10.951687 32 H 1.081690 3.132760 4.454916 5.288781 4.951623 33 H 3.148936 1.080258 2.850879 3.381174 4.184418 34 H 4.498709 3.754906 3.828697 2.794795 2.179711 35 H 6.069420 6.719955 6.201827 5.455667 3.889038 36 H 5.965896 5.261096 2.902422 2.194490 2.670857 37 H 9.649902 7.891512 6.543909 5.680932 6.811706 38 H 11.470480 9.830021 8.162549 7.346195 8.389844 39 H 13.632013 12.102818 10.235063 9.446167 10.378030 40 H 12.468761 11.503332 9.150324 8.430649 8.956757 41 H 10.031573 9.051902 6.722819 5.951948 6.518937 42 H 3.743885 3.333981 1.087955 2.176915 2.831314 43 H 4.104697 2.768087 1.092869 2.153076 3.496324 16 17 18 19 20 16 C 0.000000 17 C 1.387574 0.000000 18 C 2.433671 1.397488 0.000000 19 C 2.785681 2.384828 1.380368 0.000000 20 C 2.398508 2.733324 2.382992 1.367295 0.000000 21 C 3.548487 4.682996 4.984714 4.266947 2.996345 22 C 4.494258 5.664259 6.084927 5.479671 4.291107 23 C 6.437998 7.627454 8.225949 7.783749 6.662826 24 C 6.545614 7.628111 7.995284 7.386968 6.304979 25 C 7.850382 8.843184 9.089715 8.421888 7.417521 26 C 8.971473 9.999794 10.339863 9.741513 8.729518 27 C 10.196854 11.162011 11.410754 10.769310 9.813573 28 C 10.435565 11.299822 11.377636 10.643503 9.768272 29 C 9.495699 10.296501 10.259672 9.454660 8.620331 30 C 8.170330 9.028861 9.060618 8.273053 7.370246 31 C 11.795134 12.611214 12.627489 11.874486 11.051537 32 H 5.017424 5.265584 5.523323 5.421007 5.115246 33 H 4.317562 5.466082 6.372929 6.252718 5.256443 34 H 1.083467 2.129439 3.399285 3.867631 3.399505 35 H 3.399726 2.143750 1.089501 2.175443 3.386747 36 H 3.947093 4.862309 4.853025 3.900149 2.688315 37 H 7.295019 8.489672 9.167037 8.796007 7.691142 38 H 9.015510 10.111944 10.590408 10.079932 9.026017 39 H 11.077849 12.066795 12.376083 11.777168 10.810750 40 H 9.911956 10.615366 10.437958 9.569555 8.825471 41 H 7.505699 8.296619 8.214632 7.353668 6.488776 42 H 4.063204 5.021667 5.108968 4.182829 2.927374 43 H 4.460789 5.698673 6.167450 5.494465 4.181937 21 22 23 24 25 21 C 0.000000 22 C 1.383641 0.000000 23 C 3.796701 2.428545 0.000000 24 C 3.532324 2.226114 1.401924 0.000000 25 C 4.809549 3.607079 2.553888 1.471631 0.000000 26 C 6.029059 4.733764 3.021360 2.509165 1.401777 27 C 7.226910 5.990811 4.406410 3.778544 2.422305 28 C 7.420465 6.334861 5.219915 4.267634 2.796226 29 C 6.474350 5.549947 4.971431 3.758440 2.422630 30 C 5.108215 4.165321 3.795485 2.479390 1.402376 31 C 8.800220 7.748953 6.624637 5.697592 4.226204 32 H 6.612063 7.821797 9.865735 10.025129 11.369224 33 H 4.659062 5.284439 6.623819 7.226916 8.671802 34 H 3.876759 4.599106 6.246663 6.584377 7.953802 35 H 6.016009 7.073228 9.160629 8.896428 9.928053 36 H 1.085070 2.090016 4.463335 3.872150 4.928370 37 H 4.843028 3.491353 1.081531 2.237451 2.942776 38 H 6.213759 4.850425 2.716376 2.747997 2.167407 39 H 8.162761 6.880389 5.060792 4.654960 3.405965 40 H 6.954293 6.190964 5.916839 4.626488 3.406744 41 H 4.476307 3.774750 4.069034 2.668836 2.149251 42 H 2.699581 3.897490 6.106954 5.914991 7.108525 43 H 2.770212 3.488552 5.219584 5.391066 6.704573 26 27 28 29 30 26 C 0.000000 27 C 1.386059 0.000000 28 C 2.411142 1.401706 0.000000 29 C 2.791952 2.429154 1.402245 0.000000 30 C 2.417672 2.791250 2.410622 1.385324 0.000000 31 C 3.717672 2.451163 1.429980 2.453136 3.718144 32 H 12.506599 13.756795 13.976607 12.974853 11.645929 33 H 9.523791 10.875055 11.434059 10.742525 9.373622 34 H 8.959932 10.240932 10.620406 9.794000 8.448562 35 H 11.173737 12.197794 12.110902 10.976686 9.833413 36 H 6.257021 7.328224 7.315952 6.221856 4.922983 37 H 2.889082 4.222972 5.271848 5.309154 4.319081 38 H 1.084639 2.129567 3.386369 3.876464 3.408607 39 H 2.148019 1.084435 2.158423 3.411169 3.875672 40 H 3.876529 3.411091 2.158819 1.084591 2.148007 41 H 3.396646 3.875329 3.396993 2.146450 1.084142 42 H 8.312894 9.462532 9.571993 8.551587 7.265125 43 H 7.714818 8.964588 9.322504 8.511449 7.186608 31 32 33 34 35 31 C 0.000000 32 H 15.336316 0.000000 33 H 12.852530 4.164723 0.000000 34 H 12.007002 5.227975 3.859041 0.000000 35 H 13.316613 6.175839 7.359134 4.266135 0.000000 36 H 8.632954 6.801002 5.439491 4.512277 5.830697 37 H 6.603977 10.704594 7.233422 6.994551 10.085967 38 H 4.578829 12.506935 9.253319 8.874297 11.453408 39 H 2.672994 14.641596 11.592042 11.053679 13.164193 40 H 2.675687 13.317147 11.371726 10.310907 11.096441 41 H 4.596650 10.898598 8.945885 7.898226 8.974387 42 H 10.894761 4.586015 3.833288 4.531005 6.147096 43 H 10.696698 5.132052 2.763790 4.513735 7.250741 36 37 38 39 40 36 H 0.000000 37 H 5.541785 0.000000 38 H 6.614012 2.217518 0.000000 39 H 8.329993 4.665464 2.451829 0.000000 40 H 6.544000 6.334316 4.961005 4.305877 0.000000 41 H 4.112136 4.802421 4.302584 4.959761 2.479378 42 H 2.678937 7.081667 8.486320 10.395749 8.888291 43 H 3.316437 6.049719 7.677461 9.786867 9.042400 41 42 43 41 H 0.000000 42 H 6.525184 0.000000 43 H 6.673727 1.782281 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149779 0.0583448 0.0552110 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4234490618 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-76523.chk" B after Tr= 0.000082 -0.000047 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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 182. Iteration 1 A*A^-1 deviation from orthogonality is 3.08D-15 for 1704 177. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 38. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2909 230. Error on total polarization charges = 0.00859 SCF Done: E(RAPF) = -1753.54146661 A.U. after 6 cycles NFock= 6 Conv=0.16D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000389 0.000000021 0.000000115 2 9 -0.000001153 -0.000000424 0.000000531 3 9 -0.000000675 0.000000028 -0.000000196 4 8 -0.000000244 -0.000000039 -0.000000105 5 1 -0.000000191 -0.000000076 0.000000156 6 7 -0.000000988 0.000000145 -0.000000663 7 7 -0.000001034 0.000000085 -0.000000658 8 7 -0.000000685 0.000000133 -0.000000552 9 7 0.000000433 0.000000024 -0.000000054 10 7 0.000001803 0.000000033 0.000000463 11 6 -0.000001147 0.000000264 -0.000000664 12 6 -0.000000708 0.000000213 -0.000000503 13 6 -0.000000538 0.000000116 -0.000000440 14 6 -0.000000347 0.000000209 -0.000000152 15 6 -0.000000595 -0.000000252 0.000000146 16 6 -0.000000797 -0.000000109 0.000000161 17 6 -0.000001065 -0.000000294 0.000000354 18 6 -0.000001178 -0.000000348 0.000000352 19 6 -0.000001104 -0.000000190 0.000000124 20 6 -0.000000900 -0.000000108 -0.000000123 21 6 -0.000000133 -0.000000089 -0.000000207 22 6 0.000000192 0.000000123 0.000000106 23 6 0.000000760 0.000000033 0.000000071 24 6 0.000000632 -0.000000006 0.000000240 25 6 0.000000944 0.000000072 0.000000212 26 6 0.000001279 0.000000009 0.000000211 27 6 0.000001470 0.000000163 0.000000420 28 6 0.000001394 -0.000000017 0.000000321 29 6 0.000001024 0.000000017 0.000000345 30 6 0.000000857 -0.000000054 0.000000150 31 6 0.000001628 0.000000001 0.000000334 32 1 -0.000001425 0.000000143 -0.000000726 33 1 -0.000000493 0.000000178 -0.000000466 34 1 -0.000000699 -0.000000201 0.000000292 35 1 -0.000001418 -0.000000438 0.000000481 36 1 -0.000000208 0.000000058 -0.000000136 37 1 0.000000986 0.000000004 0.000000218 38 1 0.000001353 0.000000044 0.000000263 39 1 0.000001741 0.000000055 0.000000371 40 1 0.000000983 -0.000000012 0.000000254 41 1 0.000000582 0.000000012 0.000000126 42 1 -0.000000492 0.000000211 -0.000000588 43 1 -0.000000232 0.000000264 -0.000000586 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001803 RMS 0.000000605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000095 RMS 0.000000027 Search for a local minimum. Step number 41 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 41 DE= -2.27D-12 DEPred=-1.02D-11 R= 2.22D-01 Trust test= 2.22D-01 RLast= 1.84D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00055 0.00315 0.00468 0.00587 0.00907 Eigenvalues --- 0.01205 0.01505 0.01529 0.01703 0.01785 Eigenvalues --- 0.01813 0.01861 0.01902 0.02021 0.02063 Eigenvalues --- 0.02064 0.02102 0.02127 0.02132 0.02169 Eigenvalues --- 0.02169 0.02176 0.02200 0.02207 0.02236 Eigenvalues --- 0.02294 0.02360 0.02400 0.02474 0.02510 Eigenvalues --- 0.02549 0.03878 0.04714 0.04787 0.05499 Eigenvalues --- 0.05811 0.06281 0.06543 0.07233 0.07399 Eigenvalues --- 0.07861 0.08353 0.09409 0.12055 0.12749 Eigenvalues --- 0.15303 0.15718 0.15822 0.15927 0.15948 Eigenvalues --- 0.15988 0.16003 0.16005 0.16023 0.16095 Eigenvalues --- 0.16242 0.16598 0.18767 0.20760 0.22040 Eigenvalues --- 0.22654 0.22955 0.23233 0.23555 0.23748 Eigenvalues --- 0.23907 0.24262 0.24397 0.24733 0.24948 Eigenvalues --- 0.25067 0.25159 0.25371 0.25817 0.26077 Eigenvalues --- 0.27275 0.28352 0.32021 0.33075 0.34227 Eigenvalues --- 0.34402 0.34687 0.34960 0.35193 0.35314 Eigenvalues --- 0.35357 0.35377 0.35447 0.35540 0.35725 Eigenvalues --- 0.35810 0.35927 0.36318 0.36696 0.39635 Eigenvalues --- 0.40171 0.40864 0.41182 0.41786 0.42383 Eigenvalues --- 0.42942 0.43544 0.44548 0.45395 0.45538 Eigenvalues --- 0.46372 0.46462 0.46679 0.46834 0.48691 Eigenvalues --- 0.49154 0.50979 0.51483 0.51922 0.52166 Eigenvalues --- 0.53431 0.54204 0.54414 0.55417 0.56732 Eigenvalues --- 0.59899 0.65922 1.26343 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-7.44292724D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.59141 0.40859 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002320 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35171 0.00000 0.00000 0.00000 0.00000 3.35171 R2 3.19143 -0.00000 -0.00000 -0.00000 -0.00000 3.19143 R3 2.54395 0.00000 0.00000 -0.00000 -0.00000 2.54395 R4 2.58843 0.00000 0.00000 0.00000 0.00000 2.58843 R5 1.82716 -0.00000 -0.00000 -0.00000 -0.00000 1.82715 R6 2.66266 0.00000 0.00000 0.00000 0.00000 2.66266 R7 2.56906 0.00000 0.00000 0.00000 0.00000 2.56906 R8 2.49480 0.00000 0.00000 0.00000 0.00000 2.49480 R9 2.55550 0.00000 0.00000 0.00000 0.00000 2.55550 R10 2.49586 -0.00000 -0.00000 -0.00000 -0.00000 2.49586 R11 2.54658 -0.00000 -0.00000 -0.00000 -0.00000 2.54658 R12 2.72388 0.00000 0.00000 0.00000 0.00000 2.72388 R13 2.53409 -0.00000 0.00000 -0.00000 -0.00000 2.53409 R14 2.53330 0.00000 -0.00000 0.00000 0.00000 2.53330 R15 2.19714 0.00000 0.00000 0.00000 0.00000 2.19714 R16 2.04410 0.00000 0.00000 0.00000 0.00000 2.04410 R17 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92773 -0.00000 0.00000 -0.00000 -0.00000 2.92773 R19 2.05594 0.00000 0.00000 0.00000 0.00000 2.05594 R20 2.06522 0.00000 -0.00000 0.00000 0.00000 2.06522 R21 2.96134 -0.00000 -0.00000 -0.00000 -0.00000 2.96134 R22 2.79193 -0.00000 -0.00000 -0.00000 -0.00000 2.79193 R23 2.64311 -0.00000 -0.00000 0.00000 0.00000 2.64311 R24 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R25 2.62214 -0.00000 -0.00000 -0.00000 -0.00000 2.62214 R26 2.04746 -0.00000 -0.00000 -0.00000 -0.00000 2.04746 R27 2.64087 -0.00000 -0.00000 0.00000 -0.00000 2.64087 R28 2.60852 -0.00000 0.00000 -0.00000 -0.00000 2.60852 R29 2.05886 -0.00000 0.00000 -0.00000 0.00000 2.05886 R30 2.58381 0.00000 -0.00000 -0.00000 -0.00000 2.58381 R31 2.61470 0.00000 -0.00000 0.00000 0.00000 2.61470 R32 2.05049 0.00000 0.00000 0.00000 0.00000 2.05049 R33 2.64925 0.00000 -0.00000 -0.00000 -0.00000 2.64925 R34 2.04380 0.00000 0.00000 0.00000 0.00000 2.04380 R35 2.78098 -0.00000 -0.00000 -0.00000 -0.00000 2.78098 R36 2.64897 -0.00000 -0.00000 -0.00000 -0.00000 2.64897 R37 2.65011 -0.00000 -0.00000 -0.00000 -0.00000 2.65011 R38 2.61927 0.00000 0.00000 0.00000 0.00000 2.61927 R39 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R40 2.64884 -0.00000 -0.00000 -0.00000 -0.00000 2.64884 R41 2.04929 -0.00000 -0.00000 -0.00000 -0.00000 2.04929 R42 2.64986 -0.00000 0.00000 -0.00000 -0.00000 2.64986 R43 2.70227 -0.00000 0.00000 -0.00000 -0.00000 2.70227 R44 2.61788 0.00000 0.00000 0.00000 0.00000 2.61788 R45 2.04958 -0.00000 -0.00000 -0.00000 -0.00000 2.04958 R46 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 A1 1.55408 0.00000 -0.00000 0.00000 -0.00000 1.55408 A2 1.90395 -0.00000 -0.00000 -0.00000 -0.00000 1.90395 A3 1.78736 0.00000 0.00000 -0.00000 -0.00000 1.78736 A4 1.78522 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0.00000 0.00000 0.00000 0.07352 D59 3.14095 -0.00000 -0.00000 -0.00000 -0.00000 3.14095 D60 -0.05873 -0.00000 0.00000 -0.00000 -0.00000 -0.05873 D61 0.06076 -0.00000 -0.00000 -0.00000 -0.00000 0.06076 D62 -3.13892 -0.00000 -0.00000 -0.00000 -0.00000 -3.13892 D63 -3.11008 0.00000 0.00000 0.00000 0.00000 -3.11008 D64 0.09293 0.00000 0.00000 0.00000 0.00000 0.09294 D65 0.09039 0.00000 -0.00000 0.00000 0.00000 0.09039 D66 -2.98978 0.00000 -0.00000 0.00000 0.00000 -2.98977 D67 -0.03950 0.00000 0.00000 -0.00000 -0.00000 -0.03950 D68 3.03772 -0.00000 0.00000 -0.00000 -0.00000 3.03772 D69 3.05696 -0.00000 0.00000 -0.00000 -0.00000 3.05696 D70 -0.04207 -0.00000 -0.00000 -0.00000 -0.00000 -0.04207 D71 0.07943 0.00000 -0.00000 0.00000 -0.00000 0.07943 D72 -3.11948 0.00000 -0.00000 0.00000 -0.00000 -3.11948 D73 -3.07084 0.00000 -0.00000 0.00000 0.00000 -3.07084 D74 0.01344 0.00000 -0.00000 0.00000 -0.00000 0.01344 D75 0.00547 -0.00000 0.00000 -0.00000 0.00000 0.00547 D76 3.13649 0.00000 -0.00000 0.00000 -0.00000 3.13649 D77 -3.12772 -0.00000 0.00000 -0.00000 0.00000 -3.12772 D78 0.00329 0.00000 0.00000 -0.00000 0.00000 0.00329 D79 -3.07997 0.00000 0.00004 0.00000 0.00004 -3.07993 D80 0.06164 0.00000 0.00004 0.00000 0.00004 0.06167 D81 0.07276 0.00000 0.00004 0.00000 0.00004 0.07280 D82 -3.06882 0.00000 0.00004 0.00000 0.00004 -3.06879 D83 -3.13895 -0.00000 0.00000 0.00000 0.00000 -3.13895 D84 0.00805 0.00000 0.00000 0.00000 0.00000 0.00805 D85 0.00263 -0.00000 0.00000 -0.00000 0.00000 0.00263 D86 -3.13356 0.00000 0.00000 -0.00000 0.00000 -3.13355 D87 3.13923 -0.00000 -0.00000 -0.00000 -0.00000 3.13923 D88 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D89 -0.00235 -0.00000 -0.00000 -0.00000 -0.00000 -0.00236 D90 3.14038 0.00000 -0.00000 0.00000 -0.00000 3.14038 D91 -0.00097 0.00000 -0.00000 0.00000 -0.00000 -0.00097 D92 -3.14075 0.00000 0.00000 -0.00000 0.00000 -3.14075 D93 3.13534 0.00000 -0.00000 0.00000 -0.00000 3.13533 D94 -0.00444 -0.00000 -0.00000 -0.00000 -0.00000 -0.00445 D95 -0.00100 -0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D96 3.14129 -0.00000 0.00000 -0.00000 0.00000 3.14129 D97 3.13879 0.00000 -0.00000 0.00000 -0.00000 3.13878 D98 -0.00211 0.00000 -0.00000 0.00000 -0.00000 -0.00211 D99 0.00127 -0.00000 0.00000 -0.00000 0.00000 0.00127 D100 -3.14101 -0.00000 0.00000 -0.00000 0.00000 -3.14101 D101 -3.14102 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D102 -0.00012 -0.00000 -0.00000 0.00000 -0.00000 -0.00012 D103 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D104 3.14086 -0.00000 0.00000 -0.00000 0.00000 3.14086 D105 -3.14048 0.00000 0.00000 0.00000 0.00000 -3.14048 D106 -0.00004 -0.00000 0.00000 -0.00000 0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-4.600083D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189135 5.348774 7.722803 2 9 0 -0.345436 7.423363 1.452414 3 9 0 2.948266 10.165692 4.809972 4 8 0 2.718546 5.927426 5.037920 5 1 0 1.770813 5.741463 4.992159 6 7 0 5.181581 6.079635 1.631560 7 7 0 4.919066 8.144137 2.521557 8 7 0 4.750293 7.192609 3.467523 9 7 0 1.878817 7.720681 8.749004 10 7 0 -0.095704 9.158465 15.950899 11 6 0 5.175230 7.425983 1.443124 12 6 0 4.906187 5.971969 2.918214 13 6 0 4.411842 7.545794 4.823395 14 6 0 2.910786 7.319998 5.133461 15 6 0 2.010852 8.103649 4.117718 16 6 0 1.194630 7.402364 3.224261 17 6 0 0.434503 8.112686 2.306104 18 6 0 0.408997 9.509896 2.294827 19 6 0 1.248546 10.186700 3.156518 20 6 0 2.045476 9.496289 4.026995 21 6 0 2.558671 7.840119 6.470724 22 6 0 2.200624 7.117794 7.595229 23 6 0 1.755488 5.497123 9.348258 24 6 0 1.636428 6.840596 9.730744 25 6 0 1.267196 7.315451 11.073829 26 6 0 1.078072 6.427460 12.141857 27 6 0 0.727409 6.897145 13.397880 28 6 0 0.560994 8.273578 13.604076 29 6 0 0.750026 9.170870 12.543215 30 6 0 1.100079 8.690664 11.291820 31 6 0 0.198893 8.761903 14.898395 32 1 0 5.370843 7.891886 0.486712 33 1 0 4.811336 5.059000 3.487817 34 1 0 1.176820 6.319825 3.183104 35 1 0 -0.311577 10.012465 1.650460 36 1 0 2.570867 8.917493 6.599152 37 1 0 1.598829 4.614575 9.953466 38 1 0 1.207583 5.359284 12.005230 39 1 0 0.583304 6.205098 14.220257 40 1 0 0.621213 10.235508 12.705354 41 1 0 1.247691 9.376698 10.465424 42 1 0 4.667945 8.593806 4.963853 43 1 0 4.993839 6.930084 5.513716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.074302 0.000000 3 F 5.680102 5.444449 0.000000 4 O 2.797089 4.947895 4.250603 0.000000 5 H 2.790271 4.453886 4.581854 0.966889 0.000000 6 N 6.825843 5.690836 5.637895 4.206305 4.800139 7 N 6.505346 5.420107 3.634223 4.011007 4.667785 8 N 5.297798 5.484557 3.726753 2.862661 3.647964 9 N 2.602946 7.633867 4.757917 4.206311 4.247688 10 N 9.350711 14.604075 11.593124 11.724023 11.629865 11 C 7.257129 5.520674 4.878630 4.604729 5.198395 12 C 5.554712 5.642221 4.999952 3.046460 3.766292 13 C 4.263084 5.831826 3.001016 2.352103 3.202987 14 C 3.333346 4.915666 2.864266 1.409021 1.952250 15 C 4.540678 3.621978 2.368539 2.466485 2.530255 16 C 5.044121 2.347698 3.636715 2.790541 2.493200 17 C 6.329184 1.346201 4.099170 4.177922 3.824045 18 C 7.067301 2.373278 3.633718 5.068793 4.830241 19 C 6.718719 3.616736 2.371370 4.882825 4.837611 20 C 5.557113 4.079454 1.369738 3.769850 3.886605 21 C 2.812660 5.812999 2.884124 2.395178 2.685374 22 C 1.773651 6.656573 4.195987 2.867934 2.975735 23 C 1.688834 8.394560 6.619237 4.437528 4.362973 24 C 2.561805 8.532183 6.082038 4.901781 4.866245 25 C 3.993390 9.756221 7.084192 6.361228 6.302204 26 C 4.682527 10.829699 8.439700 7.308017 7.215862 27 C 6.061402 12.005084 9.453453 8.648347 8.548709 28 C 6.767177 12.215046 9.306741 9.139939 9.057614 29 C 6.317896 11.280943 8.100924 8.409782 8.355912 30 C 5.009206 10.025441 6.899700 7.026107 6.988089 31 C 8.191437 13.523402 10.550164 10.564652 10.475090 32 H 8.303715 5.816179 5.452490 5.622035 6.154965 33 H 4.989490 6.027054 5.594410 2.745315 3.460286 34 H 4.751483 2.555454 4.536012 2.443612 1.989978 35 H 8.054621 2.596886 4.542308 6.110979 5.809024 36 H 3.760860 6.101324 2.213954 3.376352 3.648244 37 H 2.421439 9.161732 7.687093 5.209600 5.090581 38 H 4.393488 10.864356 8.826283 7.151867 7.046024 39 H 6.747510 12.859414 10.480115 9.431419 9.315735 40 H 7.152926 11.639210 8.231470 9.041455 9.000633 41 H 4.963109 9.358841 5.958070 6.596869 6.591298 42 H 4.928137 6.231703 2.334909 3.303819 4.065715 43 H 3.904737 6.726467 3.892144 2.531534 3.474585 6 7 8 9 10 6 N 0.000000 7 N 2.263444 0.000000 8 N 2.189859 1.352310 0.000000 9 N 8.016189 6.942875 6.034755 0.000000 10 N 15.568314 14.370943 13.534509 7.604818 0.000000 11 C 1.359486 1.320751 2.081640 8.020540 15.532539 12 C 1.320194 2.208125 1.347593 6.798609 14.318644 13 C 3.595822 2.431820 1.441415 4.675169 12.113630 14 C 4.354116 3.396238 2.485027 3.781224 11.376990 15 C 4.509007 3.317691 2.959271 4.648968 12.065421 16 C 4.492448 3.862051 3.570142 5.576040 12.911861 17 C 5.207980 4.489846 4.563056 6.614429 13.695080 18 C 5.914742 4.717777 5.058842 6.856971 13.669913 19 C 5.887465 4.248288 4.617741 6.144460 12.905830 20 C 5.219846 3.514566 3.596663 5.047566 12.119334 21 C 5.778968 4.610836 3.773816 2.380552 9.932646 22 C 6.747535 5.846832 4.852253 1.340981 8.902510 23 C 8.463148 7.976136 6.813705 2.306193 7.773494 24 C 8.873780 8.027908 7.003428 1.340566 6.860257 25 C 10.295927 9.336178 8.366776 2.437849 5.388878 26 C 11.288318 10.500018 9.450647 3.718208 4.831660 27 C 12.607706 11.722601 10.718343 4.859630 3.508417 28 C 13.019384 11.909314 11.021271 5.061035 2.592654 29 C 12.176150 10.902692 10.113547 4.215833 3.511086 30 C 10.807255 9.581276 8.762867 2.830762 4.832779 31 C 14.423268 13.260761 12.403337 6.459203 1.162675 32 H 2.151918 2.099601 3.123988 8.971567 16.450788 33 H 2.150458 3.234708 2.134578 6.585157 14.007607 34 H 4.301522 4.215467 3.689492 5.782252 13.141301 35 H 6.755908 5.622195 6.072547 7.774279 14.327542 36 H 6.288580 4.768531 4.187149 2.556004 9.727479 37 H 9.178052 8.872150 7.658031 3.343205 7.712819 38 H 11.132143 10.557962 9.423604 4.077961 5.630332 39 H 13.402805 12.626095 11.574120 5.823226 3.489778 40 H 12.676638 11.249670 10.566269 4.853723 3.493931 41 H 10.216813 8.837602 8.124597 2.467146 5.651794 42 H 4.205836 2.496011 2.051618 4.782149 11.988594 43 H 3.978649 3.229943 2.077292 4.560208 11.823871 11 12 13 14 15 11 C 0.000000 12 C 2.088643 0.000000 13 C 3.467470 2.520123 0.000000 14 C 4.330995 3.272022 1.549288 0.000000 15 C 4.198330 3.790230 2.563969 1.567075 0.000000 16 C 4.360984 3.989405 3.595588 2.568467 1.398672 17 C 4.867319 4.995329 4.741028 3.841130 2.401438 18 C 5.271154 5.755889 5.125828 4.371778 2.804710 19 C 5.096677 5.585614 4.445143 3.858669 2.417461 20 C 4.556085 4.672675 3.168339 2.590226 1.396021 21 C 5.682838 4.649855 2.496910 1.477425 2.430265 22 C 6.840442 5.523356 3.571517 2.570120 3.619531 23 C 8.826453 7.176201 5.632731 4.735198 5.849593 24 C 9.030528 7.606340 5.681752 4.794667 5.765549 25 C 10.394009 9.031128 7.000699 6.163553 7.040012 26 C 11.499854 9.996877 8.119395 7.298841 8.250242 27 C 12.766321 11.319962 9.355083 8.558420 9.445860 28 C 13.034505 11.762898 9.615563 8.842067 9.598018 29 C 12.076384 10.961172 8.697435 7.937195 8.585897 30 C 10.733270 9.591405 7.356563 6.563747 7.255469 31 C 14.408086 13.170691 10.987879 10.236572 10.951689 32 H 1.081690 3.132760 4.454916 5.288781 4.951625 33 H 3.148936 1.080258 2.850879 3.381175 4.184421 34 H 4.498710 3.754910 3.828697 2.794795 2.179711 35 H 6.069425 6.719961 6.201827 5.455666 3.889038 36 H 5.965897 5.261097 2.902423 2.194490 2.670856 37 H 9.649900 7.891509 6.543907 5.680932 6.811707 38 H 11.470464 9.830001 8.162528 7.346191 8.389853 39 H 13.632001 12.102803 10.235047 9.446165 10.378038 40 H 12.468773 11.503342 9.150339 8.430653 8.956752 41 H 10.031587 9.051915 6.722838 5.951952 6.518929 42 H 3.743885 3.333981 1.087955 2.176915 2.831315 43 H 4.104697 2.768086 1.092869 2.153076 3.496324 16 17 18 19 20 16 C 0.000000 17 C 1.387574 0.000000 18 C 2.433671 1.397488 0.000000 19 C 2.785681 2.384828 1.380368 0.000000 20 C 2.398508 2.733324 2.382992 1.367295 0.000000 21 C 3.548487 4.682995 4.984713 4.266946 2.996344 22 C 4.494259 5.664260 6.084927 5.479671 4.291107 23 C 6.438000 7.627457 8.225951 7.783750 6.662827 24 C 6.545616 7.628114 7.995287 7.386969 6.304981 25 C 7.850385 8.843188 9.089718 8.421890 7.417523 26 C 8.971485 9.999810 10.339877 9.741523 8.729523 27 C 10.196865 11.162026 11.410768 10.769319 9.813579 28 C 10.435567 11.299825 11.377640 10.643506 9.768274 29 C 9.495693 10.296492 10.259663 9.454655 8.620330 30 C 8.170322 9.028850 9.060608 8.273047 7.370244 31 C 11.795137 12.611217 12.627492 11.874489 11.051540 32 H 5.017426 5.265586 5.523327 5.421011 5.115249 33 H 4.317567 5.466088 6.372934 6.252722 5.256446 34 H 1.083467 2.129439 3.399285 3.867631 3.399505 35 H 3.399725 2.143750 1.089501 2.175443 3.386747 36 H 3.947092 4.862307 4.853023 3.900147 2.688314 37 H 7.295022 8.489675 9.167039 8.796009 7.691143 38 H 9.015529 10.111969 10.590432 10.079947 9.026024 39 H 11.077865 12.066817 12.376104 11.777182 10.810757 40 H 9.911944 10.615349 10.437941 9.569545 8.825468 41 H 7.505681 8.296596 8.214609 7.353652 6.488769 42 H 4.063205 5.021667 5.108968 4.182829 2.927375 43 H 4.460790 5.698673 6.167451 5.494465 4.181937 21 22 23 24 25 21 C 0.000000 22 C 1.383641 0.000000 23 C 3.796701 2.428545 0.000000 24 C 3.532324 2.226114 1.401924 0.000000 25 C 4.809549 3.607079 2.553887 1.471631 0.000000 26 C 6.029057 4.733763 3.021360 2.509165 1.401777 27 C 7.226909 5.990810 4.406409 3.778544 2.422305 28 C 7.420466 6.334861 5.219914 4.267633 2.796225 29 C 6.474352 5.549948 4.971430 3.758440 2.422630 30 C 5.108217 4.165322 3.795483 2.479390 1.402376 31 C 8.800221 7.748953 6.624636 5.697591 4.226204 32 H 6.612063 7.821797 9.865732 10.025128 11.369223 33 H 4.659062 5.284437 6.623815 7.226912 8.671798 34 H 3.876758 4.599106 6.246665 6.584378 7.953803 35 H 6.016008 7.073228 9.160631 8.896430 9.928056 36 H 1.085070 2.090016 4.463335 3.872151 4.928371 37 H 4.843028 3.491353 1.081531 2.237451 2.942775 38 H 6.213754 4.850423 2.716376 2.747996 2.167407 39 H 8.162759 6.880388 5.060792 4.654960 3.405965 40 H 6.954297 6.190966 5.916837 4.626488 3.406744 41 H 4.476312 3.774752 4.069032 2.668836 2.149251 42 H 2.699582 3.897489 6.106952 5.914989 7.108523 43 H 2.770212 3.488550 5.219580 5.391062 6.704568 26 27 28 29 30 26 C 0.000000 27 C 1.386059 0.000000 28 C 2.411142 1.401706 0.000000 29 C 2.791952 2.429154 1.402245 0.000000 30 C 2.417672 2.791251 2.410622 1.385324 0.000000 31 C 3.717672 2.451163 1.429980 2.453136 3.718144 32 H 12.506591 13.756788 13.976607 12.974860 11.645936 33 H 9.523778 10.875044 11.434055 10.742529 9.373626 34 H 8.959944 10.240943 10.620407 9.793992 8.448553 35 H 11.173755 12.197810 12.110905 10.976674 9.833400 36 H 6.257019 7.328223 7.315954 6.221860 4.922987 37 H 2.889082 4.222971 5.271845 5.309151 4.319078 38 H 1.084639 2.129567 3.386369 3.876464 3.408607 39 H 2.148019 1.084435 2.158423 3.411169 3.875673 40 H 3.876529 3.411091 2.158819 1.084591 2.148007 41 H 3.396646 3.875329 3.396993 2.146451 1.084142 42 H 8.312881 9.462521 9.571993 8.551598 7.265137 43 H 7.714799 8.964572 9.322500 8.511458 7.186619 31 32 33 34 35 31 C 0.000000 32 H 15.336316 0.000000 33 H 12.852526 4.164724 0.000000 34 H 12.007004 5.227976 3.859047 0.000000 35 H 13.316616 6.175845 7.359140 4.266135 0.000000 36 H 8.632955 6.801003 5.439492 4.512276 5.830694 37 H 6.603974 10.704591 7.233417 6.994553 10.085969 38 H 4.578829 12.506920 9.253298 8.874317 11.453436 39 H 2.672994 14.641585 11.592025 11.053695 13.164219 40 H 2.675687 13.317160 11.371734 10.310893 11.096419 41 H 4.596650 10.898611 8.945897 7.898207 8.974358 42 H 10.894761 4.586016 3.833287 4.531005 6.147097 43 H 10.696695 5.132052 2.763789 4.513736 7.250742 36 37 38 39 40 36 H 0.000000 37 H 5.541785 0.000000 38 H 6.614007 2.217521 0.000000 39 H 8.329991 4.665464 2.451830 0.000000 40 H 6.544006 6.334312 4.961005 4.305877 0.000000 41 H 4.112144 4.802417 4.302584 4.959761 2.479378 42 H 2.678939 7.081666 8.486297 10.395732 8.888311 43 H 3.316437 6.049715 7.677428 9.786842 9.042419 41 42 43 41 H 0.000000 42 H 6.525208 0.000000 43 H 6.673751 1.782281 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149778 0.0583449 0.0552110 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4233641034 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-76523.chk" B after Tr= -0.000033 0.000019 -0.000011 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1277. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2304 399. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2045. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2493 1742. Error on total polarization charges = 0.00859 SCF Done: E(RAPF) = -1753.54146661 A.U. after 5 cycles NFock= 5 Conv=0.22D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000412 0.000000031 0.000000057 2 9 -0.000001174 -0.000000425 0.000000547 3 9 -0.000000735 0.000000015 -0.000000250 4 8 -0.000000237 -0.000000004 -0.000000078 5 1 -0.000000219 -0.000000094 0.000000140 6 7 -0.000000993 0.000000156 -0.000000607 7 7 -0.000001011 0.000000169 -0.000000612 8 7 -0.000000708 0.000000166 -0.000000568 9 7 0.000000385 0.000000020 0.000000064 10 7 0.000001802 0.000000030 0.000000457 11 6 -0.000001175 0.000000162 -0.000000649 12 6 -0.000000700 0.000000165 -0.000000545 13 6 -0.000000448 0.000000180 -0.000000485 14 6 -0.000000367 0.000000027 -0.000000145 15 6 -0.000000658 -0.000000082 0.000000018 16 6 -0.000000782 -0.000000206 0.000000214 17 6 -0.000001060 -0.000000327 0.000000365 18 6 -0.000001214 -0.000000327 0.000000317 19 6 -0.000001069 -0.000000186 0.000000146 20 6 -0.000000821 -0.000000105 -0.000000028 21 6 -0.000000124 0.000000030 -0.000000088 22 6 0.000000202 0.000000025 -0.000000009 23 6 0.000000749 0.000000032 0.000000150 24 6 0.000000698 0.000000026 0.000000141 25 6 0.000000933 0.000000024 0.000000200 26 6 0.000001258 0.000000034 0.000000278 27 6 0.000001479 0.000000066 0.000000336 28 6 0.000001382 0.000000035 0.000000342 29 6 0.000001062 -0.000000001 0.000000287 30 6 0.000000838 0.000000026 0.000000209 31 6 0.000001632 0.000000006 0.000000343 32 1 -0.000001431 0.000000150 -0.000000709 33 1 -0.000000480 0.000000183 -0.000000506 34 1 -0.000000680 -0.000000214 0.000000252 35 1 -0.000001405 -0.000000408 0.000000463 36 1 -0.000000206 0.000000029 -0.000000127 37 1 0.000000976 0.000000031 0.000000209 38 1 0.000001342 0.000000048 0.000000269 39 1 0.000001736 0.000000046 0.000000378 40 1 0.000000989 0.000000001 0.000000255 41 1 0.000000591 0.000000007 0.000000145 42 1 -0.000000531 0.000000204 -0.000000578 43 1 -0.000000234 0.000000257 -0.000000597 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001802 RMS 0.000000603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000045 RMS 0.000000006 Search for a local minimum. Step number 42 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 42 DE= -6.82D-12 DEPred=-4.60D-12 R= 1.48D+00 Trust test= 1.48D+00 RLast= 7.56D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00053 0.00319 0.00468 0.00590 0.00907 Eigenvalues --- 0.01200 0.01506 0.01529 0.01704 0.01786 Eigenvalues --- 0.01813 0.01853 0.01907 0.02020 0.02063 Eigenvalues --- 0.02064 0.02109 0.02127 0.02132 0.02168 Eigenvalues --- 0.02169 0.02174 0.02201 0.02207 0.02229 Eigenvalues --- 0.02295 0.02363 0.02401 0.02474 0.02511 Eigenvalues --- 0.02547 0.03877 0.04715 0.04790 0.05498 Eigenvalues --- 0.05825 0.06250 0.06548 0.07240 0.07404 Eigenvalues --- 0.07852 0.08354 0.09421 0.12108 0.12755 Eigenvalues --- 0.15306 0.15721 0.15839 0.15922 0.15950 Eigenvalues --- 0.15989 0.16003 0.16005 0.16024 0.16096 Eigenvalues --- 0.16247 0.16596 0.18804 0.20700 0.22041 Eigenvalues --- 0.22655 0.22960 0.23241 0.23561 0.23755 Eigenvalues --- 0.23912 0.24278 0.24405 0.24752 0.24943 Eigenvalues --- 0.25066 0.25164 0.25381 0.25817 0.26099 Eigenvalues --- 0.27294 0.28369 0.32020 0.33085 0.34239 Eigenvalues --- 0.34409 0.34687 0.34959 0.35194 0.35314 Eigenvalues --- 0.35357 0.35376 0.35447 0.35541 0.35729 Eigenvalues --- 0.35814 0.35927 0.36354 0.36685 0.39646 Eigenvalues --- 0.40193 0.40729 0.41164 0.41753 0.42384 Eigenvalues --- 0.42976 0.43596 0.44556 0.45417 0.45572 Eigenvalues --- 0.46349 0.46473 0.46696 0.46852 0.48712 Eigenvalues --- 0.49152 0.50918 0.51480 0.51875 0.52154 Eigenvalues --- 0.53461 0.54199 0.54391 0.55440 0.56756 Eigenvalues --- 0.59909 0.65973 1.26349 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-5.60532022D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.31057252D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001850 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35171 -0.00000 0.00000 -0.00000 -0.00000 3.35171 R2 3.19143 0.00000 0.00000 0.00000 0.00000 3.19143 R3 2.54395 0.00000 0.00000 0.00000 0.00000 2.54395 R4 2.58843 -0.00000 0.00000 -0.00000 -0.00000 2.58843 R5 1.82715 -0.00000 0.00000 -0.00000 -0.00000 1.82715 R6 2.66266 0.00000 0.00000 -0.00000 -0.00000 2.66266 R7 2.56906 0.00000 0.00000 -0.00000 -0.00000 2.56906 R8 2.49480 -0.00000 0.00000 -0.00000 -0.00000 2.49480 R9 2.55550 0.00000 0.00000 -0.00000 -0.00000 2.55550 R10 2.49586 -0.00000 0.00000 0.00000 0.00000 2.49586 R11 2.54658 -0.00000 0.00000 0.00000 0.00000 2.54658 R12 2.72388 0.00000 0.00000 -0.00000 -0.00000 2.72388 R13 2.53409 0.00000 0.00000 -0.00000 -0.00000 2.53409 R14 2.53330 -0.00000 0.00000 0.00000 0.00000 2.53330 R15 2.19714 0.00000 0.00000 0.00000 0.00000 2.19714 R16 2.04410 0.00000 0.00000 -0.00000 -0.00000 2.04410 R17 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92773 0.00000 0.00000 0.00000 0.00000 2.92773 R19 2.05594 -0.00000 0.00000 -0.00000 -0.00000 2.05594 R20 2.06522 -0.00000 0.00000 -0.00000 -0.00000 2.06522 R21 2.96134 -0.00000 0.00000 0.00000 0.00000 2.96134 R22 2.79193 -0.00000 0.00000 -0.00000 -0.00000 2.79193 R23 2.64311 0.00000 0.00000 0.00000 0.00000 2.64311 R24 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R25 2.62214 -0.00000 0.00000 0.00000 0.00000 2.62214 R26 2.04746 0.00000 0.00000 0.00000 0.00000 2.04746 R27 2.64087 0.00000 0.00000 0.00000 0.00000 2.64087 R28 2.60852 0.00000 0.00000 0.00000 0.00000 2.60852 R29 2.05886 0.00000 0.00000 0.00000 0.00000 2.05886 R30 2.58381 -0.00000 0.00000 0.00000 0.00000 2.58381 R31 2.61470 -0.00000 0.00000 0.00000 0.00000 2.61470 R32 2.05049 -0.00000 0.00000 -0.00000 -0.00000 2.05049 R33 2.64925 -0.00000 0.00000 0.00000 0.00000 2.64925 R34 2.04380 -0.00000 0.00000 -0.00000 -0.00000 2.04380 R35 2.78098 -0.00000 0.00000 0.00000 0.00000 2.78098 R36 2.64897 -0.00000 0.00000 0.00000 0.00000 2.64897 R37 2.65011 0.00000 0.00000 0.00000 0.00000 2.65011 R38 2.61927 -0.00000 0.00000 -0.00000 -0.00000 2.61927 R39 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R40 2.64884 -0.00000 0.00000 -0.00000 -0.00000 2.64884 R41 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 R42 2.64986 -0.00000 0.00000 -0.00000 -0.00000 2.64986 R43 2.70227 -0.00000 0.00000 -0.00000 -0.00000 2.70227 R44 2.61788 -0.00000 0.00000 -0.00000 -0.00000 2.61788 R45 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R46 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 A1 1.55408 -0.00000 0.00000 0.00000 0.00000 1.55408 A2 1.90395 -0.00000 0.00000 0.00000 0.00000 1.90395 A3 1.78736 0.00000 0.00000 0.00000 0.00000 1.78736 A4 1.78522 -0.00000 0.00000 -0.00000 -0.00000 1.78522 A5 1.91534 0.00000 0.00000 0.00000 0.00000 1.91534 A6 2.11169 -0.00000 0.00000 -0.00000 -0.00000 2.11169 A7 2.25562 -0.00000 0.00000 0.00000 0.00000 2.25562 A8 1.95879 0.00000 0.00000 0.00000 0.00000 1.95879 A9 2.01111 -0.00000 0.00000 0.00000 0.00000 2.01111 A10 2.15108 0.00000 0.00000 0.00000 0.00000 2.15108 A11 2.12097 -0.00000 0.00000 -0.00000 -0.00000 2.12097 A12 1.92573 -0.00000 0.00000 -0.00000 -0.00000 1.92573 A13 2.21571 0.00000 0.00000 -0.00000 -0.00000 2.21571 A14 2.14175 0.00000 0.00000 0.00000 0.00000 2.14175 A15 1.96064 0.00000 0.00000 -0.00000 -0.00000 1.96064 A16 1.87779 -0.00000 0.00000 -0.00000 -0.00000 1.87779 A17 1.90825 0.00000 0.00000 0.00000 0.00000 1.90825 A18 1.92050 -0.00000 0.00000 -0.00000 -0.00000 1.92050 A19 1.88329 0.00000 0.00000 0.00000 0.00000 1.88329 A20 1.91325 0.00000 0.00000 0.00000 0.00000 1.91325 A21 1.83657 0.00000 0.00000 0.00000 0.00000 1.83657 A22 1.95189 -0.00000 0.00000 0.00000 0.00000 1.95189 A23 1.95713 0.00000 0.00000 0.00000 0.00000 1.95713 A24 1.93242 -0.00000 0.00000 -0.00000 -0.00000 1.93242 A25 1.93987 -0.00000 0.00000 0.00000 0.00000 1.93987 A26 1.84811 0.00000 0.00000 -0.00000 -0.00000 1.84811 A27 2.09260 -0.00000 0.00000 -0.00000 -0.00000 2.09260 A28 2.12556 0.00000 0.00000 0.00000 0.00000 2.12556 A29 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 A30 2.07796 0.00000 0.00000 -0.00000 -0.00000 2.07796 A31 2.13509 -0.00000 0.00000 0.00000 0.00000 2.13509 A32 2.06842 -0.00000 0.00000 -0.00000 -0.00000 2.06842 A33 2.06561 0.00000 0.00000 -0.00000 -0.00000 2.06561 A34 2.09008 0.00000 0.00000 0.00000 0.00000 2.09008 A35 2.12604 -0.00000 0.00000 0.00000 0.00000 2.12604 A36 2.06471 0.00000 0.00000 0.00000 0.00000 2.06471 A37 2.06921 -0.00000 0.00000 0.00000 0.00000 2.06921 A38 2.14753 0.00000 0.00000 -0.00000 -0.00000 2.14753 A39 2.09941 -0.00000 0.00000 0.00000 0.00000 2.09941 A40 2.05638 -0.00000 0.00000 0.00000 0.00000 2.05638 A41 2.09590 0.00000 0.00000 -0.00000 -0.00000 2.09590 A42 2.13015 0.00000 0.00000 -0.00000 -0.00000 2.13015 A43 2.23128 -0.00000 0.00000 -0.00000 -0.00000 2.23128 A44 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 A45 2.00983 0.00000 0.00000 -0.00000 -0.00000 2.00983 A46 1.96597 -0.00000 0.00000 -0.00000 -0.00000 1.96597 A47 2.19053 -0.00000 0.00000 0.00000 0.00000 2.19053 A48 2.12545 0.00000 0.00000 -0.00000 -0.00000 2.12545 A49 1.94827 0.00000 0.00000 0.00000 0.00000 1.94827 A50 2.09913 -0.00000 0.00000 -0.00000 -0.00000 2.09913 A51 2.23575 -0.00000 0.00000 0.00000 0.00000 2.23575 A52 1.99761 -0.00000 0.00000 -0.00000 -0.00000 1.99761 A53 2.09658 0.00000 0.00000 -0.00000 -0.00000 2.09658 A54 2.18894 0.00000 0.00000 0.00000 0.00000 2.18894 A55 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A56 2.08081 0.00000 0.00000 -0.00000 -0.00000 2.08081 A57 2.07910 -0.00000 0.00000 -0.00000 -0.00000 2.07910 A58 2.10587 -0.00000 0.00000 0.00000 0.00000 2.10587 A59 2.10805 -0.00000 0.00000 0.00000 0.00000 2.10805 A60 2.06926 0.00000 0.00000 -0.00000 -0.00000 2.06926 A61 2.08989 0.00000 0.00000 0.00000 0.00000 2.08989 A62 2.09968 -0.00000 0.00000 -0.00000 -0.00000 2.09968 A63 2.09362 0.00000 0.00000 0.00000 0.00000 2.09362 A64 2.09562 0.00000 0.00000 -0.00000 -0.00000 2.09562 A65 2.09272 -0.00000 0.00000 0.00000 0.00000 2.09272 A66 2.09484 -0.00000 0.00000 0.00000 0.00000 2.09485 A67 2.08939 0.00000 0.00000 0.00000 0.00000 2.08939 A68 2.09326 0.00000 0.00000 0.00000 0.00000 2.09326 A69 2.10054 -0.00000 0.00000 -0.00000 -0.00000 2.10054 A70 2.10651 -0.00000 0.00000 0.00000 0.00000 2.10651 A71 2.07810 -0.00000 0.00000 -0.00000 -0.00000 2.07810 A72 2.09858 0.00000 0.00000 -0.00000 -0.00000 2.09858 A73 3.14117 0.00000 0.00000 -0.00000 -0.00000 3.14116 A74 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D1 -0.00601 0.00000 0.00000 0.00000 0.00000 -0.00601 D2 3.08279 0.00000 0.00000 0.00000 0.00000 3.08279 D3 0.00033 -0.00000 0.00000 0.00000 0.00000 0.00033 D4 3.13428 -0.00000 0.00000 0.00000 0.00000 3.13428 D5 -2.88654 -0.00000 0.00000 0.00000 0.00000 -2.88653 D6 -0.78743 -0.00000 0.00000 0.00000 0.00000 -0.78743 D7 1.28560 0.00000 0.00000 0.00000 0.00000 1.28560 D8 0.00247 0.00000 0.00000 0.00000 0.00000 0.00247 D9 3.13680 0.00000 0.00000 0.00000 0.00000 3.13680 D10 -0.00473 0.00000 0.00000 -0.00000 -0.00000 -0.00473 D11 3.13787 -0.00000 0.00000 0.00000 0.00000 3.13787 D12 -0.00371 0.00000 0.00000 0.00000 0.00000 -0.00371 D13 -3.11325 0.00000 0.00000 0.00000 0.00000 -3.11325 D14 0.00075 -0.00000 0.00000 -0.00000 -0.00000 0.00075 D15 -3.13372 -0.00000 0.00000 -0.00000 -0.00000 -3.13372 D16 0.00561 -0.00000 0.00000 -0.00000 -0.00000 0.00561 D17 -3.13694 -0.00000 0.00000 -0.00000 -0.00000 -3.13694 D18 3.11173 -0.00000 0.00000 -0.00000 -0.00000 3.11173 D19 -0.03082 0.00000 0.00000 -0.00000 -0.00000 -0.03082 D20 1.78400 -0.00000 0.00000 0.00000 0.00000 1.78401 D21 -0.33228 0.00000 0.00000 0.00000 0.00000 -0.33228 D22 -2.40893 0.00000 0.00000 0.00000 0.00000 -2.40893 D23 -1.31864 -0.00000 0.00000 0.00000 0.00000 -1.31864 D24 2.84826 0.00000 0.00000 0.00000 0.00000 2.84826 D25 0.77161 0.00000 0.00000 0.00000 0.00000 0.77161 D26 0.01022 -0.00000 0.00000 -0.00000 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0.10692 -0.00000 0.00000 -0.00000 -0.00000 0.10692 D46 -3.02585 -0.00000 0.00000 -0.00000 -0.00000 -3.02585 D47 -1.94341 -0.00000 0.00000 -0.00000 -0.00000 -1.94341 D48 1.20700 -0.00000 0.00000 -0.00000 -0.00000 1.20700 D49 2.24017 -0.00000 0.00000 -0.00000 -0.00000 2.24017 D50 -0.89261 -0.00000 0.00000 -0.00000 -0.00000 -0.89261 D51 -3.10891 -0.00000 0.00000 -0.00000 -0.00000 -3.10891 D52 -0.03118 -0.00000 0.00000 -0.00000 -0.00000 -0.03118 D53 -0.02270 -0.00000 0.00000 0.00000 0.00000 -0.02270 D54 3.05504 0.00000 0.00000 -0.00000 -0.00000 3.05504 D55 0.05869 -0.00000 0.00000 -0.00000 -0.00000 0.05869 D56 -3.12455 0.00000 0.00000 -0.00000 -0.00000 -3.12455 D57 -3.02642 -0.00000 0.00000 -0.00000 -0.00000 -3.02642 D58 0.07352 0.00000 0.00000 -0.00000 -0.00000 0.07352 D59 3.14095 -0.00000 0.00000 0.00000 0.00000 3.14095 D60 -0.05873 0.00000 0.00000 0.00000 0.00000 -0.05873 D61 0.06076 -0.00000 0.00000 0.00000 0.00000 0.06076 D62 -3.13892 -0.00000 0.00000 0.00000 0.00000 -3.13892 D63 -3.11008 0.00000 0.00000 -0.00000 -0.00000 -3.11008 D64 0.09294 0.00000 0.00000 -0.00000 -0.00000 0.09294 D65 0.09039 -0.00000 0.00000 -0.00000 -0.00000 0.09039 D66 -2.98977 -0.00000 0.00000 -0.00000 -0.00000 -2.98977 D67 -0.03950 0.00000 0.00000 0.00000 0.00000 -0.03950 D68 3.03772 0.00000 0.00000 0.00000 0.00000 3.03772 D69 3.05696 0.00000 0.00000 0.00000 0.00000 3.05696 D70 -0.04207 -0.00000 0.00000 0.00000 0.00000 -0.04207 D71 0.07943 -0.00000 0.00000 0.00000 0.00000 0.07943 D72 -3.11948 -0.00000 0.00000 0.00000 0.00000 -3.11948 D73 -3.07084 -0.00000 0.00000 0.00000 0.00000 -3.07084 D74 0.01344 -0.00000 0.00000 0.00000 0.00000 0.01344 D75 0.00547 0.00000 0.00000 -0.00000 -0.00000 0.00547 D76 3.13649 0.00000 0.00000 0.00000 0.00000 3.13649 D77 -3.12772 -0.00000 0.00000 -0.00000 -0.00000 -3.12772 D78 0.00329 -0.00000 0.00000 -0.00000 -0.00000 0.00329 D79 -3.07993 -0.00000 0.00000 -0.00003 -0.00003 -3.07996 D80 0.06167 -0.00000 0.00000 -0.00003 -0.00003 0.06164 D81 0.07280 -0.00000 0.00000 -0.00003 -0.00003 0.07277 D82 -3.06879 -0.00000 0.00000 -0.00003 -0.00003 -3.06882 D83 -3.13895 0.00000 0.00000 -0.00000 -0.00000 -3.13895 D84 0.00805 -0.00000 0.00000 -0.00000 -0.00000 0.00805 D85 0.00263 0.00000 0.00000 -0.00000 -0.00000 0.00263 D86 -3.13355 -0.00000 0.00000 -0.00000 -0.00000 -3.13356 D87 3.13923 0.00000 0.00000 0.00000 0.00000 3.13923 D88 -0.00122 -0.00000 0.00000 0.00000 0.00000 -0.00122 D89 -0.00236 0.00000 0.00000 0.00000 0.00000 -0.00236 D90 3.14038 -0.00000 0.00000 0.00000 0.00000 3.14038 D91 -0.00097 -0.00000 0.00000 0.00000 0.00000 -0.00097 D92 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D93 3.13533 -0.00000 0.00000 0.00000 0.00000 3.13534 D94 -0.00445 0.00000 0.00000 0.00000 0.00000 -0.00444 D95 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D96 3.14129 0.00000 0.00000 -0.00000 -0.00000 3.14129 D97 3.13878 0.00000 0.00000 0.00000 0.00000 3.13878 D98 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D99 0.00127 0.00000 0.00000 -0.00000 -0.00000 0.00127 D100 -3.14101 0.00000 0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D102 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D103 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D104 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D105 -3.14048 -0.00000 0.00000 -0.00000 -0.00000 -3.14048 D106 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.008086D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189145 5.348774 7.722805 2 9 0 -0.345439 7.423348 1.452420 3 9 0 2.948258 10.165692 4.809970 4 8 0 2.718554 5.927426 5.037922 5 1 0 1.770822 5.741458 4.992162 6 7 0 5.181582 6.079644 1.631556 7 7 0 4.919062 8.144145 2.521555 8 7 0 4.750294 7.192616 3.467521 9 7 0 1.878820 7.720680 8.749004 10 7 0 -0.095708 9.158468 15.950896 11 6 0 5.175227 7.425992 1.443121 12 6 0 4.906191 5.971977 2.918211 13 6 0 4.411844 7.545800 4.823393 14 6 0 2.910789 7.319998 5.133461 15 6 0 2.010850 8.103645 4.117719 16 6 0 1.194630 7.402357 3.224264 17 6 0 0.434498 8.112674 2.306108 18 6 0 0.408988 9.509884 2.294830 19 6 0 1.248536 10.186692 3.156519 20 6 0 2.045469 9.496285 4.026995 21 6 0 2.558674 7.840119 6.470724 22 6 0 2.200629 7.117793 7.595230 23 6 0 1.755496 5.497122 9.348260 24 6 0 1.636431 6.840595 9.730745 25 6 0 1.267197 7.315451 11.073829 26 6 0 1.078040 6.427458 12.141850 27 6 0 0.727375 6.897144 13.397871 28 6 0 0.560992 8.273580 13.604074 29 6 0 0.750057 9.170873 12.543221 30 6 0 1.100111 8.690666 11.291827 31 6 0 0.198890 8.761906 14.898393 32 1 0 5.370837 7.891896 0.486709 33 1 0 4.811344 5.059008 3.487814 34 1 0 1.176824 6.319817 3.183108 35 1 0 -0.311589 10.012451 1.650463 36 1 0 2.570867 8.917493 6.599152 37 1 0 1.598841 4.614574 9.953468 38 1 0 1.207523 5.359279 12.005217 39 1 0 0.583245 6.205095 14.220243 40 1 0 0.621269 10.235514 12.705365 41 1 0 1.247748 9.376702 10.465436 42 1 0 4.667943 8.593813 4.963850 43 1 0 4.993845 6.930093 5.513714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.074299 0.000000 3 F 5.680102 5.444449 0.000000 4 O 2.797090 4.947895 4.250603 0.000000 5 H 2.790270 4.453885 4.581854 0.966889 0.000000 6 N 6.825845 5.690835 5.637893 4.206305 4.800138 7 N 6.505348 5.420108 3.634221 4.011008 4.667785 8 N 5.297800 5.484557 3.726752 2.862662 3.647964 9 N 2.602946 7.633864 4.757916 4.206310 4.247688 10 N 9.350712 14.604069 11.593122 11.724023 11.629865 11 C 7.257131 5.520674 4.878629 4.604729 5.198395 12 C 5.554714 5.642220 4.999950 3.046460 3.766291 13 C 4.263086 5.831826 3.001016 2.352103 3.202987 14 C 3.333346 4.915666 2.864266 1.409021 1.952250 15 C 4.540677 3.621978 2.368539 2.466485 2.530255 16 C 5.044119 2.347698 3.636715 2.790541 2.493199 17 C 6.329182 1.346201 4.099170 4.177922 3.824044 18 C 7.067299 2.373278 3.633718 5.068793 4.830241 19 C 6.718718 3.616736 2.371370 4.882825 4.837610 20 C 5.557113 4.079454 1.369738 3.769850 3.886605 21 C 2.812660 5.812999 2.884124 2.395178 2.685374 22 C 1.773651 6.656571 4.195987 2.867934 2.975735 23 C 1.688834 8.394556 6.619237 4.437528 4.362972 24 C 2.561805 8.532179 6.082038 4.901781 4.866244 25 C 3.993390 9.756216 7.084192 6.361228 6.302204 26 C 4.682528 10.829681 8.439702 7.308017 7.215856 27 C 6.061402 12.005067 9.453453 8.648347 8.548704 28 C 6.767178 12.215041 9.306739 9.139939 9.057614 29 C 6.317897 11.280949 8.100921 8.409782 8.355916 30 C 5.009207 10.025449 6.899697 7.026107 6.988094 31 C 8.191437 13.523396 10.550162 10.564652 10.475089 32 H 8.303717 5.816180 5.452487 5.622036 6.154965 33 H 4.989493 6.027051 5.594409 2.745315 3.460285 34 H 4.751481 2.555454 4.536012 2.443612 1.989977 35 H 8.054619 2.596886 4.542308 6.110979 5.809024 36 H 3.760860 6.101325 2.213955 3.376352 3.648244 37 H 2.421439 9.161728 7.687093 5.209600 5.090580 38 H 4.393489 10.864327 8.826287 7.151868 7.046014 39 H 6.747510 12.859390 10.480117 9.431419 9.315728 40 H 7.152927 11.639226 8.231465 9.041455 9.000640 41 H 4.963110 9.358862 5.958065 6.596870 6.591308 42 H 4.928138 6.231704 2.334909 3.303820 4.065715 43 H 3.904740 6.726467 3.892144 2.531534 3.474585 6 7 8 9 10 6 N 0.000000 7 N 2.263444 0.000000 8 N 2.189859 1.352310 0.000000 9 N 8.016190 6.942876 6.034756 0.000000 10 N 15.568316 14.370942 13.534510 7.604817 0.000000 11 C 1.359486 1.320751 2.081640 8.020540 15.532539 12 C 1.320194 2.208125 1.347593 6.798610 14.318646 13 C 3.595822 2.431820 1.441415 4.675170 12.113631 14 C 4.354115 3.396238 2.485027 3.781224 11.376990 15 C 4.509005 3.317692 2.959270 4.648967 12.065418 16 C 4.492447 3.862052 3.570141 5.576038 12.911858 17 C 5.207979 4.489846 4.563056 6.614426 13.695074 18 C 5.914739 4.717777 5.058841 6.856969 13.669907 19 C 5.887462 4.248287 4.617740 6.144458 12.905826 20 C 5.219844 3.514565 3.596662 5.047565 12.119331 21 C 5.778968 4.610836 3.773816 2.380552 9.932646 22 C 6.747536 5.846833 4.852254 1.340981 8.902510 23 C 8.463150 7.976138 6.813707 2.306193 7.773495 24 C 8.873782 8.027909 7.003430 1.340566 6.860257 25 C 10.295929 9.336180 8.366778 2.437848 5.388878 26 C 11.288326 10.500026 9.450656 3.718208 4.831660 27 C 12.607713 11.722607 10.718351 4.859630 3.508417 28 C 13.019385 11.909314 11.021273 5.061035 2.592654 29 C 12.176146 10.902686 10.113541 4.215832 3.511086 30 C 10.807251 9.581270 8.762862 2.830760 4.832779 31 C 14.423270 13.260761 12.403338 6.459203 1.162675 32 H 2.151918 2.099601 3.123988 8.971567 16.450787 33 H 2.150458 3.234708 2.134578 6.585159 14.007610 34 H 4.301521 4.215468 3.689492 5.782250 13.141298 35 H 6.755905 5.622195 6.072546 7.774277 14.327536 36 H 6.288579 4.768530 4.187148 2.556004 9.727478 37 H 9.178054 8.872152 7.658033 3.343205 7.712821 38 H 11.132157 10.557976 9.423620 4.077963 5.630332 39 H 13.402816 12.626105 11.574132 5.823226 3.489778 40 H 12.676630 11.249659 10.566259 4.853721 3.493932 41 H 10.216804 8.837590 8.124585 2.467144 5.651794 42 H 4.205836 2.496011 2.051618 4.782150 11.988594 43 H 3.978650 3.229943 2.077292 4.560210 11.823874 11 12 13 14 15 11 C 0.000000 12 C 2.088643 0.000000 13 C 3.467470 2.520123 0.000000 14 C 4.330995 3.272022 1.549288 0.000000 15 C 4.198329 3.790228 2.563969 1.567075 0.000000 16 C 4.360984 3.989404 3.595588 2.568467 1.398672 17 C 4.867318 4.995327 4.741028 3.841130 2.401438 18 C 5.271152 5.755886 5.125828 4.371778 2.804710 19 C 5.096675 5.585612 4.445143 3.858669 2.417461 20 C 4.556084 4.672674 3.168338 2.590226 1.396021 21 C 5.682838 4.649854 2.496911 1.477425 2.430265 22 C 6.840443 5.523357 3.571518 2.570120 3.619530 23 C 8.826455 7.176204 5.632733 4.735199 5.849592 24 C 9.030530 7.606343 5.681754 4.794667 5.765548 25 C 10.394010 9.031130 7.000701 6.163553 7.040010 26 C 11.499861 9.996886 8.119405 7.298843 8.250237 27 C 12.766327 11.319970 9.355092 8.558421 9.445855 28 C 13.034506 11.762900 9.615565 8.842067 9.598015 29 C 12.076379 10.961168 8.697430 7.937193 8.585898 30 C 10.733264 9.591400 7.356556 6.563745 7.255471 31 C 14.408086 13.170693 10.987881 10.236571 10.951686 32 H 1.081690 3.132760 4.454916 5.288781 4.951624 33 H 3.148936 1.080258 2.850879 3.381174 4.184419 34 H 4.498711 3.754909 3.828697 2.794795 2.179711 35 H 6.069424 6.719958 6.201827 5.455666 3.889038 36 H 5.965896 5.261096 2.902422 2.194490 2.670856 37 H 9.649902 7.891512 6.543909 5.680932 6.811705 38 H 11.470477 9.830017 8.162545 7.346194 8.389845 39 H 13.632011 12.102815 10.235060 9.446167 10.378031 40 H 12.468764 11.503334 9.150328 8.430650 8.956755 41 H 10.031576 9.051905 6.722823 5.951949 6.518935 42 H 3.743885 3.333981 1.087955 2.176915 2.831315 43 H 4.104697 2.768087 1.092869 2.153076 3.496324 16 17 18 19 20 16 C 0.000000 17 C 1.387574 0.000000 18 C 2.433671 1.397488 0.000000 19 C 2.785681 2.384828 1.380368 0.000000 20 C 2.398508 2.733324 2.382992 1.367295 0.000000 21 C 3.548487 4.682995 4.984713 4.266946 2.996344 22 C 4.494258 5.664258 6.084925 5.479670 4.291107 23 C 6.437997 7.627454 8.225948 7.783748 6.662826 24 C 6.545613 7.628110 7.995283 7.386967 6.304979 25 C 7.850382 8.843183 9.089713 8.421887 7.417521 26 C 8.971474 9.999796 10.339864 9.741513 8.729518 27 C 10.196855 11.162012 11.410754 10.769310 9.813574 28 C 10.435564 11.299820 11.377634 10.643502 9.768271 29 C 9.495696 10.296497 10.259667 9.454657 8.620330 30 C 8.170327 9.028857 9.060614 8.273050 7.370244 31 C 11.795133 12.611212 12.627487 11.874485 11.051537 32 H 5.017426 5.265586 5.523326 5.421009 5.115247 33 H 4.317565 5.466085 6.372931 6.252720 5.256444 34 H 1.083467 2.129439 3.399285 3.867631 3.399505 35 H 3.399726 2.143750 1.089501 2.175443 3.386747 36 H 3.947092 4.862307 4.853023 3.900147 2.688314 37 H 7.295019 8.489671 9.167036 8.796007 7.691141 38 H 9.015513 10.111947 10.590411 10.079934 9.026018 39 H 11.077851 12.066797 12.376085 11.777169 10.810751 40 H 9.911952 10.615361 10.437952 9.569551 8.825469 41 H 7.505693 8.296613 8.214625 7.353663 6.488774 42 H 4.063205 5.021667 5.108968 4.182829 2.927375 43 H 4.460790 5.698673 6.167451 5.494465 4.181936 21 22 23 24 25 21 C 0.000000 22 C 1.383641 0.000000 23 C 3.796701 2.428545 0.000000 24 C 3.532324 2.226114 1.401924 0.000000 25 C 4.809549 3.607079 2.553888 1.471631 0.000000 26 C 6.029059 4.733764 3.021360 2.509165 1.401777 27 C 7.226910 5.990811 4.406410 3.778544 2.422305 28 C 7.420465 6.334861 5.219915 4.267633 2.796226 29 C 6.474350 5.549947 4.971431 3.758440 2.422630 30 C 5.108215 4.165321 3.795485 2.479390 1.402376 31 C 8.800220 7.748952 6.624637 5.697591 4.226204 32 H 6.612063 7.821797 9.865734 10.025129 11.369224 33 H 4.659062 5.284439 6.623819 7.226916 8.671801 34 H 3.876758 4.599105 6.246662 6.584376 7.953800 35 H 6.016008 7.073226 9.160627 8.896426 9.928051 36 H 1.085070 2.090016 4.463335 3.872151 4.928370 37 H 4.843028 3.491353 1.081531 2.237451 2.942776 38 H 6.213758 4.850425 2.716376 2.747996 2.167407 39 H 8.162761 6.880389 5.060792 4.654960 3.405965 40 H 6.954293 6.190964 5.916839 4.626488 3.406744 41 H 4.476308 3.774750 4.069033 2.668836 2.149251 42 H 2.699581 3.897490 6.106954 5.914991 7.108525 43 H 2.770212 3.488552 5.219584 5.391066 6.704572 26 27 28 29 30 26 C 0.000000 27 C 1.386059 0.000000 28 C 2.411142 1.401706 0.000000 29 C 2.791952 2.429154 1.402245 0.000000 30 C 2.417672 2.791250 2.410622 1.385324 0.000000 31 C 3.717672 2.451163 1.429980 2.453136 3.718144 32 H 12.506598 13.756794 13.976607 12.974855 11.645930 33 H 9.523788 10.875053 11.434058 10.742526 9.373623 34 H 8.959933 10.240933 10.620404 9.793996 8.448558 35 H 11.173738 12.197794 12.110899 10.976680 9.833407 36 H 6.257021 7.328224 7.315953 6.221857 4.922984 37 H 2.889082 4.222972 5.271848 5.309154 4.319081 38 H 1.084639 2.129567 3.386369 3.876464 3.408607 39 H 2.148019 1.084435 2.158423 3.411169 3.875672 40 H 3.876529 3.411091 2.158819 1.084591 2.148007 41 H 3.396646 3.875329 3.396993 2.146451 1.084142 42 H 8.312892 9.462530 9.571994 8.551590 7.265128 43 H 7.714814 8.964586 9.322504 8.511451 7.186611 31 32 33 34 35 31 C 0.000000 32 H 15.336316 0.000000 33 H 12.852529 4.164723 0.000000 34 H 12.007001 5.227977 3.859044 0.000000 35 H 13.316610 6.175843 7.359137 4.266135 0.000000 36 H 8.632954 6.801002 5.439491 4.512276 5.830695 37 H 6.603976 10.704593 7.233421 6.994550 10.085965 38 H 4.578829 12.506932 9.253315 8.874300 11.453412 39 H 2.672994 14.641594 11.592039 11.053680 13.164195 40 H 2.675687 13.317150 11.371727 10.310902 11.096433 41 H 4.596650 10.898601 8.945888 7.898220 8.974377 42 H 10.894762 4.586015 3.833288 4.531006 6.147097 43 H 10.696698 5.132052 2.763790 4.513736 7.250742 36 37 38 39 40 36 H 0.000000 37 H 5.541785 0.000000 38 H 6.614011 2.217519 0.000000 39 H 8.329993 4.665464 2.451829 0.000000 40 H 6.544001 6.334315 4.961005 4.305877 0.000000 41 H 4.112137 4.802420 4.302584 4.959761 2.479378 42 H 2.678938 7.081667 8.486316 10.395746 8.888296 43 H 3.316437 6.049719 7.677454 9.786862 9.042405 41 42 43 41 H 0.000000 42 H 6.525190 0.000000 43 H 6.673732 1.782281 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149778 0.0583448 0.0552110 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4234455518 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-76523.chk" B after Tr= 0.000026 -0.000015 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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1381. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 2314 2136. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 222. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 1960 1843. Error on total polarization charges = 0.00859 SCF Done: E(RAPF) = -1753.54146661 A.U. after 5 cycles NFock= 5 Conv=0.44D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000000020 0.000000070 2 9 -0.000001165 -0.000000419 0.000000548 3 9 -0.000000729 0.000000009 -0.000000249 4 8 -0.000000233 -0.000000007 -0.000000084 5 1 -0.000000217 -0.000000090 0.000000145 6 7 -0.000000993 0.000000152 -0.000000617 7 7 -0.000001014 0.000000149 -0.000000641 8 7 -0.000000706 0.000000145 -0.000000544 9 7 0.000000397 0.000000018 0.000000037 10 7 0.000001804 0.000000028 0.000000452 11 6 -0.000001167 0.000000195 -0.000000655 12 6 -0.000000697 0.000000180 -0.000000547 13 6 -0.000000478 0.000000159 -0.000000464 14 6 -0.000000350 0.000000065 -0.000000143 15 6 -0.000000642 -0.000000114 0.000000056 16 6 -0.000000794 -0.000000189 0.000000196 17 6 -0.000001066 -0.000000325 0.000000351 18 6 -0.000001194 -0.000000318 0.000000336 19 6 -0.000001078 -0.000000212 0.000000140 20 6 -0.000000840 -0.000000078 -0.000000051 21 6 -0.000000125 -0.000000009 -0.000000127 22 6 0.000000199 0.000000056 0.000000034 23 6 0.000000749 0.000000038 0.000000133 24 6 0.000000673 0.000000023 0.000000169 25 6 0.000000941 0.000000039 0.000000203 26 6 0.000001275 0.000000035 0.000000240 27 6 0.000001493 0.000000051 0.000000353 28 6 0.000001391 0.000000015 0.000000317 29 6 0.000001046 0.000000026 0.000000262 30 6 0.000000839 -0.000000015 0.000000181 31 6 0.000001611 0.000000033 0.000000411 32 1 -0.000001429 0.000000146 -0.000000713 33 1 -0.000000485 0.000000181 -0.000000494 34 1 -0.000000684 -0.000000213 0.000000262 35 1 -0.000001409 -0.000000417 0.000000468 36 1 -0.000000206 0.000000042 -0.000000132 37 1 0.000000978 0.000000021 0.000000211 38 1 0.000001351 0.000000048 0.000000273 39 1 0.000001742 0.000000047 0.000000388 40 1 0.000000979 0.000000005 0.000000259 41 1 0.000000580 0.000000008 0.000000142 42 1 -0.000000518 0.000000212 -0.000000579 43 1 -0.000000235 0.000000259 -0.000000596 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001804 RMS 0.000000603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000051 RMS 0.000000013 Search for a local minimum. Step number 43 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 43 DE= 1.86D-11 DEPred=-1.01D-12 R=-1.85D+01 Trust test=-1.85D+01 RLast= 6.00D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 ITU= -1 1 0 Eigenvalues --- 0.00058 0.00312 0.00469 0.00581 0.00897 Eigenvalues --- 0.01202 0.01505 0.01528 0.01703 0.01785 Eigenvalues --- 0.01813 0.01862 0.01900 0.02020 0.02063 Eigenvalues --- 0.02064 0.02097 0.02127 0.02132 0.02169 Eigenvalues --- 0.02169 0.02176 0.02200 0.02207 0.02236 Eigenvalues --- 0.02294 0.02363 0.02401 0.02474 0.02511 Eigenvalues --- 0.02548 0.03884 0.04712 0.04788 0.05496 Eigenvalues --- 0.05808 0.06267 0.06547 0.07207 0.07403 Eigenvalues --- 0.07847 0.08353 0.09411 0.12064 0.12736 Eigenvalues --- 0.15277 0.15720 0.15823 0.15924 0.15950 Eigenvalues --- 0.15988 0.16003 0.16005 0.16024 0.16093 Eigenvalues --- 0.16243 0.16596 0.18768 0.20725 0.22040 Eigenvalues --- 0.22655 0.22956 0.23223 0.23555 0.23749 Eigenvalues --- 0.23907 0.24265 0.24409 0.24740 0.24948 Eigenvalues --- 0.25064 0.25164 0.25378 0.25817 0.26089 Eigenvalues --- 0.27278 0.28385 0.31988 0.33095 0.34227 Eigenvalues --- 0.34401 0.34689 0.34960 0.35195 0.35316 Eigenvalues --- 0.35357 0.35375 0.35447 0.35541 0.35732 Eigenvalues --- 0.35814 0.35930 0.36340 0.36685 0.39656 Eigenvalues --- 0.40182 0.40839 0.41212 0.41751 0.42386 Eigenvalues --- 0.42946 0.43569 0.44547 0.45409 0.45562 Eigenvalues --- 0.46376 0.46464 0.46685 0.46842 0.48704 Eigenvalues --- 0.49161 0.50896 0.51494 0.51900 0.52163 Eigenvalues --- 0.53414 0.54189 0.54431 0.55450 0.56746 Eigenvalues --- 0.59896 0.65957 1.26351 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-3.81471211D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.76255812D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004905 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35171 0.00000 0.00000 0.00000 0.00000 3.35171 R2 3.19143 -0.00000 0.00000 -0.00000 -0.00000 3.19143 R3 2.54395 -0.00000 0.00000 0.00000 0.00000 2.54395 R4 2.58843 -0.00000 0.00000 0.00000 0.00000 2.58843 R5 1.82715 -0.00000 0.00000 0.00000 0.00000 1.82716 R6 2.66266 0.00000 0.00000 0.00000 0.00000 2.66266 R7 2.56906 0.00000 0.00000 0.00000 0.00000 2.56906 R8 2.49480 0.00000 0.00000 -0.00000 -0.00000 2.49480 R9 2.55550 0.00000 0.00000 0.00000 0.00000 2.55550 R10 2.49586 -0.00000 0.00000 -0.00000 -0.00000 2.49586 R11 2.54658 -0.00000 0.00000 0.00000 0.00000 2.54658 R12 2.72388 0.00000 0.00000 -0.00000 -0.00000 2.72388 R13 2.53409 -0.00000 0.00000 0.00000 0.00000 2.53409 R14 2.53330 0.00000 0.00000 -0.00000 -0.00000 2.53330 R15 2.19714 0.00000 0.00000 -0.00000 -0.00000 2.19714 R16 2.04410 0.00000 0.00000 0.00000 0.00000 2.04410 R17 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92773 -0.00000 0.00000 0.00000 0.00000 2.92773 R19 2.05594 0.00000 0.00000 0.00000 0.00000 2.05594 R20 2.06522 -0.00000 0.00000 -0.00000 -0.00000 2.06522 R21 2.96134 -0.00000 0.00000 -0.00000 -0.00000 2.96134 R22 2.79193 -0.00000 0.00000 0.00000 0.00000 2.79193 R23 2.64311 0.00000 0.00000 -0.00000 -0.00000 2.64311 R24 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R25 2.62214 0.00000 0.00000 0.00000 0.00000 2.62214 R26 2.04746 -0.00000 0.00000 -0.00000 -0.00000 2.04746 R27 2.64087 -0.00000 0.00000 -0.00000 -0.00000 2.64087 R28 2.60852 -0.00000 0.00000 0.00000 0.00000 2.60852 R29 2.05886 0.00000 0.00000 0.00000 0.00000 2.05886 R30 2.58381 -0.00000 0.00000 -0.00000 -0.00000 2.58381 R31 2.61470 0.00000 0.00000 -0.00000 -0.00000 2.61470 R32 2.05049 0.00000 0.00000 0.00000 0.00000 2.05049 R33 2.64925 -0.00000 0.00000 -0.00000 -0.00000 2.64925 R34 2.04380 0.00000 0.00000 -0.00000 -0.00000 2.04380 R35 2.78098 -0.00000 0.00000 -0.00000 -0.00000 2.78098 R36 2.64897 -0.00000 0.00000 -0.00000 -0.00000 2.64897 R37 2.65011 -0.00000 0.00000 -0.00000 -0.00000 2.65011 R38 2.61927 0.00000 0.00000 0.00000 0.00000 2.61927 R39 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R40 2.64884 -0.00000 0.00000 0.00000 0.00000 2.64884 R41 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R42 2.64986 0.00000 0.00000 0.00000 0.00000 2.64986 R43 2.70227 0.00000 0.00000 0.00000 0.00000 2.70227 R44 2.61788 0.00000 0.00000 0.00000 0.00000 2.61788 R45 2.04958 -0.00000 0.00000 0.00000 0.00000 2.04958 R46 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 A1 1.55408 0.00000 0.00000 -0.00000 -0.00000 1.55408 A2 1.90395 -0.00000 0.00000 -0.00000 -0.00000 1.90395 A3 1.78736 0.00000 0.00000 0.00000 0.00000 1.78736 A4 1.78522 0.00000 0.00000 0.00000 0.00000 1.78522 A5 1.91534 -0.00000 0.00000 -0.00000 -0.00000 1.91534 A6 2.11169 0.00000 0.00000 0.00000 0.00000 2.11169 A7 2.25562 -0.00000 0.00000 -0.00000 -0.00000 2.25562 A8 1.95879 0.00000 0.00000 -0.00000 -0.00000 1.95879 A9 2.01111 -0.00000 0.00000 -0.00000 -0.00000 2.01111 A10 2.15108 0.00000 0.00000 0.00000 0.00000 2.15108 A11 2.12097 0.00000 0.00000 0.00000 0.00000 2.12097 A12 1.92573 0.00000 0.00000 0.00000 0.00000 1.92573 A13 2.21571 0.00000 0.00000 0.00000 0.00000 2.21571 A14 2.14175 -0.00000 0.00000 -0.00000 -0.00000 2.14175 A15 1.96064 0.00000 0.00000 0.00000 0.00000 1.96064 A16 1.87779 -0.00000 0.00000 0.00000 0.00000 1.87779 A17 1.90825 -0.00000 0.00000 -0.00000 -0.00000 1.90825 A18 1.92050 0.00000 0.00000 -0.00000 -0.00000 1.92050 A19 1.88329 -0.00000 0.00000 0.00000 0.00000 1.88329 A20 1.91325 -0.00000 0.00000 -0.00000 -0.00000 1.91325 A21 1.83657 -0.00000 0.00000 -0.00000 -0.00000 1.83657 A22 1.95189 0.00000 0.00000 -0.00000 -0.00000 1.95189 A23 1.95713 0.00000 0.00000 -0.00000 -0.00000 1.95713 A24 1.93242 0.00000 0.00000 -0.00000 -0.00000 1.93242 A25 1.93987 0.00000 0.00000 -0.00000 -0.00000 1.93987 A26 1.84811 -0.00000 0.00000 0.00000 0.00000 1.84811 A27 2.09260 0.00000 0.00000 0.00000 0.00000 2.09260 A28 2.12556 -0.00000 0.00000 0.00000 0.00000 2.12556 A29 2.06365 -0.00000 0.00000 -0.00000 -0.00000 2.06365 A30 2.07796 0.00000 0.00000 0.00000 0.00000 2.07796 A31 2.13509 -0.00000 0.00000 -0.00000 -0.00000 2.13509 A32 2.06842 0.00000 0.00000 0.00000 0.00000 2.06842 A33 2.06561 0.00000 0.00000 0.00000 0.00000 2.06561 A34 2.09008 -0.00000 0.00000 -0.00000 -0.00000 2.09008 A35 2.12604 -0.00000 0.00000 0.00000 0.00000 2.12604 A36 2.06471 0.00000 0.00000 -0.00000 -0.00000 2.06471 A37 2.06921 -0.00000 0.00000 -0.00000 -0.00000 2.06921 A38 2.14753 0.00000 0.00000 0.00000 0.00000 2.14753 A39 2.09941 -0.00000 0.00000 -0.00000 -0.00000 2.09941 A40 2.05638 -0.00000 0.00000 -0.00000 -0.00000 2.05638 A41 2.09590 0.00000 0.00000 -0.00000 -0.00000 2.09590 A42 2.13015 0.00000 0.00000 0.00000 0.00000 2.13015 A43 2.23128 0.00000 0.00000 -0.00000 -0.00000 2.23128 A44 2.04205 -0.00000 0.00000 0.00000 0.00000 2.04205 A45 2.00983 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2.09362 A64 2.09562 -0.00000 0.00000 0.00000 0.00000 2.09562 A65 2.09272 -0.00000 0.00000 -0.00000 -0.00000 2.09272 A66 2.09485 0.00000 0.00000 -0.00000 -0.00000 2.09484 A67 2.08939 -0.00000 0.00000 -0.00000 -0.00000 2.08939 A68 2.09326 -0.00000 0.00000 0.00000 0.00000 2.09326 A69 2.10054 0.00000 0.00000 0.00000 0.00000 2.10054 A70 2.10651 0.00000 0.00000 -0.00000 -0.00000 2.10651 A71 2.07810 -0.00000 0.00000 0.00000 0.00000 2.07810 A72 2.09858 0.00000 0.00000 0.00000 0.00000 2.09858 A73 3.14116 -0.00000 0.00000 0.00000 0.00000 3.14117 A74 3.14140 0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00601 -0.00000 0.00000 -0.00000 -0.00000 -0.00601 D2 3.08279 -0.00000 0.00000 -0.00000 -0.00000 3.08279 D3 0.00033 0.00000 0.00000 -0.00000 -0.00000 0.00033 D4 3.13428 0.00000 0.00000 -0.00001 -0.00001 3.13427 D5 -2.88653 0.00000 0.00000 -0.00000 -0.00000 -2.88654 D6 -0.78743 0.00000 0.00000 -0.00000 -0.00000 -0.78743 D7 1.28560 -0.00000 0.00000 -0.00000 -0.00000 1.28559 D8 0.00247 -0.00000 0.00000 -0.00000 -0.00000 0.00247 D9 3.13680 -0.00000 0.00000 -0.00000 -0.00000 3.13680 D10 -0.00473 0.00000 0.00000 0.00000 0.00000 -0.00473 D11 3.13787 -0.00000 0.00000 -0.00000 -0.00000 3.13787 D12 -0.00371 -0.00000 0.00000 0.00000 0.00000 -0.00371 D13 -3.11325 -0.00000 0.00000 -0.00000 -0.00000 -3.11325 D14 0.00075 0.00000 0.00000 -0.00000 -0.00000 0.00075 D15 -3.13372 0.00000 0.00000 -0.00000 -0.00000 -3.13372 D16 0.00561 0.00000 0.00000 -0.00000 -0.00000 0.00561 D17 -3.13694 0.00000 0.00000 0.00000 0.00000 -3.13694 D18 3.11173 0.00000 0.00000 0.00000 0.00000 3.11173 D19 -0.03082 0.00000 0.00000 0.00000 0.00000 -0.03082 D20 1.78401 0.00000 0.00000 -0.00000 -0.00000 1.78400 D21 -0.33228 -0.00000 0.00000 -0.00000 -0.00000 -0.33228 D22 -2.40893 0.00000 0.00000 -0.00000 -0.00000 -2.40893 D23 -1.31864 0.00000 0.00000 -0.00000 -0.00000 -1.31864 D24 2.84826 -0.00000 0.00000 -0.00000 -0.00000 2.84826 D25 0.77161 0.00000 0.00000 -0.00000 -0.00000 0.77161 D26 0.01022 0.00000 0.00000 0.00000 0.00000 0.01023 D27 -3.08082 0.00000 0.00000 0.00000 0.00000 -3.08082 D28 -0.01016 -0.00000 0.00000 -0.00000 -0.00000 -0.01016 D29 3.14140 -0.00000 0.00000 0.00000 0.00000 3.14140 D30 1.13873 -0.00000 0.00000 -0.00000 -0.00000 1.13872 D31 -0.97318 -0.00000 0.00000 -0.00000 -0.00000 -0.97318 D32 -3.02213 -0.00000 0.00000 -0.00000 -0.00000 -3.02214 D33 -3.05283 0.00000 0.00000 -0.00000 -0.00000 -3.05283 D34 1.11845 -0.00000 0.00000 -0.00000 -0.00000 1.11845 D35 -0.93050 0.00000 0.00000 -0.00000 -0.00000 -0.93051 D36 -0.96598 0.00000 0.00000 -0.00000 -0.00000 -0.96598 D37 -3.07789 -0.00000 0.00000 -0.00000 -0.00000 -3.07789 D38 1.15634 0.00000 0.00000 -0.00000 -0.00000 1.15634 D39 -0.04641 0.00000 0.00000 -0.00000 -0.00000 -0.04641 D40 -3.13060 0.00000 0.00000 -0.00000 -0.00000 -3.13060 D41 1.99573 -0.00000 0.00000 -0.00000 -0.00000 1.99573 D42 -1.08846 -0.00000 0.00000 -0.00000 -0.00000 -1.08846 D43 -2.18300 0.00000 0.00000 -0.00000 -0.00000 -2.18300 D44 1.01599 0.00000 0.00000 -0.00000 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-3.11008 0.00000 0.00000 -0.00000 -0.00000 -3.11008 D64 0.09294 0.00000 0.00000 -0.00000 -0.00000 0.09293 D65 0.09039 0.00000 0.00000 -0.00000 -0.00000 0.09039 D66 -2.98977 0.00000 0.00000 -0.00000 -0.00000 -2.98978 D67 -0.03950 -0.00000 0.00000 0.00000 0.00000 -0.03950 D68 3.03772 -0.00000 0.00000 0.00000 0.00000 3.03772 D69 3.05696 -0.00000 0.00000 0.00000 0.00000 3.05696 D70 -0.04207 -0.00000 0.00000 0.00000 0.00000 -0.04207 D71 0.07943 0.00000 0.00000 -0.00000 -0.00000 0.07943 D72 -3.11948 0.00000 0.00000 -0.00001 -0.00001 -3.11948 D73 -3.07084 0.00000 0.00000 -0.00000 -0.00000 -3.07084 D74 0.01344 0.00000 0.00000 -0.00000 -0.00000 0.01343 D75 0.00547 -0.00000 0.00000 0.00000 0.00000 0.00548 D76 3.13649 -0.00000 0.00000 -0.00000 -0.00000 3.13649 D77 -3.12772 -0.00000 0.00000 0.00001 0.00001 -3.12772 D78 0.00329 0.00000 0.00000 0.00001 0.00001 0.00330 D79 -3.07996 0.00000 0.00000 0.00008 0.00008 -3.07988 D80 0.06164 0.00000 0.00000 0.00007 0.00007 0.06172 D81 0.07277 0.00000 0.00000 0.00008 0.00008 0.07285 D82 -3.06882 0.00000 0.00000 0.00008 0.00008 -3.06874 D83 -3.13895 -0.00000 0.00000 0.00000 0.00000 -3.13895 D84 0.00805 0.00000 0.00000 0.00001 0.00001 0.00805 D85 0.00263 -0.00000 0.00000 0.00000 0.00000 0.00263 D86 -3.13356 0.00000 0.00000 0.00001 0.00001 -3.13355 D87 3.13923 -0.00000 0.00000 -0.00000 -0.00000 3.13923 D88 -0.00122 0.00000 0.00000 -0.00000 -0.00000 -0.00122 D89 -0.00236 -0.00000 0.00000 -0.00000 -0.00000 -0.00236 D90 3.14038 0.00000 0.00000 -0.00000 -0.00000 3.14038 D91 -0.00097 0.00000 0.00000 -0.00000 -0.00000 -0.00097 D92 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D93 3.13534 0.00000 0.00000 -0.00001 -0.00001 3.13533 D94 -0.00444 -0.00000 0.00000 -0.00000 -0.00000 -0.00445 D95 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D96 3.14129 -0.00000 0.00000 0.00000 0.00000 3.14129 D97 3.13878 -0.00000 0.00000 -0.00000 -0.00000 3.13878 D98 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00211 D99 0.00127 -0.00000 0.00000 0.00000 0.00000 0.00127 D100 -3.14101 -0.00000 0.00000 0.00000 0.00000 -3.14101 D101 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D102 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D103 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D104 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D105 -3.14048 0.00000 0.00000 0.00000 0.00000 -3.14047 D106 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000302 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-7.500701D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189118 5.348776 7.722800 2 9 0 -0.345427 7.423386 1.452399 3 9 0 2.948275 10.165692 4.809975 4 8 0 2.718529 5.927428 5.037917 5 1 0 1.770795 5.741470 4.992156 6 7 0 5.181579 6.079621 1.631567 7 7 0 4.919072 8.144125 2.521563 8 7 0 4.750290 7.192598 3.467529 9 7 0 1.878812 7.720683 8.749003 10 7 0 -0.095694 9.158459 15.950905 11 6 0 5.175237 7.425969 1.443131 12 6 0 4.906180 5.971957 2.918220 13 6 0 4.411836 7.545785 4.823399 14 6 0 2.910778 7.319998 5.133460 15 6 0 2.010852 8.103656 4.117714 16 6 0 1.194631 7.402376 3.224253 17 6 0 0.434512 8.112703 2.306093 18 6 0 0.409015 9.509913 2.294817 19 6 0 1.248564 10.186712 3.156512 20 6 0 2.045485 9.496295 4.026993 21 6 0 2.558663 7.840120 6.470723 22 6 0 2.200614 7.117795 7.595227 23 6 0 1.755476 5.497124 9.348256 24 6 0 1.636423 6.840597 9.730744 25 6 0 1.267195 7.315451 11.073830 26 6 0 1.078126 6.427463 12.141870 27 6 0 0.727465 6.897146 13.397894 28 6 0 0.560998 8.273575 13.604079 29 6 0 0.749977 9.170864 12.543206 30 6 0 1.100028 8.690659 11.291810 31 6 0 0.198901 8.761898 14.898400 32 1 0 5.370856 7.891871 0.486720 33 1 0 4.811321 5.058988 3.487824 34 1 0 1.176814 6.319838 3.183095 35 1 0 -0.311552 10.012488 1.650446 36 1 0 2.570864 8.917494 6.599151 37 1 0 1.598810 4.614577 9.953463 38 1 0 1.207682 5.359291 12.005252 39 1 0 0.583404 6.205101 14.220281 40 1 0 0.621124 10.235499 12.705337 41 1 0 1.247598 9.376692 10.465405 42 1 0 4.667945 8.593795 4.963858 43 1 0 4.993828 6.930072 5.513723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.074309 0.000000 3 F 5.680101 5.444449 0.000000 4 O 2.797089 4.947895 4.250603 0.000000 5 H 2.790272 4.453888 4.581854 0.966889 0.000000 6 N 6.825838 5.690835 5.637898 4.206304 4.800140 7 N 6.505343 5.420105 3.634227 4.011006 4.667786 8 N 5.297793 5.484555 3.726756 2.862661 3.647965 9 N 2.602946 7.633876 4.757916 4.206311 4.247688 10 N 9.350710 14.604093 11.593127 11.724023 11.629866 11 C 7.257125 5.520672 4.878634 4.604728 5.198397 12 C 5.554706 5.642221 4.999954 3.046459 3.766294 13 C 4.263080 5.831825 3.001017 2.352103 3.202988 14 C 3.333346 4.915666 2.864266 1.409021 1.952250 15 C 4.540681 3.621978 2.368539 2.466485 2.530256 16 C 5.044126 2.347698 3.636715 2.790541 2.493202 17 C 6.329190 1.346201 4.099170 4.177922 3.824047 18 C 7.067307 2.373278 3.633718 5.068793 4.830243 19 C 6.718724 3.616736 2.371370 4.882825 4.837612 20 C 5.557116 4.079454 1.369738 3.769850 3.886606 21 C 2.812660 5.813001 2.884123 2.395178 2.685373 22 C 1.773651 6.656580 4.195987 2.867934 2.975735 23 C 1.688834 8.394572 6.619237 4.437528 4.362975 24 C 2.561805 8.532196 6.082037 4.901781 4.866246 25 C 3.993390 9.756236 7.084193 6.361228 6.302205 26 C 4.682526 10.829735 8.439698 7.308016 7.215871 27 C 6.061400 12.005119 9.453451 8.648346 8.548717 28 C 6.767176 12.215063 9.306743 9.139938 9.057615 29 C 6.317896 11.280939 8.100930 8.409782 8.355906 30 C 5.009206 10.025434 6.899705 7.026106 6.988082 31 C 8.191435 13.523419 10.550167 10.564652 10.475090 32 H 8.303712 5.816177 5.452494 5.622034 6.154966 33 H 4.989483 6.027054 5.594412 2.745315 3.460287 34 H 4.751488 2.555454 4.536012 2.443611 1.989981 35 H 8.054628 2.596886 4.542308 6.110979 5.809027 36 H 3.760860 6.101325 2.213954 3.376352 3.648242 37 H 2.421440 9.161744 7.687093 5.209600 5.090583 38 H 4.393486 10.864407 8.826277 7.151866 7.046039 39 H 6.747509 12.859462 10.480112 9.431419 9.315747 40 H 7.152926 11.639193 8.231479 9.041455 9.000622 41 H 4.963109 9.358814 5.958079 6.596869 6.591284 42 H 4.928134 6.231701 2.334910 3.303819 4.065715 43 H 3.904730 6.726467 3.892144 2.531535 3.474586 6 7 8 9 10 6 N 0.000000 7 N 2.263444 0.000000 8 N 2.189859 1.352310 0.000000 9 N 8.016187 6.942874 6.034752 0.000000 10 N 15.568310 14.370942 13.534506 7.604818 0.000000 11 C 1.359486 1.320751 2.081640 8.020539 15.532538 12 C 1.320194 2.208125 1.347593 6.798605 14.318639 13 C 3.595822 2.431820 1.441415 4.675165 12.113626 14 C 4.354116 3.396238 2.485027 3.781224 11.376991 15 C 4.509008 3.317692 2.959271 4.648972 12.065428 16 C 4.492448 3.862050 3.570141 5.576046 12.911872 17 C 5.207980 4.489844 4.563055 6.614437 13.695095 18 C 5.914742 4.717776 5.058841 6.856980 13.669930 19 C 5.887466 4.248289 4.617741 6.144466 12.905844 20 C 5.219848 3.514568 3.596664 5.047570 12.119343 21 C 5.778968 4.610836 3.773816 2.380552 9.932648 22 C 6.747533 5.846831 4.852251 1.340981 8.902510 23 C 8.463142 7.976133 6.813699 2.306194 7.773492 24 C 8.873775 8.027905 7.003423 1.340566 6.860256 25 C 10.295922 9.336176 8.366771 2.437849 5.388878 26 C 11.288303 10.500005 9.450630 3.718206 4.831660 27 C 12.607693 11.722589 10.718328 4.859629 3.508417 28 C 13.019379 11.909313 11.021267 5.061036 2.592654 29 C 12.176155 10.902700 10.113553 4.215835 3.511086 30 C 10.807260 9.581286 8.762875 2.830764 4.832779 31 C 14.423264 13.260760 12.403333 6.459204 1.162675 32 H 2.151918 2.099601 3.123988 8.971566 16.450788 33 H 2.150458 3.234708 2.134578 6.585153 14.007600 34 H 4.301521 4.215465 3.689490 5.782258 13.141310 35 H 6.755908 5.622193 6.072546 7.774290 14.327564 36 H 6.288581 4.768533 4.187150 2.556004 9.727481 37 H 9.178046 8.872146 7.658026 3.343204 7.712815 38 H 11.132118 10.557938 9.423577 4.077958 5.630333 39 H 13.402786 12.626077 11.574099 5.823225 3.489778 40 H 12.676650 11.249687 10.566284 4.853725 3.493931 41 H 10.216827 8.837622 8.124616 2.467150 5.651794 42 H 4.205836 2.496011 2.051618 4.782146 11.988591 43 H 3.978649 3.229943 2.077292 4.560201 11.823862 11 12 13 14 15 11 C 0.000000 12 C 2.088643 0.000000 13 C 3.467470 2.520123 0.000000 14 C 4.330996 3.272022 1.549288 0.000000 15 C 4.198331 3.790230 2.563968 1.567075 0.000000 16 C 4.360983 3.989405 3.595587 2.568467 1.398672 17 C 4.867318 4.995329 4.741027 3.841130 2.401438 18 C 5.271154 5.755889 5.125827 4.371778 2.804710 19 C 5.096679 5.585615 4.445143 3.858669 2.417460 20 C 4.556087 4.672677 3.168338 2.590226 1.396021 21 C 5.682838 4.649854 2.496910 1.477425 2.430267 22 C 6.840441 5.523353 3.571514 2.570120 3.619534 23 C 8.826449 7.176194 5.632725 4.735198 5.849597 24 C 9.030525 7.606335 5.681746 4.794666 5.765554 25 C 10.394006 9.031122 7.000693 6.163553 7.040017 26 C 11.499841 9.996859 8.119377 7.298839 8.250253 27 C 12.766310 11.319947 9.355067 8.558418 9.445871 28 C 13.034503 11.762892 9.615559 8.842068 9.598024 29 C 12.076392 10.961176 8.697443 7.937197 8.585898 30 C 10.733277 9.591410 7.356572 6.563749 7.255469 31 C 14.408084 13.170686 10.987875 10.236572 10.951696 32 H 1.081690 3.132760 4.454916 5.288782 4.951626 33 H 3.148936 1.080258 2.850879 3.381175 4.184421 34 H 4.498708 3.754909 3.828696 2.794794 2.179711 35 H 6.069424 6.719960 6.201826 5.455666 3.889038 36 H 5.965899 5.261097 2.902423 2.194490 2.670856 37 H 9.649896 7.891503 6.543902 5.680932 6.811711 38 H 11.470442 9.829974 8.162498 7.346185 8.389867 39 H 13.631984 12.102782 10.235024 9.446162 10.378052 40 H 12.468788 11.503354 9.150355 8.430657 8.956750 41 H 10.031604 9.051930 6.722860 5.951957 6.518922 42 H 3.743885 3.333981 1.087955 2.176915 2.831314 43 H 4.104697 2.768086 1.092869 2.153076 3.496324 16 17 18 19 20 16 C 0.000000 17 C 1.387574 0.000000 18 C 2.433671 1.397488 0.000000 19 C 2.785681 2.384828 1.380369 0.000000 20 C 2.398508 2.733324 2.382992 1.367295 0.000000 21 C 3.548489 4.682997 4.984715 4.266948 2.996345 22 C 4.494264 5.664265 6.084933 5.479675 4.291110 23 C 6.438008 7.627467 8.225961 7.783757 6.662831 24 C 6.545625 7.628124 7.995298 7.386977 6.304985 25 C 7.850394 8.843200 9.089731 8.421900 7.417529 26 C 8.971506 9.999839 10.339906 9.741542 8.729533 27 C 10.196886 11.162054 11.410797 10.769340 9.813590 28 C 10.435577 11.299839 11.377655 10.643519 9.768282 29 C 9.495691 10.296490 10.259663 9.454658 8.620333 30 C 8.170319 9.028846 9.060605 8.273047 7.370245 31 C 11.795147 12.611232 12.627509 11.874503 11.051548 32 H 5.017425 5.265585 5.523327 5.421013 5.115252 33 H 4.317567 5.466088 6.372934 6.252723 5.256447 34 H 1.083467 2.129440 3.399285 3.867631 3.399505 35 H 3.399726 2.143750 1.089501 2.175443 3.386747 36 H 3.947092 4.862308 4.853024 3.900148 2.688314 37 H 7.295030 8.489685 9.167049 8.796016 7.691147 38 H 9.015559 10.112010 10.590471 10.079973 9.026036 39 H 11.077892 12.066855 12.376142 11.777208 10.810771 40 H 9.911935 10.615336 10.437930 9.569541 8.825468 41 H 7.505665 8.296574 8.214589 7.353641 6.488765 42 H 4.063203 5.021665 5.108966 4.182828 2.927374 43 H 4.460790 5.698673 6.167450 5.494465 4.181936 21 22 23 24 25 21 C 0.000000 22 C 1.383641 0.000000 23 C 3.796701 2.428545 0.000000 24 C 3.532324 2.226114 1.401924 0.000000 25 C 4.809549 3.607079 2.553887 1.471630 0.000000 26 C 6.029055 4.733762 3.021359 2.509164 1.401777 27 C 7.226907 5.990809 4.406408 3.778544 2.422305 28 C 7.420466 6.334861 5.219912 4.267633 2.796225 29 C 6.474356 5.549949 4.971428 3.758440 2.422630 30 C 5.108221 4.165323 3.795482 2.479390 1.402376 31 C 8.800222 7.748953 6.624634 5.697591 4.226204 32 H 6.612064 7.821796 9.865729 10.025125 11.369221 33 H 4.659060 5.284433 6.623807 7.226905 8.671790 34 H 3.876759 4.599110 6.246673 6.584386 7.953812 35 H 6.016011 7.073234 9.160643 8.896443 9.928072 36 H 1.085070 2.090016 4.463335 3.872151 4.928371 37 H 4.843028 3.491353 1.081531 2.237451 2.942773 38 H 6.213749 4.850419 2.716377 2.747995 2.167406 39 H 8.162756 6.880386 5.060791 4.654959 3.405965 40 H 6.954302 6.190968 5.916835 4.626488 3.406743 41 H 4.476318 3.774754 4.069030 2.668836 2.149251 42 H 2.699581 3.897487 6.106947 5.914984 7.108518 43 H 2.770210 3.488545 5.219570 5.391052 6.704558 26 27 28 29 30 26 C 0.000000 27 C 1.386059 0.000000 28 C 2.411142 1.401706 0.000000 29 C 2.791952 2.429154 1.402245 0.000000 30 C 2.417672 2.791251 2.410622 1.385324 0.000000 31 C 3.717672 2.451163 1.429980 2.453136 3.718144 32 H 12.506580 13.756779 13.976607 12.974868 11.645944 33 H 9.523759 10.875026 11.434047 10.742531 9.373630 34 H 8.959965 10.240963 10.620416 9.793989 8.448548 35 H 11.173790 12.197846 12.110925 10.976675 9.833397 36 H 6.257016 7.328221 7.315955 6.221866 4.922993 37 H 2.889082 4.222969 5.271842 5.309146 4.319074 38 H 1.084639 2.129568 3.386369 3.876464 3.408607 39 H 2.148019 1.084435 2.158423 3.411169 3.875673 40 H 3.876529 3.411091 2.158819 1.084591 2.148007 41 H 3.396646 3.875329 3.396993 2.146451 1.084142 42 H 8.312861 9.462503 9.571989 8.551608 7.265150 43 H 7.714770 8.964546 9.322491 8.511466 7.186629 31 32 33 34 35 31 C 0.000000 32 H 15.336316 0.000000 33 H 12.852518 4.164724 0.000000 34 H 12.007013 5.227974 3.859046 0.000000 35 H 13.316637 6.175843 7.359140 4.266135 0.000000 36 H 8.632957 6.801005 5.439492 4.512276 5.830696 37 H 6.603970 10.704588 7.233410 6.994561 10.085981 38 H 4.578830 12.506900 9.253268 8.874348 11.453485 39 H 2.672994 14.641570 11.592001 11.053723 13.164265 40 H 2.675687 13.317175 11.371744 10.310882 11.096406 41 H 4.596650 10.898628 8.945910 7.898190 8.974334 42 H 10.894758 4.586016 3.833287 4.531004 6.147095 43 H 10.696686 5.132052 2.763789 4.513735 7.250741 36 37 38 39 40 36 H 0.000000 37 H 5.541785 0.000000 38 H 6.614000 2.217525 0.000000 39 H 8.329987 4.665464 2.451830 0.000000 40 H 6.544014 6.334307 4.961005 4.305877 0.000000 41 H 4.112154 4.802413 4.302584 4.959761 2.479378 42 H 2.678940 7.081661 8.486264 10.395706 8.888332 43 H 3.316437 6.049707 7.677383 9.786806 9.042439 41 42 43 41 H 0.000000 42 H 6.525237 0.000000 43 H 6.673780 1.782281 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149780 0.0583448 0.0552109 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4231981442 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-76523.chk" B after Tr= -0.000069 0.000040 -0.000022 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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3215. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 3276 342. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3215. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2596 1226. Error on total polarization charges = 0.00859 SCF Done: E(RAPF) = -1753.54146661 A.U. after 5 cycles NFock= 5 Conv=0.77D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000419 0.000000034 0.000000081 2 9 -0.000001176 -0.000000430 0.000000546 3 9 -0.000000763 -0.000000001 -0.000000269 4 8 -0.000000251 -0.000000024 -0.000000052 5 1 -0.000000218 -0.000000098 0.000000127 6 7 -0.000000961 0.000000168 -0.000000601 7 7 -0.000001033 0.000000205 -0.000000636 8 7 -0.000000674 0.000000167 -0.000000547 9 7 0.000000382 0.000000016 0.000000035 10 7 0.000001806 0.000000031 0.000000457 11 6 -0.000001188 0.000000120 -0.000000623 12 6 -0.000000740 0.000000156 -0.000000602 13 6 -0.000000461 0.000000180 -0.000000476 14 6 -0.000000352 0.000000072 -0.000000188 15 6 -0.000000653 -0.000000141 0.000000047 16 6 -0.000000755 -0.000000202 0.000000243 17 6 -0.000001069 -0.000000345 0.000000340 18 6 -0.000001217 -0.000000300 0.000000319 19 6 -0.000001086 -0.000000163 0.000000138 20 6 -0.000000775 -0.000000070 -0.000000005 21 6 -0.000000130 0.000000054 -0.000000094 22 6 0.000000182 0.000000010 0.000000002 23 6 0.000000763 0.000000047 0.000000117 24 6 0.000000707 -0.000000002 0.000000177 25 6 0.000000929 0.000000029 0.000000186 26 6 0.000001252 0.000000043 0.000000269 27 6 0.000001468 0.000000048 0.000000333 28 6 0.000001384 0.000000038 0.000000354 29 6 0.000001075 0.000000005 0.000000281 30 6 0.000000849 0.000000019 0.000000213 31 6 0.000001626 0.000000002 0.000000340 32 1 -0.000001433 0.000000148 -0.000000698 33 1 -0.000000480 0.000000183 -0.000000503 34 1 -0.000000687 -0.000000219 0.000000245 35 1 -0.000001407 -0.000000409 0.000000469 36 1 -0.000000205 0.000000024 -0.000000121 37 1 0.000000968 0.000000039 0.000000199 38 1 0.000001330 0.000000050 0.000000280 39 1 0.000001734 0.000000046 0.000000376 40 1 0.000000996 0.000000004 0.000000257 41 1 0.000000596 0.000000009 0.000000156 42 1 -0.000000527 0.000000201 -0.000000576 43 1 -0.000000228 0.000000255 -0.000000596 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001806 RMS 0.000000603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000070 RMS 0.000000017 Search for a local minimum. Step number 44 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 44 DE= 1.46D-11 DEPred=-7.50D-12 R=-1.94D+00 Trust test=-1.94D+00 RLast= 1.57D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00054 0.00320 0.00469 0.00592 0.00901 Eigenvalues --- 0.01198 0.01506 0.01528 0.01704 0.01786 Eigenvalues --- 0.01813 0.01849 0.01904 0.02020 0.02063 Eigenvalues --- 0.02064 0.02108 0.02127 0.02132 0.02169 Eigenvalues --- 0.02169 0.02175 0.02201 0.02207 0.02231 Eigenvalues --- 0.02296 0.02364 0.02403 0.02474 0.02511 Eigenvalues --- 0.02545 0.03883 0.04715 0.04791 0.05496 Eigenvalues --- 0.05831 0.06251 0.06553 0.07230 0.07410 Eigenvalues --- 0.07838 0.08354 0.09421 0.12129 0.12740 Eigenvalues --- 0.15268 0.15722 0.15843 0.15920 0.15951 Eigenvalues --- 0.15989 0.16003 0.16005 0.16024 0.16095 Eigenvalues --- 0.16244 0.16595 0.18799 0.20707 0.22040 Eigenvalues --- 0.22658 0.22960 0.23222 0.23552 0.23747 Eigenvalues --- 0.23912 0.24276 0.24415 0.24758 0.24944 Eigenvalues --- 0.25064 0.25167 0.25387 0.25816 0.26104 Eigenvalues --- 0.27298 0.28399 0.31984 0.33112 0.34239 Eigenvalues --- 0.34405 0.34687 0.34960 0.35195 0.35315 Eigenvalues --- 0.35356 0.35375 0.35447 0.35542 0.35738 Eigenvalues --- 0.35815 0.35930 0.36348 0.36674 0.39660 Eigenvalues --- 0.40199 0.40700 0.41172 0.41742 0.42385 Eigenvalues --- 0.42977 0.43593 0.44552 0.45424 0.45584 Eigenvalues --- 0.46337 0.46472 0.46691 0.46850 0.48709 Eigenvalues --- 0.49125 0.50810 0.51466 0.51868 0.52154 Eigenvalues --- 0.53446 0.54195 0.54379 0.55471 0.56765 Eigenvalues --- 0.59890 0.65983 1.26349 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-6.72616194D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43100 0.56900 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002810 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35171 -0.00000 -0.00000 -0.00000 -0.00000 3.35171 R2 3.19143 -0.00000 0.00000 -0.00000 -0.00000 3.19143 R3 2.54395 0.00000 -0.00000 -0.00000 -0.00000 2.54395 R4 2.58843 -0.00000 -0.00000 -0.00000 -0.00000 2.58843 R5 1.82716 -0.00000 -0.00000 -0.00000 -0.00000 1.82715 R6 2.66266 0.00000 -0.00000 0.00000 0.00000 2.66266 R7 2.56906 -0.00000 -0.00000 0.00000 -0.00000 2.56906 R8 2.49480 -0.00000 0.00000 -0.00000 -0.00000 2.49480 R9 2.55550 0.00000 -0.00000 0.00000 0.00000 2.55550 R10 2.49586 -0.00000 0.00000 -0.00000 0.00000 2.49586 R11 2.54658 0.00000 -0.00000 -0.00000 -0.00000 2.54658 R12 2.72388 0.00000 0.00000 0.00000 0.00000 2.72388 R13 2.53409 -0.00000 -0.00000 -0.00000 -0.00000 2.53409 R14 2.53330 0.00000 0.00000 0.00000 0.00000 2.53330 R15 2.19714 0.00000 0.00000 0.00000 0.00000 2.19714 R16 2.04410 -0.00000 -0.00000 -0.00000 -0.00000 2.04410 R17 2.04139 -0.00000 -0.00000 0.00000 -0.00000 2.04139 R18 2.92773 -0.00000 -0.00000 -0.00000 -0.00000 2.92773 R19 2.05594 -0.00000 -0.00000 0.00000 -0.00000 2.05594 R20 2.06522 0.00000 0.00000 0.00000 0.00000 2.06522 R21 2.96134 -0.00000 0.00000 -0.00000 -0.00000 2.96134 R22 2.79193 0.00000 -0.00000 -0.00000 -0.00000 2.79193 R23 2.64311 -0.00000 0.00000 0.00000 0.00000 2.64311 R24 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R25 2.62214 0.00000 -0.00000 0.00000 -0.00000 2.62214 R26 2.04746 0.00000 0.00000 0.00000 0.00000 2.04746 R27 2.64087 0.00000 0.00000 0.00000 0.00000 2.64087 R28 2.60852 0.00000 -0.00000 0.00000 -0.00000 2.60852 R29 2.05886 0.00000 -0.00000 0.00000 0.00000 2.05886 R30 2.58381 0.00000 0.00000 -0.00000 0.00000 2.58381 R31 2.61470 -0.00000 0.00000 0.00000 0.00000 2.61470 R32 2.05049 -0.00000 -0.00000 0.00000 0.00000 2.05049 R33 2.64925 -0.00000 0.00000 -0.00000 0.00000 2.64925 R34 2.04380 -0.00000 0.00000 -0.00000 0.00000 2.04380 R35 2.78098 0.00000 0.00000 -0.00000 0.00000 2.78098 R36 2.64897 0.00000 0.00000 -0.00000 0.00000 2.64897 R37 2.65011 0.00000 0.00000 -0.00000 0.00000 2.65011 R38 2.61927 -0.00000 -0.00000 0.00000 -0.00000 2.61927 R39 2.04967 -0.00000 -0.00000 -0.00000 -0.00000 2.04967 R40 2.64884 -0.00000 -0.00000 -0.00000 -0.00000 2.64884 R41 2.04929 -0.00000 -0.00000 -0.00000 -0.00000 2.04929 R42 2.64986 -0.00000 -0.00000 -0.00000 -0.00000 2.64986 R43 2.70227 -0.00000 -0.00000 -0.00000 -0.00000 2.70227 R44 2.61788 -0.00000 -0.00000 0.00000 -0.00000 2.61788 R45 2.04958 -0.00000 -0.00000 -0.00000 -0.00000 2.04958 R46 2.04873 -0.00000 -0.00000 0.00000 -0.00000 2.04873 A1 1.55408 -0.00000 0.00000 -0.00000 0.00000 1.55408 A2 1.90395 0.00000 0.00000 -0.00000 0.00000 1.90395 A3 1.78736 -0.00000 -0.00000 -0.00000 -0.00000 1.78736 A4 1.78522 -0.00000 -0.00000 -0.00000 -0.00000 1.78522 A5 1.91534 0.00000 0.00000 -0.00000 0.00000 1.91534 A6 2.11169 -0.00000 -0.00000 0.00000 -0.00000 2.11169 A7 2.25562 0.00000 0.00000 -0.00000 0.00000 2.25562 A8 1.95879 0.00000 0.00000 0.00000 0.00000 1.95879 A9 2.01111 0.00000 0.00000 0.00000 0.00000 2.01111 A10 2.15108 -0.00000 -0.00000 -0.00000 -0.00000 2.15108 A11 2.12097 -0.00000 -0.00000 0.00000 -0.00000 2.12097 A12 1.92573 0.00000 -0.00000 0.00000 0.00000 1.92573 A13 2.21571 0.00000 -0.00000 0.00000 0.00000 2.21571 A14 2.14175 -0.00000 0.00000 -0.00000 -0.00000 2.14175 A15 1.96064 -0.00000 -0.00000 -0.00000 -0.00000 1.96064 A16 1.87779 -0.00000 -0.00000 -0.00000 -0.00000 1.87779 A17 1.90825 0.00000 0.00000 -0.00000 0.00000 1.90825 A18 1.92050 0.00000 0.00000 0.00000 0.00000 1.92050 A19 1.88329 0.00000 -0.00000 0.00000 0.00000 1.88329 A20 1.91325 -0.00000 0.00000 -0.00000 -0.00000 1.91325 A21 1.83657 0.00000 0.00000 -0.00000 0.00000 1.83657 A22 1.95189 -0.00000 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0.00000 -3.13060 D41 1.99573 -0.00000 0.00000 0.00000 0.00000 1.99573 D42 -1.08846 -0.00000 0.00000 0.00000 0.00000 -1.08846 D43 -2.18300 0.00000 0.00000 0.00000 0.00000 -2.18300 D44 1.01599 -0.00000 0.00000 0.00000 0.00000 1.01599 D45 0.10693 -0.00000 -0.00000 -0.00000 -0.00000 0.10692 D46 -3.02585 -0.00000 -0.00000 -0.00000 -0.00000 -3.02585 D47 -1.94341 -0.00000 -0.00000 -0.00000 -0.00000 -1.94341 D48 1.20700 -0.00000 -0.00000 -0.00000 -0.00000 1.20700 D49 2.24017 -0.00000 -0.00000 -0.00000 -0.00000 2.24017 D50 -0.89260 -0.00000 -0.00000 -0.00000 -0.00000 -0.89261 D51 -3.10891 -0.00000 -0.00000 -0.00000 -0.00000 -3.10891 D52 -0.03118 -0.00000 -0.00000 0.00000 -0.00000 -0.03118 D53 -0.02270 -0.00000 -0.00000 -0.00000 -0.00000 -0.02270 D54 3.05504 -0.00000 -0.00000 0.00000 -0.00000 3.05504 D55 0.05869 -0.00000 0.00000 0.00000 0.00000 0.05869 D56 -3.12455 0.00000 0.00000 0.00000 0.00000 -3.12455 D57 -3.02642 -0.00000 0.00000 0.00000 0.00000 -3.02642 D58 0.07352 0.00000 0.00000 0.00000 0.00000 0.07352 D59 3.14095 0.00000 0.00000 -0.00000 -0.00000 3.14095 D60 -0.05873 -0.00000 -0.00000 -0.00000 -0.00000 -0.05873 D61 0.06076 -0.00000 0.00000 -0.00000 0.00000 0.06076 D62 -3.13892 -0.00000 -0.00000 -0.00000 -0.00000 -3.13892 D63 -3.11008 -0.00000 0.00000 0.00000 0.00000 -3.11008 D64 0.09293 0.00000 0.00000 0.00000 0.00000 0.09294 D65 0.09039 0.00000 0.00000 0.00000 0.00000 0.09039 D66 -2.98978 0.00000 0.00000 0.00000 0.00000 -2.98977 D67 -0.03950 -0.00000 -0.00000 -0.00000 -0.00000 -0.03950 D68 3.03772 -0.00000 -0.00000 -0.00000 -0.00000 3.03772 D69 3.05696 0.00000 -0.00000 -0.00000 -0.00000 3.05696 D70 -0.04207 -0.00000 -0.00000 -0.00000 -0.00000 -0.04207 D71 0.07943 -0.00000 0.00000 0.00000 0.00000 0.07943 D72 -3.11948 -0.00000 0.00000 0.00000 0.00000 -3.11948 D73 -3.07084 -0.00000 0.00000 0.00000 0.00000 -3.07084 D74 0.01343 -0.00000 0.00000 0.00000 0.00000 0.01344 D75 0.00548 0.00000 -0.00000 0.00000 -0.00000 0.00547 D76 3.13649 0.00000 0.00000 -0.00000 0.00000 3.13649 D77 -3.12772 0.00000 -0.00000 0.00000 -0.00000 -3.12772 D78 0.00330 -0.00000 -0.00000 0.00000 -0.00000 0.00329 D79 -3.07988 -0.00000 -0.00004 0.00000 -0.00004 -3.07993 D80 0.06172 -0.00000 -0.00004 0.00000 -0.00004 0.06168 D81 0.07285 -0.00000 -0.00005 0.00000 -0.00005 0.07280 D82 -3.06874 -0.00000 -0.00004 0.00000 -0.00004 -3.06878 D83 -3.13895 0.00000 -0.00000 -0.00000 -0.00000 -3.13895 D84 0.00805 -0.00000 -0.00000 -0.00000 -0.00000 0.00805 D85 0.00263 0.00000 -0.00000 -0.00000 -0.00000 0.00263 D86 -3.13355 -0.00000 -0.00000 0.00000 -0.00000 -3.13355 D87 3.13923 0.00000 0.00000 -0.00000 0.00000 3.13923 D88 -0.00122 -0.00000 0.00000 0.00000 0.00000 -0.00122 D89 -0.00236 0.00000 0.00000 -0.00000 0.00000 -0.00236 D90 3.14038 -0.00000 0.00000 0.00000 0.00000 3.14038 D91 -0.00097 -0.00000 0.00000 0.00000 0.00000 -0.00097 D92 -3.14075 -0.00000 -0.00000 0.00000 -0.00000 -3.14075 D93 3.13533 0.00000 0.00000 0.00000 0.00000 3.13533 D94 -0.00445 0.00000 0.00000 0.00000 0.00000 -0.00445 D95 -0.00100 0.00000 0.00000 -0.00000 0.00000 -0.00100 D96 3.14129 0.00000 -0.00000 -0.00000 -0.00000 3.14129 D97 3.13878 0.00000 0.00000 -0.00000 0.00000 3.13878 D98 -0.00211 0.00000 0.00000 -0.00000 0.00000 -0.00211 D99 0.00127 0.00000 -0.00000 -0.00000 -0.00000 0.00127 D100 -3.14101 0.00000 -0.00000 0.00000 -0.00000 -3.14101 D101 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D102 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D103 0.00042 -0.00000 -0.00000 0.00000 -0.00000 0.00042 D104 3.14086 -0.00000 -0.00000 -0.00000 -0.00000 3.14086 D105 -3.14047 -0.00000 -0.00000 0.00000 -0.00000 -3.14048 D106 -0.00004 0.00000 -0.00000 -0.00000 -0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000173 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-9.069062D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189134 5.348775 7.722803 2 9 0 -0.345435 7.423365 1.452412 3 9 0 2.948266 10.165692 4.809972 4 8 0 2.718544 5.927427 5.037920 5 1 0 1.770811 5.741463 4.992159 6 7 0 5.181581 6.079634 1.631561 7 7 0 4.919066 8.144136 2.521558 8 7 0 4.750292 7.192608 3.467524 9 7 0 1.878817 7.720682 8.749004 10 7 0 -0.095703 9.158464 15.950900 11 6 0 5.175231 7.425982 1.443125 12 6 0 4.906186 5.971968 2.918214 13 6 0 4.411841 7.545794 4.823395 14 6 0 2.910785 7.319998 5.133461 15 6 0 2.010852 8.103650 4.117718 16 6 0 1.194630 7.402365 3.224260 17 6 0 0.434503 8.112687 2.306103 18 6 0 0.408999 9.509897 2.294826 19 6 0 1.248548 10.186701 3.156517 20 6 0 2.045476 9.496289 4.026994 21 6 0 2.558670 7.840119 6.470724 22 6 0 2.200623 7.117794 7.595229 23 6 0 1.755487 5.497123 9.348258 24 6 0 1.636427 6.840596 9.730744 25 6 0 1.267196 7.315451 11.073829 26 6 0 1.078076 6.427460 12.141858 27 6 0 0.727413 6.897145 13.397881 28 6 0 0.560994 8.273578 13.604076 29 6 0 0.750022 9.170869 12.543214 30 6 0 1.100075 8.690663 11.291819 31 6 0 0.198894 8.761902 14.898396 32 1 0 5.370845 7.891885 0.486713 33 1 0 4.811335 5.058999 3.487818 34 1 0 1.176820 6.319826 3.183103 35 1 0 -0.311574 10.012467 1.650458 36 1 0 2.570867 8.917493 6.599152 37 1 0 1.598828 4.614576 9.953466 38 1 0 1.207591 5.359284 12.005232 39 1 0 0.583313 6.205098 14.220259 40 1 0 0.621206 10.235507 12.705353 41 1 0 1.247683 9.376698 10.465422 42 1 0 4.667945 8.593805 4.963853 43 1 0 4.993838 6.930084 5.513717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.074303 0.000000 3 F 5.680102 5.444449 0.000000 4 O 2.797089 4.947895 4.250603 0.000000 5 H 2.790271 4.453886 4.581854 0.966889 0.000000 6 N 6.825842 5.690836 5.637895 4.206305 4.800139 7 N 6.505346 5.420107 3.634223 4.011007 4.667785 8 N 5.297797 5.484556 3.726754 2.862661 3.647964 9 N 2.602946 7.633868 4.757917 4.206310 4.247688 10 N 9.350711 14.604077 11.593124 11.724023 11.629865 11 C 7.257128 5.520674 4.878631 4.604729 5.198395 12 C 5.554711 5.642221 4.999952 3.046459 3.766292 13 C 4.263084 5.831826 3.001016 2.352103 3.202987 14 C 3.333346 4.915666 2.864266 1.409021 1.952250 15 C 4.540678 3.621978 2.368539 2.466485 2.530255 16 C 5.044121 2.347698 3.636715 2.790541 2.493200 17 C 6.329185 1.346201 4.099170 4.177922 3.824045 18 C 7.067302 2.373278 3.633718 5.068793 4.830241 19 C 6.718720 3.616736 2.371370 4.882825 4.837611 20 C 5.557114 4.079454 1.369738 3.769850 3.886605 21 C 2.812660 5.812999 2.884123 2.395178 2.685374 22 C 1.773651 6.656574 4.195987 2.867934 2.975735 23 C 1.688834 8.394561 6.619237 4.437528 4.362973 24 C 2.561805 8.532185 6.082038 4.901781 4.866245 25 C 3.993390 9.756223 7.084192 6.361228 6.302204 26 C 4.682527 10.829703 8.439700 7.308016 7.215862 27 C 6.061401 12.005088 9.453452 8.648347 8.548710 28 C 6.767177 12.215048 9.306741 9.139938 9.057614 29 C 6.317896 11.280943 8.100925 8.409782 8.355912 30 C 5.009206 10.025441 6.899700 7.026107 6.988089 31 C 8.191437 13.523404 10.550165 10.564652 10.475090 32 H 8.303715 5.816179 5.452490 5.622035 6.154965 33 H 4.989489 6.027053 5.594410 2.745315 3.460286 34 H 4.751484 2.555454 4.536012 2.443612 1.989979 35 H 8.054622 2.596886 4.542308 6.110979 5.809024 36 H 3.760860 6.101325 2.213954 3.376352 3.648243 37 H 2.421439 9.161734 7.687093 5.209600 5.090581 38 H 4.393488 10.864360 8.826283 7.151867 7.046025 39 H 6.747510 12.859419 10.480115 9.431419 9.315736 40 H 7.152926 11.639210 8.231471 9.041455 9.000632 41 H 4.963109 9.358840 5.958071 6.596869 6.591298 42 H 4.928137 6.231703 2.334909 3.303820 4.065715 43 H 3.904736 6.726467 3.892144 2.531534 3.474585 6 7 8 9 10 6 N 0.000000 7 N 2.263444 0.000000 8 N 2.189859 1.352310 0.000000 9 N 8.016189 6.942875 6.034755 0.000000 10 N 15.568314 14.370943 13.534509 7.604818 0.000000 11 C 1.359486 1.320751 2.081640 8.020540 15.532539 12 C 1.320194 2.208125 1.347593 6.798608 14.318643 13 C 3.595822 2.431820 1.441415 4.675168 12.113629 14 C 4.354116 3.396238 2.485027 3.781224 11.376990 15 C 4.509007 3.317692 2.959271 4.648969 12.065422 16 C 4.492448 3.862051 3.570141 5.576041 12.911863 17 C 5.207980 4.489846 4.563056 6.614430 13.695082 18 C 5.914741 4.717777 5.058841 6.856972 13.669915 19 C 5.887465 4.248288 4.617741 6.144461 12.905832 20 C 5.219846 3.514566 3.596663 5.047567 12.119335 21 C 5.778968 4.610836 3.773816 2.380552 9.932646 22 C 6.747534 5.846832 4.852253 1.340981 8.902510 23 C 8.463147 7.976136 6.813704 2.306193 7.773493 24 C 8.873779 8.027908 7.003428 1.340566 6.860257 25 C 10.295926 9.336178 8.366776 2.437849 5.388878 26 C 11.288316 10.500017 9.450645 3.718207 4.831660 27 C 12.607705 11.722600 10.718341 4.859629 3.508417 28 C 13.019383 11.909314 11.021271 5.061035 2.592654 29 C 12.176150 10.902692 10.113547 4.215834 3.511086 30 C 10.807255 9.581277 8.762868 2.830762 4.832779 31 C 14.423268 13.260761 12.403336 6.459203 1.162675 32 H 2.151918 2.099601 3.123988 8.971567 16.450788 33 H 2.150458 3.234708 2.134578 6.585157 14.007606 34 H 4.301522 4.215467 3.689492 5.782253 13.141302 35 H 6.755908 5.622195 6.072547 7.774281 14.327545 36 H 6.288580 4.768532 4.187149 2.556004 9.727479 37 H 9.178051 8.872149 7.658030 3.343205 7.712819 38 H 11.132141 10.557960 9.423602 4.077961 5.630332 39 H 13.402803 12.626093 11.574118 5.823226 3.489778 40 H 12.676639 11.249672 10.566270 4.853723 3.493931 41 H 10.216814 8.837604 8.124599 2.467146 5.651794 42 H 4.205836 2.496011 2.051618 4.782149 11.988593 43 H 3.978649 3.229943 2.077292 4.560207 11.823869 11 12 13 14 15 11 C 0.000000 12 C 2.088643 0.000000 13 C 3.467470 2.520123 0.000000 14 C 4.330996 3.272022 1.549288 0.000000 15 C 4.198330 3.790229 2.563969 1.567075 0.000000 16 C 4.360984 3.989405 3.595588 2.568467 1.398672 17 C 4.867318 4.995329 4.741028 3.841130 2.401438 18 C 5.271154 5.755888 5.125828 4.371778 2.804710 19 C 5.096678 5.585614 4.445143 3.858669 2.417461 20 C 4.556085 4.672675 3.168338 2.590226 1.396021 21 C 5.682838 4.649854 2.496910 1.477425 2.430266 22 C 6.840442 5.523355 3.571516 2.570120 3.619531 23 C 8.826453 7.176200 5.632730 4.735198 5.849593 24 C 9.030528 7.606340 5.681751 4.794667 5.765550 25 C 10.394009 9.031127 7.000698 6.163553 7.040012 26 C 11.499852 9.996875 8.119394 7.298841 8.250243 27 C 12.766320 11.319960 9.355082 8.558420 9.445861 28 C 13.034505 11.762897 9.615563 8.842067 9.598018 29 C 12.076385 10.961172 8.697436 7.937195 8.585898 30 C 10.733270 9.591405 7.356564 6.563747 7.255469 31 C 14.408085 13.170691 10.987879 10.236572 10.951690 32 H 1.081690 3.132760 4.454916 5.288781 4.951625 33 H 3.148936 1.080258 2.850879 3.381175 4.184420 34 H 4.498710 3.754910 3.828697 2.794795 2.179711 35 H 6.069425 6.719960 6.201827 5.455666 3.889038 36 H 5.965897 5.261097 2.902423 2.194490 2.670856 37 H 9.649899 7.891508 6.543906 5.680932 6.811707 38 H 11.470462 9.829999 8.162525 7.346190 8.389854 39 H 13.632000 12.102801 10.235045 9.446165 10.378040 40 H 12.468775 11.503343 9.150340 8.430653 8.956752 41 H 10.031588 9.051916 6.722839 5.951952 6.518929 42 H 3.743885 3.333981 1.087955 2.176915 2.831315 43 H 4.104697 2.768086 1.092869 2.153076 3.496324 16 17 18 19 20 16 C 0.000000 17 C 1.387574 0.000000 18 C 2.433671 1.397488 0.000000 19 C 2.785681 2.384828 1.380369 0.000000 20 C 2.398508 2.733324 2.382992 1.367295 0.000000 21 C 3.548487 4.682995 4.984713 4.266946 2.996344 22 C 4.494260 5.664260 6.084928 5.479671 4.291108 23 C 6.438001 7.627459 8.225952 7.783751 6.662827 24 C 6.545617 7.628115 7.995288 7.386970 6.304981 25 C 7.850386 8.843189 9.089720 8.421892 7.417524 26 C 8.971487 9.999813 10.339880 9.741525 8.729524 27 C 10.196867 11.162029 11.410771 10.769322 9.813580 28 C 10.435568 11.299827 11.377642 10.643508 9.768275 29 C 9.495693 10.296492 10.259664 9.454656 8.620330 30 C 8.170322 9.028851 9.060608 8.273047 7.370244 31 C 11.795138 12.611219 12.627495 11.874491 11.051541 32 H 5.017426 5.265586 5.523327 5.421011 5.115249 33 H 4.317566 5.466087 6.372933 6.252722 5.256446 34 H 1.083467 2.129439 3.399285 3.867631 3.399505 35 H 3.399726 2.143750 1.089501 2.175443 3.386747 36 H 3.947092 4.862307 4.853023 3.900147 2.688314 37 H 7.295023 8.489676 9.167040 8.796010 7.691143 38 H 9.015532 10.111973 10.590435 10.079949 9.026025 39 H 11.077868 12.066821 12.376108 11.777185 10.810759 40 H 9.911944 10.615348 10.437941 9.569545 8.825468 41 H 7.505680 8.296595 8.214608 7.353652 6.488770 42 H 4.063204 5.021667 5.108968 4.182829 2.927375 43 H 4.460790 5.698673 6.167451 5.494465 4.181936 21 22 23 24 25 21 C 0.000000 22 C 1.383641 0.000000 23 C 3.796701 2.428545 0.000000 24 C 3.532324 2.226114 1.401924 0.000000 25 C 4.809549 3.607079 2.553887 1.471631 0.000000 26 C 6.029057 4.733763 3.021360 2.509165 1.401777 27 C 7.226909 5.990810 4.406409 3.778544 2.422305 28 C 7.420466 6.334861 5.219914 4.267633 2.796225 29 C 6.474353 5.549948 4.971430 3.758440 2.422630 30 C 5.108218 4.165322 3.795483 2.479390 1.402376 31 C 8.800221 7.748952 6.624636 5.697591 4.226204 32 H 6.612064 7.821797 9.865732 10.025128 11.369223 33 H 4.659061 5.284437 6.623814 7.226911 8.671797 34 H 3.876758 4.599107 6.246666 6.584379 7.953804 35 H 6.016008 7.073229 9.160633 8.896432 9.928058 36 H 1.085070 2.090016 4.463335 3.872151 4.928371 37 H 4.843028 3.491353 1.081531 2.237451 2.942774 38 H 6.213754 4.850422 2.716376 2.747996 2.167406 39 H 8.162759 6.880388 5.060792 4.654960 3.405965 40 H 6.954297 6.190966 5.916837 4.626488 3.406743 41 H 4.476313 3.774752 4.069032 2.668836 2.149251 42 H 2.699582 3.897489 6.106951 5.914989 7.108523 43 H 2.770211 3.488549 5.219578 5.391061 6.704567 26 27 28 29 30 26 C 0.000000 27 C 1.386059 0.000000 28 C 2.411142 1.401706 0.000000 29 C 2.791952 2.429154 1.402245 0.000000 30 C 2.417672 2.791251 2.410622 1.385324 0.000000 31 C 3.717672 2.451163 1.429980 2.453136 3.718144 32 H 12.506590 13.756787 13.976607 12.974861 11.645936 33 H 9.523776 10.875042 11.434054 10.742529 9.373626 34 H 8.959946 10.240945 10.620408 9.793992 8.448553 35 H 11.173758 12.197814 12.110908 10.976676 9.833400 36 H 6.257019 7.328223 7.315954 6.221861 4.922988 37 H 2.889082 4.222971 5.271845 5.309150 4.319078 38 H 1.084639 2.129567 3.386369 3.876464 3.408607 39 H 2.148019 1.084435 2.158423 3.411169 3.875673 40 H 3.876529 3.411091 2.158819 1.084591 2.148007 41 H 3.396646 3.875329 3.396993 2.146451 1.084142 42 H 8.312879 9.462519 9.571993 8.551598 7.265138 43 H 7.714796 8.964569 9.322499 8.511458 7.186619 31 32 33 34 35 31 C 0.000000 32 H 15.336316 0.000000 33 H 12.852524 4.164724 0.000000 34 H 12.007005 5.227976 3.859046 0.000000 35 H 13.316619 6.175844 7.359139 4.266135 0.000000 36 H 8.632955 6.801004 5.439492 4.512276 5.830695 37 H 6.603974 10.704591 7.233416 6.994554 10.085970 38 H 4.578829 12.506919 9.253295 8.874320 11.453441 39 H 2.672994 14.641584 11.592023 11.053698 13.164223 40 H 2.675687 13.317161 11.371735 10.310893 11.096419 41 H 4.596650 10.898613 8.945898 7.898206 8.974357 42 H 10.894761 4.586016 3.833287 4.531005 6.147097 43 H 10.696693 5.132052 2.763789 4.513736 7.250742 36 37 38 39 40 36 H 0.000000 37 H 5.541785 0.000000 38 H 6.614006 2.217522 0.000000 39 H 8.329990 4.665464 2.451830 0.000000 40 H 6.544007 6.334311 4.961005 4.305877 0.000000 41 H 4.112144 4.802417 4.302584 4.959761 2.479378 42 H 2.678939 7.081665 8.486294 10.395730 8.888312 43 H 3.316437 6.049714 7.677424 9.786839 9.042420 41 42 43 41 H 0.000000 42 H 6.525211 0.000000 43 H 6.673753 1.782281 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149779 0.0583448 0.0552110 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4233589392 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-76523.chk" B after Tr= 0.000040 -0.000023 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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2307. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 1704 177. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2307. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 1718 223. Error on total polarization charges = 0.00859 SCF Done: E(RAPF) = -1753.54146661 A.U. after 5 cycles NFock= 5 Conv=0.49D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000413 0.000000020 0.000000051 2 9 -0.000001163 -0.000000413 0.000000560 3 9 -0.000000724 0.000000025 -0.000000241 4 8 -0.000000232 0.000000004 -0.000000073 5 1 -0.000000224 -0.000000095 0.000000141 6 7 -0.000000988 0.000000143 -0.000000623 7 7 -0.000001015 0.000000147 -0.000000603 8 7 -0.000000707 0.000000170 -0.000000566 9 7 0.000000389 0.000000023 0.000000056 10 7 0.000001808 0.000000023 0.000000441 11 6 -0.000001175 0.000000180 -0.000000649 12 6 -0.000000708 0.000000187 -0.000000529 13 6 -0.000000442 0.000000169 -0.000000498 14 6 -0.000000357 0.000000019 -0.000000157 15 6 -0.000000670 -0.000000102 0.000000008 16 6 -0.000000795 -0.000000195 0.000000201 17 6 -0.000001048 -0.000000303 0.000000373 18 6 -0.000001204 -0.000000336 0.000000331 19 6 -0.000001100 -0.000000222 0.000000112 20 6 -0.000000830 -0.000000090 -0.000000030 21 6 -0.000000121 0.000000028 -0.000000091 22 6 0.000000195 0.000000029 0.000000018 23 6 0.000000747 0.000000024 0.000000153 24 6 0.000000696 0.000000037 0.000000127 25 6 0.000000937 0.000000023 0.000000202 26 6 0.000001266 0.000000036 0.000000282 27 6 0.000001494 0.000000038 0.000000333 28 6 0.000001390 0.000000023 0.000000318 29 6 0.000001053 0.000000015 0.000000261 30 6 0.000000830 0.000000025 0.000000200 31 6 0.000001612 0.000000033 0.000000410 32 1 -0.000001429 0.000000150 -0.000000714 33 1 -0.000000481 0.000000177 -0.000000505 34 1 -0.000000678 -0.000000211 0.000000254 35 1 -0.000001395 -0.000000412 0.000000471 36 1 -0.000000208 0.000000038 -0.000000127 37 1 0.000000974 0.000000023 0.000000213 38 1 0.000001349 0.000000046 0.000000273 39 1 0.000001743 0.000000047 0.000000386 40 1 0.000000981 0.000000005 0.000000257 41 1 0.000000583 0.000000007 0.000000144 42 1 -0.000000530 0.000000207 -0.000000574 43 1 -0.000000237 0.000000258 -0.000000597 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001808 RMS 0.000000603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000038 RMS 0.000000009 Search for a local minimum. Step number 45 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 45 DE= -1.68D-11 DEPred=-9.07D-12 R= 1.86D+00 Trust test= 1.86D+00 RLast= 8.92D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00059 0.00314 0.00469 0.00574 0.00891 Eigenvalues --- 0.01204 0.01505 0.01528 0.01701 0.01785 Eigenvalues --- 0.01813 0.01865 0.01902 0.02021 0.02063 Eigenvalues --- 0.02064 0.02094 0.02127 0.02132 0.02169 Eigenvalues --- 0.02169 0.02177 0.02200 0.02207 0.02242 Eigenvalues --- 0.02294 0.02364 0.02401 0.02474 0.02511 Eigenvalues --- 0.02549 0.03891 0.04711 0.04787 0.05496 Eigenvalues --- 0.05814 0.06278 0.06551 0.07210 0.07405 Eigenvalues --- 0.07831 0.08353 0.09407 0.12036 0.12726 Eigenvalues --- 0.15247 0.15722 0.15823 0.15922 0.15950 Eigenvalues --- 0.15988 0.16003 0.16005 0.16024 0.16090 Eigenvalues --- 0.16243 0.16607 0.18765 0.20764 0.22039 Eigenvalues --- 0.22657 0.22955 0.23204 0.23542 0.23742 Eigenvalues --- 0.23904 0.24259 0.24415 0.24738 0.24951 Eigenvalues --- 0.25062 0.25162 0.25386 0.25816 0.26081 Eigenvalues --- 0.27278 0.28413 0.31951 0.33118 0.34224 Eigenvalues --- 0.34398 0.34690 0.34961 0.35196 0.35317 Eigenvalues --- 0.35357 0.35376 0.35447 0.35542 0.35733 Eigenvalues --- 0.35813 0.35933 0.36328 0.36687 0.39671 Eigenvalues --- 0.40187 0.40831 0.41236 0.41757 0.42387 Eigenvalues --- 0.42910 0.43535 0.44543 0.45415 0.45559 Eigenvalues --- 0.46384 0.46460 0.46682 0.46843 0.48697 Eigenvalues --- 0.49157 0.50828 0.51491 0.51896 0.52177 Eigenvalues --- 0.53384 0.54190 0.54427 0.55473 0.56738 Eigenvalues --- 0.59883 0.65975 1.26345 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-2.07198575D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.63711 0.36289 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001023 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35171 0.00000 0.00000 -0.00000 0.00000 3.35171 R2 3.19143 0.00000 0.00000 -0.00000 -0.00000 3.19143 R3 2.54395 -0.00000 0.00000 -0.00000 0.00000 2.54395 R4 2.58843 0.00000 0.00000 -0.00000 0.00000 2.58843 R5 1.82715 0.00000 0.00000 -0.00000 0.00000 1.82715 R6 2.66266 -0.00000 -0.00000 0.00000 0.00000 2.66266 R7 2.56906 0.00000 0.00000 0.00000 0.00000 2.56906 R8 2.49480 0.00000 0.00000 -0.00000 -0.00000 2.49480 R9 2.55550 -0.00000 -0.00000 -0.00000 -0.00000 2.55550 R10 2.49586 -0.00000 -0.00000 -0.00000 -0.00000 2.49586 R11 2.54658 -0.00000 0.00000 -0.00000 -0.00000 2.54658 R12 2.72388 -0.00000 -0.00000 -0.00000 -0.00000 2.72388 R13 2.53409 -0.00000 0.00000 -0.00000 0.00000 2.53409 R14 2.53330 -0.00000 -0.00000 0.00000 -0.00000 2.53330 R15 2.19714 -0.00000 -0.00000 -0.00000 -0.00000 2.19714 R16 2.04410 0.00000 0.00000 0.00000 0.00000 2.04410 R17 2.04139 0.00000 0.00000 -0.00000 0.00000 2.04139 R18 2.92773 0.00000 0.00000 0.00000 0.00000 2.92773 R19 2.05594 0.00000 0.00000 0.00000 0.00000 2.05594 R20 2.06522 -0.00000 -0.00000 0.00000 -0.00000 2.06522 R21 2.96134 0.00000 0.00000 -0.00000 -0.00000 2.96134 R22 2.79193 0.00000 0.00000 0.00000 0.00000 2.79193 R23 2.64311 -0.00000 -0.00000 -0.00000 -0.00000 2.64311 R24 2.63810 0.00000 -0.00000 0.00000 -0.00000 2.63810 R25 2.62214 -0.00000 0.00000 -0.00000 -0.00000 2.62214 R26 2.04746 -0.00000 -0.00000 0.00000 -0.00000 2.04746 R27 2.64087 -0.00000 -0.00000 -0.00000 -0.00000 2.64087 R28 2.60852 -0.00000 0.00000 0.00000 0.00000 2.60852 R29 2.05886 -0.00000 -0.00000 -0.00000 -0.00000 2.05886 R30 2.58381 -0.00000 -0.00000 0.00000 0.00000 2.58381 R31 2.61470 0.00000 -0.00000 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1.78522 0.00000 0.00000 -0.00000 -0.00000 1.78522 A5 1.91534 0.00000 -0.00000 0.00000 0.00000 1.91534 A6 2.11169 -0.00000 0.00000 -0.00000 0.00000 2.11169 A7 2.25562 -0.00000 -0.00000 -0.00000 -0.00000 2.25562 A8 1.95879 -0.00000 -0.00000 0.00000 -0.00000 1.95879 A9 2.01111 -0.00000 -0.00000 0.00000 -0.00000 2.01111 A10 2.15108 -0.00000 0.00000 -0.00000 -0.00000 2.15108 A11 2.12097 0.00000 0.00000 -0.00000 0.00000 2.12097 A12 1.92573 0.00000 -0.00000 0.00000 -0.00000 1.92573 A13 2.21571 -0.00000 -0.00000 -0.00000 -0.00000 2.21571 A14 2.14175 0.00000 0.00000 -0.00000 0.00000 2.14175 A15 1.96064 -0.00000 0.00000 -0.00000 0.00000 1.96064 A16 1.87779 0.00000 0.00000 -0.00000 0.00000 1.87779 A17 1.90825 0.00000 -0.00000 0.00000 0.00000 1.90825 A18 1.92050 0.00000 -0.00000 0.00000 -0.00000 1.92050 A19 1.88329 -0.00000 -0.00000 0.00000 0.00000 1.88329 A20 1.91325 -0.00000 0.00000 -0.00000 0.00000 1.91325 A21 1.83657 -0.00000 -0.00000 -0.00000 -0.00000 1.83657 A22 1.95189 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000063 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.074256D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189128 5.348775 7.722802 2 9 0 -0.345432 7.423372 1.452407 3 9 0 2.948269 10.165692 4.809973 4 8 0 2.718539 5.927427 5.037919 5 1 0 1.770805 5.741466 4.992158 6 7 0 5.181580 6.079629 1.631563 7 7 0 4.919069 8.144132 2.521560 8 7 0 4.750291 7.192604 3.467526 9 7 0 1.878815 7.720682 8.749004 10 7 0 -0.095699 9.158462 15.950902 11 6 0 5.175233 7.425977 1.443128 12 6 0 4.906184 5.971964 2.918216 13 6 0 4.411839 7.545791 4.823397 14 6 0 2.910783 7.319998 5.133461 15 6 0 2.010852 8.103652 4.117716 16 6 0 1.194630 7.402369 3.224257 17 6 0 0.434507 8.112693 2.306099 18 6 0 0.409005 9.509903 2.294822 19 6 0 1.248553 10.186705 3.156515 20 6 0 2.045480 9.496291 4.026994 21 6 0 2.558667 7.840120 6.470723 22 6 0 2.200620 7.117795 7.595228 23 6 0 1.755483 5.497124 9.348257 24 6 0 1.636426 6.840597 9.730744 25 6 0 1.267196 7.315451 11.073830 26 6 0 1.078094 6.427461 12.141863 27 6 0 0.727432 6.897145 13.397886 28 6 0 0.560996 8.273577 13.604077 29 6 0 0.750006 9.170867 12.543211 30 6 0 1.100058 8.690662 11.291816 31 6 0 0.198897 8.761901 14.898398 32 1 0 5.370849 7.891880 0.486716 33 1 0 4.811329 5.058995 3.487820 34 1 0 1.176818 6.319830 3.183099 35 1 0 -0.311566 10.012474 1.650453 36 1 0 2.570865 8.917494 6.599151 37 1 0 1.598821 4.614576 9.953465 38 1 0 1.207624 5.359287 12.005239 39 1 0 0.583346 6.205099 14.220267 40 1 0 0.621177 10.235504 12.705347 41 1 0 1.247653 9.376696 10.465416 42 1 0 4.667945 8.593802 4.963855 43 1 0 4.993834 6.930079 5.513719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.074305 0.000000 3 F 5.680101 5.444449 0.000000 4 O 2.797089 4.947895 4.250603 0.000000 5 H 2.790272 4.453886 4.581854 0.966889 0.000000 6 N 6.825841 5.690835 5.637896 4.206305 4.800139 7 N 6.505345 5.420106 3.634225 4.011007 4.667785 8 N 5.297796 5.484556 3.726754 2.862661 3.647964 9 N 2.602946 7.633871 4.757916 4.206310 4.247688 10 N 9.350710 14.604084 11.593125 11.724023 11.629866 11 C 7.257127 5.520673 4.878632 4.604729 5.198396 12 C 5.554709 5.642220 4.999953 3.046459 3.766292 13 C 4.263082 5.831825 3.001017 2.352103 3.202987 14 C 3.333346 4.915666 2.864266 1.409021 1.952250 15 C 4.540679 3.621978 2.368539 2.466485 2.530256 16 C 5.044123 2.347698 3.636715 2.790541 2.493201 17 C 6.329187 1.346201 4.099170 4.177922 3.824046 18 C 7.067304 2.373278 3.633718 5.068793 4.830242 19 C 6.718721 3.616736 2.371370 4.882825 4.837611 20 C 5.557114 4.079454 1.369738 3.769850 3.886605 21 C 2.812660 5.813000 2.884123 2.395178 2.685374 22 C 1.773651 6.656576 4.195987 2.867934 2.975735 23 C 1.688834 8.394565 6.619237 4.437528 4.362974 24 C 2.561805 8.532189 6.082037 4.901781 4.866246 25 C 3.993390 9.756228 7.084192 6.361228 6.302205 26 C 4.682527 10.829715 8.439699 7.308016 7.215866 27 C 6.061401 12.005100 9.453452 8.648346 8.548713 28 C 6.767177 12.215054 9.306742 9.139938 9.057615 29 C 6.317896 11.280943 8.100927 8.409782 8.355910 30 C 5.009206 10.025440 6.899702 7.026106 6.988087 31 C 8.191436 13.523410 10.550166 10.564652 10.475090 32 H 8.303714 5.816177 5.452491 5.622035 6.154965 33 H 4.989487 6.027053 5.594411 2.745315 3.460286 34 H 4.751485 2.555454 4.536012 2.443612 1.989979 35 H 8.054624 2.596886 4.542308 6.110979 5.809025 36 H 3.760860 6.101325 2.213954 3.376352 3.648243 37 H 2.421439 9.161738 7.687093 5.209600 5.090582 38 H 4.393487 10.864378 8.826281 7.151866 7.046031 39 H 6.747509 12.859435 10.480114 9.431419 9.315740 40 H 7.152926 11.639204 8.231474 9.041455 9.000629 41 H 4.963109 9.358831 5.958074 6.596869 6.591293 42 H 4.928135 6.231702 2.334910 3.303820 4.065715 43 H 3.904734 6.726467 3.892144 2.531535 3.474585 6 7 8 9 10 6 N 0.000000 7 N 2.263444 0.000000 8 N 2.189859 1.352310 0.000000 9 N 8.016188 6.942875 6.034754 0.000000 10 N 15.568312 14.370942 13.534508 7.604818 0.000000 11 C 1.359486 1.320751 2.081640 8.020539 15.532538 12 C 1.320194 2.208125 1.347593 6.798607 14.318641 13 C 3.595822 2.431820 1.441415 4.675167 12.113628 14 C 4.354116 3.396238 2.485027 3.781224 11.376991 15 C 4.509007 3.317692 2.959271 4.648970 12.065424 16 C 4.492447 3.862051 3.570141 5.576043 12.911867 17 C 5.207979 4.489845 4.563055 6.614433 13.695087 18 C 5.914741 4.717776 5.058841 6.856975 13.669921 19 C 5.887465 4.248288 4.617741 6.144463 12.905837 20 C 5.219846 3.514567 3.596663 5.047568 12.119338 21 C 5.778968 4.610836 3.773816 2.380552 9.932647 22 C 6.747534 5.846832 4.852252 1.340981 8.902510 23 C 8.463145 7.976135 6.813702 2.306193 7.773493 24 C 8.873777 8.027907 7.003426 1.340566 6.860256 25 C 10.295924 9.336177 8.366774 2.437849 5.388878 26 C 11.288312 10.500012 9.450640 3.718207 4.831660 27 C 12.607700 11.722596 10.718337 4.859629 3.508417 28 C 13.019382 11.909313 11.021269 5.061035 2.592654 29 C 12.176152 10.902695 10.113549 4.215834 3.511086 30 C 10.807257 9.581280 8.762871 2.830763 4.832779 31 C 14.423266 13.260761 12.403335 6.459203 1.162675 32 H 2.151918 2.099601 3.123988 8.971567 16.450788 33 H 2.150458 3.234708 2.134578 6.585155 14.007604 34 H 4.301521 4.215466 3.689491 5.782255 13.141306 35 H 6.755907 5.622194 6.072546 7.774284 14.327553 36 H 6.288580 4.768532 4.187150 2.556004 9.727480 37 H 9.178049 8.872148 7.658028 3.343204 7.712817 38 H 11.132132 10.557952 9.423592 4.077960 5.630332 39 H 13.402797 12.626087 11.574111 5.823225 3.489778 40 H 12.676643 11.249677 10.566275 4.853724 3.493931 41 H 10.216819 8.837610 8.124605 2.467148 5.651794 42 H 4.205836 2.496011 2.051618 4.782148 11.988592 43 H 3.978649 3.229943 2.077292 4.560205 11.823867 11 12 13 14 15 11 C 0.000000 12 C 2.088643 0.000000 13 C 3.467470 2.520123 0.000000 14 C 4.330996 3.272022 1.549288 0.000000 15 C 4.198330 3.790229 2.563968 1.567075 0.000000 16 C 4.360983 3.989404 3.595588 2.568467 1.398672 17 C 4.867318 4.995328 4.741028 3.841130 2.401438 18 C 5.271153 5.755888 5.125828 4.371778 2.804710 19 C 5.096678 5.585614 4.445143 3.858669 2.417461 20 C 4.556086 4.672676 3.168338 2.590226 1.396021 21 C 5.682838 4.649854 2.496910 1.477425 2.430266 22 C 6.840441 5.523354 3.571515 2.570120 3.619532 23 C 8.826451 7.176198 5.632728 4.735198 5.849595 24 C 9.030527 7.606338 5.681749 4.794667 5.765551 25 C 10.394008 9.031125 7.000696 6.163553 7.040014 26 C 11.499848 9.996869 8.119388 7.298840 8.250247 27 C 12.766316 11.319955 9.355076 8.558420 9.445865 28 C 13.034504 11.762895 9.615561 8.842067 9.598021 29 C 12.076387 10.961173 8.697438 7.937196 8.585898 30 C 10.733273 9.591407 7.356567 6.563748 7.255469 31 C 14.408085 13.170689 10.987877 10.236572 10.951692 32 H 1.081690 3.132760 4.454916 5.288781 4.951625 33 H 3.148936 1.080258 2.850879 3.381175 4.184420 34 H 4.498709 3.754909 3.828696 2.794795 2.179711 35 H 6.069424 6.719960 6.201827 5.455666 3.889038 36 H 5.965898 5.261097 2.902423 2.194490 2.670856 37 H 9.649898 7.891506 6.543904 5.680932 6.811709 38 H 11.470455 9.829990 8.162515 7.346188 8.389859 39 H 13.631994 12.102794 10.235037 9.446164 10.378044 40 H 12.468779 11.503347 9.150345 8.430655 8.956751 41 H 10.031594 9.051921 6.722847 5.951954 6.518927 42 H 3.743885 3.333981 1.087955 2.176915 2.831314 43 H 4.104697 2.768086 1.092869 2.153076 3.496324 16 17 18 19 20 16 C 0.000000 17 C 1.387574 0.000000 18 C 2.433671 1.397488 0.000000 19 C 2.785681 2.384828 1.380369 0.000000 20 C 2.398508 2.733324 2.382992 1.367295 0.000000 21 C 3.548488 4.682996 4.984714 4.266947 2.996345 22 C 4.494261 5.664262 6.084929 5.479673 4.291108 23 C 6.438004 7.627462 8.225955 7.783753 6.662829 24 C 6.545620 7.628119 7.995292 7.386973 6.304983 25 C 7.850389 8.843194 9.089724 8.421895 7.417526 26 C 8.971494 9.999823 10.339890 9.741531 8.729527 27 C 10.196874 11.162038 11.410781 10.769328 9.813584 28 C 10.435572 11.299832 11.377647 10.643512 9.768278 29 C 9.495693 10.296492 10.259664 9.454657 8.620332 30 C 8.170321 9.028850 9.060608 8.273047 7.370245 31 C 11.795142 12.611224 12.627500 11.874496 11.051544 32 H 5.017425 5.265585 5.523327 5.421012 5.115250 33 H 4.317566 5.466087 6.372933 6.252722 5.256446 34 H 1.083467 2.129439 3.399285 3.867631 3.399505 35 H 3.399726 2.143750 1.089501 2.175443 3.386747 36 H 3.947092 4.862308 4.853024 3.900147 2.688314 37 H 7.295025 8.489679 9.167043 8.796012 7.691144 38 H 9.015542 10.111987 10.590449 10.079958 9.026029 39 H 11.077877 12.066834 12.376120 11.777193 10.810763 40 H 9.911941 10.615345 10.437938 9.569544 8.825468 41 H 7.505675 8.296588 8.214601 7.353648 6.488768 42 H 4.063204 5.021666 5.108967 4.182829 2.927374 43 H 4.460790 5.698673 6.167450 5.494465 4.181936 21 22 23 24 25 21 C 0.000000 22 C 1.383641 0.000000 23 C 3.796701 2.428545 0.000000 24 C 3.532324 2.226114 1.401924 0.000000 25 C 4.809549 3.607079 2.553887 1.471630 0.000000 26 C 6.029056 4.733763 3.021360 2.509165 1.401777 27 C 7.226908 5.990810 4.406409 3.778544 2.422305 28 C 7.420466 6.334861 5.219913 4.267633 2.796225 29 C 6.474354 5.549948 4.971429 3.758440 2.422630 30 C 5.108219 4.165322 3.795483 2.479390 1.402376 31 C 8.800221 7.748953 6.624635 5.697591 4.226204 32 H 6.612064 7.821797 9.865731 10.025127 11.369222 33 H 4.659061 5.284435 6.623811 7.226909 8.671794 34 H 3.876759 4.599108 6.246669 6.584382 7.953808 35 H 6.016009 7.073231 9.160637 8.896436 9.928064 36 H 1.085070 2.090016 4.463335 3.872151 4.928371 37 H 4.843028 3.491353 1.081531 2.237451 2.942774 38 H 6.213752 4.850421 2.716376 2.747995 2.167406 39 H 8.162758 6.880387 5.060792 4.654960 3.405965 40 H 6.954299 6.190967 5.916837 4.626488 3.406743 41 H 4.476315 3.774753 4.069031 2.668836 2.149251 42 H 2.699582 3.897488 6.106950 5.914987 7.108521 43 H 2.770211 3.488548 5.219575 5.391057 6.704564 26 27 28 29 30 26 C 0.000000 27 C 1.386059 0.000000 28 C 2.411142 1.401706 0.000000 29 C 2.791952 2.429154 1.402245 0.000000 30 C 2.417672 2.791251 2.410622 1.385324 0.000000 31 C 3.717672 2.451163 1.429980 2.453136 3.718144 32 H 12.506586 13.756784 13.976607 12.974863 11.645939 33 H 9.523770 10.875036 11.434051 10.742530 9.373627 34 H 8.959954 10.240952 10.620412 9.793992 8.448551 35 H 11.173770 12.197826 12.110915 10.976676 9.833399 36 H 6.257018 7.328222 7.315955 6.221863 4.922990 37 H 2.889082 4.222970 5.271844 5.309149 4.319077 38 H 1.084639 2.129567 3.386369 3.876464 3.408607 39 H 2.148019 1.084435 2.158423 3.411169 3.875673 40 H 3.876529 3.411091 2.158819 1.084591 2.148007 41 H 3.396646 3.875329 3.396993 2.146451 1.084142 42 H 8.312873 9.462513 9.571991 8.551602 7.265142 43 H 7.714786 8.964561 9.322496 8.511461 7.186623 31 32 33 34 35 31 C 0.000000 32 H 15.336316 0.000000 33 H 12.852522 4.164724 0.000000 34 H 12.007008 5.227975 3.859045 0.000000 35 H 13.316626 6.175844 7.359139 4.266135 0.000000 36 H 8.632956 6.801004 5.439492 4.512276 5.830695 37 H 6.603972 10.704590 7.233414 6.994557 10.085974 38 H 4.578829 12.506912 9.253285 8.874331 11.453457 39 H 2.672994 14.641579 11.592015 11.053707 13.164239 40 H 2.675687 13.317166 11.371738 10.310889 11.096415 41 H 4.596650 10.898618 8.945902 7.898201 8.974349 42 H 10.894760 4.586016 3.833287 4.531005 6.147096 43 H 10.696691 5.132052 2.763789 4.513735 7.250742 36 37 38 39 40 36 H 0.000000 37 H 5.541785 0.000000 38 H 6.614004 2.217523 0.000000 39 H 8.329989 4.665464 2.451830 0.000000 40 H 6.544010 6.334310 4.961005 4.305877 0.000000 41 H 4.112148 4.802415 4.302584 4.959761 2.479378 42 H 2.678939 7.081664 8.486283 10.395721 8.888319 43 H 3.316437 6.049712 7.677409 9.786827 9.042427 41 42 43 41 H 0.000000 42 H 6.525220 0.000000 43 H 6.673763 1.782281 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149780 0.0583448 0.0552109 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4233148088 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-76523.chk" B after Tr= -0.000014 0.000008 -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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1386. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 1704 177. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1386. Iteration 1 A^-1*A deviation from orthogonality is 3.41D-15 for 2844 2599. Error on total polarization charges = 0.00859 SCF Done: E(RAPF) = -1753.54146661 A.U. after 2 cycles NFock= 2 Conv=0.84D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000434 0.000000015 -0.000000013 2 9 -0.000001155 -0.000000398 0.000000577 3 9 -0.000000767 -0.000000021 -0.000000290 4 8 -0.000000230 -0.000000004 -0.000000076 5 1 -0.000000221 -0.000000085 0.000000147 6 7 -0.000000989 0.000000115 -0.000000617 7 7 -0.000001020 0.000000147 -0.000000606 8 7 -0.000000698 0.000000159 -0.000000589 9 7 0.000000385 0.000000079 0.000000042 10 7 0.000001798 0.000000036 0.000000472 11 6 -0.000001180 0.000000220 -0.000000643 12 6 -0.000000712 0.000000185 -0.000000508 13 6 -0.000000435 0.000000168 -0.000000501 14 6 -0.000000330 -0.000000029 -0.000000188 15 6 -0.000000695 -0.000000008 -0.000000010 16 6 -0.000000827 -0.000000213 0.000000174 17 6 -0.000001036 -0.000000291 0.000000369 18 6 -0.000001144 -0.000000216 0.000000388 19 6 -0.000001082 -0.000000527 0.000000139 20 6 -0.000000846 0.000000081 -0.000000051 21 6 -0.000000111 0.000000061 -0.000000123 22 6 0.000000190 0.000000000 0.000000027 23 6 0.000000737 0.000000021 0.000000204 24 6 0.000000683 0.000000002 0.000000173 25 6 0.000000940 0.000000026 0.000000194 26 6 0.000001248 0.000000028 0.000000316 27 6 0.000001469 0.000000109 0.000000347 28 6 0.000001379 0.000000052 0.000000352 29 6 0.000001055 -0.000000029 0.000000331 30 6 0.000000832 0.000000056 0.000000232 31 6 0.000001653 -0.000000024 0.000000269 32 1 -0.000001430 0.000000147 -0.000000718 33 1 -0.000000478 0.000000183 -0.000000511 34 1 -0.000000674 -0.000000218 0.000000256 35 1 -0.000001399 -0.000000425 0.000000480 36 1 -0.000000208 0.000000059 -0.000000124 37 1 0.000000969 -0.000000005 0.000000232 38 1 0.000001330 0.000000029 0.000000259 39 1 0.000001723 0.000000043 0.000000366 40 1 0.000001008 -0.000000009 0.000000250 41 1 0.000000609 0.000000013 0.000000136 42 1 -0.000000533 0.000000214 -0.000000570 43 1 -0.000000239 0.000000257 -0.000000591 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001798 RMS 0.000000604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000188 RMS 0.000000032 Search for a local minimum. Step number 46 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 46 DE= -3.59D-11 DEPred=-2.07D-12 R= 1.73D+01 Trust test= 1.73D+01 RLast= 3.24D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00049 0.00324 0.00470 0.00608 0.00897 Eigenvalues --- 0.01196 0.01507 0.01530 0.01704 0.01786 Eigenvalues --- 0.01813 0.01841 0.01921 0.02021 0.02063 Eigenvalues --- 0.02064 0.02112 0.02127 0.02133 0.02169 Eigenvalues --- 0.02169 0.02176 0.02201 0.02208 0.02235 Eigenvalues --- 0.02300 0.02366 0.02408 0.02474 0.02513 Eigenvalues --- 0.02545 0.03890 0.04715 0.04792 0.05499 Eigenvalues --- 0.05837 0.06249 0.06558 0.07253 0.07411 Eigenvalues --- 0.07824 0.08355 0.09423 0.12034 0.12727 Eigenvalues --- 0.15316 0.15732 0.15852 0.15916 0.15951 Eigenvalues --- 0.15989 0.16003 0.16005 0.16025 0.16094 Eigenvalues --- 0.16238 0.16597 0.18851 0.20713 0.22041 Eigenvalues --- 0.22660 0.22955 0.23213 0.23553 0.23751 Eigenvalues --- 0.23912 0.24285 0.24424 0.24768 0.24944 Eigenvalues --- 0.25063 0.25168 0.25413 0.25817 0.26117 Eigenvalues --- 0.27305 0.28427 0.31948 0.33134 0.34220 Eigenvalues --- 0.34397 0.34685 0.34961 0.35196 0.35314 Eigenvalues --- 0.35359 0.35378 0.35447 0.35543 0.35735 Eigenvalues --- 0.35823 0.35933 0.36380 0.36683 0.39666 Eigenvalues --- 0.40225 0.40670 0.41169 0.41741 0.42387 Eigenvalues --- 0.42940 0.43604 0.44584 0.45433 0.45609 Eigenvalues --- 0.46326 0.46472 0.46727 0.46856 0.48693 Eigenvalues --- 0.49247 0.50803 0.51500 0.51850 0.52158 Eigenvalues --- 0.53395 0.54210 0.54351 0.55499 0.56766 Eigenvalues --- 0.59915 0.66061 1.26358 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-1.53517210D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.31032 0.68968 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000722 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35171 0.00000 -0.00000 0.00000 -0.00000 3.35171 R2 3.19143 0.00000 0.00000 0.00000 0.00000 3.19143 R3 2.54395 -0.00000 -0.00000 -0.00000 -0.00000 2.54395 R4 2.58843 -0.00000 -0.00000 -0.00000 -0.00000 2.58843 R5 1.82715 -0.00000 -0.00000 0.00000 -0.00000 1.82715 R6 2.66266 -0.00000 -0.00000 -0.00000 -0.00000 2.66266 R7 2.56906 0.00000 -0.00000 0.00000 0.00000 2.56906 R8 2.49480 0.00000 0.00000 0.00000 0.00000 2.49480 R9 2.55550 -0.00000 0.00000 -0.00000 -0.00000 2.55550 R10 2.49586 -0.00000 0.00000 -0.00000 -0.00000 2.49586 R11 2.54658 -0.00000 0.00000 -0.00000 -0.00000 2.54658 R12 2.72388 -0.00000 0.00000 -0.00000 -0.00000 2.72388 R13 2.53409 0.00000 -0.00000 -0.00000 -0.00000 2.53409 R14 2.53330 0.00000 0.00000 0.00000 0.00000 2.53330 R15 2.19714 0.00000 0.00000 0.00000 0.00000 2.19714 R16 2.04410 0.00000 -0.00000 0.00000 0.00000 2.04410 R17 2.04139 -0.00000 -0.00000 -0.00000 -0.00000 2.04139 R18 2.92773 0.00000 -0.00000 -0.00000 -0.00000 2.92773 R19 2.05594 0.00000 -0.00000 0.00000 0.00000 2.05594 R20 2.06522 0.00000 0.00000 -0.00000 0.00000 2.06522 R21 2.96134 0.00000 0.00000 0.00000 0.00000 2.96134 R22 2.79193 0.00000 -0.00000 0.00000 -0.00000 2.79193 R23 2.64311 0.00000 0.00000 0.00000 0.00000 2.64311 R24 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R25 2.62214 -0.00000 0.00000 -0.00000 -0.00000 2.62214 R26 2.04746 0.00000 0.00000 0.00000 0.00000 2.04746 R27 2.64087 -0.00000 0.00000 -0.00000 -0.00000 2.64087 R28 2.60852 -0.00000 -0.00000 -0.00000 -0.00000 2.60852 R29 2.05886 -0.00000 0.00000 -0.00000 -0.00000 2.05886 R30 2.58381 -0.00000 -0.00000 -0.00000 -0.00000 2.58381 R31 2.61470 0.00000 0.00000 0.00000 0.00000 2.61470 R32 2.05049 0.00000 0.00000 0.00000 0.00000 2.05049 R33 2.64925 0.00000 0.00000 -0.00000 0.00000 2.64925 R34 2.04380 0.00000 0.00000 0.00000 0.00000 2.04380 R35 2.78098 0.00000 0.00000 0.00000 0.00000 2.78098 R36 2.64897 0.00000 -0.00000 0.00000 0.00000 2.64897 R37 2.65011 0.00000 0.00000 0.00000 0.00000 2.65011 R38 2.61927 -0.00000 -0.00000 -0.00000 -0.00000 2.61927 R39 2.04967 0.00000 -0.00000 0.00000 -0.00000 2.04967 R40 2.64884 -0.00000 -0.00000 -0.00000 -0.00000 2.64884 R41 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 R42 2.64986 -0.00000 -0.00000 -0.00000 -0.00000 2.64986 R43 2.70227 -0.00000 -0.00000 -0.00000 -0.00000 2.70227 R44 2.61788 -0.00000 -0.00000 -0.00000 -0.00000 2.61788 R45 2.04958 -0.00000 -0.00000 -0.00000 -0.00000 2.04958 R46 2.04873 0.00000 -0.00000 0.00000 0.00000 2.04873 A1 1.55408 0.00000 0.00000 0.00000 0.00000 1.55408 A2 1.90395 -0.00000 0.00000 -0.00000 -0.00000 1.90395 A3 1.78736 -0.00000 0.00000 -0.00000 0.00000 1.78736 A4 1.78522 0.00000 0.00000 0.00000 0.00000 1.78522 A5 1.91534 0.00000 -0.00000 0.00000 0.00000 1.91534 A6 2.11169 -0.00000 -0.00000 -0.00000 -0.00000 2.11169 A7 2.25562 -0.00000 0.00000 -0.00000 -0.00000 2.25562 A8 1.95879 0.00000 0.00000 0.00000 0.00000 1.95879 A9 2.01111 -0.00000 0.00000 -0.00000 -0.00000 2.01111 A10 2.15108 0.00000 0.00000 -0.00000 -0.00000 2.15108 A11 2.12097 0.00000 -0.00000 0.00000 0.00000 2.12097 A12 1.92573 -0.00000 0.00000 -0.00000 -0.00000 1.92573 A13 2.21571 -0.00000 0.00000 -0.00000 -0.00000 2.21571 A14 2.14175 0.00000 -0.00000 0.00000 0.00000 2.14175 A15 1.96064 0.00000 -0.00000 0.00000 -0.00000 1.96064 A16 1.87779 -0.00000 -0.00000 0.00000 0.00000 1.87779 A17 1.90825 0.00000 -0.00000 0.00000 0.00000 1.90825 A18 1.92050 -0.00000 0.00000 -0.00000 0.00000 1.92050 A19 1.88329 0.00000 -0.00000 -0.00000 -0.00000 1.88329 A20 1.91325 0.00000 -0.00000 -0.00000 -0.00000 1.91325 A21 1.83657 0.00000 0.00000 0.00000 0.00000 1.83657 A22 1.95189 -0.00000 0.00000 -0.00000 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0.00000 -3.13060 D41 1.99573 0.00000 0.00000 0.00000 0.00000 1.99573 D42 -1.08846 0.00000 0.00000 0.00000 0.00000 -1.08846 D43 -2.18300 0.00000 0.00000 0.00000 0.00000 -2.18300 D44 1.01599 0.00000 0.00000 0.00000 0.00000 1.01599 D45 0.10692 -0.00000 -0.00000 -0.00000 -0.00000 0.10692 D46 -3.02585 -0.00000 -0.00000 0.00000 -0.00000 -3.02585 D47 -1.94341 -0.00000 -0.00000 -0.00000 -0.00000 -1.94341 D48 1.20700 -0.00000 -0.00000 -0.00000 -0.00000 1.20700 D49 2.24017 -0.00000 -0.00000 -0.00000 -0.00000 2.24017 D50 -0.89260 -0.00000 -0.00000 -0.00000 -0.00000 -0.89261 D51 -3.10891 -0.00000 -0.00000 -0.00000 -0.00000 -3.10891 D52 -0.03118 -0.00000 -0.00000 -0.00000 -0.00000 -0.03118 D53 -0.02270 -0.00000 0.00000 0.00000 0.00000 -0.02270 D54 3.05504 0.00000 -0.00000 -0.00000 -0.00000 3.05504 D55 0.05869 0.00000 0.00000 0.00000 0.00000 0.05869 D56 -3.12455 0.00000 0.00000 0.00000 0.00000 -3.12455 D57 -3.02642 0.00000 0.00000 0.00000 0.00000 -3.02642 D58 0.07352 0.00000 0.00000 -0.00000 0.00000 0.07352 D59 3.14095 0.00000 -0.00000 0.00000 0.00000 3.14095 D60 -0.05873 -0.00000 -0.00000 -0.00000 -0.00000 -0.05873 D61 0.06076 0.00000 0.00000 0.00000 0.00000 0.06076 D62 -3.13892 -0.00000 -0.00000 -0.00000 -0.00000 -3.13892 D63 -3.11008 -0.00000 0.00000 -0.00000 0.00000 -3.11008 D64 0.09293 0.00000 0.00000 0.00000 0.00000 0.09294 D65 0.09039 0.00000 0.00000 0.00000 0.00000 0.09039 D66 -2.98977 0.00000 0.00000 0.00000 0.00000 -2.98977 D67 -0.03950 -0.00000 -0.00000 -0.00000 -0.00000 -0.03950 D68 3.03772 -0.00000 -0.00000 -0.00000 -0.00000 3.03772 D69 3.05696 -0.00000 -0.00000 -0.00000 -0.00000 3.05696 D70 -0.04207 0.00000 -0.00000 0.00000 -0.00000 -0.04207 D71 0.07943 -0.00000 0.00000 0.00000 0.00000 0.07943 D72 -3.11948 0.00000 0.00000 0.00000 0.00000 -3.11948 D73 -3.07084 -0.00000 0.00000 0.00000 0.00000 -3.07084 D74 0.01343 -0.00000 0.00000 0.00000 0.00000 0.01344 D75 0.00548 0.00000 -0.00000 -0.00000 -0.00000 0.00548 D76 3.13649 0.00000 0.00000 -0.00000 0.00000 3.13649 D77 -3.12772 0.00000 -0.00000 -0.00000 -0.00000 -3.12772 D78 0.00329 -0.00000 -0.00000 -0.00000 -0.00000 0.00329 D79 -3.07991 -0.00000 -0.00001 0.00000 -0.00001 -3.07992 D80 0.06169 -0.00000 -0.00001 0.00000 -0.00001 0.06168 D81 0.07282 -0.00000 -0.00001 0.00000 -0.00001 0.07281 D82 -3.06877 -0.00000 -0.00001 0.00000 -0.00001 -3.06878 D83 -3.13895 0.00000 -0.00000 0.00000 -0.00000 -3.13895 D84 0.00805 -0.00000 -0.00000 -0.00000 -0.00000 0.00805 D85 0.00263 0.00000 -0.00000 -0.00000 -0.00000 0.00263 D86 -3.13355 -0.00000 -0.00000 -0.00000 -0.00000 -3.13355 D87 3.13923 0.00000 0.00000 -0.00000 0.00000 3.13923 D88 -0.00122 -0.00000 -0.00000 -0.00000 -0.00000 -0.00122 D89 -0.00236 0.00000 0.00000 0.00000 0.00000 -0.00236 D90 3.14038 -0.00000 0.00000 -0.00000 0.00000 3.14038 D91 -0.00097 -0.00000 0.00000 0.00000 0.00000 -0.00097 D92 -3.14075 -0.00000 -0.00000 -0.00000 -0.00000 -3.14075 D93 3.13533 0.00000 0.00000 0.00000 0.00000 3.13533 D94 -0.00445 0.00000 0.00000 0.00000 0.00000 -0.00445 D95 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D96 3.14129 0.00000 -0.00000 0.00000 -0.00000 3.14129 D97 3.13878 0.00000 0.00000 0.00000 0.00000 3.13878 D98 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D99 0.00127 0.00000 -0.00000 -0.00000 -0.00000 0.00127 D100 -3.14101 0.00000 -0.00000 0.00000 0.00000 -3.14101 D101 -3.14102 0.00000 0.00000 -0.00000 0.00000 -3.14102 D102 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D103 0.00042 -0.00000 -0.00000 0.00000 -0.00000 0.00042 D104 3.14086 0.00000 -0.00000 0.00000 -0.00000 3.14086 D105 -3.14048 -0.00000 -0.00000 -0.00000 -0.00000 -3.14048 D106 -0.00004 0.00000 -0.00000 -0.00000 -0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-3.752461D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189132 5.348775 7.722802 2 9 0 -0.345435 7.423367 1.452412 3 9 0 2.948268 10.165692 4.809972 4 8 0 2.718543 5.927427 5.037920 5 1 0 1.770810 5.741464 4.992159 6 7 0 5.181580 6.079633 1.631561 7 7 0 4.919067 8.144135 2.521558 8 7 0 4.750292 7.192607 3.467524 9 7 0 1.878816 7.720682 8.749004 10 7 0 -0.095702 9.158464 15.950900 11 6 0 5.175231 7.425981 1.443125 12 6 0 4.906186 5.971967 2.918214 13 6 0 4.411841 7.545793 4.823396 14 6 0 2.910785 7.319998 5.133461 15 6 0 2.010852 8.103650 4.117717 16 6 0 1.194630 7.402366 3.224260 17 6 0 0.434504 8.112689 2.306102 18 6 0 0.409001 9.509899 2.294825 19 6 0 1.248550 10.186702 3.156517 20 6 0 2.045478 9.496290 4.026994 21 6 0 2.558670 7.840119 6.470724 22 6 0 2.200623 7.117794 7.595229 23 6 0 1.755486 5.497123 9.348258 24 6 0 1.636427 6.840596 9.730744 25 6 0 1.267196 7.315451 11.073829 26 6 0 1.078082 6.427461 12.141860 27 6 0 0.727419 6.897145 13.397882 28 6 0 0.560994 8.273577 13.604076 29 6 0 0.750017 9.170869 12.543213 30 6 0 1.100070 8.690663 11.291818 31 6 0 0.198894 8.761902 14.898396 32 1 0 5.370845 7.891884 0.486714 33 1 0 4.811333 5.058998 3.487818 34 1 0 1.176819 6.319827 3.183102 35 1 0 -0.311572 10.012469 1.650458 36 1 0 2.570867 8.917493 6.599152 37 1 0 1.598826 4.614576 9.953465 38 1 0 1.207601 5.359285 12.005234 39 1 0 0.583322 6.205098 14.220261 40 1 0 0.621197 10.235506 12.705351 41 1 0 1.247674 9.376697 10.465420 42 1 0 4.667945 8.593804 4.963853 43 1 0 4.993838 6.930082 5.513717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.074303 0.000000 3 F 5.680102 5.444449 0.000000 4 O 2.797089 4.947895 4.250603 0.000000 5 H 2.790271 4.453886 4.581854 0.966889 0.000000 6 N 6.825842 5.690836 5.637895 4.206305 4.800139 7 N 6.505346 5.420107 3.634223 4.011007 4.667785 8 N 5.297797 5.484556 3.726754 2.862661 3.647964 9 N 2.602946 7.633868 4.757917 4.206311 4.247688 10 N 9.350711 14.604078 11.593125 11.724023 11.629865 11 C 7.257128 5.520674 4.878631 4.604729 5.198396 12 C 5.554711 5.642221 4.999952 3.046459 3.766292 13 C 4.263084 5.831826 3.001016 2.352103 3.202987 14 C 3.333346 4.915666 2.864266 1.409021 1.952250 15 C 4.540679 3.621978 2.368539 2.466485 2.530255 16 C 5.044121 2.347698 3.636715 2.790541 2.493201 17 C 6.329185 1.346201 4.099170 4.177922 3.824045 18 C 7.067302 2.373278 3.633718 5.068793 4.830242 19 C 6.718720 3.616736 2.371370 4.882825 4.837611 20 C 5.557114 4.079454 1.369738 3.769850 3.886606 21 C 2.812660 5.812999 2.884124 2.395178 2.685374 22 C 1.773651 6.656574 4.195987 2.867934 2.975734 23 C 1.688834 8.394562 6.619237 4.437528 4.362973 24 C 2.561805 8.532185 6.082038 4.901781 4.866245 25 C 3.993390 9.756224 7.084193 6.361228 6.302204 26 C 4.682527 10.829706 8.439700 7.308017 7.215863 27 C 6.061401 12.005090 9.453453 8.648347 8.548710 28 C 6.767177 12.215049 9.306742 9.139939 9.057614 29 C 6.317896 11.280942 8.100926 8.409782 8.355911 30 C 5.009206 10.025440 6.899701 7.026107 6.988088 31 C 8.191436 13.523404 10.550165 10.564652 10.475089 32 H 8.303715 5.816179 5.452490 5.622035 6.154965 33 H 4.989489 6.027053 5.594410 2.745315 3.460286 34 H 4.751484 2.555454 4.536012 2.443612 1.989979 35 H 8.054622 2.596886 4.542308 6.110979 5.809025 36 H 3.760860 6.101324 2.213955 3.376352 3.648243 37 H 2.421439 9.161734 7.687094 5.209600 5.090581 38 H 4.393488 10.864365 8.826283 7.151867 7.046026 39 H 6.747510 12.859423 10.480115 9.431419 9.315737 40 H 7.152926 11.639207 8.231472 9.041455 9.000631 41 H 4.963109 9.358836 5.958072 6.596869 6.591296 42 H 4.928136 6.231703 2.334909 3.303820 4.065715 43 H 3.904736 6.726467 3.892144 2.531534 3.474585 6 7 8 9 10 6 N 0.000000 7 N 2.263444 0.000000 8 N 2.189859 1.352310 0.000000 9 N 8.016189 6.942875 6.034755 0.000000 10 N 15.568314 14.370943 13.534509 7.604818 0.000000 11 C 1.359486 1.320751 2.081640 8.020540 15.532539 12 C 1.320194 2.208125 1.347593 6.798608 14.318643 13 C 3.595822 2.431820 1.441415 4.675168 12.113629 14 C 4.354115 3.396238 2.485027 3.781224 11.376991 15 C 4.509007 3.317692 2.959271 4.648969 12.065422 16 C 4.492448 3.862051 3.570141 5.576041 12.911863 17 C 5.207980 4.489846 4.563056 6.614430 13.695082 18 C 5.914741 4.717777 5.058841 6.856973 13.669916 19 C 5.887465 4.248288 4.617741 6.144461 12.905833 20 C 5.219846 3.514566 3.596663 5.047567 12.119336 21 C 5.778968 4.610836 3.773816 2.380552 9.932647 22 C 6.747534 5.846832 4.852253 1.340981 8.902510 23 C 8.463147 7.976136 6.813704 2.306193 7.773493 24 C 8.873779 8.027908 7.003427 1.340566 6.860257 25 C 10.295926 9.336178 8.366776 2.437849 5.388878 26 C 11.288315 10.500016 9.450644 3.718207 4.831660 27 C 12.607704 11.722599 10.718340 4.859629 3.508417 28 C 13.019383 11.909314 11.021271 5.061035 2.592654 29 C 12.176151 10.902693 10.113548 4.215834 3.511086 30 C 10.807256 9.581278 8.762869 2.830762 4.832779 31 C 14.423268 13.260761 12.403336 6.459203 1.162675 32 H 2.151918 2.099601 3.123988 8.971567 16.450788 33 H 2.150458 3.234708 2.134578 6.585157 14.007606 34 H 4.301522 4.215467 3.689492 5.782253 13.141302 35 H 6.755907 5.622195 6.072547 7.774281 14.327546 36 H 6.288580 4.768532 4.187149 2.556004 9.727479 37 H 9.178051 8.872149 7.658030 3.343205 7.712818 38 H 11.132139 10.557958 9.423599 4.077960 5.630332 39 H 13.402802 12.626092 11.574116 5.823226 3.489778 40 H 12.676640 11.249673 10.566272 4.853723 3.493931 41 H 10.216816 8.837606 8.124601 2.467147 5.651794 42 H 4.205836 2.496011 2.051618 4.782149 11.988593 43 H 3.978649 3.229943 2.077292 4.560207 11.823869 11 12 13 14 15 11 C 0.000000 12 C 2.088643 0.000000 13 C 3.467470 2.520123 0.000000 14 C 4.330996 3.272022 1.549288 0.000000 15 C 4.198330 3.790229 2.563969 1.567075 0.000000 16 C 4.360984 3.989405 3.595588 2.568467 1.398672 17 C 4.867318 4.995328 4.741028 3.841130 2.401438 18 C 5.271153 5.755888 5.125828 4.371778 2.804710 19 C 5.096677 5.585614 4.445143 3.858668 2.417460 20 C 4.556085 4.672675 3.168338 2.590226 1.396021 21 C 5.682838 4.649854 2.496910 1.477425 2.430266 22 C 6.840442 5.523355 3.571516 2.570120 3.619532 23 C 8.826453 7.176200 5.632730 4.735198 5.849594 24 C 9.030528 7.606339 5.681751 4.794667 5.765550 25 C 10.394009 9.031127 7.000698 6.163553 7.040013 26 C 11.499851 9.996874 8.119392 7.298841 8.250244 27 C 12.766319 11.319959 9.355080 8.558420 9.445862 28 C 13.034505 11.762897 9.615563 8.842067 9.598019 29 C 12.076386 10.961173 8.697437 7.937195 8.585898 30 C 10.733271 9.591406 7.356565 6.563747 7.255469 31 C 14.408085 13.170690 10.987879 10.236572 10.951690 32 H 1.081690 3.132760 4.454916 5.288781 4.951625 33 H 3.148936 1.080258 2.850879 3.381175 4.184420 34 H 4.498710 3.754910 3.828697 2.794795 2.179711 35 H 6.069425 6.719960 6.201827 5.455666 3.889038 36 H 5.965897 5.261097 2.902423 2.194490 2.670856 37 H 9.649899 7.891508 6.543906 5.680932 6.811708 38 H 11.470460 9.829997 8.162523 7.346190 8.389855 39 H 13.631998 12.102800 10.235043 9.446165 10.378041 40 H 12.468776 11.503344 9.150342 8.430653 8.956751 41 H 10.031590 9.051917 6.722842 5.951953 6.518928 42 H 3.743885 3.333981 1.087955 2.176915 2.831315 43 H 4.104697 2.768086 1.092869 2.153076 3.496324 16 17 18 19 20 16 C 0.000000 17 C 1.387574 0.000000 18 C 2.433671 1.397488 0.000000 19 C 2.785681 2.384828 1.380368 0.000000 20 C 2.398508 2.733324 2.382992 1.367295 0.000000 21 C 3.548487 4.682995 4.984713 4.266946 2.996344 22 C 4.494260 5.664261 6.084928 5.479671 4.291108 23 C 6.438002 7.627459 8.225953 7.783752 6.662828 24 C 6.545618 7.628116 7.995289 7.386971 6.304982 25 C 7.850386 8.843190 9.089720 8.421892 7.417524 26 C 8.971489 9.999816 10.339883 9.741526 8.729525 27 C 10.196869 11.162031 11.410773 10.769323 9.813581 28 C 10.435569 11.299828 11.377642 10.643508 9.768276 29 C 9.495692 10.296491 10.259663 9.454656 8.620331 30 C 8.170321 9.028850 9.060607 8.273047 7.370244 31 C 11.795138 12.611220 12.627495 11.874492 11.051542 32 H 5.017426 5.265586 5.523327 5.421011 5.115249 33 H 4.317566 5.466087 6.372933 6.252722 5.256446 34 H 1.083467 2.129439 3.399285 3.867631 3.399505 35 H 3.399725 2.143750 1.089501 2.175443 3.386747 36 H 3.947092 4.862307 4.853023 3.900147 2.688314 37 H 7.295023 8.489676 9.167041 8.796010 7.691144 38 H 9.015535 10.111977 10.590439 10.079952 9.026027 39 H 11.077870 12.066824 12.376111 11.777187 10.810760 40 H 9.911942 10.615346 10.437939 9.569544 8.825468 41 H 7.505678 8.296592 8.214605 7.353651 6.488769 42 H 4.063204 5.021667 5.108968 4.182829 2.927374 43 H 4.460790 5.698673 6.167451 5.494465 4.181936 21 22 23 24 25 21 C 0.000000 22 C 1.383641 0.000000 23 C 3.796701 2.428545 0.000000 24 C 3.532324 2.226114 1.401924 0.000000 25 C 4.809549 3.607079 2.553887 1.471631 0.000000 26 C 6.029057 4.733763 3.021360 2.509165 1.401777 27 C 7.226908 5.990810 4.406409 3.778544 2.422305 28 C 7.420466 6.334861 5.219914 4.267633 2.796225 29 C 6.474353 5.549948 4.971430 3.758440 2.422630 30 C 5.108218 4.165322 3.795483 2.479390 1.402376 31 C 8.800221 7.748952 6.624635 5.697591 4.226204 32 H 6.612064 7.821797 9.865732 10.025128 11.369223 33 H 4.659061 5.284437 6.623814 7.226911 8.671796 34 H 3.876758 4.599107 6.246666 6.584380 7.953805 35 H 6.016008 7.073229 9.160633 8.896432 9.928059 36 H 1.085070 2.090016 4.463335 3.872151 4.928371 37 H 4.843028 3.491353 1.081531 2.237451 2.942774 38 H 6.213754 4.850422 2.716376 2.747996 2.167406 39 H 8.162758 6.880388 5.060792 4.654960 3.405965 40 H 6.954297 6.190966 5.916837 4.626488 3.406743 41 H 4.476313 3.774752 4.069032 2.668836 2.149251 42 H 2.699582 3.897489 6.106951 5.914988 7.108522 43 H 2.770211 3.488549 5.219578 5.391060 6.704567 26 27 28 29 30 26 C 0.000000 27 C 1.386059 0.000000 28 C 2.411142 1.401706 0.000000 29 C 2.791952 2.429154 1.402245 0.000000 30 C 2.417672 2.791251 2.410622 1.385324 0.000000 31 C 3.717671 2.451163 1.429980 2.453136 3.718144 32 H 12.506589 13.756787 13.976607 12.974861 11.645937 33 H 9.523775 10.875041 11.434053 10.742530 9.373627 34 H 8.959948 10.240946 10.620409 9.793991 8.448552 35 H 11.173761 12.197817 12.110909 10.976674 9.833399 36 H 6.257019 7.328222 7.315954 6.221861 4.922988 37 H 2.889082 4.222971 5.271845 5.309150 4.319078 38 H 1.084639 2.129567 3.386369 3.876464 3.408607 39 H 2.148019 1.084435 2.158423 3.411169 3.875673 40 H 3.876529 3.411091 2.158819 1.084591 2.148007 41 H 3.396646 3.875329 3.396993 2.146451 1.084142 42 H 8.312878 9.462518 9.571993 8.551600 7.265140 43 H 7.714794 8.964567 9.322499 8.511460 7.186621 31 32 33 34 35 31 C 0.000000 32 H 15.336316 0.000000 33 H 12.852524 4.164724 0.000000 34 H 12.007005 5.227976 3.859046 0.000000 35 H 13.316620 6.175844 7.359139 4.266135 0.000000 36 H 8.632956 6.801004 5.439492 4.512276 5.830695 37 H 6.603973 10.704591 7.233416 6.994554 10.085971 38 H 4.578829 12.506917 9.253293 8.874323 11.453445 39 H 2.672994 14.641583 11.592021 11.053700 13.164227 40 H 2.675687 13.317162 11.371736 10.310891 11.096417 41 H 4.596650 10.898614 8.945900 7.898204 8.974353 42 H 10.894761 4.586016 3.833287 4.531005 6.147097 43 H 10.696693 5.132052 2.763789 4.513735 7.250742 36 37 38 39 40 36 H 0.000000 37 H 5.541785 0.000000 38 H 6.614005 2.217522 0.000000 39 H 8.329990 4.665464 2.451830 0.000000 40 H 6.544008 6.334311 4.961005 4.305877 0.000000 41 H 4.112146 4.802417 4.302584 4.959761 2.479378 42 H 2.678939 7.081665 8.486291 10.395727 8.888315 43 H 3.316438 6.049714 7.677420 9.786836 9.042423 41 42 43 41 H 0.000000 42 H 6.525214 0.000000 43 H 6.673757 1.782281 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149779 0.0583448 0.0552110 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4233449474 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-76523.chk" B after Tr= 0.000010 -0.000006 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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2302. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2909 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1447. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1774 1236. Error on total polarization charges = 0.00859 SCF Done: E(RAPF) = -1753.54146661 A.U. after 5 cycles NFock= 5 Conv=0.78D-09 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000404 0.000000033 0.000000091 2 9 -0.000001185 -0.000000436 0.000000534 3 9 -0.000000693 0.000000048 -0.000000213 4 8 -0.000000234 0.000000019 -0.000000069 5 1 -0.000000232 -0.000000110 0.000000136 6 7 -0.000000992 0.000000197 -0.000000626 7 7 -0.000001012 0.000000162 -0.000000622 8 7 -0.000000712 0.000000185 -0.000000527 9 7 0.000000388 0.000000018 0.000000062 10 7 0.000001808 0.000000022 0.000000435 11 6 -0.000001169 0.000000114 -0.000000656 12 6 -0.000000695 0.000000171 -0.000000577 13 6 -0.000000468 0.000000176 -0.000000477 14 6 -0.000000361 0.000000069 -0.000000165 15 6 -0.000000654 -0.000000148 0.000000033 16 6 -0.000000745 -0.000000209 0.000000256 17 6 -0.000001063 -0.000000309 0.000000357 18 6 -0.000001220 -0.000000317 0.000000315 19 6 -0.000001103 -0.000000125 0.000000106 20 6 -0.000000851 -0.000000167 -0.000000044 21 6 -0.000000123 0.000000017 -0.000000093 22 6 0.000000199 0.000000024 -0.000000001 23 6 0.000000755 0.000000023 0.000000130 24 6 0.000000694 0.000000026 0.000000131 25 6 0.000000932 0.000000035 0.000000210 26 6 0.000001266 0.000000038 0.000000246 27 6 0.000001489 0.000000002 0.000000328 28 6 0.000001388 0.000000014 0.000000328 29 6 0.000001070 0.000000040 0.000000228 30 6 0.000000850 -0.000000006 0.000000176 31 6 0.000001601 0.000000050 0.000000454 32 1 -0.000001433 0.000000148 -0.000000696 33 1 -0.000000481 0.000000172 -0.000000496 34 1 -0.000000683 -0.000000205 0.000000250 35 1 -0.000001398 -0.000000414 0.000000469 36 1 -0.000000205 0.000000025 -0.000000126 37 1 0.000000977 0.000000044 0.000000200 38 1 0.000001346 0.000000056 0.000000277 39 1 0.000001741 0.000000046 0.000000392 40 1 0.000000978 0.000000019 0.000000264 41 1 0.000000581 0.000000004 0.000000155 42 1 -0.000000527 0.000000200 -0.000000577 43 1 -0.000000230 0.000000255 -0.000000599 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001808 RMS 0.000000603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000059 RMS 0.000000012 Search for a local minimum. Step number 47 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 47 DE= 1.46D-11 DEPred=-3.75D-12 R=-3.88D+00 Trust test=-3.88D+00 RLast= 2.24D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00054 0.00317 0.00470 0.00563 0.00884 Eigenvalues --- 0.01205 0.01507 0.01528 0.01699 0.01786 Eigenvalues --- 0.01813 0.01871 0.01904 0.02022 0.02063 Eigenvalues --- 0.02064 0.02097 0.02127 0.02132 0.02169 Eigenvalues --- 0.02169 0.02178 0.02201 0.02207 0.02251 Eigenvalues --- 0.02295 0.02365 0.02402 0.02473 0.02511 Eigenvalues --- 0.02549 0.03900 0.04715 0.04785 0.05497 Eigenvalues --- 0.05821 0.06287 0.06552 0.07247 0.07406 Eigenvalues --- 0.07806 0.08353 0.09402 0.12005 0.12726 Eigenvalues --- 0.15227 0.15722 0.15827 0.15923 0.15951 Eigenvalues --- 0.15988 0.16003 0.16005 0.16025 0.16087 Eigenvalues --- 0.16243 0.16617 0.18768 0.20833 0.22039 Eigenvalues --- 0.22657 0.22957 0.23197 0.23552 0.23749 Eigenvalues --- 0.23900 0.24241 0.24423 0.24728 0.24954 Eigenvalues --- 0.25061 0.25160 0.25396 0.25814 0.26076 Eigenvalues --- 0.27270 0.28439 0.31937 0.33121 0.34228 Eigenvalues --- 0.34395 0.34690 0.34961 0.35197 0.35319 Eigenvalues --- 0.35355 0.35375 0.35447 0.35544 0.35729 Eigenvalues --- 0.35821 0.35931 0.36345 0.36692 0.39690 Eigenvalues --- 0.40193 0.40860 0.41336 0.41740 0.42394 Eigenvalues --- 0.42923 0.43562 0.44545 0.45410 0.45552 Eigenvalues --- 0.46384 0.46458 0.46690 0.46831 0.48653 Eigenvalues --- 0.49234 0.50834 0.51477 0.51848 0.52170 Eigenvalues --- 0.53374 0.54206 0.54438 0.55490 0.56740 Eigenvalues --- 0.59883 0.66021 1.26339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-1.12473670D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.85243 0.14757 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35171 -0.00000 0.00000 -0.00000 -0.00000 3.35171 R2 3.19143 -0.00000 -0.00000 -0.00000 -0.00000 3.19143 R3 2.54395 0.00000 0.00000 0.00000 0.00000 2.54395 R4 2.58843 0.00000 0.00000 0.00000 0.00000 2.58843 R5 1.82715 0.00000 0.00000 0.00000 0.00000 1.82716 R6 2.66266 -0.00000 0.00000 0.00000 0.00000 2.66266 R7 2.56906 -0.00000 -0.00000 -0.00000 -0.00000 2.56906 R8 2.49480 0.00000 -0.00000 0.00000 0.00000 2.49480 R9 2.55550 0.00000 0.00000 -0.00000 0.00000 2.55550 R10 2.49586 0.00000 0.00000 0.00000 0.00000 2.49586 R11 2.54658 0.00000 0.00000 0.00000 0.00000 2.54658 R12 2.72388 0.00000 0.00000 0.00000 0.00000 2.72388 R13 2.53409 -0.00000 0.00000 0.00000 0.00000 2.53409 R14 2.53330 -0.00000 -0.00000 -0.00000 -0.00000 2.53330 R15 2.19714 -0.00000 -0.00000 -0.00000 -0.00000 2.19714 R16 2.04410 -0.00000 -0.00000 -0.00000 -0.00000 2.04410 R17 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92773 -0.00000 0.00000 -0.00000 0.00000 2.92773 R19 2.05594 -0.00000 -0.00000 -0.00000 -0.00000 2.05594 R20 2.06522 0.00000 -0.00000 0.00000 0.00000 2.06522 R21 2.96134 -0.00000 -0.00000 -0.00000 -0.00000 2.96134 R22 2.79193 -0.00000 0.00000 0.00000 0.00000 2.79193 R23 2.64311 -0.00000 -0.00000 -0.00000 -0.00000 2.64311 R24 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R25 2.62214 0.00000 0.00000 0.00000 0.00000 2.62214 R26 2.04746 -0.00000 -0.00000 -0.00000 -0.00000 2.04746 R27 2.64087 0.00000 0.00000 0.00000 0.00000 2.64087 R28 2.60852 0.00000 0.00000 0.00000 0.00000 2.60852 R29 2.05886 -0.00000 0.00000 -0.00000 -0.00000 2.05886 R30 2.58381 0.00000 0.00000 0.00000 0.00000 2.58381 R31 2.61470 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.07352 D59 3.14095 -0.00000 -0.00000 -0.00000 -0.00000 3.14095 D60 -0.05873 -0.00000 0.00000 0.00000 0.00000 -0.05873 D61 0.06076 -0.00000 -0.00000 -0.00000 -0.00000 0.06076 D62 -3.13892 0.00000 0.00000 -0.00000 0.00000 -3.13892 D63 -3.11008 0.00000 -0.00000 0.00000 0.00000 -3.11008 D64 0.09294 0.00000 -0.00000 -0.00000 -0.00000 0.09294 D65 0.09039 -0.00000 -0.00000 -0.00000 -0.00000 0.09039 D66 -2.98977 -0.00000 -0.00000 -0.00000 -0.00000 -2.98977 D67 -0.03950 0.00000 0.00000 -0.00000 0.00000 -0.03950 D68 3.03772 0.00000 0.00000 0.00000 0.00000 3.03772 D69 3.05696 0.00000 0.00000 -0.00000 -0.00000 3.05696 D70 -0.04207 0.00000 0.00000 -0.00000 -0.00000 -0.04207 D71 0.07943 0.00000 -0.00000 -0.00000 -0.00000 0.07943 D72 -3.11948 -0.00000 -0.00000 -0.00000 -0.00000 -3.11948 D73 -3.07084 0.00000 -0.00000 -0.00000 -0.00000 -3.07084 D74 0.01344 0.00000 -0.00000 -0.00000 -0.00000 0.01344 D75 0.00548 -0.00000 0.00000 0.00000 0.00000 0.00548 D76 3.13649 0.00000 -0.00000 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-0.00445 D95 -0.00100 -0.00000 -0.00000 0.00000 -0.00000 -0.00100 D96 3.14129 -0.00000 0.00000 -0.00000 0.00000 3.14129 D97 3.13878 -0.00000 -0.00000 -0.00000 -0.00000 3.13878 D98 -0.00211 -0.00000 -0.00000 -0.00000 -0.00000 -0.00211 D99 0.00127 -0.00000 0.00000 0.00000 0.00000 0.00127 D100 -3.14101 -0.00000 -0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14102 -0.00000 -0.00000 0.00000 -0.00000 -3.14102 D102 -0.00012 -0.00000 -0.00000 -0.00000 -0.00000 -0.00012 D103 0.00042 0.00000 0.00000 -0.00000 0.00000 0.00042 D104 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D105 -3.14048 0.00000 0.00000 0.00000 0.00000 -3.14048 D106 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000007 0.000006 NO RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-1.418682D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189131 5.348775 7.722802 2 9 0 -0.345434 7.423368 1.452410 3 9 0 2.948267 10.165692 4.809972 4 8 0 2.718542 5.927427 5.037920 5 1 0 1.770809 5.741464 4.992159 6 7 0 5.181580 6.079632 1.631561 7 7 0 4.919067 8.144135 2.521559 8 7 0 4.750292 7.192607 3.467524 9 7 0 1.878816 7.720682 8.749004 10 7 0 -0.095701 9.158464 15.950901 11 6 0 5.175232 7.425980 1.443126 12 6 0 4.906185 5.971966 2.918215 13 6 0 4.411840 7.545792 4.823396 14 6 0 2.910784 7.319998 5.133461 15 6 0 2.010852 8.103651 4.117717 16 6 0 1.194630 7.402367 3.224259 17 6 0 0.434505 8.112689 2.306101 18 6 0 0.409001 9.509899 2.294825 19 6 0 1.248550 10.186702 3.156517 20 6 0 2.045478 9.496290 4.026994 21 6 0 2.558669 7.840119 6.470724 22 6 0 2.200622 7.117794 7.595228 23 6 0 1.755485 5.497123 9.348258 24 6 0 1.636427 6.840596 9.730744 25 6 0 1.267196 7.315451 11.073830 26 6 0 1.078084 6.427461 12.141860 27 6 0 0.727421 6.897145 13.397883 28 6 0 0.560995 8.273577 13.604077 29 6 0 0.750016 9.170868 12.543213 30 6 0 1.100068 8.690663 11.291818 31 6 0 0.198895 8.761902 14.898397 32 1 0 5.370847 7.891883 0.486715 33 1 0 4.811332 5.058998 3.487819 34 1 0 1.176819 6.319828 3.183101 35 1 0 -0.311571 10.012470 1.650456 36 1 0 2.570866 8.917493 6.599152 37 1 0 1.598825 4.614576 9.953465 38 1 0 1.207605 5.359285 12.005235 39 1 0 0.583326 6.205098 14.220262 40 1 0 0.621194 10.235506 12.705350 41 1 0 1.247671 9.376697 10.465420 42 1 0 4.667945 8.593804 4.963854 43 1 0 4.993837 6.930082 5.513718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.074304 0.000000 3 F 5.680102 5.444449 0.000000 4 O 2.797089 4.947895 4.250603 0.000000 5 H 2.790271 4.453886 4.581854 0.966889 0.000000 6 N 6.825842 5.690835 5.637896 4.206305 4.800139 7 N 6.505346 5.420106 3.634224 4.011007 4.667785 8 N 5.297797 5.484556 3.726754 2.862661 3.647964 9 N 2.602946 7.633869 4.757917 4.206311 4.247688 10 N 9.350711 14.604080 11.593124 11.724023 11.629865 11 C 7.257128 5.520674 4.878631 4.604729 5.198396 12 C 5.554711 5.642220 4.999952 3.046459 3.766292 13 C 4.263083 5.831826 3.001016 2.352103 3.202987 14 C 3.333346 4.915666 2.864266 1.409021 1.952250 15 C 4.540679 3.621978 2.368539 2.466485 2.530255 16 C 5.044122 2.347698 3.636715 2.790541 2.493201 17 C 6.329186 1.346201 4.099170 4.177922 3.824045 18 C 7.067302 2.373278 3.633718 5.068793 4.830242 19 C 6.718720 3.616736 2.371370 4.882825 4.837611 20 C 5.557114 4.079454 1.369738 3.769850 3.886605 21 C 2.812660 5.813000 2.884123 2.395178 2.685374 22 C 1.773651 6.656575 4.195987 2.867934 2.975735 23 C 1.688834 8.394563 6.619237 4.437528 4.362973 24 C 2.561805 8.532186 6.082038 4.901781 4.866245 25 C 3.993390 9.756225 7.084192 6.361228 6.302205 26 C 4.682527 10.829708 8.439700 7.308017 7.215864 27 C 6.061401 12.005092 9.453452 8.648347 8.548711 28 C 6.767177 12.215051 9.306741 9.139938 9.057614 29 C 6.317896 11.280943 8.100926 8.409782 8.355911 30 C 5.009206 10.025440 6.899701 7.026107 6.988088 31 C 8.191436 13.523406 10.550165 10.564652 10.475090 32 H 8.303715 5.816179 5.452490 5.622035 6.154965 33 H 4.989488 6.027053 5.594410 2.745315 3.460286 34 H 4.751484 2.555454 4.536012 2.443612 1.989979 35 H 8.054623 2.596886 4.542308 6.110979 5.809025 36 H 3.760860 6.101325 2.213954 3.376352 3.648243 37 H 2.421439 9.161735 7.687093 5.209600 5.090582 38 H 4.393488 10.864367 8.826282 7.151867 7.046027 39 H 6.747510 12.859425 10.480115 9.431419 9.315738 40 H 7.152926 11.639207 8.231472 9.041455 9.000631 41 H 4.963109 9.358836 5.958072 6.596869 6.591295 42 H 4.928136 6.231703 2.334910 3.303819 4.065715 43 H 3.904735 6.726467 3.892144 2.531534 3.474585 6 7 8 9 10 6 N 0.000000 7 N 2.263444 0.000000 8 N 2.189859 1.352310 0.000000 9 N 8.016189 6.942875 6.034755 0.000000 10 N 15.568313 14.370942 13.534509 7.604818 0.000000 11 C 1.359486 1.320751 2.081640 8.020540 15.532538 12 C 1.320194 2.208125 1.347593 6.798608 14.318643 13 C 3.595822 2.431820 1.441415 4.675168 12.113629 14 C 4.354116 3.396238 2.485027 3.781224 11.376991 15 C 4.509007 3.317692 2.959271 4.648969 12.065423 16 C 4.492448 3.862051 3.570141 5.576042 12.911864 17 C 5.207980 4.489845 4.563055 6.614431 13.695084 18 C 5.914741 4.717777 5.058841 6.856973 13.669917 19 C 5.887465 4.248288 4.617741 6.144461 12.905834 20 C 5.219846 3.514566 3.596663 5.047567 12.119336 21 C 5.778968 4.610836 3.773816 2.380552 9.932647 22 C 6.747534 5.846832 4.852253 1.340981 8.902510 23 C 8.463146 7.976136 6.813703 2.306193 7.773493 24 C 8.873779 8.027907 7.003427 1.340566 6.860257 25 C 10.295926 9.336178 8.366775 2.437849 5.388878 26 C 11.288315 10.500015 9.450643 3.718207 4.831660 27 C 12.607703 11.722598 10.718340 4.859629 3.508417 28 C 13.019383 11.909314 11.021270 5.061035 2.592654 29 C 12.176151 10.902694 10.113548 4.215834 3.511086 30 C 10.807256 9.581278 8.762869 2.830762 4.832779 31 C 14.423267 13.260761 12.403336 6.459203 1.162675 32 H 2.151918 2.099601 3.123988 8.971567 16.450788 33 H 2.150458 3.234708 2.134578 6.585156 14.007605 34 H 4.301521 4.215466 3.689492 5.782254 13.141303 35 H 6.755907 5.622195 6.072547 7.774282 14.327548 36 H 6.288580 4.768532 4.187149 2.556004 9.727479 37 H 9.178051 8.872149 7.658030 3.343205 7.712818 38 H 11.132138 10.557957 9.423598 4.077960 5.630332 39 H 13.402801 12.626091 11.574115 5.823225 3.489778 40 H 12.676640 11.249674 10.566272 4.853723 3.493931 41 H 10.216816 8.837606 8.124601 2.467147 5.651794 42 H 4.205836 2.496011 2.051618 4.782148 11.988593 43 H 3.978649 3.229943 2.077292 4.560206 11.823869 11 12 13 14 15 11 C 0.000000 12 C 2.088643 0.000000 13 C 3.467470 2.520123 0.000000 14 C 4.330996 3.272022 1.549288 0.000000 15 C 4.198330 3.790229 2.563969 1.567075 0.000000 16 C 4.360984 3.989405 3.595588 2.568467 1.398672 17 C 4.867318 4.995328 4.741028 3.841130 2.401438 18 C 5.271154 5.755888 5.125828 4.371778 2.804710 19 C 5.096678 5.585614 4.445143 3.858669 2.417460 20 C 4.556086 4.672675 3.168338 2.590226 1.396021 21 C 5.682838 4.649854 2.496910 1.477425 2.430266 22 C 6.840442 5.523355 3.571516 2.570120 3.619532 23 C 8.826452 7.176199 5.632730 4.735198 5.849594 24 C 9.030528 7.606339 5.681751 4.794667 5.765551 25 C 10.394008 9.031126 7.000698 6.163553 7.040013 26 C 11.499851 9.996873 8.119391 7.298841 8.250245 27 C 12.766319 11.319959 9.355080 8.558420 9.445863 28 C 13.034505 11.762896 9.615562 8.842067 9.598019 29 C 12.076386 10.961173 8.697437 7.937195 8.585898 30 C 10.733271 9.591406 7.356565 6.563747 7.255469 31 C 14.408085 13.170690 10.987878 10.236572 10.951691 32 H 1.081690 3.132760 4.454916 5.288781 4.951625 33 H 3.148936 1.080258 2.850879 3.381175 4.184420 34 H 4.498710 3.754909 3.828697 2.794795 2.179711 35 H 6.069425 6.719960 6.201827 5.455666 3.889038 36 H 5.965897 5.261097 2.902423 2.194490 2.670856 37 H 9.649899 7.891508 6.543906 5.680932 6.811708 38 H 11.470459 9.829995 8.162521 7.346189 8.389856 39 H 13.631997 12.102799 10.235042 9.446165 10.378042 40 H 12.468776 11.503345 9.150342 8.430654 8.956751 41 H 10.031591 9.051918 6.722843 5.951953 6.518928 42 H 3.743885 3.333981 1.087955 2.176915 2.831315 43 H 4.104697 2.768086 1.092869 2.153076 3.496324 16 17 18 19 20 16 C 0.000000 17 C 1.387574 0.000000 18 C 2.433671 1.397488 0.000000 19 C 2.785681 2.384828 1.380368 0.000000 20 C 2.398508 2.733324 2.382992 1.367295 0.000000 21 C 3.548487 4.682996 4.984714 4.266946 2.996344 22 C 4.494260 5.664261 6.084928 5.479672 4.291108 23 C 6.438002 7.627460 8.225953 7.783752 6.662828 24 C 6.545618 7.628116 7.995289 7.386971 6.304982 25 C 7.850387 8.843191 9.089721 8.421893 7.417525 26 C 8.971490 9.999817 10.339884 9.741527 8.729525 27 C 10.196870 11.162032 11.410775 10.769324 9.813581 28 C 10.435570 11.299829 11.377644 10.643509 9.768276 29 C 9.495693 10.296492 10.259664 9.454656 8.620331 30 C 8.170322 9.028850 9.060608 8.273047 7.370244 31 C 11.795139 12.611221 12.627497 11.874493 11.051542 32 H 5.017425 5.265586 5.523327 5.421012 5.115250 33 H 4.317566 5.466087 6.372933 6.252722 5.256446 34 H 1.083467 2.129439 3.399285 3.867631 3.399505 35 H 3.399726 2.143750 1.089501 2.175443 3.386747 36 H 3.947092 4.862307 4.853023 3.900147 2.688314 37 H 7.295024 8.489677 9.167042 8.796010 7.691144 38 H 9.015536 10.111979 10.590441 10.079953 9.026027 39 H 11.077871 12.066826 12.376113 11.777188 10.810760 40 H 9.911942 10.615347 10.437939 9.569544 8.825468 41 H 7.505678 8.296592 8.214605 7.353650 6.488769 42 H 4.063204 5.021667 5.108968 4.182829 2.927375 43 H 4.460790 5.698673 6.167451 5.494465 4.181936 21 22 23 24 25 21 C 0.000000 22 C 1.383641 0.000000 23 C 3.796701 2.428545 0.000000 24 C 3.532324 2.226114 1.401924 0.000000 25 C 4.809549 3.607079 2.553887 1.471631 0.000000 26 C 6.029057 4.733763 3.021360 2.509165 1.401777 27 C 7.226908 5.990810 4.406409 3.778544 2.422305 28 C 7.420466 6.334861 5.219914 4.267633 2.796225 29 C 6.474353 5.549948 4.971430 3.758440 2.422630 30 C 5.108218 4.165322 3.795483 2.479390 1.402376 31 C 8.800221 7.748953 6.624635 5.697591 4.226204 32 H 6.612064 7.821797 9.865732 10.025127 11.369223 33 H 4.659061 5.284436 6.623813 7.226911 8.671796 34 H 3.876758 4.599107 6.246667 6.584380 7.953806 35 H 6.016009 7.073229 9.160634 8.896433 9.928060 36 H 1.085070 2.090016 4.463335 3.872151 4.928371 37 H 4.843028 3.491353 1.081531 2.237451 2.942774 38 H 6.213753 4.850422 2.716376 2.747995 2.167406 39 H 8.162758 6.880387 5.060792 4.654960 3.405965 40 H 6.954298 6.190966 5.916837 4.626488 3.406743 41 H 4.476314 3.774752 4.069031 2.668836 2.149251 42 H 2.699582 3.897489 6.106951 5.914988 7.108522 43 H 2.770211 3.488549 5.219577 5.391059 6.704566 26 27 28 29 30 26 C 0.000000 27 C 1.386059 0.000000 28 C 2.411142 1.401706 0.000000 29 C 2.791952 2.429154 1.402245 0.000000 30 C 2.417672 2.791251 2.410622 1.385324 0.000000 31 C 3.717672 2.451163 1.429980 2.453136 3.718144 32 H 12.506589 13.756786 13.976607 12.974862 11.645937 33 H 9.523774 10.875040 11.434053 10.742529 9.373627 34 H 8.959949 10.240948 10.620410 9.793992 8.448552 35 H 11.173763 12.197818 12.110910 10.976675 9.833400 36 H 6.257018 7.328222 7.315954 6.221862 4.922989 37 H 2.889082 4.222971 5.271845 5.309150 4.319078 38 H 1.084639 2.129567 3.386369 3.876464 3.408607 39 H 2.148019 1.084435 2.158423 3.411169 3.875673 40 H 3.876529 3.411091 2.158819 1.084591 2.148007 41 H 3.396646 3.875329 3.396993 2.146451 1.084142 42 H 8.312877 9.462517 9.571992 8.551600 7.265140 43 H 7.714792 8.964566 9.322498 8.511460 7.186621 31 32 33 34 35 31 C 0.000000 32 H 15.336316 0.000000 33 H 12.852524 4.164724 0.000000 34 H 12.007006 5.227975 3.859045 0.000000 35 H 13.316622 6.175844 7.359139 4.266135 0.000000 36 H 8.632956 6.801004 5.439492 4.512276 5.830695 37 H 6.603973 10.704591 7.233416 6.994555 10.085972 38 H 4.578829 12.506916 9.253292 8.874324 11.453447 39 H 2.672994 14.641582 11.592020 11.053701 13.164229 40 H 2.675687 13.317163 11.371736 10.310891 11.096417 41 H 4.596650 10.898615 8.945900 7.898204 8.974353 42 H 10.894760 4.586016 3.833287 4.531005 6.147097 43 H 10.696692 5.132052 2.763789 4.513735 7.250742 36 37 38 39 40 36 H 0.000000 37 H 5.541785 0.000000 38 H 6.614005 2.217522 0.000000 39 H 8.329990 4.665464 2.451830 0.000000 40 H 6.544008 6.334311 4.961005 4.305877 0.000000 41 H 4.112146 4.802416 4.302584 4.959761 2.479378 42 H 2.678939 7.081665 8.486290 10.395726 8.888315 43 H 3.316437 6.049713 7.677418 9.786834 9.042423 41 42 43 41 H 0.000000 42 H 6.525214 0.000000 43 H 6.673757 1.782281 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149779 0.0583448 0.0552110 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4233309148 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-76523.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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 542. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 947 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 542. Iteration 1 A^-1*A deviation from orthogonality is 3.01D-15 for 2844 2599. Error on total polarization charges = 0.00859 SCF Done: E(RAPF) = -1753.54146661 A.U. after 1 cycles NFock= 1 Conv=0.51D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000415 0.000000031 0.000000072 2 9 -0.000001176 -0.000000421 0.000000566 3 9 -0.000000730 0.000000017 -0.000000262 4 8 -0.000000245 -0.000000011 -0.000000080 5 1 -0.000000208 -0.000000083 0.000000142 6 7 -0.000001000 0.000000129 -0.000000615 7 7 -0.000001020 0.000000152 -0.000000599 8 7 -0.000000694 0.000000161 -0.000000589 9 7 0.000000387 -0.000000028 0.000000054 10 7 0.000001796 0.000000024 0.000000431 11 6 -0.000001193 0.000000203 -0.000000650 12 6 -0.000000699 0.000000176 -0.000000504 13 6 -0.000000423 0.000000178 -0.000000501 14 6 -0.000000363 -0.000000019 -0.000000117 15 6 -0.000000624 -0.000000109 0.000000048 16 6 -0.000000823 -0.000000221 0.000000171 17 6 -0.000001069 -0.000000343 0.000000355 18 6 -0.000001245 -0.000000397 0.000000297 19 6 -0.000001073 -0.000000052 0.000000137 20 6 -0.000000780 -0.000000105 0.000000003 21 6 -0.000000134 0.000000030 -0.000000059 22 6 0.000000204 0.000000043 0.000000022 23 6 0.000000754 0.000000047 0.000000134 24 6 0.000000694 0.000000060 0.000000103 25 6 0.000000942 0.000000014 0.000000194 26 6 0.000001232 0.000000039 0.000000256 27 6 0.000001452 0.000000023 0.000000319 28 6 0.000001394 0.000000021 0.000000297 29 6 0.000001095 0.000000023 0.000000260 30 6 0.000000874 0.000000017 0.000000216 31 6 0.000001612 0.000000040 0.000000440 32 1 -0.000001434 0.000000152 -0.000000721 33 1 -0.000000476 0.000000183 -0.000000511 34 1 -0.000000678 -0.000000215 0.000000257 35 1 -0.000001411 -0.000000398 0.000000464 36 1 -0.000000206 0.000000026 -0.000000134 37 1 0.000000977 0.000000038 0.000000202 38 1 0.000001323 0.000000051 0.000000271 39 1 0.000001715 0.000000046 0.000000382 40 1 0.000001004 0.000000005 0.000000266 41 1 0.000000608 0.000000007 0.000000156 42 1 -0.000000532 0.000000207 -0.000000575 43 1 -0.000000240 0.000000261 -0.000000600 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001796 RMS 0.000000603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000184 RMS 0.000000041 Search for a local minimum. Step number 48 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 48 Trust test= 0.00D+00 RLast= 3.44D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00038 0.00338 0.00471 0.00628 0.00894 Eigenvalues --- 0.01197 0.01509 0.01537 0.01703 0.01785 Eigenvalues --- 0.01801 0.01826 0.01949 0.02024 0.02062 Eigenvalues --- 0.02064 0.02124 0.02129 0.02135 0.02169 Eigenvalues --- 0.02171 0.02181 0.02201 0.02209 0.02241 Eigenvalues --- 0.02324 0.02369 0.02420 0.02474 0.02518 Eigenvalues --- 0.02548 0.03895 0.04722 0.04790 0.05497 Eigenvalues --- 0.05845 0.06231 0.06559 0.07360 0.07434 Eigenvalues --- 0.07806 0.08355 0.09429 0.12153 0.12779 Eigenvalues --- 0.15349 0.15727 0.15862 0.15916 0.15952 Eigenvalues --- 0.15989 0.16003 0.16005 0.16027 0.16091 Eigenvalues --- 0.16258 0.16623 0.18855 0.20751 0.22041 Eigenvalues --- 0.22665 0.22974 0.23255 0.23552 0.23749 Eigenvalues --- 0.23910 0.24291 0.24431 0.24761 0.24946 Eigenvalues --- 0.25062 0.25167 0.25432 0.25815 0.26112 Eigenvalues --- 0.27334 0.28453 0.31992 0.33148 0.34278 Eigenvalues --- 0.34415 0.34686 0.34961 0.35199 0.35318 Eigenvalues --- 0.35358 0.35377 0.35446 0.35545 0.35747 Eigenvalues --- 0.35819 0.35934 0.36400 0.36671 0.39711 Eigenvalues --- 0.40315 0.40703 0.41205 0.41732 0.42388 Eigenvalues --- 0.42977 0.43589 0.44545 0.45454 0.45600 Eigenvalues --- 0.46331 0.46492 0.46707 0.46887 0.48768 Eigenvalues --- 0.49147 0.50771 0.51476 0.51853 0.52161 Eigenvalues --- 0.53508 0.54215 0.54395 0.55498 0.56779 Eigenvalues --- 0.59935 0.66127 1.26351 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-4.93582431D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.08410 0.91590 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000149 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35171 -0.00000 0.00000 -0.00000 -0.00000 3.35171 R2 3.19143 -0.00000 0.00000 -0.00000 -0.00000 3.19143 R3 2.54395 -0.00000 -0.00000 0.00000 0.00000 2.54395 R4 2.58843 -0.00000 -0.00000 0.00000 0.00000 2.58843 R5 1.82716 -0.00000 -0.00000 0.00000 -0.00000 1.82716 R6 2.66266 0.00000 -0.00000 -0.00000 -0.00000 2.66266 R7 2.56906 0.00000 0.00000 -0.00000 -0.00000 2.56906 R8 2.49480 0.00000 -0.00000 0.00000 0.00000 2.49480 R9 2.55550 -0.00000 -0.00000 -0.00000 -0.00000 2.55550 R10 2.49586 -0.00000 -0.00000 0.00000 0.00000 2.49586 R11 2.54658 -0.00000 -0.00000 0.00000 0.00000 2.54658 R12 2.72388 -0.00000 -0.00000 0.00000 0.00000 2.72388 R13 2.53409 -0.00000 -0.00000 0.00000 -0.00000 2.53409 R14 2.53330 -0.00000 0.00000 -0.00000 -0.00000 2.53330 R15 2.19714 -0.00000 0.00000 -0.00000 -0.00000 2.19714 R16 2.04410 0.00000 0.00000 -0.00000 -0.00000 2.04410 R17 2.04139 -0.00000 -0.00000 0.00000 0.00000 2.04139 R18 2.92773 0.00000 -0.00000 -0.00000 -0.00000 2.92773 R19 2.05594 0.00000 0.00000 -0.00000 -0.00000 2.05594 R20 2.06522 -0.00000 -0.00000 0.00000 -0.00000 2.06522 R21 2.96134 0.00000 0.00000 -0.00000 0.00000 2.96134 R22 2.79193 -0.00000 -0.00000 -0.00000 -0.00000 2.79193 R23 2.64311 0.00000 0.00000 -0.00000 0.00000 2.64311 R24 2.63810 0.00000 -0.00000 0.00000 0.00000 2.63810 R25 2.62214 -0.00000 -0.00000 0.00000 0.00000 2.62214 R26 2.04746 0.00000 0.00000 -0.00000 -0.00000 2.04746 R27 2.64087 0.00000 -0.00000 0.00000 0.00000 2.64087 R28 2.60852 0.00000 -0.00000 0.00000 0.00000 2.60852 R29 2.05886 0.00000 0.00000 0.00000 0.00000 2.05886 R30 2.58381 0.00000 -0.00000 0.00000 0.00000 2.58381 R31 2.61470 -0.00000 0.00000 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A4 1.78522 0.00000 -0.00000 0.00000 -0.00000 1.78522 A5 1.91534 0.00000 0.00000 -0.00000 -0.00000 1.91534 A6 2.11169 -0.00000 -0.00000 0.00000 0.00000 2.11169 A7 2.25562 0.00000 -0.00000 0.00000 -0.00000 2.25562 A8 1.95879 0.00000 0.00000 -0.00000 -0.00000 1.95879 A9 2.01111 -0.00000 -0.00000 0.00000 0.00000 2.01111 A10 2.15108 0.00000 -0.00000 0.00000 0.00000 2.15108 A11 2.12097 0.00000 0.00000 -0.00000 -0.00000 2.12097 A12 1.92573 -0.00000 -0.00000 0.00000 0.00000 1.92573 A13 2.21571 0.00000 0.00000 -0.00000 -0.00000 2.21571 A14 2.14175 0.00000 0.00000 -0.00000 0.00000 2.14175 A15 1.96064 -0.00000 -0.00000 -0.00000 -0.00000 1.96064 A16 1.87779 0.00000 0.00000 -0.00000 0.00000 1.87779 A17 1.90825 0.00000 0.00000 -0.00000 -0.00000 1.90825 A18 1.92050 -0.00000 -0.00000 0.00000 0.00000 1.92050 A19 1.88329 0.00000 -0.00000 0.00000 0.00000 1.88329 A20 1.91325 -0.00000 0.00000 0.00000 0.00000 1.91325 A21 1.83657 0.00000 0.00000 -0.00000 0.00000 1.83657 A22 1.95189 -0.00000 0.00000 0.00000 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0.00000 -0.00445 D95 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D96 3.14129 -0.00000 -0.00000 -0.00000 -0.00000 3.14129 D97 3.13878 0.00000 0.00000 -0.00000 0.00000 3.13878 D98 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00211 D99 0.00127 0.00000 -0.00000 0.00000 0.00000 0.00127 D100 -3.14101 0.00000 0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D102 -0.00012 0.00000 0.00000 -0.00000 0.00000 -0.00012 D103 0.00042 -0.00000 -0.00000 0.00000 -0.00000 0.00042 D104 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D105 -3.14048 -0.00000 -0.00000 0.00000 0.00000 -3.14048 D106 -0.00004 0.00000 -0.00000 -0.00000 -0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000008 0.000006 NO RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-1.386089D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189132 5.348775 7.722802 2 9 0 -0.345435 7.423367 1.452413 3 9 0 2.948268 10.165692 4.809972 4 8 0 2.718543 5.927427 5.037920 5 1 0 1.770810 5.741464 4.992159 6 7 0 5.181580 6.079633 1.631560 7 7 0 4.919067 8.144135 2.521558 8 7 0 4.750292 7.192607 3.467524 9 7 0 1.878817 7.720682 8.749004 10 7 0 -0.095703 9.158464 15.950900 11 6 0 5.175231 7.425981 1.443125 12 6 0 4.906186 5.971967 2.918214 13 6 0 4.411841 7.545793 4.823395 14 6 0 2.910785 7.319998 5.133461 15 6 0 2.010852 8.103650 4.117718 16 6 0 1.194630 7.402366 3.224260 17 6 0 0.434504 8.112689 2.306103 18 6 0 0.409000 9.509899 2.294826 19 6 0 1.248549 10.186702 3.156518 20 6 0 2.045478 9.496290 4.026995 21 6 0 2.558671 7.840119 6.470724 22 6 0 2.200623 7.117794 7.595229 23 6 0 1.755486 5.497123 9.348258 24 6 0 1.636427 6.840596 9.730744 25 6 0 1.267196 7.315451 11.073829 26 6 0 1.078082 6.427461 12.141859 27 6 0 0.727419 6.897145 13.397882 28 6 0 0.560994 8.273578 13.604076 29 6 0 0.750017 9.170869 12.543213 30 6 0 1.100070 8.690663 11.291818 31 6 0 0.198893 8.761902 14.898396 32 1 0 5.370845 7.891884 0.486713 33 1 0 4.811333 5.058998 3.487818 34 1 0 1.176819 6.319827 3.183103 35 1 0 -0.311573 10.012469 1.650459 36 1 0 2.570868 8.917493 6.599152 37 1 0 1.598825 4.614576 9.953465 38 1 0 1.207601 5.359285 12.005234 39 1 0 0.583322 6.205098 14.220261 40 1 0 0.621197 10.235507 12.705350 41 1 0 1.247674 9.376697 10.465420 42 1 0 4.667946 8.593804 4.963853 43 1 0 4.993838 6.930082 5.513717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.074303 0.000000 3 F 5.680102 5.444449 0.000000 4 O 2.797089 4.947895 4.250603 0.000000 5 H 2.790271 4.453886 4.581854 0.966889 0.000000 6 N 6.825843 5.690836 5.637895 4.206305 4.800139 7 N 6.505346 5.420107 3.634223 4.011007 4.667785 8 N 5.297797 5.484556 3.726753 2.862661 3.647964 9 N 2.602946 7.633868 4.757917 4.206310 4.247688 10 N 9.350711 14.604077 11.593124 11.724023 11.629865 11 C 7.257129 5.520674 4.878631 4.604729 5.198395 12 C 5.554711 5.642221 4.999952 3.046460 3.766292 13 C 4.263084 5.831826 3.001016 2.352103 3.202987 14 C 3.333346 4.915666 2.864266 1.409021 1.952250 15 C 4.540678 3.621978 2.368539 2.466485 2.530255 16 C 5.044121 2.347698 3.636715 2.790541 2.493200 17 C 6.329185 1.346201 4.099170 4.177922 3.824045 18 C 7.067301 2.373278 3.633718 5.068793 4.830241 19 C 6.718720 3.616736 2.371370 4.882825 4.837611 20 C 5.557114 4.079454 1.369738 3.769850 3.886605 21 C 2.812660 5.812999 2.884123 2.395178 2.685374 22 C 1.773651 6.656574 4.195987 2.867934 2.975735 23 C 1.688834 8.394561 6.619237 4.437528 4.362973 24 C 2.561805 8.532185 6.082038 4.901781 4.866245 25 C 3.993390 9.756223 7.084192 6.361228 6.302204 26 C 4.682527 10.829705 8.439700 7.308016 7.215863 27 C 6.061401 12.005089 9.453452 8.648347 8.548710 28 C 6.767177 12.215048 9.306741 9.139938 9.057614 29 C 6.317896 11.280941 8.100925 8.409782 8.355911 30 C 5.009206 10.025439 6.899701 7.026106 6.988088 31 C 8.191436 13.523403 10.550165 10.564652 10.475090 32 H 8.303715 5.816179 5.452490 5.622035 6.154965 33 H 4.989489 6.027053 5.594410 2.745315 3.460286 34 H 4.751484 2.555454 4.536012 2.443612 1.989979 35 H 8.054622 2.596886 4.542308 6.110979 5.809024 36 H 3.760860 6.101324 2.213954 3.376352 3.648244 37 H 2.421439 9.161733 7.687093 5.209600 5.090581 38 H 4.393488 10.864364 8.826282 7.151867 7.046027 39 H 6.747510 12.859422 10.480115 9.431419 9.315737 40 H 7.152926 11.639206 8.231472 9.041455 9.000631 41 H 4.963109 9.358835 5.958072 6.596869 6.591296 42 H 4.928137 6.231703 2.334909 3.303819 4.065715 43 H 3.904736 6.726467 3.892144 2.531534 3.474585 6 7 8 9 10 6 N 0.000000 7 N 2.263444 0.000000 8 N 2.189859 1.352310 0.000000 9 N 8.016189 6.942875 6.034755 0.000000 10 N 15.568314 14.370943 13.534509 7.604818 0.000000 11 C 1.359486 1.320751 2.081640 8.020540 15.532539 12 C 1.320194 2.208125 1.347593 6.798608 14.318644 13 C 3.595822 2.431820 1.441415 4.675169 12.113629 14 C 4.354116 3.396238 2.485027 3.781224 11.376991 15 C 4.509007 3.317692 2.959271 4.648969 12.065422 16 C 4.492448 3.862051 3.570141 5.576041 12.911863 17 C 5.207980 4.489846 4.563056 6.614430 13.695081 18 C 5.914741 4.717777 5.058841 6.856972 13.669915 19 C 5.887465 4.248288 4.617741 6.144461 12.905832 20 C 5.219846 3.514566 3.596663 5.047567 12.119335 21 C 5.778968 4.610836 3.773816 2.380552 9.932647 22 C 6.747535 5.846832 4.852253 1.340981 8.902510 23 C 8.463147 7.976136 6.813704 2.306193 7.773493 24 C 8.873779 8.027908 7.003428 1.340566 6.860257 25 C 10.295926 9.336178 8.366776 2.437849 5.388878 26 C 11.288316 10.500016 9.450644 3.718207 4.831660 27 C 12.607704 11.722599 10.718341 4.859629 3.508417 28 C 13.019383 11.909314 11.021271 5.061035 2.592654 29 C 12.176151 10.902694 10.113548 4.215834 3.511086 30 C 10.807256 9.581278 8.762869 2.830762 4.832779 31 C 14.423268 13.260761 12.403337 6.459203 1.162675 32 H 2.151918 2.099601 3.123988 8.971567 16.450788 33 H 2.150458 3.234708 2.134578 6.585157 14.007607 34 H 4.301522 4.215467 3.689492 5.782253 13.141302 35 H 6.755908 5.622195 6.072547 7.774281 14.327545 36 H 6.288580 4.768532 4.187149 2.556004 9.727479 37 H 9.178051 8.872150 7.658030 3.343205 7.712818 38 H 11.132139 10.557958 9.423600 4.077960 5.630332 39 H 13.402802 12.626092 11.574117 5.823226 3.489778 40 H 12.676640 11.249673 10.566272 4.853723 3.493931 41 H 10.216816 8.837606 8.124601 2.467147 5.651794 42 H 4.205836 2.496011 2.051618 4.782149 11.988594 43 H 3.978649 3.229943 2.077292 4.560207 11.823870 11 12 13 14 15 11 C 0.000000 12 C 2.088643 0.000000 13 C 3.467470 2.520123 0.000000 14 C 4.330996 3.272022 1.549288 0.000000 15 C 4.198330 3.790229 2.563969 1.567075 0.000000 16 C 4.360984 3.989405 3.595588 2.568467 1.398672 17 C 4.867318 4.995329 4.741028 3.841130 2.401438 18 C 5.271154 5.755888 5.125828 4.371778 2.804710 19 C 5.096677 5.585614 4.445143 3.858669 2.417461 20 C 4.556085 4.672675 3.168338 2.590226 1.396021 21 C 5.682838 4.649854 2.496910 1.477425 2.430266 22 C 6.840442 5.523355 3.571516 2.570120 3.619531 23 C 8.826453 7.176200 5.632730 4.735198 5.849593 24 C 9.030528 7.606340 5.681751 4.794667 5.765550 25 C 10.394009 9.031127 7.000698 6.163553 7.040012 26 C 11.499852 9.996874 8.119393 7.298841 8.250244 27 C 12.766319 11.319960 9.355081 8.558420 9.445862 28 C 13.034505 11.762897 9.615563 8.842067 9.598018 29 C 12.076386 10.961173 8.697437 7.937195 8.585897 30 C 10.733271 9.591406 7.356565 6.563747 7.255468 31 C 14.408086 13.170691 10.987879 10.236572 10.951690 32 H 1.081690 3.132760 4.454916 5.288781 4.951625 33 H 3.148936 1.080258 2.850879 3.381175 4.184420 34 H 4.498710 3.754910 3.828697 2.794795 2.179711 35 H 6.069425 6.719960 6.201827 5.455666 3.889038 36 H 5.965897 5.261097 2.902423 2.194490 2.670856 37 H 9.649900 7.891508 6.543906 5.680932 6.811707 38 H 11.470460 9.829997 8.162523 7.346190 8.389855 39 H 13.631998 12.102800 10.235043 9.446165 10.378040 40 H 12.468776 11.503345 9.150342 8.430653 8.956751 41 H 10.031590 9.051918 6.722842 5.951953 6.518927 42 H 3.743885 3.333981 1.087955 2.176915 2.831315 43 H 4.104697 2.768086 1.092869 2.153076 3.496324 16 17 18 19 20 16 C 0.000000 17 C 1.387574 0.000000 18 C 2.433671 1.397488 0.000000 19 C 2.785681 2.384828 1.380368 0.000000 20 C 2.398508 2.733324 2.382992 1.367295 0.000000 21 C 3.548487 4.682995 4.984713 4.266946 2.996344 22 C 4.494260 5.664260 6.084928 5.479671 4.291108 23 C 6.438001 7.627458 8.225952 7.783751 6.662827 24 C 6.545617 7.628115 7.995288 7.386970 6.304981 25 C 7.850386 8.843189 9.089719 8.421891 7.417524 26 C 8.971488 9.999815 10.339882 9.741526 8.729524 27 C 10.196868 11.162030 11.410772 10.769322 9.813580 28 C 10.435568 11.299827 11.377641 10.643508 9.768275 29 C 9.495692 10.296490 10.259662 9.454655 8.620330 30 C 8.170321 9.028849 9.060606 8.273046 7.370243 31 C 11.795138 12.611219 12.627494 11.874491 11.051541 32 H 5.017426 5.265586 5.523327 5.421011 5.115249 33 H 4.317566 5.466087 6.372933 6.252722 5.256446 34 H 1.083467 2.129439 3.399285 3.867631 3.399505 35 H 3.399726 2.143750 1.089501 2.175443 3.386747 36 H 3.947092 4.862307 4.853023 3.900147 2.688314 37 H 7.295022 8.489676 9.167040 8.796009 7.691143 38 H 9.015534 10.111976 10.590438 10.079951 9.026026 39 H 11.077869 12.066823 12.376110 11.777186 10.810759 40 H 9.911941 10.615345 10.437938 9.569543 8.825467 41 H 7.505677 8.296591 8.214604 7.353650 6.488768 42 H 4.063204 5.021667 5.108968 4.182829 2.927375 43 H 4.460790 5.698673 6.167451 5.494465 4.181936 21 22 23 24 25 21 C 0.000000 22 C 1.383641 0.000000 23 C 3.796701 2.428545 0.000000 24 C 3.532324 2.226114 1.401924 0.000000 25 C 4.809549 3.607079 2.553887 1.471630 0.000000 26 C 6.029057 4.733763 3.021360 2.509165 1.401777 27 C 7.226908 5.990810 4.406409 3.778544 2.422305 28 C 7.420466 6.334861 5.219914 4.267633 2.796225 29 C 6.474353 5.549948 4.971430 3.758440 2.422630 30 C 5.108218 4.165322 3.795483 2.479390 1.402376 31 C 8.800221 7.748953 6.624636 5.697591 4.226204 32 H 6.612063 7.821797 9.865732 10.025128 11.369223 33 H 4.659061 5.284437 6.623814 7.226912 8.671797 34 H 3.876758 4.599107 6.246666 6.584379 7.953804 35 H 6.016008 7.073228 9.160633 8.896431 9.928058 36 H 1.085070 2.090016 4.463335 3.872151 4.928371 37 H 4.843028 3.491353 1.081531 2.237451 2.942774 38 H 6.213753 4.850422 2.716376 2.747995 2.167406 39 H 8.162758 6.880387 5.060792 4.654960 3.405965 40 H 6.954297 6.190966 5.916837 4.626488 3.406743 41 H 4.476313 3.774752 4.069032 2.668836 2.149251 42 H 2.699582 3.897489 6.106951 5.914989 7.108523 43 H 2.770211 3.488549 5.219578 5.391061 6.704567 26 27 28 29 30 26 C 0.000000 27 C 1.386059 0.000000 28 C 2.411142 1.401706 0.000000 29 C 2.791952 2.429154 1.402245 0.000000 30 C 2.417672 2.791251 2.410622 1.385324 0.000000 31 C 3.717672 2.451163 1.429980 2.453136 3.718144 32 H 12.506589 13.756787 13.976607 12.974861 11.645937 33 H 9.523775 10.875041 11.434054 10.742530 9.373627 34 H 8.959947 10.240946 10.620408 9.793991 8.448551 35 H 11.173760 12.197815 12.110908 10.976673 9.833398 36 H 6.257018 7.328222 7.315954 6.221861 4.922988 37 H 2.889082 4.222970 5.271845 5.309150 4.319078 38 H 1.084639 2.129567 3.386369 3.876464 3.408607 39 H 2.148019 1.084435 2.158423 3.411169 3.875673 40 H 3.876529 3.411091 2.158819 1.084591 2.148007 41 H 3.396646 3.875329 3.396993 2.146451 1.084142 42 H 8.312878 9.462518 9.571993 8.551600 7.265140 43 H 7.714794 8.964568 9.322500 8.511460 7.186622 31 32 33 34 35 31 C 0.000000 32 H 15.336317 0.000000 33 H 12.852525 4.164724 0.000000 34 H 12.007005 5.227976 3.859046 0.000000 35 H 13.316619 6.175844 7.359139 4.266135 0.000000 36 H 8.632956 6.801003 5.439492 4.512276 5.830694 37 H 6.603973 10.704591 7.233417 6.994554 10.085970 38 H 4.578829 12.506917 9.253293 8.874322 11.453444 39 H 2.672994 14.641583 11.592022 11.053699 13.164226 40 H 2.675687 13.317162 11.371737 10.310890 11.096415 41 H 4.596650 10.898614 8.945900 7.898204 8.974352 42 H 10.894761 4.586016 3.833287 4.531005 6.147097 43 H 10.696694 5.132052 2.763789 4.513736 7.250742 36 37 38 39 40 36 H 0.000000 37 H 5.541785 0.000000 38 H 6.614005 2.217522 0.000000 39 H 8.329990 4.665464 2.451830 0.000000 40 H 6.544008 6.334311 4.961005 4.305877 0.000000 41 H 4.112145 4.802417 4.302584 4.959761 2.479378 42 H 2.678939 7.081665 8.486291 10.395728 8.888315 43 H 3.316437 6.049715 7.677421 9.786836 9.042423 41 42 43 41 H 0.000000 42 H 6.525214 0.000000 43 H 6.673757 1.782281 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149779 0.0583449 0.0552110 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4233597981 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-76523.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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2503. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 947 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2503. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2596 1226. Error on total polarization charges = 0.00859 SCF Done: E(RAPF) = -1753.54146661 A.U. after 1 cycles NFock= 1 Conv=0.74D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000437 0.000000011 -0.000000046 2 9 -0.000001153 -0.000000404 0.000000552 3 9 -0.000000755 -0.000000004 -0.000000260 4 8 -0.000000195 0.000000008 -0.000000079 5 1 -0.000000259 -0.000000105 0.000000149 6 7 -0.000000979 0.000000218 -0.000000588 7 7 -0.000001011 0.000000197 -0.000000653 8 7 -0.000000721 0.000000175 -0.000000518 9 7 0.000000365 0.000000194 0.000000063 10 7 0.000001828 0.000000030 0.000000477 11 6 -0.000001145 0.000000097 -0.000000652 12 6 -0.000000706 0.000000137 -0.000000614 13 6 -0.000000503 0.000000165 -0.000000479 14 6 -0.000000320 0.000000064 -0.000000256 15 6 -0.000000754 0.000000030 -0.000000060 16 6 -0.000000764 -0.000000203 0.000000257 17 6 -0.000001013 -0.000000215 0.000000375 18 6 -0.000001049 -0.000000014 0.000000467 19 6 -0.000001117 -0.000000924 0.000000106 20 6 -0.000000951 0.000000142 -0.000000141 21 6 -0.000000077 0.000000064 -0.000000223 22 6 0.000000183 -0.000000068 0.000000007 23 6 0.000000734 0.000000009 0.000000247 24 6 0.000000677 -0.000000098 0.000000260 25 6 0.000000925 0.000000054 0.000000219 26 6 0.000001284 0.000000042 0.000000294 27 6 0.000001521 0.000000050 0.000000346 28 6 0.000001383 0.000000032 0.000000351 29 6 0.000001029 0.000000012 0.000000268 30 6 0.000000800 0.000000014 0.000000189 31 6 0.000001611 0.000000014 0.000000345 32 1 -0.000001427 0.000000151 -0.000000691 33 1 -0.000000488 0.000000173 -0.000000490 34 1 -0.000000681 -0.000000217 0.000000247 35 1 -0.000001375 -0.000000460 0.000000491 36 1 -0.000000215 0.000000087 -0.000000106 37 1 0.000000968 -0.000000018 0.000000242 38 1 0.000001363 0.000000029 0.000000270 39 1 0.000001758 0.000000046 0.000000392 40 1 0.000000971 0.000000010 0.000000257 41 1 0.000000571 0.000000018 0.000000129 42 1 -0.000000526 0.000000216 -0.000000570 43 1 -0.000000224 0.000000242 -0.000000577 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001828 RMS 0.000000609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000440 RMS 0.000000070 Search for a local minimum. Step number 49 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 49 DE= -5.00D-12 DEPred=-1.39D-12 R= 3.61D+00 Trust test= 3.61D+00 RLast= 3.46D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00066 0.00279 0.00468 0.00497 0.00868 Eigenvalues --- 0.01210 0.01500 0.01520 0.01696 0.01786 Eigenvalues --- 0.01805 0.01832 0.01973 0.02029 0.02063 Eigenvalues --- 0.02067 0.02091 0.02127 0.02132 0.02168 Eigenvalues --- 0.02172 0.02185 0.02201 0.02208 0.02260 Eigenvalues --- 0.02311 0.02369 0.02404 0.02475 0.02511 Eigenvalues --- 0.02568 0.03914 0.04708 0.04779 0.05503 Eigenvalues --- 0.05821 0.06305 0.06555 0.07138 0.07401 Eigenvalues --- 0.07785 0.08351 0.09383 0.11628 0.12704 Eigenvalues --- 0.15144 0.15717 0.15813 0.15929 0.15956 Eigenvalues --- 0.15988 0.16003 0.16005 0.16023 0.16085 Eigenvalues --- 0.16228 0.16611 0.18807 0.20826 0.22039 Eigenvalues --- 0.22655 0.22940 0.23139 0.23507 0.23742 Eigenvalues --- 0.23898 0.24205 0.24425 0.24702 0.24959 Eigenvalues --- 0.25059 0.25155 0.25392 0.25817 0.26060 Eigenvalues --- 0.27250 0.28464 0.31871 0.33118 0.34180 Eigenvalues --- 0.34383 0.34688 0.34964 0.35198 0.35318 Eigenvalues --- 0.35356 0.35377 0.35447 0.35543 0.35716 Eigenvalues --- 0.35815 0.35932 0.36291 0.36707 0.39701 Eigenvalues --- 0.40211 0.40886 0.41340 0.41835 0.42390 Eigenvalues --- 0.42697 0.43521 0.44581 0.45354 0.45507 Eigenvalues --- 0.46386 0.46431 0.46680 0.46809 0.48664 Eigenvalues --- 0.49392 0.50872 0.51514 0.51910 0.52185 Eigenvalues --- 0.53215 0.54218 0.54446 0.55528 0.56755 Eigenvalues --- 0.59846 0.66061 1.26347 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-8.15309551D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51475 0.48525 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000815 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35171 0.00000 0.00000 0.00000 0.00000 3.35171 R2 3.19143 0.00000 0.00000 0.00000 0.00000 3.19143 R3 2.54395 -0.00000 -0.00000 -0.00000 -0.00000 2.54395 R4 2.58843 -0.00000 -0.00000 -0.00000 -0.00000 2.58843 R5 1.82716 0.00000 0.00000 0.00000 0.00000 1.82716 R6 2.66266 0.00000 0.00000 0.00000 0.00000 2.66266 R7 2.56906 -0.00000 0.00000 -0.00000 -0.00000 2.56906 R8 2.49480 -0.00000 -0.00000 -0.00000 -0.00000 2.49480 R9 2.55550 0.00000 0.00000 0.00000 0.00000 2.55550 R10 2.49586 0.00000 -0.00000 0.00000 0.00000 2.49586 R11 2.54658 0.00000 -0.00000 0.00000 0.00000 2.54658 R12 2.72388 0.00000 -0.00000 -0.00000 -0.00000 2.72388 R13 2.53409 0.00000 0.00000 0.00000 0.00000 2.53409 R14 2.53330 0.00000 0.00000 0.00000 0.00000 2.53330 R15 2.19714 0.00000 0.00000 -0.00000 -0.00000 2.19714 R16 2.04410 -0.00000 0.00000 -0.00000 -0.00000 2.04410 R17 2.04139 0.00000 -0.00000 0.00000 0.00000 2.04139 R18 2.92773 -0.00000 0.00000 0.00000 0.00000 2.92773 R19 2.05594 0.00000 0.00000 0.00000 0.00000 2.05594 R20 2.06522 0.00000 0.00000 0.00000 0.00000 2.06522 R21 2.96134 0.00000 -0.00000 0.00000 0.00000 2.96134 R22 2.79193 0.00000 0.00000 0.00000 0.00000 2.79193 R23 2.64311 -0.00000 -0.00000 -0.00000 -0.00000 2.64311 R24 2.63810 -0.00000 -0.00000 -0.00000 -0.00000 2.63810 R25 2.62214 0.00000 -0.00000 0.00000 0.00000 2.62214 R26 2.04746 0.00000 0.00000 -0.00000 -0.00000 2.04746 R27 2.64087 -0.00000 -0.00000 -0.00000 -0.00000 2.64087 R28 2.60852 -0.00000 -0.00000 -0.00000 -0.00000 2.60852 R29 2.05886 -0.00000 -0.00000 -0.00000 -0.00000 2.05886 R30 2.58381 -0.00000 -0.00000 -0.00000 -0.00000 2.58381 R31 2.61470 0.00000 0.00000 0.00000 0.00000 2.61470 R32 2.05049 0.00000 0.00000 0.00000 0.00000 2.05049 R33 2.64925 0.00000 -0.00000 0.00000 0.00000 2.64925 R34 2.04380 0.00000 0.00000 0.00000 0.00000 2.04380 R35 2.78098 0.00000 0.00000 0.00000 0.00000 2.78098 R36 2.64897 0.00000 0.00000 0.00000 0.00000 2.64897 R37 2.65011 0.00000 0.00000 0.00000 0.00000 2.65011 R38 2.61927 0.00000 -0.00000 -0.00000 -0.00000 2.61927 R39 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R40 2.64884 -0.00000 -0.00000 0.00000 0.00000 2.64884 R41 2.04929 0.00000 -0.00000 0.00000 0.00000 2.04929 R42 2.64986 0.00000 -0.00000 -0.00000 -0.00000 2.64986 R43 2.70227 -0.00000 -0.00000 0.00000 -0.00000 2.70227 R44 2.61788 0.00000 -0.00000 -0.00000 -0.00000 2.61788 R45 2.04958 0.00000 -0.00000 0.00000 0.00000 2.04958 R46 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 A1 1.55408 0.00000 0.00000 0.00000 0.00000 1.55408 A2 1.90395 -0.00000 -0.00000 -0.00000 -0.00000 1.90395 A3 1.78736 0.00000 0.00000 0.00000 0.00000 1.78736 A4 1.78522 -0.00000 0.00000 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0.07352 D59 3.14095 -0.00000 -0.00000 0.00000 0.00000 3.14095 D60 -0.05873 -0.00000 0.00000 0.00000 0.00000 -0.05873 D61 0.06076 0.00000 -0.00000 0.00000 0.00000 0.06076 D62 -3.13892 0.00000 0.00000 0.00000 0.00000 -3.13892 D63 -3.11008 0.00000 0.00000 -0.00000 -0.00000 -3.11008 D64 0.09294 0.00000 -0.00000 -0.00000 -0.00000 0.09293 D65 0.09039 -0.00000 -0.00000 -0.00000 -0.00000 0.09039 D66 -2.98977 -0.00000 -0.00000 -0.00000 -0.00000 -2.98978 D67 -0.03950 0.00000 0.00000 0.00000 0.00000 -0.03950 D68 3.03772 0.00000 0.00000 0.00000 0.00000 3.03772 D69 3.05696 -0.00000 -0.00000 0.00000 0.00000 3.05696 D70 -0.04207 -0.00000 -0.00000 0.00000 0.00000 -0.04207 D71 0.07943 0.00000 -0.00000 -0.00000 -0.00000 0.07943 D72 -3.11948 -0.00000 -0.00000 -0.00000 -0.00000 -3.11948 D73 -3.07084 0.00000 -0.00000 -0.00000 -0.00000 -3.07084 D74 0.01344 -0.00000 -0.00000 -0.00000 -0.00000 0.01343 D75 0.00548 -0.00000 0.00000 0.00000 0.00000 0.00548 D76 3.13649 0.00000 0.00000 0.00000 0.00000 3.13649 D77 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-0.00000 0.00000 0.00000 0.00000 -0.00100 D96 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D97 3.13878 -0.00000 -0.00000 0.00000 0.00000 3.13878 D98 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D99 0.00127 -0.00000 -0.00000 -0.00000 -0.00000 0.00127 D100 -3.14101 -0.00000 0.00000 0.00000 0.00000 -3.14101 D101 -3.14102 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D102 -0.00012 -0.00000 -0.00000 -0.00000 -0.00000 -0.00012 D103 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D104 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D105 -3.14048 -0.00000 -0.00000 -0.00000 -0.00000 -3.14048 D106 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 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 0.000008 0.000004 NO Predicted change in Energy=-5.343975D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189128 5.348775 7.722802 2 9 0 -0.345424 7.423366 1.452395 3 9 0 2.948259 10.165694 4.809972 4 8 0 2.718535 5.927428 5.037919 5 1 0 1.770802 5.741465 4.992158 6 7 0 5.181584 6.079632 1.631568 7 7 0 4.919070 8.144135 2.521564 8 7 0 4.750290 7.192607 3.467529 9 7 0 1.878809 7.720682 8.749004 10 7 0 -0.095688 9.158462 15.950906 11 6 0 5.175237 7.425980 1.443133 12 6 0 4.906184 5.971967 2.918221 13 6 0 4.411834 7.545794 4.823400 14 6 0 2.910777 7.320000 5.133460 15 6 0 2.010848 8.103651 4.117713 16 6 0 1.194631 7.402367 3.224251 17 6 0 0.434510 8.112689 2.306089 18 6 0 0.409006 9.509898 2.294812 19 6 0 1.248550 10.186701 3.156508 20 6 0 2.045474 9.496291 4.026990 21 6 0 2.558659 7.840121 6.470723 22 6 0 2.200615 7.117795 7.595228 23 6 0 1.755485 5.497123 9.348258 24 6 0 1.636424 6.840596 9.730745 25 6 0 1.267196 7.315450 11.073831 26 6 0 1.078085 6.427460 12.141862 27 6 0 0.727426 6.897144 13.397885 28 6 0 0.561001 8.273576 13.604080 29 6 0 0.750020 9.170867 12.543216 30 6 0 1.100069 8.690662 11.291820 31 6 0 0.198905 8.761900 14.898401 32 1 0 5.370856 7.891883 0.486722 33 1 0 4.811328 5.058998 3.487824 34 1 0 1.176821 6.319828 3.183094 35 1 0 -0.311563 10.012469 1.650440 36 1 0 2.570854 8.917495 6.599150 37 1 0 1.598829 4.614575 9.953467 38 1 0 1.207605 5.359284 12.005236 39 1 0 0.583332 6.205097 14.220265 40 1 0 0.621199 10.235505 12.705354 41 1 0 1.247670 9.376696 10.465422 42 1 0 4.667938 8.593805 4.963858 43 1 0 4.993829 6.930084 5.513724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.074312 0.000000 3 F 5.680102 5.444449 0.000000 4 O 2.797089 4.947895 4.250603 0.000000 5 H 2.790273 4.453889 4.581854 0.966889 0.000000 6 N 6.825839 5.690830 5.637898 4.206305 4.800141 7 N 6.505343 5.420104 3.634227 4.011008 4.667788 8 N 5.297793 5.484553 3.726756 2.862661 3.647965 9 N 2.602946 7.633879 4.757917 4.206310 4.247688 10 N 9.350711 14.604100 11.593125 11.724023 11.629868 11 C 7.257126 5.520670 4.878634 4.604729 5.198398 12 C 5.554706 5.642215 4.999954 3.046459 3.766293 13 C 4.263080 5.831824 3.001018 2.352103 3.202988 14 C 3.333346 4.915666 2.864267 1.409021 1.952250 15 C 4.540682 3.621978 2.368540 2.466485 2.530257 16 C 5.044128 2.347698 3.636715 2.790541 2.493203 17 C 6.329193 1.346201 4.099170 4.177922 3.824048 18 C 7.067309 2.373278 3.633718 5.068792 4.830243 19 C 6.718725 3.616735 2.371370 4.882824 4.837611 20 C 5.557117 4.079454 1.369738 3.769850 3.886606 21 C 2.812660 5.813002 2.884124 2.395178 2.685373 22 C 1.773651 6.656582 4.195987 2.867934 2.975735 23 C 1.688835 8.394575 6.619237 4.437528 4.362975 24 C 2.561805 8.532199 6.082038 4.901781 4.866246 25 C 3.993390 9.756240 7.084193 6.361228 6.302206 26 C 4.682528 10.829723 8.439700 7.308017 7.215865 27 C 6.061402 12.005110 9.453453 8.648347 8.548712 28 C 6.767177 12.215069 9.306742 9.139939 9.057616 29 C 6.317896 11.280961 8.100926 8.409782 8.355913 30 C 5.009206 10.025456 6.899701 7.026107 6.988089 31 C 8.191437 13.523426 10.550165 10.564652 10.475092 32 H 8.303713 5.816176 5.452494 5.622036 6.154969 33 H 4.989483 6.027047 5.594411 2.745313 3.460285 34 H 4.751490 2.555454 4.536012 2.443611 1.989982 35 H 8.054631 2.596886 4.542308 6.110979 5.809027 36 H 3.760860 6.101327 2.213954 3.376352 3.648242 37 H 2.421439 9.161749 7.687094 5.209600 5.090584 38 H 4.393488 10.864381 8.826283 7.151867 7.046029 39 H 6.747510 12.859443 10.480115 9.431419 9.315739 40 H 7.152926 11.639226 8.231472 9.041455 9.000632 41 H 4.963109 9.358852 5.958073 6.596869 6.591297 42 H 4.928133 6.231701 2.334911 3.303820 4.065715 43 H 3.904729 6.726466 3.892145 2.531535 3.474585 6 7 8 9 10 6 N 0.000000 7 N 2.263444 0.000000 8 N 2.189859 1.352310 0.000000 9 N 8.016187 6.942874 6.034752 0.000000 10 N 15.568309 14.370939 13.534503 7.604818 0.000000 11 C 1.359486 1.320751 2.081640 8.020539 15.532535 12 C 1.320194 2.208125 1.347593 6.798605 14.318637 13 C 3.595822 2.431820 1.441415 4.675165 12.113623 14 C 4.354116 3.396239 2.485028 3.781225 11.376991 15 C 4.509006 3.317693 2.959271 4.648973 12.065429 16 C 4.492445 3.862050 3.570139 5.576048 12.911876 17 C 5.207976 4.489844 4.563053 6.614440 13.695100 18 C 5.914738 4.717776 5.058839 6.856983 13.669936 19 C 5.887463 4.248288 4.617740 6.144468 12.905847 20 C 5.219846 3.514568 3.596663 5.047571 12.119343 21 C 5.778968 4.610837 3.773816 2.380552 9.932646 22 C 6.747533 5.846831 4.852251 1.340981 8.902510 23 C 8.463142 7.976133 6.813699 2.306193 7.773494 24 C 8.873775 8.027905 7.003424 1.340566 6.860257 25 C 10.295922 9.336176 8.366771 2.437849 5.388878 26 C 11.288311 10.500012 9.450639 3.718207 4.831660 27 C 12.607699 11.722595 10.718335 4.859629 3.508417 28 C 13.019379 11.909311 11.021266 5.061035 2.592654 29 C 12.176147 10.902691 10.113544 4.215834 3.511086 30 C 10.807253 9.581276 8.762865 2.830762 4.832779 31 C 14.423263 13.260758 12.403331 6.459203 1.162675 32 H 2.151918 2.099601 3.123988 8.971567 16.450785 33 H 2.150458 3.234708 2.134578 6.585153 14.007599 34 H 4.301517 4.215465 3.689489 5.782260 13.141315 35 H 6.755903 5.622193 6.072544 7.774293 14.327571 36 H 6.288581 4.768534 4.187150 2.556004 9.727479 37 H 9.178046 8.872146 7.658025 3.343205 7.712819 38 H 11.132133 10.557954 9.423594 4.077960 5.630332 39 H 13.402796 12.626088 11.574110 5.823226 3.489778 40 H 12.676637 11.249671 10.566268 4.853723 3.493931 41 H 10.216814 8.837605 8.124598 2.467147 5.651794 42 H 4.205836 2.496010 2.051618 4.782146 11.988586 43 H 3.978650 3.229942 2.077292 4.560200 11.823858 11 12 13 14 15 11 C 0.000000 12 C 2.088643 0.000000 13 C 3.467470 2.520123 0.000000 14 C 4.330996 3.272022 1.549288 0.000000 15 C 4.198330 3.790228 2.563968 1.567075 0.000000 16 C 4.360982 3.989401 3.595587 2.568466 1.398672 17 C 4.867316 4.995324 4.741026 3.841130 2.401438 18 C 5.271151 5.755885 5.125827 4.371778 2.804710 19 C 5.096677 5.585612 4.445142 3.858668 2.417460 20 C 4.556087 4.672675 3.168338 2.590226 1.396021 21 C 5.682839 4.649854 2.496910 1.477425 2.430267 22 C 6.840441 5.523352 3.571513 2.570120 3.619535 23 C 8.826449 7.176194 5.632725 4.735198 5.849599 24 C 9.030526 7.606335 5.681746 4.794667 5.765555 25 C 10.394006 9.031122 7.000693 6.163553 7.040018 26 C 11.499848 9.996868 8.119387 7.298841 8.250250 27 C 12.766315 11.319953 9.355074 8.558420 9.445869 28 C 13.034502 11.762891 9.615557 8.842067 9.598025 29 C 12.076384 10.961168 8.697432 7.937195 8.585904 30 C 10.733269 9.591402 7.356560 6.563747 7.255475 31 C 14.408082 13.170685 10.987873 10.236572 10.951697 32 H 1.081690 3.132760 4.454916 5.288782 4.951626 33 H 3.148936 1.080258 2.850879 3.381174 4.184418 34 H 4.498707 3.754905 3.828695 2.794794 2.179711 35 H 6.069422 6.719956 6.201826 5.455666 3.889038 36 H 5.965899 5.261097 2.902423 2.194490 2.670857 37 H 9.649896 7.891502 6.543900 5.680932 6.811713 38 H 11.470456 9.829990 8.162517 7.346190 8.389861 39 H 13.631994 12.102793 10.235036 9.446165 10.378047 40 H 12.468774 11.503340 9.150337 8.430653 8.956758 41 H 10.031589 9.051914 6.722838 5.951953 6.518934 42 H 3.743885 3.333981 1.087955 2.176915 2.831314 43 H 4.104697 2.768087 1.092869 2.153076 3.496324 16 17 18 19 20 16 C 0.000000 17 C 1.387574 0.000000 18 C 2.433671 1.397488 0.000000 19 C 2.785680 2.384827 1.380368 0.000000 20 C 2.398508 2.733324 2.382993 1.367294 0.000000 21 C 3.548490 4.682998 4.984716 4.266948 2.996346 22 C 4.494266 5.664267 6.084935 5.479676 4.291111 23 C 6.438010 7.627470 8.225964 7.783759 6.662832 24 C 6.545627 7.628127 7.995301 7.386979 6.304987 25 C 7.850397 8.843204 9.089734 8.421902 7.417530 26 C 8.971500 9.999830 10.339898 9.741537 8.729531 27 C 10.196880 11.162047 11.410790 10.769335 9.813587 28 C 10.435581 11.299844 11.377660 10.643521 9.768283 29 C 9.495704 10.296507 10.259680 9.454668 8.620337 30 C 8.170332 9.028864 9.060622 8.273058 7.370250 31 C 11.795151 12.611237 12.627514 11.874505 11.051549 32 H 5.017425 5.265584 5.523326 5.421011 5.115251 33 H 4.317562 5.466082 6.372929 6.252719 5.256445 34 H 1.083467 2.129440 3.399285 3.867630 3.399505 35 H 3.399726 2.143750 1.089501 2.175443 3.386747 36 H 3.947094 4.862309 4.853026 3.900149 2.688315 37 H 7.295033 8.489689 9.167053 8.796018 7.691148 38 H 9.015545 10.111991 10.590453 10.079961 9.026032 39 H 11.077882 12.066840 12.376128 11.777199 10.810766 40 H 9.911953 10.615362 10.437956 9.569557 8.825475 41 H 7.505688 8.296605 8.214619 7.353661 6.488775 42 H 4.063203 5.021665 5.108966 4.182828 2.927374 43 H 4.460789 5.698672 6.167450 5.494464 4.181936 21 22 23 24 25 21 C 0.000000 22 C 1.383641 0.000000 23 C 3.796701 2.428546 0.000000 24 C 3.532324 2.226114 1.401924 0.000000 25 C 4.809549 3.607079 2.553887 1.471631 0.000000 26 C 6.029057 4.733763 3.021360 2.509165 1.401777 27 C 7.226908 5.990810 4.406409 3.778544 2.422305 28 C 7.420466 6.334861 5.219914 4.267633 2.796225 29 C 6.474353 5.549948 4.971430 3.758440 2.422630 30 C 5.108218 4.165322 3.795483 2.479390 1.402376 31 C 8.800221 7.748953 6.624636 5.697591 4.226204 32 H 6.612065 7.821797 9.865729 10.025126 11.369221 33 H 4.659060 5.284433 6.623807 7.226905 8.671790 34 H 3.876760 4.599112 6.246675 6.584388 7.953815 35 H 6.016012 7.073237 9.160647 8.896447 9.928076 36 H 1.085070 2.090016 4.463336 3.872151 4.928371 37 H 4.843029 3.491353 1.081531 2.237451 2.942774 38 H 6.213754 4.850422 2.716376 2.747996 2.167406 39 H 8.162758 6.880388 5.060792 4.654960 3.405965 40 H 6.954297 6.190966 5.916837 4.626488 3.406743 41 H 4.476313 3.774752 4.069032 2.668836 2.149251 42 H 2.699581 3.897486 6.106946 5.914984 7.108517 43 H 2.770210 3.488544 5.219569 5.391052 6.704558 26 27 28 29 30 26 C 0.000000 27 C 1.386059 0.000000 28 C 2.411142 1.401706 0.000000 29 C 2.791952 2.429154 1.402245 0.000000 30 C 2.417672 2.791251 2.410622 1.385324 0.000000 31 C 3.717672 2.451163 1.429980 2.453136 3.718144 32 H 12.506586 13.756784 13.976605 12.974860 11.645936 33 H 9.523768 10.875033 11.434047 10.742524 9.373621 34 H 8.959958 10.240958 10.620420 9.794002 8.448561 35 H 11.173779 12.197837 12.110930 10.976695 9.833418 36 H 6.257018 7.328222 7.315954 6.221861 4.922988 37 H 2.889082 4.222971 5.271845 5.309150 4.319078 38 H 1.084639 2.129567 3.386369 3.876464 3.408607 39 H 2.148019 1.084435 2.158423 3.411169 3.875673 40 H 3.876529 3.411091 2.158819 1.084591 2.148007 41 H 3.396646 3.875329 3.396993 2.146451 1.084142 42 H 8.312872 9.462511 9.571986 8.551594 7.265135 43 H 7.714784 8.964557 9.322489 8.511451 7.186612 31 32 33 34 35 31 C 0.000000 32 H 15.336314 0.000000 33 H 12.852517 4.164724 0.000000 34 H 12.007017 5.227974 3.859040 0.000000 35 H 13.316643 6.175841 7.359134 4.266136 0.000000 36 H 8.632955 6.801006 5.439492 4.512277 5.830698 37 H 6.603974 10.704588 7.233408 6.994564 10.085986 38 H 4.578829 12.506913 9.253285 8.874333 11.453462 39 H 2.672994 14.641579 11.592013 11.053711 13.164248 40 H 2.675687 13.317161 11.371731 10.310901 11.096438 41 H 4.596650 10.898614 8.945895 7.898213 8.974371 42 H 10.894754 4.586015 3.833288 4.531003 6.147095 43 H 10.696683 5.132052 2.763790 4.513734 7.250741 36 37 38 39 40 36 H 0.000000 37 H 5.541786 0.000000 38 H 6.614005 2.217522 0.000000 39 H 8.329990 4.665464 2.451830 0.000000 40 H 6.544007 6.334311 4.961005 4.305877 0.000000 41 H 4.112145 4.802417 4.302584 4.959761 2.479378 42 H 2.678940 7.081660 8.486285 10.395721 8.888309 43 H 3.316438 6.049704 7.677410 9.786825 9.042414 41 42 43 41 H 0.000000 42 H 6.525209 0.000000 43 H 6.673749 1.782281 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149781 0.0583448 0.0552109 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4231402330 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-76523.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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2845. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2036 745. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2845. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2036 745. Error on total polarization charges = 0.00859 SCF Done: E(RAPF) = -1753.54146661 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000392 0.000000024 0.000000117 2 9 -0.000001178 -0.000000437 0.000000540 3 9 -0.000000675 0.000000042 -0.000000202 4 8 -0.000000279 0.000000002 -0.000000076 5 1 -0.000000190 -0.000000094 0.000000141 6 7 -0.000000979 0.000000127 -0.000000642 7 7 -0.000001030 0.000000133 -0.000000609 8 7 -0.000000704 0.000000169 -0.000000588 9 7 0.000000401 -0.000000050 0.000000029 10 7 0.000001795 0.000000026 0.000000443 11 6 -0.000001181 0.000000207 -0.000000643 12 6 -0.000000710 0.000000194 -0.000000508 13 6 -0.000000461 0.000000161 -0.000000460 14 6 -0.000000321 0.000000034 -0.000000161 15 6 -0.000000596 -0.000000197 0.000000117 16 6 -0.000000791 -0.000000195 0.000000178 17 6 -0.000001074 -0.000000370 0.000000352 18 6 -0.000001254 -0.000000399 0.000000290 19 6 -0.000001074 0.000000077 0.000000136 20 6 -0.000000839 -0.000000187 -0.000000049 21 6 -0.000000151 0.000000010 -0.000000069 22 6 0.000000198 0.000000068 0.000000070 23 6 0.000000766 0.000000067 0.000000087 24 6 0.000000707 0.000000050 0.000000108 25 6 0.000000938 0.000000029 0.000000194 26 6 0.000001280 0.000000034 0.000000226 27 6 0.000001483 0.000000023 0.000000352 28 6 0.000001392 0.000000008 0.000000304 29 6 0.000001064 0.000000046 0.000000249 30 6 0.000000849 -0.000000018 0.000000182 31 6 0.000001613 0.000000039 0.000000435 32 1 -0.000001434 0.000000148 -0.000000718 33 1 -0.000000484 0.000000185 -0.000000501 34 1 -0.000000687 -0.000000209 0.000000268 35 1 -0.000001423 -0.000000408 0.000000464 36 1 -0.000000208 0.000000025 -0.000000140 37 1 0.000000967 0.000000055 0.000000183 38 1 0.000001337 0.000000062 0.000000278 39 1 0.000001732 0.000000050 0.000000384 40 1 0.000000982 0.000000003 0.000000261 41 1 0.000000583 0.000000003 0.000000159 42 1 -0.000000517 0.000000198 -0.000000580 43 1 -0.000000242 0.000000266 -0.000000599 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001795 RMS 0.000000604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000165 RMS 0.000000030 Search for a local minimum. Step number 50 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 50 DE= -4.55D-13 DEPred=-5.34D-12 R= 8.51D-02 Trust test= 8.51D-02 RLast= 1.57D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00055 0.00308 0.00469 0.00621 0.00896 Eigenvalues --- 0.01183 0.01488 0.01532 0.01697 0.01785 Eigenvalues --- 0.01820 0.01854 0.01923 0.02018 0.02064 Eigenvalues --- 0.02067 0.02084 0.02127 0.02132 0.02155 Eigenvalues --- 0.02170 0.02173 0.02201 0.02208 0.02215 Eigenvalues --- 0.02304 0.02367 0.02404 0.02476 0.02512 Eigenvalues --- 0.02542 0.03872 0.04702 0.04796 0.05477 Eigenvalues --- 0.05809 0.06165 0.06574 0.07179 0.07402 Eigenvalues --- 0.07743 0.08355 0.09428 0.12204 0.12648 Eigenvalues --- 0.15091 0.15701 0.15874 0.15915 0.15951 Eigenvalues --- 0.15992 0.16003 0.16006 0.16027 0.16093 Eigenvalues --- 0.16220 0.16584 0.18878 0.20400 0.22037 Eigenvalues --- 0.22661 0.22950 0.23178 0.23530 0.23756 Eigenvalues --- 0.23913 0.24306 0.24432 0.24754 0.24924 Eigenvalues --- 0.25057 0.25178 0.25369 0.25805 0.26065 Eigenvalues --- 0.27320 0.28450 0.31848 0.33127 0.34238 Eigenvalues --- 0.34393 0.34695 0.34959 0.35198 0.35304 Eigenvalues --- 0.35345 0.35364 0.35446 0.35547 0.35717 Eigenvalues --- 0.35819 0.35924 0.36276 0.36697 0.39742 Eigenvalues --- 0.39753 0.40337 0.41189 0.41708 0.42387 Eigenvalues --- 0.42983 0.43560 0.44598 0.45407 0.45522 Eigenvalues --- 0.46232 0.46495 0.46715 0.46933 0.48621 Eigenvalues --- 0.49208 0.50518 0.51364 0.51662 0.52141 Eigenvalues --- 0.53331 0.54182 0.54223 0.55569 0.56784 Eigenvalues --- 0.59863 0.66175 1.26276 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-1.07866598D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.96868 0.03132 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001363 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35171 -0.00000 -0.00000 -0.00000 -0.00000 3.35171 R2 3.19143 -0.00000 -0.00000 -0.00000 -0.00000 3.19143 R3 2.54395 0.00000 0.00000 -0.00000 -0.00000 2.54395 R4 2.58843 0.00000 0.00000 0.00000 0.00000 2.58843 R5 1.82716 -0.00000 -0.00000 -0.00000 -0.00000 1.82715 R6 2.66266 0.00000 -0.00000 -0.00000 -0.00000 2.66266 R7 2.56906 0.00000 0.00000 0.00000 0.00000 2.56906 R8 2.49480 0.00000 0.00000 0.00000 0.00000 2.49480 R9 2.55550 -0.00000 -0.00000 -0.00000 -0.00000 2.55550 R10 2.49586 -0.00000 -0.00000 -0.00000 -0.00000 2.49586 R11 2.54658 -0.00000 -0.00000 -0.00000 -0.00000 2.54658 R12 2.72388 0.00000 0.00000 0.00000 0.00000 2.72388 R13 2.53409 -0.00000 -0.00000 -0.00000 -0.00000 2.53409 R14 2.53330 -0.00000 -0.00000 -0.00000 -0.00000 2.53330 R15 2.19714 -0.00000 0.00000 0.00000 0.00000 2.19714 R16 2.04410 0.00000 0.00000 0.00000 0.00000 2.04410 R17 2.04139 -0.00000 -0.00000 -0.00000 -0.00000 2.04139 R18 2.92773 -0.00000 -0.00000 -0.00000 -0.00000 2.92773 R19 2.05594 -0.00000 -0.00000 -0.00000 -0.00000 2.05594 R20 2.06522 -0.00000 -0.00000 -0.00000 -0.00000 2.06522 R21 2.96134 -0.00000 -0.00000 0.00000 0.00000 2.96134 R22 2.79193 -0.00000 -0.00000 -0.00000 -0.00000 2.79193 R23 2.64311 0.00000 0.00000 0.00000 0.00000 2.64311 R24 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R25 2.62214 -0.00000 -0.00000 -0.00000 -0.00000 2.62214 R26 2.04746 -0.00000 0.00000 0.00000 0.00000 2.04746 R27 2.64087 0.00000 0.00000 0.00000 0.00000 2.64087 R28 2.60852 0.00000 0.00000 0.00000 0.00000 2.60852 R29 2.05886 0.00000 0.00000 0.00000 0.00000 2.05886 R30 2.58381 0.00000 0.00000 0.00000 0.00000 2.58381 R31 2.61470 -0.00000 -0.00000 0.00000 0.00000 2.61470 R32 2.05049 -0.00000 -0.00000 0.00000 0.00000 2.05049 R33 2.64925 -0.00000 -0.00000 -0.00000 -0.00000 2.64925 R34 2.04380 -0.00000 -0.00000 -0.00000 -0.00000 2.04380 R35 2.78098 -0.00000 -0.00000 -0.00000 -0.00000 2.78098 R36 2.64897 -0.00000 -0.00000 -0.00000 -0.00000 2.64897 R37 2.65011 -0.00000 -0.00000 -0.00000 -0.00000 2.65011 R38 2.61927 0.00000 0.00000 0.00000 0.00000 2.61927 R39 2.04967 -0.00000 -0.00000 -0.00000 -0.00000 2.04967 R40 2.64884 0.00000 -0.00000 0.00000 0.00000 2.64884 R41 2.04929 -0.00000 -0.00000 -0.00000 -0.00000 2.04929 R42 2.64986 0.00000 0.00000 0.00000 0.00000 2.64986 R43 2.70227 0.00000 0.00000 0.00000 0.00000 2.70227 R44 2.61788 0.00000 0.00000 0.00000 0.00000 2.61788 R45 2.04958 -0.00000 -0.00000 -0.00000 -0.00000 2.04958 R46 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 A1 1.55408 -0.00000 -0.00000 -0.00000 -0.00000 1.55408 A2 1.90395 0.00000 0.00000 0.00000 0.00000 1.90395 A3 1.78736 -0.00000 -0.00000 -0.00000 -0.00000 1.78736 A4 1.78522 0.00000 0.00000 -0.00000 -0.00000 1.78522 A5 1.91534 0.00000 -0.00000 0.00000 0.00000 1.91534 A6 2.11169 -0.00000 0.00000 0.00000 0.00000 2.11169 A7 2.25562 -0.00000 -0.00000 -0.00000 -0.00000 2.25562 A8 1.95879 -0.00000 -0.00000 -0.00000 -0.00000 1.95879 A9 2.01111 -0.00000 0.00000 0.00000 0.00000 2.01111 A10 2.15108 -0.00000 -0.00000 -0.00000 -0.00000 2.15108 A11 2.12097 0.00000 0.00000 0.00000 0.00000 2.12097 A12 1.92573 0.00000 0.00000 0.00000 0.00000 1.92573 A13 2.21571 0.00000 0.00000 0.00000 0.00000 2.21571 A14 2.14175 -0.00000 -0.00000 -0.00000 -0.00000 2.14175 A15 1.96064 -0.00000 -0.00000 -0.00000 -0.00000 1.96064 A16 1.87779 0.00000 0.00000 0.00000 0.00000 1.87780 A17 1.90825 0.00000 -0.00000 -0.00000 -0.00000 1.90825 A18 1.92050 0.00000 0.00000 0.00000 0.00000 1.92050 A19 1.88329 0.00000 0.00000 0.00000 0.00000 1.88329 A20 1.91325 -0.00000 -0.00000 -0.00000 -0.00000 1.91325 A21 1.83657 -0.00000 0.00000 0.00000 0.00000 1.83657 A22 1.95189 0.00000 0.00000 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-0.00000 -0.00000 -0.00445 D95 -0.00100 -0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D96 3.14129 -0.00000 -0.00000 -0.00000 -0.00000 3.14129 D97 3.13878 0.00000 -0.00000 0.00000 0.00000 3.13878 D98 -0.00211 -0.00000 -0.00000 -0.00000 -0.00000 -0.00211 D99 0.00127 0.00000 0.00000 0.00000 0.00000 0.00127 D100 -3.14101 -0.00000 -0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D102 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D103 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D104 3.14086 -0.00000 -0.00000 -0.00000 -0.00000 3.14086 D105 -3.14048 0.00000 0.00000 0.00000 0.00000 -3.14048 D106 -0.00004 -0.00000 -0.00000 -0.00000 -0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-2.252907D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189135 5.348774 7.722802 2 9 0 -0.345443 7.423368 1.452425 3 9 0 2.948275 10.165690 4.809971 4 8 0 2.718549 5.927426 5.037920 5 1 0 1.770816 5.741463 4.992159 6 7 0 5.181578 6.079632 1.631555 7 7 0 4.919065 8.144135 2.521554 8 7 0 4.750294 7.192606 3.467520 9 7 0 1.878822 7.720682 8.749004 10 7 0 -0.095712 9.158465 15.950896 11 6 0 5.175226 7.425981 1.443120 12 6 0 4.906187 5.971966 2.918210 13 6 0 4.411846 7.545792 4.823392 14 6 0 2.910791 7.319997 5.133461 15 6 0 2.010855 8.103650 4.117721 16 6 0 1.194629 7.402366 3.224267 17 6 0 0.434500 8.112689 2.306112 18 6 0 0.408997 9.509899 2.294836 19 6 0 1.248550 10.186702 3.156524 20 6 0 2.045481 9.496289 4.026998 21 6 0 2.558678 7.840119 6.470724 22 6 0 2.200629 7.117794 7.595229 23 6 0 1.755486 5.497123 9.348257 24 6 0 1.636429 6.840597 9.730743 25 6 0 1.267196 7.315451 11.073828 26 6 0 1.078079 6.427462 12.141858 27 6 0 0.727414 6.897146 13.397880 28 6 0 0.560989 8.273578 13.604073 29 6 0 0.750014 9.170869 12.543210 30 6 0 1.100069 8.690663 11.291816 31 6 0 0.198886 8.761903 14.898392 32 1 0 5.370837 7.891884 0.486708 33 1 0 4.811337 5.058998 3.487814 34 1 0 1.176817 6.319827 3.183109 35 1 0 -0.311579 10.012470 1.650472 36 1 0 2.570877 8.917492 6.599153 37 1 0 1.598823 4.614576 9.953464 38 1 0 1.207599 5.359286 12.005233 39 1 0 0.583316 6.205099 14.220259 40 1 0 0.621193 10.235507 12.705347 41 1 0 1.247675 9.376697 10.465418 42 1 0 4.667951 8.593803 4.963850 43 1 0 4.993845 6.930081 5.513712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.074296 0.000000 3 F 5.680102 5.444449 0.000000 4 O 2.797089 4.947895 4.250603 0.000000 5 H 2.790270 4.453883 4.581855 0.966889 0.000000 6 N 6.825845 5.690841 5.637893 4.206305 4.800137 7 N 6.505348 5.420109 3.634220 4.011006 4.667783 8 N 5.297800 5.484560 3.726751 2.862661 3.647963 9 N 2.602946 7.633859 4.757917 4.206310 4.247688 10 N 9.350711 14.604060 11.593126 11.724023 11.629864 11 C 7.257130 5.520678 4.878628 4.604728 5.198393 12 C 5.554714 5.642226 4.999950 3.046460 3.766291 13 C 4.263087 5.831828 3.001015 2.352103 3.202987 14 C 3.333346 4.915666 2.864266 1.409021 1.952250 15 C 4.540675 3.621978 2.368539 2.466485 2.530254 16 C 5.044116 2.347698 3.636715 2.790542 2.493198 17 C 6.329179 1.346201 4.099170 4.177922 3.824043 18 C 7.067296 2.373278 3.633717 5.068793 4.830240 19 C 6.718716 3.616736 2.371370 4.882825 4.837610 20 C 5.557112 4.079454 1.369738 3.769850 3.886605 21 C 2.812660 5.812997 2.884124 2.395178 2.685375 22 C 1.773651 6.656568 4.195987 2.867934 2.975735 23 C 1.688834 8.394551 6.619237 4.437528 4.362972 24 C 2.561805 8.532174 6.082038 4.901781 4.866245 25 C 3.993390 9.756211 7.084193 6.361228 6.302204 26 C 4.682527 10.829692 8.439701 7.308016 7.215862 27 C 6.061401 12.005075 9.453453 8.648346 8.548709 28 C 6.767177 12.215033 9.306743 9.139938 9.057613 29 C 6.317896 11.280926 8.100926 8.409782 8.355910 30 C 5.009206 10.025426 6.899702 7.026106 6.988087 31 C 8.191436 13.523387 10.550166 10.564652 10.475089 32 H 8.303716 5.816182 5.452486 5.622034 6.154962 33 H 4.989493 6.027059 5.594409 2.745316 3.460287 34 H 4.751479 2.555454 4.536012 2.443613 1.989976 35 H 8.054615 2.596886 4.542308 6.110979 5.809022 36 H 3.760860 6.101323 2.213955 3.376352 3.648245 37 H 2.421439 9.161722 7.687094 5.209600 5.090580 38 H 4.393488 10.864351 8.826283 7.151867 7.046026 39 H 6.747510 12.859407 10.480116 9.431419 9.315736 40 H 7.152926 11.639191 8.231473 9.041455 9.000630 41 H 4.963109 9.358823 5.958073 6.596869 6.591295 42 H 4.928139 6.231705 2.334908 3.303819 4.065715 43 H 3.904741 6.726469 3.892143 2.531534 3.474585 6 7 8 9 10 6 N 0.000000 7 N 2.263444 0.000000 8 N 2.189859 1.352310 0.000000 9 N 8.016191 6.942876 6.034757 0.000000 10 N 15.568317 14.370946 13.534513 7.604818 0.000000 11 C 1.359486 1.320751 2.081640 8.020540 15.532542 12 C 1.320194 2.208125 1.347593 6.798610 14.318648 13 C 3.595822 2.431820 1.441415 4.675171 12.113634 14 C 4.354115 3.396237 2.485027 3.781224 11.376991 15 C 4.509007 3.317691 2.959271 4.648965 12.065417 16 C 4.492451 3.862053 3.570144 5.576035 12.911853 17 C 5.207984 4.489847 4.563058 6.614423 13.695068 18 C 5.914745 4.717778 5.058843 6.856965 13.669901 19 C 5.887466 4.248288 4.617742 6.144455 12.905823 20 C 5.219846 3.514565 3.596662 5.047564 12.119331 21 C 5.778968 4.610835 3.773816 2.380552 9.932647 22 C 6.747536 5.846833 4.852254 1.340981 8.902510 23 C 8.463150 7.976138 6.813707 2.306193 7.773493 24 C 8.873781 8.027909 7.003430 1.340566 6.860257 25 C 10.295929 9.336180 8.366779 2.437849 5.388878 26 C 11.288319 10.500019 9.450648 3.718207 4.831660 27 C 12.607708 11.722602 10.718344 4.859629 3.508417 28 C 13.019387 11.909317 11.021274 5.061035 2.592654 29 C 12.176154 10.902696 10.113551 4.215834 3.511086 30 C 10.807258 9.581280 8.762872 2.830762 4.832779 31 C 14.423271 13.260764 12.403340 6.459203 1.162675 32 H 2.151918 2.099601 3.123988 8.971567 16.450790 33 H 2.150458 3.234708 2.134578 6.585160 14.007611 34 H 4.301526 4.215468 3.689495 5.782248 13.141293 35 H 6.755912 5.622197 6.072549 7.774272 14.327527 36 H 6.288579 4.768530 4.187149 2.556004 9.727480 37 H 9.178055 8.872152 7.658034 3.343205 7.712818 38 H 11.132142 10.557961 9.423603 4.077960 5.630332 39 H 13.402806 12.626095 11.574121 5.823226 3.489778 40 H 12.676643 11.249675 10.566275 4.853724 3.493932 41 H 10.216818 8.837607 8.124603 2.467147 5.651794 42 H 4.205836 2.496011 2.051618 4.782151 11.988599 43 H 3.978649 3.229943 2.077292 4.560211 11.823878 11 12 13 14 15 11 C 0.000000 12 C 2.088643 0.000000 13 C 3.467470 2.520123 0.000000 14 C 4.330995 3.272022 1.549288 0.000000 15 C 4.198330 3.790231 2.563969 1.567075 0.000000 16 C 4.360986 3.989408 3.595589 2.568467 1.398672 17 C 4.867321 4.995332 4.741029 3.841130 2.401438 18 C 5.271156 5.755891 5.125829 4.371778 2.804710 19 C 5.096678 5.585615 4.445144 3.858669 2.417461 20 C 4.556084 4.672676 3.168338 2.590226 1.396021 21 C 5.682837 4.649855 2.496911 1.477425 2.430264 22 C 6.840443 5.523357 3.571518 2.570120 3.619529 23 C 8.826455 7.176204 5.632734 4.735198 5.849590 24 C 9.030530 7.606343 5.681755 4.794667 5.765546 25 C 10.394011 9.031131 7.000702 6.163553 7.040008 26 C 11.499854 9.996878 8.119397 7.298841 8.250239 27 C 12.766322 11.319964 9.355085 8.558420 9.445857 28 C 13.034508 11.762901 9.615567 8.842068 9.598014 29 C 12.076388 10.961176 8.697441 7.937195 8.585892 30 C 10.733273 9.591409 7.356569 6.563747 7.255464 31 C 14.408088 13.170695 10.987884 10.236572 10.951685 32 H 1.081690 3.132760 4.454916 5.288780 4.951624 33 H 3.148936 1.080258 2.850879 3.381176 4.184422 34 H 4.498713 3.754914 3.828699 2.794795 2.179711 35 H 6.069428 6.719964 6.201828 5.455666 3.889038 36 H 5.965896 5.261096 2.902422 2.194490 2.670855 37 H 9.649902 7.891513 6.543910 5.680932 6.811703 38 H 11.470463 9.830001 8.162527 7.346190 8.389851 39 H 13.632001 12.102804 10.235047 9.446165 10.378036 40 H 12.468778 11.503348 9.150346 8.430654 8.956746 41 H 10.031591 9.051920 6.722846 5.951953 6.518923 42 H 3.743885 3.333981 1.087955 2.176915 2.831315 43 H 4.104697 2.768086 1.092869 2.153076 3.496324 16 17 18 19 20 16 C 0.000000 17 C 1.387574 0.000000 18 C 2.433671 1.397488 0.000000 19 C 2.785681 2.384828 1.380368 0.000000 20 C 2.398508 2.733324 2.382992 1.367295 0.000000 21 C 3.548485 4.682993 4.984711 4.266945 2.996343 22 C 4.494255 5.664255 6.084922 5.479667 4.291105 23 C 6.437994 7.627450 8.225944 7.783745 6.662824 24 C 6.545610 7.628106 7.995279 7.386964 6.304978 25 C 7.850378 8.843179 9.089709 8.421884 7.417520 26 C 8.971480 9.999804 10.339871 9.741518 8.729520 27 C 10.196859 11.162018 11.410760 10.769314 9.813576 28 C 10.435559 11.299815 11.377629 10.643499 9.768271 29 C 9.495683 10.296478 10.259649 9.454646 8.620325 30 C 8.170313 9.028838 9.060595 8.273038 7.370239 31 C 11.795129 12.611206 12.627481 11.874482 11.051537 32 H 5.017427 5.265588 5.523329 5.421011 5.115248 33 H 4.317570 5.466092 6.372937 6.252724 5.256447 34 H 1.083468 2.129439 3.399285 3.867631 3.399505 35 H 3.399725 2.143750 1.089501 2.175443 3.386746 36 H 3.947090 4.862305 4.853021 3.900146 2.688313 37 H 7.295015 8.489666 9.167031 8.796003 7.691140 38 H 9.015526 10.111966 10.590428 10.079944 9.026023 39 H 11.077861 12.066811 12.376098 11.777178 10.810755 40 H 9.911933 10.615333 10.437925 9.569534 8.825463 41 H 7.505670 8.296580 8.214593 7.353642 6.488764 42 H 4.063206 5.021668 5.108969 4.182830 2.927375 43 H 4.460791 5.698674 6.167452 5.494466 4.181936 21 22 23 24 25 21 C 0.000000 22 C 1.383641 0.000000 23 C 3.796701 2.428545 0.000000 24 C 3.532324 2.226114 1.401924 0.000000 25 C 4.809549 3.607079 2.553887 1.471630 0.000000 26 C 6.029057 4.733763 3.021360 2.509165 1.401777 27 C 7.226908 5.990810 4.406409 3.778544 2.422305 28 C 7.420466 6.334861 5.219914 4.267633 2.796225 29 C 6.474353 5.549948 4.971429 3.758440 2.422630 30 C 5.108218 4.165322 3.795483 2.479390 1.402376 31 C 8.800221 7.748953 6.624635 5.697591 4.226204 32 H 6.612063 7.821797 9.865734 10.025129 11.369224 33 H 4.659062 5.284439 6.623819 7.226916 8.671801 34 H 3.876757 4.599103 6.246659 6.584373 7.953797 35 H 6.016005 7.073222 9.160623 8.896421 9.928045 36 H 1.085070 2.090016 4.463335 3.872151 4.928371 37 H 4.843028 3.491353 1.081531 2.237451 2.942774 38 H 6.213753 4.850422 2.716376 2.747995 2.167406 39 H 8.162758 6.880387 5.060792 4.654960 3.405965 40 H 6.954298 6.190966 5.916837 4.626488 3.406743 41 H 4.476314 3.774752 4.069031 2.668836 2.149251 42 H 2.699582 3.897491 6.106955 5.914992 7.108527 43 H 2.770212 3.488553 5.219585 5.391067 6.704574 26 27 28 29 30 26 C 0.000000 27 C 1.386059 0.000000 28 C 2.411142 1.401706 0.000000 29 C 2.791952 2.429154 1.402245 0.000000 30 C 2.417672 2.791251 2.410622 1.385324 0.000000 31 C 3.717672 2.451163 1.429980 2.453136 3.718144 32 H 12.506591 13.756789 13.976609 12.974863 11.645938 33 H 9.523780 10.875046 11.434059 10.742534 9.373631 34 H 8.959940 10.240938 10.620399 9.793983 8.448543 35 H 11.173746 12.197800 12.110892 10.976658 9.833384 36 H 6.257019 7.328223 7.315954 6.221862 4.922989 37 H 2.889082 4.222970 5.271845 5.309150 4.319077 38 H 1.084639 2.129567 3.386369 3.876464 3.408607 39 H 2.148019 1.084435 2.158423 3.411169 3.875673 40 H 3.876529 3.411091 2.158819 1.084591 2.148007 41 H 3.396646 3.875329 3.396993 2.146451 1.084142 42 H 8.312882 9.462523 9.571998 8.551604 7.265144 43 H 7.714801 8.964575 9.322507 8.511467 7.186628 31 32 33 34 35 31 C 0.000000 32 H 15.336319 0.000000 33 H 12.852530 4.164724 0.000000 34 H 12.006996 5.227978 3.859051 0.000000 35 H 13.316602 6.175848 7.359143 4.266135 0.000000 36 H 8.632956 6.801002 5.439492 4.512275 5.830692 37 H 6.603973 10.704593 7.233422 6.994546 10.085959 38 H 4.578829 12.506919 9.253298 8.874315 11.453432 39 H 2.672994 14.641585 11.592027 11.053691 13.164211 40 H 2.675687 13.317163 11.371741 10.310882 11.096399 41 H 4.596650 10.898615 8.945903 7.898196 8.974339 42 H 10.894766 4.586016 3.833287 4.531007 6.147098 43 H 10.696701 5.132053 2.763788 4.513737 7.250743 36 37 38 39 40 36 H 0.000000 37 H 5.541785 0.000000 38 H 6.614005 2.217522 0.000000 39 H 8.329990 4.665464 2.451830 0.000000 40 H 6.544008 6.334311 4.961005 4.305877 0.000000 41 H 4.112146 4.802416 4.302584 4.959761 2.479378 42 H 2.678938 7.081670 8.486295 10.395732 8.888319 43 H 3.316437 6.049722 7.677427 9.786844 9.042430 41 42 43 41 H 0.000000 42 H 6.525218 0.000000 43 H 6.673763 1.782281 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149777 0.0583449 0.0552110 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4234837310 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-76523.chk" B after Tr= 0.000004 -0.000002 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2877. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2801 1277. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2877. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1960 1843. Error on total polarization charges = 0.00859 SCF Done: E(RAPF) = -1753.54146661 A.U. after 4 cycles NFock= 4 Conv=0.60D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000415 0.000000058 0.000000059 2 9 -0.000001175 -0.000000427 0.000000534 3 9 -0.000000765 0.000000007 -0.000000249 4 8 -0.000000219 -0.000000005 -0.000000100 5 1 -0.000000217 -0.000000088 0.000000152 6 7 -0.000000991 0.000000188 -0.000000603 7 7 -0.000001011 0.000000170 -0.000000639 8 7 -0.000000690 0.000000158 -0.000000526 9 7 0.000000418 0.000000028 0.000000017 10 7 0.000001809 0.000000026 0.000000445 11 6 -0.000001163 0.000000138 -0.000000661 12 6 -0.000000711 0.000000160 -0.000000576 13 6 -0.000000448 0.000000173 -0.000000481 14 6 -0.000000459 0.000000066 -0.000000067 15 6 -0.000000658 -0.000000087 -0.000000014 16 6 -0.000000768 -0.000000193 0.000000230 17 6 -0.000001054 -0.000000279 0.000000371 18 6 -0.000001240 -0.000000389 0.000000292 19 6 -0.000001078 -0.000000163 0.000000149 20 6 -0.000000779 -0.000000135 -0.000000007 21 6 -0.000000121 0.000000007 -0.000000075 22 6 0.000000210 0.000000059 -0.000000087 23 6 0.000000748 -0.000000026 0.000000135 24 6 0.000000660 0.000000059 0.000000183 25 6 0.000000928 0.000000036 0.000000216 26 6 0.000001252 0.000000034 0.000000300 27 6 0.000001471 0.000000113 0.000000350 28 6 0.000001388 0.000000030 0.000000345 29 6 0.000001051 -0.000000027 0.000000320 30 6 0.000000832 0.000000028 0.000000209 31 6 0.000001637 -0.000000003 0.000000322 32 1 -0.000001423 0.000000150 -0.000000704 33 1 -0.000000481 0.000000180 -0.000000501 34 1 -0.000000675 -0.000000205 0.000000252 35 1 -0.000001390 -0.000000403 0.000000455 36 1 -0.000000208 0.000000003 -0.000000127 37 1 0.000000987 0.000000001 0.000000239 38 1 0.000001354 0.000000033 0.000000266 39 1 0.000001746 0.000000050 0.000000375 40 1 0.000000990 -0.000000004 0.000000253 41 1 0.000000593 0.000000010 0.000000133 42 1 -0.000000530 0.000000211 -0.000000579 43 1 -0.000000231 0.000000255 -0.000000606 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001809 RMS 0.000000603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000082 RMS 0.000000023 Search for a local minimum. Step number 51 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 51 DE= -2.32D-11 DEPred=-2.25D-12 R= 1.03D+01 Trust test= 1.03D+01 RLast= 2.75D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00056 0.00296 0.00473 0.00548 0.00882 Eigenvalues --- 0.01186 0.01509 0.01526 0.01701 0.01786 Eigenvalues --- 0.01817 0.01869 0.01896 0.02024 0.02064 Eigenvalues --- 0.02065 0.02086 0.02127 0.02132 0.02168 Eigenvalues --- 0.02172 0.02178 0.02201 0.02207 0.02238 Eigenvalues --- 0.02297 0.02368 0.02402 0.02473 0.02511 Eigenvalues --- 0.02540 0.03910 0.04710 0.04790 0.05494 Eigenvalues --- 0.05838 0.06300 0.06553 0.07170 0.07399 Eigenvalues --- 0.07767 0.08355 0.09415 0.12114 0.12724 Eigenvalues --- 0.15231 0.15750 0.15813 0.15906 0.15953 Eigenvalues --- 0.15989 0.16003 0.16005 0.16027 0.16090 Eigenvalues --- 0.16248 0.16568 0.18729 0.20895 0.22037 Eigenvalues --- 0.22660 0.22937 0.23173 0.23569 0.23748 Eigenvalues --- 0.23873 0.24273 0.24435 0.24748 0.24942 Eigenvalues --- 0.25063 0.25174 0.25405 0.25818 0.26127 Eigenvalues --- 0.27299 0.28473 0.31893 0.33187 0.34165 Eigenvalues --- 0.34401 0.34708 0.34961 0.35200 0.35315 Eigenvalues --- 0.35356 0.35375 0.35447 0.35547 0.35738 Eigenvalues --- 0.35824 0.35940 0.36377 0.36704 0.39733 Eigenvalues --- 0.40172 0.40906 0.41310 0.41780 0.42396 Eigenvalues --- 0.42955 0.43602 0.44548 0.45441 0.45570 Eigenvalues --- 0.46344 0.46472 0.46695 0.46852 0.48730 Eigenvalues --- 0.49229 0.50669 0.51493 0.51816 0.52167 Eigenvalues --- 0.53402 0.54243 0.54302 0.55449 0.56697 Eigenvalues --- 0.59866 0.65951 1.26342 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-1.05714193D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.64303246D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002461 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35171 -0.00000 0.00000 0.00000 0.00000 3.35171 R2 3.19143 0.00000 0.00000 0.00000 0.00000 3.19143 R3 2.54395 0.00000 0.00000 0.00000 0.00000 2.54395 R4 2.58843 -0.00000 0.00000 0.00000 0.00000 2.58843 R5 1.82715 -0.00000 0.00000 0.00000 0.00000 1.82716 R6 2.66266 -0.00000 0.00000 0.00000 0.00000 2.66266 R7 2.56906 -0.00000 0.00000 -0.00000 -0.00000 2.56906 R8 2.49480 -0.00000 0.00000 -0.00000 -0.00000 2.49480 R9 2.55550 0.00000 0.00000 0.00000 0.00000 2.55550 R10 2.49586 0.00000 0.00000 0.00000 0.00000 2.49586 R11 2.54658 0.00000 0.00000 0.00000 0.00000 2.54658 R12 2.72388 0.00000 0.00000 -0.00000 -0.00000 2.72388 R13 2.53409 0.00000 0.00000 0.00000 0.00000 2.53409 R14 2.53330 0.00000 0.00000 -0.00000 -0.00000 2.53330 R15 2.19714 -0.00000 0.00000 -0.00000 -0.00000 2.19714 R16 2.04410 -0.00000 0.00000 -0.00000 -0.00000 2.04410 R17 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92773 0.00000 0.00000 0.00000 0.00000 2.92773 R19 2.05594 0.00000 0.00000 0.00000 0.00000 2.05594 R20 2.06522 -0.00000 0.00000 -0.00000 -0.00000 2.06522 R21 2.96134 0.00000 0.00000 -0.00000 -0.00000 2.96134 R22 2.79193 -0.00000 0.00000 0.00000 0.00000 2.79193 R23 2.64311 -0.00000 0.00000 -0.00000 -0.00000 2.64311 R24 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R25 2.62214 0.00000 0.00000 0.00000 0.00000 2.62214 R26 2.04746 -0.00000 0.00000 -0.00000 -0.00000 2.04746 R27 2.64087 -0.00000 0.00000 -0.00000 -0.00000 2.64087 R28 2.60852 0.00000 0.00000 0.00000 0.00000 2.60852 R29 2.05886 0.00000 0.00000 -0.00000 -0.00000 2.05886 R30 2.58381 0.00000 0.00000 0.00000 0.00000 2.58381 R31 2.61470 -0.00000 0.00000 -0.00000 -0.00000 2.61470 R32 2.05049 -0.00000 0.00000 -0.00000 -0.00000 2.05049 R33 2.64925 0.00000 0.00000 0.00000 0.00000 2.64925 R34 2.04380 0.00000 0.00000 0.00000 0.00000 2.04380 R35 2.78098 0.00000 0.00000 0.00000 0.00000 2.78098 R36 2.64897 0.00000 0.00000 0.00000 0.00000 2.64897 R37 2.65011 -0.00000 0.00000 0.00000 0.00000 2.65011 R38 2.61927 -0.00000 0.00000 -0.00000 -0.00000 2.61927 R39 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R40 2.64884 -0.00000 0.00000 -0.00000 -0.00000 2.64884 R41 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 R42 2.64986 -0.00000 0.00000 -0.00000 -0.00000 2.64986 R43 2.70227 -0.00000 0.00000 -0.00000 -0.00000 2.70227 R44 2.61788 -0.00000 0.00000 -0.00000 -0.00000 2.61788 R45 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R46 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 A1 1.55408 0.00000 0.00000 0.00000 0.00000 1.55408 A2 1.90395 -0.00000 0.00000 -0.00000 -0.00000 1.90395 A3 1.78736 0.00000 0.00000 0.00000 0.00000 1.78736 A4 1.78522 0.00000 0.00000 0.00000 0.00000 1.78522 A5 1.91534 -0.00000 0.00000 -0.00000 -0.00000 1.91534 A6 2.11169 0.00000 0.00000 -0.00000 -0.00000 2.11169 A7 2.25562 0.00000 0.00000 0.00000 0.00000 2.25562 A8 1.95879 0.00000 0.00000 0.00000 0.00000 1.95879 A9 2.01111 -0.00000 0.00000 -0.00000 -0.00000 2.01111 A10 2.15108 0.00000 0.00000 0.00000 0.00000 2.15108 A11 2.12097 0.00000 0.00000 -0.00000 -0.00000 2.12097 A12 1.92573 0.00000 0.00000 -0.00000 -0.00000 1.92573 A13 2.21571 0.00000 0.00000 -0.00000 -0.00000 2.21571 A14 2.14175 -0.00000 0.00000 0.00000 0.00000 2.14175 A15 1.96064 0.00000 0.00000 0.00000 0.00000 1.96064 A16 1.87780 -0.00000 0.00000 -0.00000 -0.00000 1.87779 A17 1.90825 -0.00000 0.00000 -0.00000 -0.00000 1.90825 A18 1.92050 -0.00000 0.00000 -0.00000 -0.00000 1.92050 A19 1.88329 -0.00000 0.00000 0.00000 0.00000 1.88329 A20 1.91325 0.00000 0.00000 0.00000 0.00000 1.91325 A21 1.83657 0.00000 0.00000 -0.00000 -0.00000 1.83657 A22 1.95189 -0.00000 0.00000 -0.00000 -0.00000 1.95189 A23 1.95713 0.00000 0.00000 -0.00000 -0.00000 1.95713 A24 1.93242 -0.00000 0.00000 -0.00000 -0.00000 1.93242 A25 1.93987 -0.00000 0.00000 -0.00000 -0.00000 1.93987 A26 1.84811 0.00000 0.00000 0.00001 0.00001 1.84811 A27 2.09260 0.00000 0.00000 -0.00000 -0.00000 2.09260 A28 2.12556 -0.00000 0.00000 0.00000 0.00000 2.12556 A29 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 A30 2.07796 0.00000 0.00000 0.00000 0.00000 2.07796 A31 2.13509 -0.00000 0.00000 -0.00000 -0.00000 2.13509 A32 2.06842 -0.00000 0.00000 0.00000 0.00000 2.06842 A33 2.06561 0.00000 0.00000 -0.00000 -0.00000 2.06561 A34 2.09008 -0.00000 0.00000 -0.00000 -0.00000 2.09008 A35 2.12604 -0.00000 0.00000 0.00000 0.00000 2.12604 A36 2.06471 -0.00000 0.00000 -0.00000 -0.00000 2.06471 A37 2.06921 0.00000 0.00000 0.00000 0.00000 2.06921 A38 2.14753 -0.00000 0.00000 -0.00000 -0.00000 2.14753 A39 2.09941 -0.00000 0.00000 0.00000 0.00000 2.09941 A40 2.05638 0.00000 0.00000 0.00000 0.00000 2.05638 A41 2.09590 -0.00000 0.00000 -0.00000 -0.00000 2.09590 A42 2.13015 0.00000 0.00000 -0.00000 -0.00000 2.13015 A43 2.23128 0.00000 0.00000 -0.00000 -0.00000 2.23128 A44 2.04205 -0.00000 0.00000 0.00000 0.00000 2.04205 A45 2.00983 -0.00000 0.00000 0.00000 0.00000 2.00983 A46 1.96597 -0.00000 0.00000 -0.00000 -0.00000 1.96597 A47 2.19053 0.00000 0.00000 0.00000 0.00000 2.19053 A48 2.12545 -0.00000 0.00000 -0.00000 -0.00000 2.12545 A49 1.94827 -0.00000 0.00000 -0.00000 -0.00000 1.94827 A50 2.09913 0.00000 0.00000 0.00000 0.00000 2.09913 A51 2.23575 0.00000 0.00000 -0.00000 -0.00000 2.23575 A52 1.99761 -0.00000 0.00000 0.00000 0.00000 1.99761 A53 2.09658 0.00000 0.00000 0.00000 0.00000 2.09658 A54 2.18894 0.00000 0.00000 -0.00000 -0.00000 2.18894 A55 2.12328 0.00000 0.00000 -0.00000 -0.00000 2.12328 A56 2.08081 -0.00000 0.00000 -0.00000 -0.00000 2.08081 A57 2.07910 -0.00000 0.00000 0.00000 0.00000 2.07910 A58 2.10587 -0.00000 0.00000 -0.00000 -0.00000 2.10587 A59 2.10805 -0.00000 0.00000 -0.00000 -0.00000 2.10805 A60 2.06926 0.00000 0.00000 0.00000 0.00000 2.06926 A61 2.08989 0.00000 0.00000 0.00000 0.00000 2.08989 A62 2.09968 -0.00000 0.00000 -0.00000 -0.00000 2.09968 A63 2.09362 0.00000 0.00000 -0.00000 -0.00000 2.09362 A64 2.09562 0.00000 0.00000 0.00000 0.00000 2.09562 A65 2.09272 -0.00000 0.00000 -0.00000 -0.00000 2.09272 A66 2.09484 -0.00000 0.00000 -0.00000 -0.00000 2.09484 A67 2.08939 0.00000 0.00000 0.00000 0.00000 2.08939 A68 2.09326 -0.00000 0.00000 0.00000 0.00000 2.09326 A69 2.10054 -0.00000 0.00000 -0.00000 -0.00000 2.10054 A70 2.10651 -0.00000 0.00000 -0.00000 -0.00000 2.10651 A71 2.07810 -0.00000 0.00000 -0.00000 -0.00000 2.07810 A72 2.09858 0.00000 0.00000 0.00000 0.00000 2.09858 A73 3.14116 0.00000 0.00000 0.00000 0.00000 3.14117 A74 3.14139 0.00000 0.00000 0.00000 0.00000 3.14140 D1 -0.00601 -0.00000 0.00000 -0.00000 -0.00000 -0.00601 D2 3.08279 -0.00000 0.00000 -0.00000 -0.00000 3.08279 D3 0.00033 -0.00000 0.00000 0.00000 0.00000 0.00033 D4 3.13427 0.00000 0.00000 0.00000 0.00000 3.13427 D5 -2.88653 -0.00000 0.00000 -0.00001 -0.00001 -2.88654 D6 -0.78742 -0.00000 0.00000 -0.00001 -0.00001 -0.78743 D7 1.28560 0.00000 0.00000 -0.00000 -0.00000 1.28559 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0.00000 0.00000 0.01023 D27 -3.08082 0.00000 0.00000 0.00000 0.00000 -3.08081 D28 -0.01016 -0.00000 0.00000 -0.00000 -0.00000 -0.01016 D29 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D30 1.13873 -0.00000 0.00000 -0.00000 -0.00000 1.13872 D31 -0.97318 0.00000 0.00000 0.00000 0.00000 -0.97318 D32 -3.02213 -0.00000 0.00000 -0.00000 -0.00000 -3.02214 D33 -3.05283 0.00000 0.00000 -0.00000 -0.00000 -3.05283 D34 1.11845 0.00000 0.00000 0.00000 0.00000 1.11845 D35 -0.93050 -0.00000 0.00000 -0.00000 -0.00000 -0.93051 D36 -0.96598 -0.00000 0.00000 -0.00000 -0.00000 -0.96598 D37 -3.07789 0.00000 0.00000 0.00000 0.00000 -3.07789 D38 1.15634 -0.00000 0.00000 -0.00000 -0.00000 1.15634 D39 -0.04640 -0.00000 0.00000 -0.00001 -0.00001 -0.04641 D40 -3.13060 0.00000 0.00000 -0.00000 -0.00000 -3.13060 D41 1.99574 -0.00000 0.00000 -0.00001 -0.00001 1.99573 D42 -1.08846 -0.00000 0.00000 -0.00000 -0.00000 -1.08846 D43 -2.18300 -0.00000 0.00000 -0.00001 -0.00001 -2.18300 D44 1.01600 -0.00000 0.00000 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-3.13892 D63 -3.11008 0.00000 0.00000 -0.00000 -0.00000 -3.11008 D64 0.09294 -0.00000 0.00000 -0.00000 -0.00000 0.09293 D65 0.09040 -0.00000 0.00000 -0.00000 -0.00000 0.09039 D66 -2.98977 -0.00000 0.00000 -0.00000 -0.00000 -2.98978 D67 -0.03950 0.00000 0.00000 0.00000 0.00000 -0.03950 D68 3.03772 0.00000 0.00000 0.00000 0.00000 3.03773 D69 3.05696 0.00000 0.00000 0.00000 0.00000 3.05696 D70 -0.04207 -0.00000 0.00000 0.00000 0.00000 -0.04207 D71 0.07944 -0.00000 0.00000 -0.00001 -0.00001 0.07943 D72 -3.11948 -0.00000 0.00000 -0.00001 -0.00001 -3.11949 D73 -3.07084 0.00000 0.00000 -0.00000 -0.00000 -3.07084 D74 0.01344 -0.00000 0.00000 -0.00000 -0.00000 0.01343 D75 0.00548 0.00000 0.00000 0.00000 0.00000 0.00548 D76 3.13649 0.00000 0.00000 0.00000 0.00000 3.13649 D77 -3.12772 -0.00000 0.00000 0.00000 0.00000 -3.12772 D78 0.00329 0.00000 0.00000 0.00000 0.00000 0.00329 D79 -3.07992 0.00000 0.00000 0.00001 0.00001 -3.07991 D80 0.06168 0.00000 0.00000 0.00001 0.00001 0.06169 D81 0.07281 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-0.00000 -0.00000 0.00127 D100 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D101 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D102 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D103 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D104 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D105 -3.14048 -0.00000 0.00000 -0.00000 -0.00000 -3.14048 D106 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-3.767156D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189120 5.348776 7.722801 2 9 0 -0.345412 7.423373 1.452376 3 9 0 2.948253 10.165695 4.809975 4 8 0 2.718524 5.927430 5.037918 5 1 0 1.770791 5.741469 4.992155 6 7 0 5.181585 6.079627 1.631576 7 7 0 4.919074 8.144131 2.521571 8 7 0 4.750287 7.192604 3.467535 9 7 0 1.878802 7.720682 8.749004 10 7 0 -0.095675 9.158458 15.950913 11 6 0 5.175244 7.425975 1.443140 12 6 0 4.906179 5.971963 2.918227 13 6 0 4.411827 7.545792 4.823404 14 6 0 2.910768 7.320001 5.133460 15 6 0 2.010845 8.103654 4.117708 16 6 0 1.194633 7.402371 3.224241 17 6 0 0.434518 8.112694 2.306076 18 6 0 0.409016 9.509904 2.294798 19 6 0 1.248555 10.186706 3.156500 20 6 0 2.045473 9.496293 4.026987 21 6 0 2.558649 7.840122 6.470722 22 6 0 2.200605 7.117796 7.595227 23 6 0 1.755481 5.497124 9.348258 24 6 0 1.636420 6.840597 9.730745 25 6 0 1.267196 7.315450 11.073833 26 6 0 1.078106 6.427460 12.141867 27 6 0 0.727450 6.897143 13.397892 28 6 0 0.561008 8.273574 13.604084 29 6 0 0.750006 9.170865 12.543216 30 6 0 1.100053 8.690660 11.291819 31 6 0 0.198915 8.761897 14.898407 32 1 0 5.370869 7.891877 0.486730 33 1 0 4.811318 5.058995 3.487830 34 1 0 1.176823 6.319832 3.183083 35 1 0 -0.311548 10.012475 1.650421 36 1 0 2.570843 8.917496 6.599149 37 1 0 1.598825 4.614576 9.953467 38 1 0 1.207640 5.359286 12.005244 39 1 0 0.583372 6.205097 14.220275 40 1 0 0.621173 10.235501 12.705352 41 1 0 1.247639 9.376694 10.465418 42 1 0 4.667932 8.593803 4.963863 43 1 0 4.993818 6.930081 5.513731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.074322 0.000000 3 F 5.680100 5.444450 0.000000 4 O 2.797089 4.947894 4.250603 0.000000 5 H 2.790275 4.453891 4.581854 0.966889 0.000000 6 N 6.825834 5.690823 5.637902 4.206305 4.800142 7 N 6.505341 5.420100 3.634233 4.011009 4.667790 8 N 5.297789 5.484548 3.726760 2.862661 3.647966 9 N 2.602946 7.633891 4.757915 4.206310 4.247689 10 N 9.350710 14.604124 11.593123 11.724023 11.629870 11 C 7.257123 5.520664 4.878640 4.604730 5.198401 12 C 5.554701 5.642209 4.999957 3.046458 3.766293 13 C 4.263075 5.831821 3.001020 2.352103 3.202988 14 C 3.333345 4.915666 2.864266 1.409021 1.952250 15 C 4.540685 3.621978 2.368540 2.466485 2.530257 16 C 5.044134 2.347698 3.636715 2.790541 2.493205 17 C 6.329201 1.346201 4.099170 4.177921 3.824050 18 C 7.067317 2.373278 3.633718 5.068792 4.830245 19 C 6.718730 3.616736 2.371370 4.882825 4.837612 20 C 5.557119 4.079454 1.369738 3.769850 3.886606 21 C 2.812660 5.813006 2.884122 2.395178 2.685372 22 C 1.773651 6.656590 4.195985 2.867933 2.975735 23 C 1.688834 8.394590 6.619235 4.437527 4.362978 24 C 2.561805 8.532214 6.082036 4.901780 4.866249 25 C 3.993390 9.756258 7.084191 6.361228 6.302208 26 C 4.682527 10.829749 8.439697 7.308016 7.215870 27 C 6.061401 12.005137 9.453450 8.648346 8.548717 28 C 6.767177 12.215091 9.306740 9.139938 9.057619 29 C 6.317896 11.280975 8.100925 8.409782 8.355913 30 C 5.009206 10.025469 6.899701 7.026106 6.988089 31 C 8.191436 13.523449 10.550164 10.564652 10.475094 32 H 8.303710 5.816170 5.452500 5.622037 6.154971 33 H 4.989476 6.027041 5.594413 2.745312 3.460284 34 H 4.751497 2.555455 4.536012 2.443611 1.989985 35 H 8.054640 2.596886 4.542308 6.110979 5.809029 36 H 3.760860 6.101329 2.213952 3.376352 3.648241 37 H 2.421439 9.161765 7.687092 5.209600 5.090587 38 H 4.393487 10.864412 8.826278 7.151866 7.046036 39 H 6.747509 12.859474 10.480112 9.431419 9.315746 40 H 7.152926 11.639236 8.231473 9.041455 9.000631 41 H 4.963109 9.358856 5.958073 6.596869 6.591294 42 H 4.928128 6.231698 2.334913 3.303820 4.065715 43 H 3.904721 6.726463 3.892146 2.531535 3.474585 6 7 8 9 10 6 N 0.000000 7 N 2.263444 0.000000 8 N 2.189859 1.352310 0.000000 9 N 8.016185 6.942873 6.034749 0.000000 10 N 15.568304 14.370936 13.534498 7.604818 0.000000 11 C 1.359486 1.320751 2.081640 8.020537 15.532532 12 C 1.320194 2.208125 1.347593 6.798602 14.318631 13 C 3.595822 2.431820 1.441415 4.675161 12.113617 14 C 4.354116 3.396240 2.485028 3.781224 11.376991 15 C 4.509005 3.317693 2.959270 4.648978 12.065437 16 C 4.492440 3.862048 3.570136 5.576057 12.911890 17 C 5.207971 4.489841 4.563049 6.614450 13.695120 18 C 5.914734 4.717774 5.058837 6.856993 13.669955 19 C 5.887463 4.248289 4.617739 6.144476 12.905861 20 C 5.219847 3.514570 3.596664 5.047575 12.119350 21 C 5.778968 4.610837 3.773816 2.380552 9.932646 22 C 6.747530 5.846830 4.852248 1.340981 8.902510 23 C 8.463137 7.976129 6.813694 2.306194 7.773493 24 C 8.873771 8.027902 7.003419 1.340566 6.860256 25 C 10.295917 9.336172 8.366766 2.437849 5.388878 26 C 11.288302 10.500005 9.450629 3.718207 4.831660 27 C 12.607690 11.722588 10.718326 4.859629 3.508417 28 C 13.019374 11.909307 11.021260 5.061035 2.592654 29 C 12.176146 10.902692 10.113543 4.215834 3.511086 30 C 10.807252 9.581277 8.762865 2.830763 4.832779 31 C 14.423258 13.260754 12.403326 6.459203 1.162675 32 H 2.151918 2.099601 3.123988 8.971566 16.450783 33 H 2.150458 3.234708 2.134578 6.585148 14.007591 34 H 4.301511 4.215461 3.689484 5.782268 13.141328 35 H 6.755898 5.622190 6.072541 7.774305 14.327596 36 H 6.288582 4.768535 4.187151 2.556004 9.727479 37 H 9.178040 8.872142 7.658019 3.343205 7.712817 38 H 11.132121 10.557943 9.423581 4.077959 5.630332 39 H 13.402785 12.626078 11.574099 5.823225 3.489778 40 H 12.676639 11.249675 10.566270 4.853724 3.493931 41 H 10.216817 8.837610 8.124602 2.467148 5.651794 42 H 4.205836 2.496010 2.051618 4.782141 11.988580 43 H 3.978650 3.229942 2.077292 4.560193 11.823848 11 12 13 14 15 11 C 0.000000 12 C 2.088643 0.000000 13 C 3.467470 2.520123 0.000000 14 C 4.330997 3.272022 1.549288 0.000000 15 C 4.198331 3.790227 2.563968 1.567075 0.000000 16 C 4.360979 3.989397 3.595585 2.568466 1.398672 17 C 4.867312 4.995320 4.741024 3.841130 2.401438 18 C 5.271149 5.755881 5.125825 4.371778 2.804710 19 C 5.096677 5.585611 4.445142 3.858668 2.417460 20 C 4.556089 4.672675 3.168339 2.590226 1.396021 21 C 5.682839 4.649853 2.496909 1.477425 2.430269 22 C 6.840440 5.523349 3.571510 2.570120 3.619539 23 C 8.826445 7.176188 5.632719 4.735198 5.849604 24 C 9.030522 7.606330 5.681741 4.794666 5.765561 25 C 10.394003 9.031116 7.000687 6.163553 7.040024 26 C 11.499841 9.996858 8.119376 7.298840 8.250258 27 C 12.766309 11.319944 9.355064 8.558419 9.445877 28 C 13.034499 11.762885 9.615551 8.842067 9.598032 29 C 12.076384 10.961166 8.697430 7.937196 8.585909 30 C 10.733270 9.591400 7.356559 6.563748 7.255479 31 C 14.408078 13.170678 10.987867 10.236572 10.951704 32 H 1.081690 3.132760 4.454916 5.288784 4.951627 33 H 3.148936 1.080258 2.850879 3.381173 4.184417 34 H 4.498703 3.754899 3.828692 2.794794 2.179711 35 H 6.069417 6.719951 6.201824 5.455667 3.889038 36 H 5.965900 5.261097 2.902424 2.194490 2.670858 37 H 9.649891 7.891495 6.543894 5.680932 6.811718 38 H 11.470445 9.829976 8.162502 7.346187 8.389869 39 H 13.631985 12.102781 10.235024 9.446163 10.378056 40 H 12.468777 11.503341 9.150339 8.430655 8.956762 41 H 10.031594 9.051917 6.722842 5.951954 6.518936 42 H 3.743885 3.333981 1.087955 2.176915 2.831313 43 H 4.104696 2.768087 1.092869 2.153077 3.496323 16 17 18 19 20 16 C 0.000000 17 C 1.387574 0.000000 18 C 2.433671 1.397488 0.000000 19 C 2.785681 2.384828 1.380369 0.000000 20 C 2.398508 2.733324 2.382993 1.367295 0.000000 21 C 3.548492 4.683001 4.984720 4.266951 2.996347 22 C 4.494272 5.664275 6.084942 5.479681 4.291113 23 C 6.438020 7.627482 8.225975 7.783767 6.662836 24 C 6.545637 7.628140 7.995313 7.386988 6.304991 25 C 7.850408 8.843218 9.089749 8.421913 7.417535 26 C 8.971515 9.999851 10.339918 9.741551 8.729537 27 C 10.196896 11.162068 11.410811 10.769350 9.813595 28 C 10.435594 11.299862 11.377678 10.643534 9.768289 29 C 9.495713 10.296519 10.259693 9.454677 8.620342 30 C 8.170339 9.028874 9.060633 8.273066 7.370255 31 C 11.795164 12.611256 12.627533 11.874519 11.051556 32 H 5.017422 5.265580 5.523324 5.421013 5.115254 33 H 4.317557 5.466077 6.372926 6.252718 5.256444 34 H 1.083467 2.129440 3.399285 3.867631 3.399505 35 H 3.399726 2.143750 1.089501 2.175443 3.386747 36 H 3.947095 4.862312 4.853028 3.900151 2.688316 37 H 7.295043 8.489702 9.167065 8.796026 7.691153 38 H 9.015563 10.112015 10.590476 10.079976 9.026039 39 H 11.077900 12.066865 12.376152 11.777215 10.810774 40 H 9.911960 10.615371 10.437966 9.569564 8.825479 41 H 7.505691 8.296609 8.214624 7.353665 6.488778 42 H 4.063200 5.021663 5.108964 4.182827 2.927374 43 H 4.460787 5.698670 6.167449 5.494464 4.181936 21 22 23 24 25 21 C 0.000000 22 C 1.383641 0.000000 23 C 3.796701 2.428546 0.000000 24 C 3.532324 2.226114 1.401924 0.000000 25 C 4.809549 3.607079 2.553887 1.471631 0.000000 26 C 6.029056 4.733763 3.021360 2.509165 1.401777 27 C 7.226908 5.990810 4.406409 3.778544 2.422305 28 C 7.420466 6.334861 5.219913 4.267633 2.796225 29 C 6.474354 5.549949 4.971429 3.758440 2.422630 30 C 5.108219 4.165323 3.795483 2.479390 1.402376 31 C 8.800221 7.748953 6.624635 5.697591 4.226204 32 H 6.612066 7.821796 9.865726 10.025124 11.369219 33 H 4.659058 5.284429 6.623799 7.226899 8.671783 34 H 3.876763 4.599118 6.246685 6.584398 7.953826 35 H 6.016016 7.073245 9.160661 8.896462 9.928095 36 H 1.085070 2.090016 4.463335 3.872150 4.928371 37 H 4.843028 3.491353 1.081531 2.237451 2.942774 38 H 6.213752 4.850421 2.716377 2.747995 2.167406 39 H 8.162757 6.880387 5.060792 4.654960 3.405965 40 H 6.954299 6.190967 5.916837 4.626488 3.406743 41 H 4.476315 3.774753 4.069031 2.668836 2.149251 42 H 2.699581 3.897483 6.106940 5.914978 7.108511 43 H 2.770208 3.488538 5.219559 5.391042 6.704547 26 27 28 29 30 26 C 0.000000 27 C 1.386059 0.000000 28 C 2.411142 1.401706 0.000000 29 C 2.791952 2.429154 1.402245 0.000000 30 C 2.417672 2.791251 2.410622 1.385324 0.000000 31 C 3.717671 2.451163 1.429980 2.453136 3.718144 32 H 12.506580 13.756778 13.976603 12.974861 11.645938 33 H 9.523756 10.875022 11.434039 10.742520 9.373618 34 H 8.959974 10.240974 10.620433 9.794011 8.448569 35 H 11.173805 12.197864 12.110954 10.976712 9.833431 36 H 6.257017 7.328221 7.315954 6.221862 4.922990 37 H 2.889082 4.222970 5.271844 5.309149 4.319077 38 H 1.084639 2.129567 3.386369 3.876464 3.408607 39 H 2.148019 1.084435 2.158423 3.411169 3.875673 40 H 3.876529 3.411091 2.158819 1.084591 2.148007 41 H 3.396646 3.875329 3.396993 2.146451 1.084142 42 H 8.312860 9.462500 9.571980 8.551593 7.265134 43 H 7.714767 8.964541 9.322478 8.511446 7.186609 31 32 33 34 35 31 C 0.000000 32 H 15.336312 0.000000 33 H 12.852509 4.164724 0.000000 34 H 12.007030 5.227970 3.859033 0.000000 35 H 13.316668 6.175837 7.359130 4.266136 0.000000 36 H 8.632956 6.801008 5.439491 4.512278 5.830701 37 H 6.603972 10.704584 7.233400 6.994575 10.086001 38 H 4.578830 12.506904 9.253270 8.874351 11.453491 39 H 2.672994 14.641571 11.591999 11.053730 13.164279 40 H 2.675686 13.317166 11.371730 10.310907 11.096451 41 H 4.596650 10.898619 8.945896 7.898216 8.974377 42 H 10.894748 4.586015 3.833288 4.531000 6.147093 43 H 10.696672 5.132051 2.763791 4.513731 7.250739 36 37 38 39 40 36 H 0.000000 37 H 5.541785 0.000000 38 H 6.614003 2.217523 0.000000 39 H 8.329988 4.665464 2.451830 0.000000 40 H 6.544010 6.334310 4.961005 4.305877 0.000000 41 H 4.112148 4.802415 4.302584 4.959761 2.479378 42 H 2.678941 7.081654 8.486269 10.395707 8.888312 43 H 3.316438 6.049694 7.677388 9.786805 9.042414 41 42 43 41 H 0.000000 42 H 6.525215 0.000000 43 H 6.673753 1.782281 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149785 0.0583448 0.0552109 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4230086000 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-76523.chk" B after Tr= -0.000019 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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2509. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 2625 2493. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2509. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3190 1095. Error on total polarization charges = 0.00859 SCF Done: E(RAPF) = -1753.54146661 A.U. after 5 cycles NFock= 5 Conv=0.36D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000021 0.000000066 2 9 -0.000001151 -0.000000406 0.000000571 3 9 -0.000000725 -0.000000002 -0.000000266 4 8 -0.000000267 -0.000000021 -0.000000062 5 1 -0.000000231 -0.000000108 0.000000133 6 7 -0.000000973 0.000000128 -0.000000630 7 7 -0.000001038 0.000000125 -0.000000589 8 7 -0.000000713 0.000000165 -0.000000583 9 7 0.000000367 0.000000021 0.000000016 10 7 0.000001798 0.000000029 0.000000451 11 6 -0.000001178 0.000000209 -0.000000648 12 6 -0.000000716 0.000000217 -0.000000511 13 6 -0.000000467 0.000000151 -0.000000510 14 6 -0.000000247 0.000000097 -0.000000201 15 6 -0.000000645 -0.000000155 0.000000064 16 6 -0.000000792 -0.000000184 0.000000187 17 6 -0.000001085 -0.000000419 0.000000338 18 6 -0.000001173 -0.000000254 0.000000348 19 6 -0.000001087 -0.000000202 0.000000130 20 6 -0.000000831 -0.000000036 -0.000000024 21 6 -0.000000118 0.000000027 -0.000000191 22 6 0.000000188 0.000000015 0.000000187 23 6 0.000000763 0.000000091 0.000000120 24 6 0.000000730 -0.000000031 0.000000157 25 6 0.000000939 0.000000044 0.000000179 26 6 0.000001272 0.000000024 0.000000243 27 6 0.000001482 0.000000020 0.000000346 28 6 0.000001388 0.000000017 0.000000325 29 6 0.000001070 0.000000040 0.000000244 30 6 0.000000848 0.000000001 0.000000185 31 6 0.000001608 0.000000034 0.000000421 32 1 -0.000001438 0.000000148 -0.000000719 33 1 -0.000000484 0.000000177 -0.000000498 34 1 -0.000000690 -0.000000213 0.000000269 35 1 -0.000001424 -0.000000417 0.000000482 36 1 -0.000000217 0.000000068 -0.000000133 37 1 0.000000951 0.000000048 0.000000184 38 1 0.000001332 0.000000053 0.000000273 39 1 0.000001730 0.000000044 0.000000381 40 1 0.000000986 0.000000010 0.000000260 41 1 0.000000586 0.000000004 0.000000156 42 1 -0.000000517 0.000000201 -0.000000574 43 1 -0.000000233 0.000000262 -0.000000578 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001798 RMS 0.000000603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000087 RMS 0.000000026 Search for a local minimum. Step number 52 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 52 DE= 3.68D-11 DEPred=-3.77D-12 R=-9.78D+00 Trust test=-9.78D+00 RLast= 4.76D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00053 0.00317 0.00472 0.00598 0.00878 Eigenvalues --- 0.01197 0.01503 0.01534 0.01700 0.01786 Eigenvalues --- 0.01819 0.01864 0.01919 0.02023 0.02064 Eigenvalues --- 0.02065 0.02094 0.02127 0.02132 0.02168 Eigenvalues --- 0.02170 0.02175 0.02201 0.02208 0.02233 Eigenvalues --- 0.02302 0.02368 0.02408 0.02473 0.02513 Eigenvalues --- 0.02542 0.03899 0.04711 0.04795 0.05494 Eigenvalues --- 0.05830 0.06226 0.06561 0.07221 0.07396 Eigenvalues --- 0.07781 0.08354 0.09419 0.12115 0.12708 Eigenvalues --- 0.15210 0.15693 0.15838 0.15914 0.15952 Eigenvalues --- 0.15990 0.16003 0.16005 0.16027 0.16091 Eigenvalues --- 0.16228 0.16600 0.18767 0.20680 0.22038 Eigenvalues --- 0.22665 0.22949 0.23175 0.23544 0.23749 Eigenvalues --- 0.23898 0.24271 0.24437 0.24749 0.24946 Eigenvalues --- 0.25057 0.25178 0.25409 0.25814 0.26093 Eigenvalues --- 0.27300 0.28489 0.31883 0.33184 0.34219 Eigenvalues --- 0.34398 0.34702 0.34962 0.35202 0.35318 Eigenvalues --- 0.35356 0.35377 0.35447 0.35547 0.35734 Eigenvalues --- 0.35828 0.35939 0.36359 0.36691 0.39705 Eigenvalues --- 0.40206 0.40749 0.41187 0.41731 0.42391 Eigenvalues --- 0.42950 0.43590 0.44573 0.45451 0.45580 Eigenvalues --- 0.46340 0.46474 0.46701 0.46871 0.48708 Eigenvalues --- 0.49230 0.50621 0.51467 0.51753 0.52162 Eigenvalues --- 0.53330 0.54225 0.54357 0.55492 0.56724 Eigenvalues --- 0.59863 0.65983 1.26354 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-1.44415630D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.29494955D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003784 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35171 0.00000 0.00000 -0.00000 -0.00000 3.35171 R2 3.19143 -0.00000 0.00000 0.00000 0.00000 3.19143 R3 2.54395 -0.00000 0.00000 -0.00000 -0.00000 2.54395 R4 2.58843 -0.00000 0.00000 -0.00000 -0.00000 2.58843 R5 1.82716 0.00000 0.00000 -0.00000 -0.00000 1.82716 R6 2.66266 0.00000 0.00000 -0.00000 -0.00000 2.66266 R7 2.56906 0.00000 0.00000 0.00000 0.00000 2.56906 R8 2.49480 0.00000 0.00000 0.00000 0.00000 2.49480 R9 2.55550 -0.00000 0.00000 -0.00000 -0.00000 2.55550 R10 2.49586 -0.00000 0.00000 0.00000 0.00000 2.49586 R11 2.54658 -0.00000 0.00000 -0.00000 -0.00000 2.54658 R12 2.72388 -0.00000 0.00000 -0.00000 -0.00000 2.72388 R13 2.53409 -0.00000 0.00000 -0.00000 -0.00000 2.53409 R14 2.53330 -0.00000 0.00000 0.00000 0.00000 2.53330 R15 2.19714 0.00000 0.00000 0.00000 0.00000 2.19714 R16 2.04410 0.00000 0.00000 0.00000 0.00000 2.04410 R17 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92773 -0.00000 0.00000 -0.00000 -0.00000 2.92773 R19 2.05594 -0.00000 0.00000 -0.00000 -0.00000 2.05594 R20 2.06522 0.00000 0.00000 0.00000 0.00000 2.06522 R21 2.96134 -0.00000 0.00000 0.00000 0.00000 2.96134 R22 2.79193 -0.00000 0.00000 -0.00000 -0.00000 2.79193 R23 2.64311 0.00000 0.00000 0.00000 0.00000 2.64311 R24 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R25 2.62214 -0.00000 0.00000 -0.00000 -0.00000 2.62214 R26 2.04746 0.00000 0.00000 0.00000 0.00000 2.04746 R27 2.64087 0.00000 0.00000 0.00000 0.00000 2.64087 R28 2.60852 0.00000 0.00000 -0.00000 -0.00000 2.60852 R29 2.05886 0.00000 0.00000 0.00000 0.00000 2.05886 R30 2.58381 -0.00000 0.00000 0.00000 0.00000 2.58381 R31 2.61470 0.00000 0.00000 0.00000 0.00000 2.61470 R32 2.05049 0.00000 0.00000 0.00000 0.00000 2.05049 R33 2.64925 -0.00000 0.00000 -0.00000 -0.00000 2.64925 R34 2.04380 -0.00000 0.00000 -0.00000 -0.00000 2.04380 R35 2.78098 -0.00000 0.00000 0.00000 0.00000 2.78098 R36 2.64897 -0.00000 0.00000 0.00000 0.00000 2.64897 R37 2.65011 -0.00000 0.00000 0.00000 0.00000 2.65011 R38 2.61927 0.00000 0.00000 -0.00000 -0.00000 2.61927 R39 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R40 2.64884 0.00000 0.00000 0.00000 0.00000 2.64884 R41 2.04929 -0.00000 0.00000 0.00000 0.00000 2.04929 R42 2.64986 0.00000 0.00000 0.00000 0.00000 2.64986 R43 2.70227 0.00000 0.00000 0.00000 0.00000 2.70227 R44 2.61788 0.00000 0.00000 -0.00000 -0.00000 2.61788 R45 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R46 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 A1 1.55408 -0.00000 0.00000 -0.00000 -0.00000 1.55408 A2 1.90395 0.00000 0.00000 0.00000 0.00000 1.90395 A3 1.78736 -0.00000 0.00000 -0.00000 -0.00000 1.78736 A4 1.78522 0.00000 0.00000 -0.00000 -0.00000 1.78522 A5 1.91534 0.00000 0.00000 0.00000 0.00000 1.91534 A6 2.11169 -0.00000 0.00000 -0.00000 -0.00000 2.11169 A7 2.25562 0.00000 0.00000 -0.00000 -0.00000 2.25562 A8 1.95879 -0.00000 0.00000 0.00000 0.00000 1.95879 A9 2.01111 -0.00000 0.00000 0.00000 0.00000 2.01111 A10 2.15108 0.00000 0.00000 -0.00000 -0.00000 2.15108 A11 2.12097 0.00000 0.00000 -0.00000 -0.00000 2.12097 A12 1.92573 0.00000 0.00000 -0.00000 -0.00000 1.92573 A13 2.21571 0.00000 0.00000 -0.00000 -0.00000 2.21571 A14 2.14175 -0.00000 0.00000 0.00000 0.00000 2.14175 A15 1.96064 -0.00000 0.00000 -0.00000 -0.00000 1.96064 A16 1.87779 0.00000 0.00000 0.00000 0.00000 1.87779 A17 1.90825 0.00000 0.00000 0.00000 0.00000 1.90825 A18 1.92050 0.00000 0.00000 0.00000 0.00000 1.92050 A19 1.88329 0.00000 0.00000 0.00000 0.00000 1.88329 A20 1.91325 -0.00000 0.00000 -0.00000 -0.00000 1.91325 A21 1.83657 -0.00000 0.00000 0.00000 0.00000 1.83657 A22 1.95189 -0.00000 0.00000 0.00000 0.00000 1.95189 A23 1.95713 -0.00000 0.00000 0.00000 0.00000 1.95713 A24 1.93242 0.00000 0.00000 0.00000 0.00000 1.93242 A25 1.93987 0.00000 0.00000 0.00000 0.00000 1.93987 A26 1.84811 -0.00000 0.00000 -0.00001 -0.00001 1.84811 A27 2.09260 -0.00000 0.00000 0.00000 0.00000 2.09260 A28 2.12556 0.00000 0.00000 -0.00000 -0.00000 2.12556 A29 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 A30 2.07796 0.00000 0.00000 -0.00000 -0.00000 2.07796 A31 2.13509 -0.00000 0.00000 0.00000 0.00000 2.13509 A32 2.06842 0.00000 0.00000 -0.00000 -0.00000 2.06842 A33 2.06561 0.00000 0.00000 0.00000 0.00000 2.06561 A34 2.09008 0.00000 0.00000 0.00000 0.00000 2.09008 A35 2.12604 -0.00000 0.00000 -0.00000 -0.00000 2.12604 A36 2.06471 0.00000 0.00000 0.00000 0.00000 2.06471 A37 2.06921 -0.00000 0.00000 -0.00000 -0.00000 2.06921 A38 2.14753 0.00000 0.00000 -0.00000 -0.00000 2.14753 A39 2.09941 -0.00000 0.00000 -0.00000 -0.00000 2.09941 A40 2.05638 -0.00000 0.00000 -0.00000 -0.00000 2.05638 A41 2.09590 0.00000 0.00000 0.00000 0.00000 2.09590 A42 2.13015 -0.00000 0.00000 0.00000 0.00000 2.13015 A43 2.23128 -0.00000 0.00000 0.00000 0.00000 2.23128 A44 2.04205 0.00000 0.00000 -0.00000 -0.00000 2.04205 A45 2.00983 0.00000 0.00000 -0.00000 -0.00000 2.00983 A46 1.96597 0.00000 0.00000 0.00000 0.00000 1.96597 A47 2.19053 -0.00000 0.00000 -0.00000 -0.00000 2.19053 A48 2.12545 0.00000 0.00000 0.00000 0.00000 2.12545 A49 1.94827 0.00000 0.00000 0.00000 0.00000 1.94827 A50 2.09913 -0.00000 0.00000 -0.00000 -0.00000 2.09913 A51 2.23575 -0.00000 0.00000 0.00000 0.00000 2.23575 A52 1.99761 0.00000 0.00000 -0.00000 -0.00000 1.99761 A53 2.09658 -0.00000 0.00000 -0.00000 -0.00000 2.09658 A54 2.18894 0.00000 0.00000 0.00000 0.00000 2.18894 A55 2.12328 -0.00000 0.00000 0.00000 0.00000 2.12328 A56 2.08081 0.00000 0.00000 -0.00000 -0.00000 2.08081 A57 2.07910 0.00000 0.00000 -0.00000 -0.00000 2.07910 A58 2.10587 0.00000 0.00000 0.00000 0.00000 2.10587 A59 2.10805 0.00000 0.00000 0.00000 0.00000 2.10805 A60 2.06926 -0.00000 0.00000 -0.00000 -0.00000 2.06926 A61 2.08989 -0.00000 0.00000 0.00000 0.00000 2.08989 A62 2.09968 0.00000 0.00000 -0.00000 -0.00000 2.09968 A63 2.09362 0.00000 0.00000 0.00000 0.00000 2.09362 A64 2.09562 -0.00000 0.00000 -0.00000 -0.00000 2.09562 A65 2.09272 0.00000 0.00000 0.00000 0.00000 2.09272 A66 2.09484 0.00000 0.00000 0.00000 0.00000 2.09485 A67 2.08939 -0.00000 0.00000 0.00000 0.00000 2.08939 A68 2.09326 0.00000 0.00000 -0.00000 -0.00000 2.09326 A69 2.10054 0.00000 0.00000 -0.00000 -0.00000 2.10054 A70 2.10651 0.00000 0.00000 0.00000 0.00000 2.10651 A71 2.07810 0.00000 0.00000 -0.00000 -0.00000 2.07810 A72 2.09858 -0.00000 0.00000 -0.00000 -0.00000 2.09858 A73 3.14117 0.00000 0.00000 -0.00000 -0.00000 3.14116 A74 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00601 0.00000 0.00000 0.00000 0.00000 -0.00601 D2 3.08279 0.00000 0.00000 0.00001 0.00001 3.08279 D3 0.00033 -0.00000 0.00000 0.00000 0.00000 0.00033 D4 3.13427 -0.00000 0.00000 0.00000 0.00000 3.13428 D5 -2.88654 0.00000 0.00000 0.00001 0.00001 -2.88653 D6 -0.78743 0.00000 0.00000 0.00001 0.00001 -0.78742 D7 1.28559 -0.00000 0.00000 0.00000 0.00000 1.28560 D8 0.00247 0.00000 0.00000 0.00000 0.00000 0.00247 D9 3.13680 0.00000 0.00000 0.00000 0.00000 3.13680 D10 -0.00473 -0.00000 0.00000 -0.00000 -0.00000 -0.00473 D11 3.13787 -0.00000 0.00000 -0.00000 -0.00000 3.13787 D12 -0.00371 -0.00000 0.00000 -0.00000 -0.00000 -0.00371 D13 -3.11326 0.00000 0.00000 0.00000 0.00000 -3.11325 D14 0.00075 -0.00000 0.00000 -0.00000 -0.00000 0.00075 D15 -3.13372 -0.00000 0.00000 -0.00000 -0.00000 -3.13372 D16 0.00561 0.00000 0.00000 0.00000 0.00000 0.00561 D17 -3.13694 0.00000 0.00000 0.00000 0.00000 -3.13694 D18 3.11173 -0.00000 0.00000 -0.00000 -0.00000 3.11173 D19 -0.03082 -0.00000 0.00000 -0.00000 -0.00000 -0.03082 D20 1.78401 -0.00000 0.00000 -0.00000 -0.00000 1.78400 D21 -0.33228 -0.00000 0.00000 -0.00000 -0.00000 -0.33228 D22 -2.40893 -0.00000 0.00000 -0.00000 -0.00000 -2.40893 D23 -1.31864 -0.00000 0.00000 -0.00000 -0.00000 -1.31864 D24 2.84826 0.00000 0.00000 -0.00000 -0.00000 2.84826 D25 0.77161 -0.00000 0.00000 -0.00000 -0.00000 0.77161 D26 0.01023 -0.00000 0.00000 -0.00000 -0.00000 0.01022 D27 -3.08081 -0.00000 0.00000 -0.00001 -0.00001 -3.08082 D28 -0.01016 0.00000 0.00000 0.00000 0.00000 -0.01016 D29 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D30 1.13872 0.00000 0.00000 0.00000 0.00000 1.13873 D31 -0.97318 0.00000 0.00000 0.00000 0.00000 -0.97318 D32 -3.02214 0.00000 0.00000 0.00000 0.00000 -3.02213 D33 -3.05283 -0.00000 0.00000 0.00000 0.00000 -3.05283 D34 1.11845 -0.00000 0.00000 0.00000 0.00000 1.11845 D35 -0.93051 0.00000 0.00000 0.00000 0.00000 -0.93050 D36 -0.96598 -0.00000 0.00000 0.00000 0.00000 -0.96598 D37 -3.07789 -0.00000 0.00000 0.00000 0.00000 -3.07789 D38 1.15634 0.00000 0.00000 0.00000 0.00000 1.15635 D39 -0.04641 0.00000 0.00000 0.00000 0.00000 -0.04640 D40 -3.13060 -0.00000 0.00000 0.00000 0.00000 -3.13060 D41 1.99573 0.00000 0.00000 0.00001 0.00001 1.99573 D42 -1.08846 -0.00000 0.00000 0.00000 0.00000 -1.08846 D43 -2.18300 0.00000 0.00000 0.00001 0.00001 -2.18300 D44 1.01599 0.00000 0.00000 0.00001 0.00001 1.01599 D45 0.10693 -0.00000 0.00000 -0.00001 -0.00001 0.10692 D46 -3.02585 0.00000 0.00000 -0.00001 -0.00001 -3.02585 D47 -1.94340 -0.00000 0.00000 -0.00002 -0.00002 -1.94342 D48 1.20701 -0.00000 0.00000 -0.00001 -0.00001 1.20700 D49 2.24018 -0.00000 0.00000 -0.00002 -0.00002 2.24016 D50 -0.89260 -0.00000 0.00000 -0.00001 -0.00001 -0.89261 D51 -3.10891 -0.00000 0.00000 -0.00000 -0.00000 -3.10891 D52 -0.03118 -0.00000 0.00000 -0.00000 -0.00000 -0.03118 D53 -0.02270 -0.00000 0.00000 0.00000 0.00000 -0.02270 D54 3.05504 0.00000 0.00000 -0.00000 -0.00000 3.05504 D55 0.05869 0.00000 0.00000 0.00000 0.00000 0.05869 D56 -3.12455 0.00000 0.00000 0.00000 0.00000 -3.12455 D57 -3.02642 0.00000 0.00000 0.00000 0.00000 -3.02642 D58 0.07352 0.00000 0.00000 0.00000 0.00000 0.07352 D59 3.14095 0.00000 0.00000 -0.00000 -0.00000 3.14095 D60 -0.05873 0.00000 0.00000 -0.00000 -0.00000 -0.05873 D61 0.06076 -0.00000 0.00000 0.00000 0.00000 0.06076 D62 -3.13892 -0.00000 0.00000 -0.00000 -0.00000 -3.13892 D63 -3.11008 -0.00000 0.00000 0.00000 0.00000 -3.11008 D64 0.09293 0.00000 0.00000 0.00000 0.00000 0.09294 D65 0.09039 0.00000 0.00000 0.00000 0.00000 0.09040 D66 -2.98978 0.00000 0.00000 0.00000 0.00000 -2.98977 D67 -0.03950 -0.00000 0.00000 -0.00000 -0.00000 -0.03950 D68 3.03773 -0.00000 0.00000 -0.00000 -0.00000 3.03772 D69 3.05696 0.00000 0.00000 -0.00000 -0.00000 3.05696 D70 -0.04207 -0.00000 0.00000 -0.00000 -0.00000 -0.04207 D71 0.07943 0.00000 0.00000 0.00001 0.00001 0.07944 D72 -3.11949 0.00000 0.00000 0.00001 0.00001 -3.11947 D73 -3.07084 -0.00000 0.00000 0.00000 0.00000 -3.07084 D74 0.01343 0.00000 0.00000 0.00000 0.00000 0.01344 D75 0.00548 0.00000 0.00000 -0.00000 -0.00000 0.00547 D76 3.13649 -0.00000 0.00000 -0.00000 -0.00000 3.13649 D77 -3.12772 0.00000 0.00000 -0.00000 -0.00000 -3.12772 D78 0.00329 -0.00000 0.00000 -0.00000 -0.00000 0.00329 D79 -3.07991 -0.00000 0.00000 -0.00004 -0.00004 -3.07995 D80 0.06169 -0.00000 0.00000 -0.00004 -0.00004 0.06165 D81 0.07282 -0.00000 0.00000 -0.00004 -0.00004 0.07278 D82 -3.06876 0.00000 0.00000 -0.00004 -0.00004 -3.06880 D83 -3.13895 0.00000 0.00000 0.00000 0.00000 -3.13895 D84 0.00805 0.00000 0.00000 -0.00000 -0.00000 0.00805 D85 0.00263 0.00000 0.00000 -0.00000 -0.00000 0.00263 D86 -3.13355 -0.00000 0.00000 -0.00000 -0.00000 -3.13355 D87 3.13923 -0.00000 0.00000 -0.00000 -0.00000 3.13923 D88 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D89 -0.00236 -0.00000 0.00000 0.00000 0.00000 -0.00236 D90 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D91 -0.00097 -0.00000 0.00000 0.00000 0.00000 -0.00097 D92 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D93 3.13533 0.00000 0.00000 0.00000 0.00000 3.13534 D94 -0.00445 0.00000 0.00000 0.00000 0.00000 -0.00444 D95 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D96 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D97 3.13878 0.00000 0.00000 0.00000 0.00000 3.13878 D98 -0.00211 -0.00000 0.00000 0.00000 0.00000 -0.00211 D99 0.00127 0.00000 0.00000 -0.00000 -0.00000 0.00127 D100 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D102 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D103 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D104 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D105 -3.14048 0.00000 0.00000 -0.00000 -0.00000 -3.14048 D106 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000218 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-5.903055D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189145 5.348774 7.722805 2 9 0 -0.345444 7.423353 1.452428 3 9 0 2.948266 10.165691 4.809970 4 8 0 2.718556 5.927425 5.037922 5 1 0 1.770824 5.741459 4.992162 6 7 0 5.181579 6.079642 1.631552 7 7 0 4.919062 8.144143 2.521552 8 7 0 4.750294 7.192614 3.467518 9 7 0 1.878824 7.720681 8.749004 10 7 0 -0.095716 9.158469 15.950894 11 6 0 5.175224 7.425990 1.443118 12 6 0 4.906190 5.971975 2.918207 13 6 0 4.411847 7.545797 4.823391 14 6 0 2.910793 7.319997 5.133462 15 6 0 2.010853 8.103646 4.117722 16 6 0 1.194629 7.402358 3.224268 17 6 0 0.434497 8.112678 2.306114 18 6 0 0.408989 9.509888 2.294837 19 6 0 1.248539 10.186694 3.156524 20 6 0 2.045474 9.496285 4.026998 21 6 0 2.558680 7.840118 6.470725 22 6 0 2.200633 7.117793 7.595230 23 6 0 1.755494 5.497122 9.348259 24 6 0 1.636432 6.840596 9.730745 25 6 0 1.267197 7.315451 11.073829 26 6 0 1.078048 6.427459 12.141851 27 6 0 0.727381 6.897145 13.397872 28 6 0 0.560988 8.273580 13.604073 29 6 0 0.750045 9.170873 12.543217 30 6 0 1.100101 8.690666 11.291823 31 6 0 0.198884 8.761906 14.898391 32 1 0 5.370832 7.891895 0.486706 33 1 0 4.811343 5.059005 3.487810 34 1 0 1.176821 6.319819 3.183112 35 1 0 -0.311590 10.012455 1.650473 36 1 0 2.570875 8.917492 6.599153 37 1 0 1.598835 4.614575 9.953467 38 1 0 1.207540 5.359281 12.005221 39 1 0 0.583257 6.205097 14.220245 40 1 0 0.621250 10.235513 12.705359 41 1 0 1.247732 9.376701 10.465431 42 1 0 4.667948 8.593809 4.963849 43 1 0 4.993849 6.930088 5.513710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.074295 0.000000 3 F 5.680102 5.444449 0.000000 4 O 2.797089 4.947895 4.250603 0.000000 5 H 2.790270 4.453883 4.581855 0.966889 0.000000 6 N 6.825847 5.690837 5.637891 4.206306 4.800137 7 N 6.505349 5.420109 3.634219 4.011008 4.667784 8 N 5.297802 5.484558 3.726751 2.862662 3.647963 9 N 2.602946 7.633859 4.757917 4.206310 4.247687 10 N 9.350711 14.604058 11.593123 11.724023 11.629863 11 C 7.257132 5.520676 4.878626 4.604729 5.198394 12 C 5.554717 5.642221 4.999949 3.046460 3.766291 13 C 4.263088 5.831827 3.001015 2.352103 3.202987 14 C 3.333346 4.915666 2.864267 1.409021 1.952250 15 C 4.540675 3.621978 2.368539 2.466485 2.530254 16 C 5.044116 2.347698 3.636715 2.790541 2.493198 17 C 6.329178 1.346201 4.099170 4.177922 3.824043 18 C 7.067296 2.373278 3.633717 5.068793 4.830240 19 C 6.718716 3.616736 2.371370 4.882825 4.837609 20 C 5.557111 4.079454 1.369738 3.769850 3.886605 21 C 2.812660 5.812997 2.884124 2.395178 2.685375 22 C 1.773651 6.656568 4.195987 2.867934 2.975735 23 C 1.688834 8.394549 6.619237 4.437528 4.362971 24 C 2.561805 8.532173 6.082038 4.901781 4.866244 25 C 3.993390 9.756209 7.084192 6.361228 6.302203 26 C 4.682528 10.829677 8.439702 7.308017 7.215857 27 C 6.061402 12.005061 9.453453 8.648346 8.548704 28 C 6.767178 12.215031 9.306740 9.139938 9.057613 29 C 6.317897 11.280936 8.100922 8.409782 8.355914 30 C 5.009207 10.025437 6.899698 7.026106 6.988092 31 C 8.191437 13.523385 10.550163 10.564652 10.475088 32 H 8.303718 5.816181 5.452485 5.622036 6.154963 33 H 4.989496 6.027053 5.594408 2.745315 3.460285 34 H 4.751478 2.555454 4.536012 2.443612 1.989976 35 H 8.054615 2.596886 4.542308 6.110979 5.809022 36 H 3.760860 6.101323 2.213955 3.376352 3.648245 37 H 2.421439 9.161720 7.687094 5.209600 5.090579 38 H 4.393489 10.864327 8.826286 7.151867 7.046016 39 H 6.747510 12.859386 10.480117 9.431419 9.315729 40 H 7.152927 11.639210 8.231467 9.041455 9.000636 41 H 4.963110 9.358847 5.958067 6.596869 6.591304 42 H 4.928140 6.231705 2.334909 3.303820 4.065715 43 H 3.904743 6.726468 3.892144 2.531534 3.474585 6 7 8 9 10 6 N 0.000000 7 N 2.263444 0.000000 8 N 2.189859 1.352310 0.000000 9 N 8.016191 6.942876 6.034757 0.000000 10 N 15.568319 14.370945 13.534514 7.604817 0.000000 11 C 1.359486 1.320751 2.081640 8.020541 15.532541 12 C 1.320194 2.208125 1.347593 6.798611 14.318649 13 C 3.595822 2.431820 1.441415 4.675172 12.113634 14 C 4.354115 3.396238 2.485027 3.781224 11.376990 15 C 4.509005 3.317691 2.959270 4.648965 12.065415 16 C 4.492448 3.862053 3.570142 5.576034 12.911851 17 C 5.207980 4.489847 4.563056 6.614422 13.695065 18 C 5.914740 4.717777 5.058841 6.856964 13.669898 19 C 5.887462 4.248286 4.617740 6.144455 12.905819 20 C 5.219843 3.514564 3.596661 5.047563 12.119328 21 C 5.778968 4.610835 3.773816 2.380552 9.932646 22 C 6.747537 5.846833 4.852255 1.340981 8.902510 23 C 8.463153 7.976140 6.813709 2.306193 7.773494 24 C 8.873783 8.027910 7.003432 1.340566 6.860257 25 C 10.295931 9.336181 8.366780 2.437848 5.388878 26 C 11.288327 10.500026 9.450657 3.718208 4.831660 27 C 12.607715 11.722607 10.718352 4.859630 3.508417 28 C 13.019388 11.909316 11.021275 5.061035 2.592654 29 C 12.176150 10.902689 10.113546 4.215833 3.511086 30 C 10.807254 9.581273 8.762866 2.830761 4.832779 31 C 14.423273 13.260763 12.403341 6.459203 1.162675 32 H 2.151918 2.099601 3.123988 8.971567 16.450789 33 H 2.150458 3.234708 2.134578 6.585161 14.007615 34 H 4.301523 4.215469 3.689494 5.782247 13.141291 35 H 6.755906 5.622195 6.072547 7.774271 14.327524 36 H 6.288579 4.768530 4.187148 2.556004 9.727478 37 H 9.178057 8.872154 7.658036 3.343205 7.712821 38 H 11.132156 10.557974 9.423619 4.077962 5.630332 39 H 13.402817 12.626105 11.574132 5.823226 3.489778 40 H 12.676634 11.249664 10.566265 4.853722 3.493931 41 H 10.216808 8.837594 8.124590 2.467145 5.651794 42 H 4.205836 2.496011 2.051618 4.782152 11.988598 43 H 3.978649 3.229943 2.077292 4.560213 11.823880 11 12 13 14 15 11 C 0.000000 12 C 2.088643 0.000000 13 C 3.467470 2.520123 0.000000 14 C 4.330995 3.272022 1.549288 0.000000 15 C 4.198329 3.790228 2.563969 1.567075 0.000000 16 C 4.360985 3.989405 3.595589 2.568467 1.398672 17 C 4.867319 4.995328 4.741029 3.841130 2.401438 18 C 5.271153 5.755887 5.125828 4.371778 2.804710 19 C 5.096675 5.585612 4.445143 3.858669 2.417460 20 C 4.556082 4.672673 3.168338 2.590226 1.396021 21 C 5.682837 4.649855 2.496911 1.477424 2.430265 22 C 6.840443 5.523358 3.571519 2.570120 3.619529 23 C 8.826457 7.176207 5.632736 4.735199 5.849589 24 C 9.030531 7.606345 5.681756 4.794667 5.765545 25 C 10.394012 9.031133 7.000704 6.163553 7.040007 26 C 11.499861 9.996887 8.119406 7.298842 8.250235 27 C 12.766328 11.319972 9.355093 8.558421 9.445853 28 C 13.034508 11.762903 9.615568 8.842067 9.598012 29 C 12.076382 10.961172 8.697435 7.937193 8.585894 30 C 10.733267 9.591405 7.356562 6.563745 7.255467 31 C 14.408088 13.170697 10.987884 10.236571 10.951683 32 H 1.081690 3.132760 4.454916 5.288781 4.951623 33 H 3.148936 1.080258 2.850879 3.381175 4.184419 34 H 4.498712 3.754911 3.828698 2.794795 2.179711 35 H 6.069425 6.719959 6.201828 5.455666 3.889037 36 H 5.965895 5.261096 2.902422 2.194490 2.670856 37 H 9.649904 7.891515 6.543912 5.680932 6.811703 38 H 11.470476 9.830017 8.162544 7.346193 8.389845 39 H 13.632011 12.102816 10.235060 9.446167 10.378030 40 H 12.468768 11.503339 9.150334 8.430651 8.956750 41 H 10.031580 9.051910 6.722831 5.951949 6.518929 42 H 3.743885 3.333981 1.087955 2.176915 2.831315 43 H 4.104697 2.768087 1.092869 2.153076 3.496324 16 17 18 19 20 16 C 0.000000 17 C 1.387574 0.000000 18 C 2.433671 1.397488 0.000000 19 C 2.785681 2.384828 1.380368 0.000000 20 C 2.398508 2.733324 2.382992 1.367295 0.000000 21 C 3.548485 4.682993 4.984711 4.266945 2.996343 22 C 4.494255 5.664255 6.084922 5.479667 4.291105 23 C 6.437993 7.627449 8.225943 7.783744 6.662824 24 C 6.545609 7.628105 7.995278 7.386963 6.304977 25 C 7.850377 8.843177 9.089707 8.421882 7.417518 26 C 8.971471 9.999792 10.339860 9.741510 8.729516 27 C 10.196851 11.162007 11.410749 10.769307 9.813572 28 C 10.435558 11.299812 11.377626 10.643496 9.768269 29 C 9.495688 10.296486 10.259656 9.454650 8.620326 30 C 8.170319 9.028847 9.060603 8.273043 7.370241 31 C 11.795127 12.611203 12.627478 11.874479 11.051534 32 H 5.017426 5.265586 5.523326 5.421008 5.115246 33 H 4.317566 5.466086 6.372932 6.252720 5.256444 34 H 1.083467 2.129439 3.399285 3.867631 3.399505 35 H 3.399726 2.143750 1.089501 2.175443 3.386747 36 H 3.947091 4.862306 4.853022 3.900146 2.688314 37 H 7.295014 8.489665 9.167030 8.796003 7.691139 38 H 9.015512 10.111946 10.590410 10.079933 9.026017 39 H 11.077848 12.066794 12.376081 11.777167 10.810749 40 H 9.911943 10.615347 10.437939 9.569542 8.825465 41 H 7.505684 8.296600 8.214612 7.353654 6.488769 42 H 4.063206 5.021668 5.108969 4.182830 2.927375 43 H 4.460790 5.698674 6.167451 5.494466 4.181937 21 22 23 24 25 21 C 0.000000 22 C 1.383641 0.000000 23 C 3.796701 2.428545 0.000000 24 C 3.532324 2.226114 1.401924 0.000000 25 C 4.809549 3.607079 2.553888 1.471631 0.000000 26 C 6.029058 4.733764 3.021360 2.509165 1.401777 27 C 7.226909 5.990810 4.406410 3.778544 2.422305 28 C 7.420465 6.334861 5.219915 4.267633 2.796226 29 C 6.474351 5.549947 4.971431 3.758440 2.422630 30 C 5.108216 4.165321 3.795484 2.479390 1.402376 31 C 8.800220 7.748952 6.624637 5.697591 4.226204 32 H 6.612063 7.821798 9.865735 10.025130 11.369225 33 H 4.659062 5.284440 6.623822 7.226919 8.671804 34 H 3.876757 4.599103 6.246658 6.584372 7.953796 35 H 6.016006 7.073223 9.160622 8.896420 9.928043 36 H 1.085070 2.090016 4.463335 3.872151 4.928371 37 H 4.843028 3.491353 1.081531 2.237451 2.942775 38 H 6.213757 4.850424 2.716376 2.747996 2.167407 39 H 8.162760 6.880388 5.060792 4.654960 3.405965 40 H 6.954294 6.190965 5.916838 4.626488 3.406744 41 H 4.476310 3.774750 4.069033 2.668836 2.149251 42 H 2.699582 3.897491 6.106956 5.914993 7.108528 43 H 2.770213 3.488555 5.219588 5.391070 6.704577 26 27 28 29 30 26 C 0.000000 27 C 1.386059 0.000000 28 C 2.411142 1.401706 0.000000 29 C 2.791952 2.429154 1.402245 0.000000 30 C 2.417672 2.791250 2.410622 1.385324 0.000000 31 C 3.717672 2.451163 1.429980 2.453136 3.718144 32 H 12.506598 13.756794 13.976609 12.974857 11.645932 33 H 9.523790 10.875055 11.434062 10.742531 9.373627 34 H 8.959931 10.240930 10.620398 9.793989 8.448551 35 H 11.173733 12.197787 12.110889 10.976667 9.833394 36 H 6.257020 7.328224 7.315953 6.221858 4.922985 37 H 2.889082 4.222971 5.271847 5.309153 4.319080 38 H 1.084639 2.129567 3.386369 3.876464 3.408607 39 H 2.148019 1.084435 2.158423 3.411169 3.875672 40 H 3.876529 3.411091 2.158819 1.084591 2.148007 41 H 3.396646 3.875329 3.396993 2.146451 1.084142 42 H 8.312892 9.462531 9.571998 8.551596 7.265134 43 H 7.714816 8.964588 9.322510 8.511460 7.186619 31 32 33 34 35 31 C 0.000000 32 H 15.336318 0.000000 33 H 12.852533 4.164724 0.000000 34 H 12.006995 5.227978 3.859046 0.000000 35 H 13.316599 6.175844 7.359138 4.266135 0.000000 36 H 8.632955 6.801001 5.439492 4.512275 5.830693 37 H 6.603976 10.704595 7.233425 6.994546 10.085958 38 H 4.578829 12.506931 9.253315 8.874299 11.453410 39 H 2.672994 14.641594 11.592040 11.053678 13.164191 40 H 2.675687 13.317153 11.371733 10.310893 11.096416 41 H 4.596650 10.898604 8.945894 7.898211 8.974361 42 H 10.894766 4.586016 3.833288 4.531007 6.147098 43 H 10.696704 5.132052 2.763789 4.513736 7.250742 36 37 38 39 40 36 H 0.000000 37 H 5.541785 0.000000 38 H 6.614009 2.217520 0.000000 39 H 8.329992 4.665464 2.451829 0.000000 40 H 6.544003 6.334314 4.961005 4.305877 0.000000 41 H 4.112139 4.802419 4.302584 4.959761 2.479378 42 H 2.678937 7.081670 8.486314 10.395746 8.888304 43 H 3.316438 6.049724 7.677453 9.786863 9.042415 41 42 43 41 H 0.000000 42 H 6.525198 0.000000 43 H 6.673743 1.782281 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149777 0.0583449 0.0552110 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4235512687 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-76523.chk" B after Tr= 0.000046 -0.000026 0.000016 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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1141. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 1704 177. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1141. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2517 1732. Error on total polarization charges = 0.00859 SCF Done: E(RAPF) = -1753.54146661 A.U. after 5 cycles NFock= 5 Conv=0.38D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000400 0.000000023 0.000000117 2 9 -0.000001175 -0.000000428 0.000000538 3 9 -0.000000715 0.000000030 -0.000000222 4 8 -0.000000210 -0.000000050 -0.000000100 5 1 -0.000000195 -0.000000068 0.000000158 6 7 -0.000000996 0.000000118 -0.000000627 7 7 -0.000001017 0.000000137 -0.000000641 8 7 -0.000000685 0.000000150 -0.000000554 9 7 0.000000432 -0.000000031 0.000000088 10 7 0.000001807 0.000000032 0.000000468 11 6 -0.000001165 0.000000235 -0.000000647 12 6 -0.000000704 0.000000170 -0.000000534 13 6 -0.000000464 0.000000160 -0.000000459 14 6 -0.000000414 0.000000093 -0.000000178 15 6 -0.000000639 -0.000000148 0.000000076 16 6 -0.000000788 -0.000000162 0.000000202 17 6 -0.000001054 -0.000000263 0.000000354 18 6 -0.000001237 -0.000000405 0.000000317 19 6 -0.000001078 -0.000000113 0.000000136 20 6 -0.000000837 -0.000000156 -0.000000070 21 6 -0.000000146 -0.000000026 -0.000000067 22 6 0.000000178 0.000000113 -0.000000050 23 6 0.000000742 0.000000045 0.000000137 24 6 0.000000630 0.000000031 0.000000141 25 6 0.000000945 0.000000006 0.000000206 26 6 0.000001276 0.000000043 0.000000225 27 6 0.000001486 0.000000073 0.000000354 28 6 0.000001386 0.000000020 0.000000325 29 6 0.000001037 0.000000021 0.000000288 30 6 0.000000838 -0.000000024 0.000000186 31 6 0.000001625 0.000000013 0.000000358 32 1 -0.000001422 0.000000144 -0.000000717 33 1 -0.000000481 0.000000186 -0.000000496 34 1 -0.000000678 -0.000000215 0.000000264 35 1 -0.000001396 -0.000000416 0.000000463 36 1 -0.000000196 0.000000035 -0.000000125 37 1 0.000001004 0.000000039 0.000000205 38 1 0.000001358 0.000000062 0.000000278 39 1 0.000001746 0.000000049 0.000000387 40 1 0.000000982 -0.000000003 0.000000258 41 1 0.000000585 0.000000012 0.000000139 42 1 -0.000000522 0.000000209 -0.000000576 43 1 -0.000000243 0.000000260 -0.000000604 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001807 RMS 0.000000603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000074 RMS 0.000000021 Search for a local minimum. Step number 53 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 53 DE= -3.64D-12 DEPred=-5.90D-12 R= 6.16D-01 Trust test= 6.16D-01 RLast= 9.33D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00060 0.00313 0.00472 0.00567 0.00870 Eigenvalues --- 0.01197 0.01507 0.01531 0.01700 0.01785 Eigenvalues --- 0.01819 0.01882 0.01896 0.02024 0.02064 Eigenvalues --- 0.02065 0.02087 0.02127 0.02132 0.02168 Eigenvalues --- 0.02172 0.02178 0.02201 0.02207 0.02231 Eigenvalues --- 0.02300 0.02370 0.02406 0.02473 0.02512 Eigenvalues --- 0.02542 0.03905 0.04708 0.04791 0.05489 Eigenvalues --- 0.05820 0.06260 0.06558 0.07182 0.07396 Eigenvalues --- 0.07780 0.08353 0.09411 0.12085 0.12698 Eigenvalues --- 0.15188 0.15719 0.15824 0.15913 0.15954 Eigenvalues --- 0.15989 0.16003 0.16005 0.16027 0.16088 Eigenvalues --- 0.16239 0.16615 0.18775 0.20733 0.22038 Eigenvalues --- 0.22666 0.22951 0.23168 0.23550 0.23748 Eigenvalues --- 0.23899 0.24269 0.24437 0.24745 0.24950 Eigenvalues --- 0.25058 0.25175 0.25404 0.25816 0.26118 Eigenvalues --- 0.27279 0.28485 0.31871 0.33185 0.34245 Eigenvalues --- 0.34400 0.34703 0.34962 0.35201 0.35320 Eigenvalues --- 0.35356 0.35377 0.35447 0.35548 0.35741 Eigenvalues --- 0.35824 0.35941 0.36380 0.36705 0.39689 Eigenvalues --- 0.40187 0.40854 0.41258 0.41746 0.42396 Eigenvalues --- 0.42927 0.43584 0.44541 0.45454 0.45570 Eigenvalues --- 0.46343 0.46473 0.46710 0.46870 0.48720 Eigenvalues --- 0.49202 0.50623 0.51472 0.51836 0.52170 Eigenvalues --- 0.53326 0.54205 0.54389 0.55517 0.56734 Eigenvalues --- 0.59868 0.66051 1.26360 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-9.12857071D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.99548700D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005462 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35171 0.00000 0.00000 0.00000 0.00000 3.35171 R2 3.19143 -0.00000 0.00000 -0.00000 -0.00000 3.19143 R3 2.54395 0.00000 0.00000 0.00000 0.00000 2.54395 R4 2.58843 0.00000 0.00000 0.00000 0.00000 2.58843 R5 1.82716 -0.00000 0.00000 0.00000 0.00000 1.82716 R6 2.66266 0.00000 0.00000 0.00000 0.00000 2.66266 R7 2.56906 0.00000 0.00000 0.00000 0.00000 2.56906 R8 2.49480 0.00000 0.00000 0.00000 0.00000 2.49480 R9 2.55550 0.00000 0.00000 -0.00000 -0.00000 2.55550 R10 2.49586 -0.00000 0.00000 -0.00000 -0.00000 2.49586 R11 2.54658 -0.00000 0.00000 0.00000 0.00000 2.54658 R12 2.72388 0.00000 0.00000 -0.00000 -0.00000 2.72388 R13 2.53409 -0.00000 0.00000 0.00000 0.00000 2.53409 R14 2.53330 -0.00000 0.00000 -0.00000 -0.00000 2.53330 R15 2.19714 0.00000 0.00000 -0.00000 -0.00000 2.19714 R16 2.04410 0.00000 0.00000 0.00000 0.00000 2.04410 R17 2.04139 -0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92773 0.00000 0.00000 0.00000 0.00000 2.92773 R19 2.05594 0.00000 0.00000 0.00000 0.00000 2.05594 R20 2.06522 -0.00000 0.00000 -0.00000 -0.00000 2.06522 R21 2.96134 -0.00000 0.00000 -0.00000 -0.00000 2.96134 R22 2.79193 0.00000 0.00000 0.00000 0.00000 2.79193 R23 2.64311 -0.00000 0.00000 -0.00000 -0.00000 2.64311 R24 2.63810 0.00000 0.00000 -0.00000 -0.00000 2.63810 R25 2.62214 0.00000 0.00000 0.00000 0.00000 2.62214 R26 2.04746 0.00000 0.00000 -0.00000 -0.00000 2.04746 R27 2.64087 -0.00000 0.00000 -0.00000 -0.00000 2.64087 R28 2.60852 0.00000 0.00000 0.00000 0.00000 2.60852 R29 2.05886 -0.00000 0.00000 -0.00000 -0.00000 2.05886 R30 2.58381 0.00000 0.00000 0.00000 0.00000 2.58381 R31 2.61470 -0.00000 0.00000 -0.00000 -0.00000 2.61470 R32 2.05049 0.00000 0.00000 -0.00000 -0.00000 2.05049 R33 2.64925 -0.00000 0.00000 -0.00000 -0.00000 2.64925 R34 2.04380 -0.00000 0.00000 -0.00000 -0.00000 2.04380 R35 2.78098 -0.00000 0.00000 -0.00000 -0.00000 2.78098 R36 2.64897 -0.00000 0.00000 -0.00000 -0.00000 2.64897 R37 2.65011 -0.00000 0.00000 -0.00000 -0.00000 2.65011 R38 2.61927 0.00000 0.00000 0.00000 0.00000 2.61927 R39 2.04967 -0.00000 0.00000 0.00000 0.00000 2.04967 R40 2.64884 -0.00000 0.00000 0.00000 0.00000 2.64884 R41 2.04929 -0.00000 0.00000 0.00000 0.00000 2.04929 R42 2.64986 -0.00000 0.00000 0.00000 0.00000 2.64986 R43 2.70227 -0.00000 0.00000 0.00000 0.00000 2.70227 R44 2.61788 0.00000 0.00000 0.00000 0.00000 2.61788 R45 2.04958 -0.00000 0.00000 0.00000 0.00000 2.04958 R46 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 A1 1.55408 0.00000 0.00000 -0.00000 -0.00000 1.55408 A2 1.90395 -0.00000 0.00000 -0.00000 -0.00000 1.90395 A3 1.78736 -0.00000 0.00000 0.00000 0.00000 1.78736 A4 1.78522 0.00000 0.00000 0.00000 0.00000 1.78522 A5 1.91534 -0.00000 0.00000 -0.00000 -0.00000 1.91534 A6 2.11169 0.00000 0.00000 0.00000 0.00000 2.11169 A7 2.25562 -0.00000 0.00000 -0.00000 -0.00000 2.25562 A8 1.95879 0.00000 0.00000 -0.00000 -0.00000 1.95879 A9 2.01111 -0.00000 0.00000 -0.00000 -0.00000 2.01111 A10 2.15108 -0.00000 0.00000 -0.00000 -0.00000 2.15108 A11 2.12097 0.00000 0.00000 0.00000 0.00000 2.12097 A12 1.92573 0.00000 0.00000 -0.00000 -0.00000 1.92573 A13 2.21571 0.00000 0.00000 0.00000 0.00000 2.21571 A14 2.14175 -0.00000 0.00000 0.00000 0.00000 2.14175 A15 1.96064 0.00000 0.00000 0.00000 0.00000 1.96064 A16 1.87779 -0.00000 0.00000 0.00000 0.00000 1.87780 A17 1.90825 -0.00000 0.00000 -0.00000 -0.00000 1.90825 A18 1.92050 0.00000 0.00000 -0.00000 -0.00000 1.92050 A19 1.88329 -0.00000 0.00000 0.00000 0.00000 1.88329 A20 1.91325 0.00000 0.00000 0.00000 0.00000 1.91325 A21 1.83657 -0.00000 0.00000 -0.00000 -0.00000 1.83657 A22 1.95189 0.00000 0.00000 0.00000 0.00000 1.95189 A23 1.95713 0.00000 0.00000 -0.00000 -0.00000 1.95713 A24 1.93242 0.00000 0.00000 -0.00000 -0.00000 1.93242 A25 1.93987 -0.00000 0.00000 -0.00000 -0.00000 1.93987 A26 1.84811 -0.00000 0.00000 0.00000 0.00000 1.84811 A27 2.09260 0.00000 0.00000 -0.00000 -0.00000 2.09260 A28 2.12556 -0.00000 0.00000 0.00000 0.00000 2.12556 A29 2.06365 -0.00000 0.00000 -0.00000 -0.00000 2.06365 A30 2.07796 0.00000 0.00000 0.00000 0.00000 2.07796 A31 2.13509 -0.00000 0.00000 -0.00000 -0.00000 2.13509 A32 2.06842 0.00000 0.00000 0.00000 0.00000 2.06842 A33 2.06561 -0.00000 0.00000 -0.00000 -0.00000 2.06561 A34 2.09008 -0.00000 0.00000 -0.00000 -0.00000 2.09008 A35 2.12604 0.00000 0.00000 0.00000 0.00000 2.12604 A36 2.06471 0.00000 0.00000 -0.00000 -0.00000 2.06471 A37 2.06921 -0.00000 0.00000 0.00000 0.00000 2.06921 A38 2.14753 -0.00000 0.00000 -0.00000 -0.00000 2.14753 A39 2.09941 -0.00000 0.00000 -0.00000 -0.00000 2.09941 A40 2.05638 -0.00000 0.00000 -0.00000 -0.00000 2.05638 A41 2.09590 -0.00000 0.00000 -0.00000 -0.00000 2.09590 A42 2.13015 0.00000 0.00000 0.00000 0.00000 2.13015 A43 2.23128 0.00000 0.00000 -0.00000 -0.00000 2.23128 A44 2.04205 -0.00000 0.00000 0.00000 0.00000 2.04205 A45 2.00983 -0.00000 0.00000 0.00000 0.00000 2.00983 A46 1.96597 -0.00000 0.00000 -0.00000 -0.00000 1.96597 A47 2.19053 0.00000 0.00000 -0.00000 -0.00000 2.19053 A48 2.12545 0.00000 0.00000 0.00000 0.00000 2.12545 A49 1.94827 0.00000 0.00000 -0.00000 -0.00000 1.94827 A50 2.09913 -0.00000 0.00000 0.00000 0.00000 2.09913 A51 2.23575 0.00000 0.00000 -0.00000 -0.00000 2.23575 A52 1.99761 -0.00000 0.00000 0.00000 0.00000 1.99761 A53 2.09658 0.00000 0.00000 0.00000 0.00000 2.09658 A54 2.18894 -0.00000 0.00000 -0.00000 -0.00000 2.18894 A55 2.12328 0.00000 0.00000 -0.00000 -0.00000 2.12328 A56 2.08081 -0.00000 0.00000 0.00000 0.00000 2.08081 A57 2.07910 0.00000 0.00000 0.00000 0.00000 2.07910 A58 2.10587 -0.00000 0.00000 -0.00000 -0.00000 2.10587 A59 2.10805 -0.00000 0.00000 -0.00000 -0.00000 2.10805 A60 2.06926 0.00000 0.00000 0.00000 0.00000 2.06926 A61 2.08989 0.00000 0.00000 -0.00000 -0.00000 2.08989 A62 2.09968 0.00000 0.00000 0.00000 0.00000 2.09968 A63 2.09362 -0.00000 0.00000 -0.00000 -0.00000 2.09362 A64 2.09562 -0.00000 0.00000 0.00000 0.00000 2.09562 A65 2.09272 -0.00000 0.00000 -0.00000 -0.00000 2.09272 A66 2.09485 0.00000 0.00000 -0.00000 -0.00000 2.09484 A67 2.08939 -0.00000 0.00000 -0.00000 -0.00000 2.08939 A68 2.09326 0.00000 0.00000 0.00000 0.00000 2.09326 A69 2.10054 0.00000 0.00000 0.00000 0.00000 2.10054 A70 2.10651 0.00000 0.00000 -0.00000 -0.00000 2.10651 A71 2.07810 -0.00000 0.00000 0.00000 0.00000 2.07810 A72 2.09858 0.00000 0.00000 0.00000 0.00000 2.09858 A73 3.14116 -0.00000 0.00000 0.00000 0.00000 3.14117 A74 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00601 -0.00000 0.00000 -0.00000 -0.00000 -0.00601 D2 3.08279 -0.00000 0.00000 -0.00000 -0.00000 3.08279 D3 0.00033 0.00000 0.00000 -0.00000 -0.00000 0.00033 D4 3.13428 0.00000 0.00000 -0.00001 -0.00001 3.13427 D5 -2.88653 -0.00000 0.00000 -0.00001 -0.00001 -2.88654 D6 -0.78742 -0.00000 0.00000 -0.00001 -0.00001 -0.78743 D7 1.28560 0.00000 0.00000 -0.00000 -0.00000 1.28559 D8 0.00247 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0.00000 0.01023 D27 -3.08082 0.00000 0.00000 0.00001 0.00001 -3.08081 D28 -0.01016 0.00000 0.00000 -0.00000 -0.00000 -0.01016 D29 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D30 1.13873 -0.00000 0.00000 -0.00000 -0.00000 1.13872 D31 -0.97318 -0.00000 0.00000 -0.00000 -0.00000 -0.97318 D32 -3.02213 -0.00000 0.00000 -0.00000 -0.00000 -3.02214 D33 -3.05283 0.00000 0.00000 -0.00000 -0.00000 -3.05283 D34 1.11845 -0.00000 0.00000 -0.00000 -0.00000 1.11845 D35 -0.93050 -0.00000 0.00000 -0.00000 -0.00000 -0.93051 D36 -0.96598 0.00000 0.00000 -0.00000 -0.00000 -0.96598 D37 -3.07789 -0.00000 0.00000 -0.00000 -0.00000 -3.07789 D38 1.15635 -0.00000 0.00000 -0.00000 -0.00000 1.15634 D39 -0.04640 0.00000 0.00000 -0.00000 -0.00000 -0.04641 D40 -3.13060 0.00000 0.00000 -0.00000 -0.00000 -3.13060 D41 1.99573 -0.00000 0.00000 -0.00000 -0.00000 1.99573 D42 -1.08846 -0.00000 0.00000 -0.00000 -0.00000 -1.08846 D43 -2.18300 -0.00000 0.00000 -0.00000 -0.00000 -2.18300 D44 1.01599 -0.00000 0.00000 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-3.13892 D63 -3.11008 0.00000 0.00000 -0.00000 -0.00000 -3.11008 D64 0.09294 -0.00000 0.00000 -0.00000 -0.00000 0.09293 D65 0.09040 0.00000 0.00000 -0.00000 -0.00000 0.09039 D66 -2.98977 -0.00000 0.00000 -0.00000 -0.00000 -2.98978 D67 -0.03950 0.00000 0.00000 0.00000 0.00000 -0.03950 D68 3.03772 0.00000 0.00000 0.00000 0.00000 3.03773 D69 3.05696 0.00000 0.00000 0.00000 0.00000 3.05696 D70 -0.04207 -0.00000 0.00000 0.00000 0.00000 -0.04207 D71 0.07944 0.00000 0.00000 -0.00001 -0.00001 0.07943 D72 -3.11947 -0.00000 0.00000 -0.00001 -0.00001 -3.11948 D73 -3.07084 0.00000 0.00000 -0.00000 -0.00000 -3.07084 D74 0.01344 -0.00000 0.00000 -0.00000 -0.00000 0.01343 D75 0.00547 -0.00000 0.00000 0.00000 0.00000 0.00548 D76 3.13649 0.00000 0.00000 -0.00000 -0.00000 3.13649 D77 -3.12772 -0.00000 0.00000 0.00001 0.00001 -3.12771 D78 0.00329 0.00000 0.00000 0.00001 0.00001 0.00330 D79 -3.07995 0.00000 0.00000 0.00008 0.00008 -3.07987 D80 0.06165 0.00000 0.00000 0.00008 0.00008 0.06173 D81 0.07278 0.00000 0.00000 0.00008 0.00008 0.07286 D82 -3.06880 0.00000 0.00000 0.00008 0.00008 -3.06872 D83 -3.13895 -0.00000 0.00000 -0.00000 -0.00000 -3.13895 D84 0.00805 0.00000 0.00000 0.00001 0.00001 0.00805 D85 0.00263 -0.00000 0.00000 0.00000 0.00000 0.00263 D86 -3.13355 0.00000 0.00000 0.00001 0.00001 -3.13355 D87 3.13923 0.00000 0.00000 -0.00000 -0.00000 3.13923 D88 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D89 -0.00236 -0.00000 0.00000 -0.00000 -0.00000 -0.00236 D90 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 D91 -0.00097 0.00000 0.00000 -0.00000 -0.00000 -0.00097 D92 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D93 3.13534 -0.00000 0.00000 -0.00001 -0.00001 3.13533 D94 -0.00444 -0.00000 0.00000 -0.00000 -0.00000 -0.00445 D95 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D96 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D97 3.13878 -0.00000 0.00000 -0.00000 -0.00000 3.13878 D98 -0.00211 0.00000 0.00000 -0.00000 -0.00000 -0.00211 D99 0.00127 -0.00000 0.00000 0.00000 0.00000 0.00127 D100 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D101 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D102 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D103 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D104 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D105 -3.14048 0.00000 0.00000 0.00000 0.00000 -3.14047 D106 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000338 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-9.698671D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189111 5.348776 7.722799 2 9 0 -0.345420 7.423392 1.452388 3 9 0 2.948273 10.165693 4.809976 4 8 0 2.718522 5.927429 5.037916 5 1 0 1.770788 5.741472 4.992154 6 7 0 5.181579 6.079617 1.631572 7 7 0 4.919076 8.144122 2.521568 8 7 0 4.750288 7.192595 3.467532 9 7 0 1.878808 7.720683 8.749004 10 7 0 -0.095685 9.158456 15.950909 11 6 0 5.175241 7.425965 1.443136 12 6 0 4.906176 5.971954 2.918224 13 6 0 4.411832 7.545783 4.823402 14 6 0 2.910773 7.319999 5.133459 15 6 0 2.010851 8.103658 4.117711 16 6 0 1.194632 7.402380 3.224247 17 6 0 0.434517 8.112708 2.306085 18 6 0 0.409022 9.509918 2.294808 19 6 0 1.248569 10.186715 3.156507 20 6 0 2.045486 9.496297 4.026990 21 6 0 2.558657 7.840121 6.470722 22 6 0 2.200608 7.117796 7.595227 23 6 0 1.755471 5.497124 9.348256 24 6 0 1.636420 6.840598 9.730744 25 6 0 1.267195 7.315451 11.073831 26 6 0 1.078142 6.427464 12.141874 27 6 0 0.727484 6.897146 13.397899 28 6 0 0.561003 8.273573 13.604082 29 6 0 0.749965 9.170862 12.543205 30 6 0 1.100014 8.690658 11.291808 31 6 0 0.198907 8.761896 14.898404 32 1 0 5.370864 7.891867 0.486726 33 1 0 4.811313 5.058986 3.487827 34 1 0 1.176815 6.319841 3.183088 35 1 0 -0.311541 10.012493 1.650434 36 1 0 2.570858 8.917494 6.599151 37 1 0 1.598806 4.614578 9.953463 38 1 0 1.207710 5.359293 12.005258 39 1 0 0.583436 6.205102 14.220289 40 1 0 0.621101 10.235496 12.705334 41 1 0 1.247572 9.376690 10.465400 42 1 0 4.667942 8.593793 4.963861 43 1 0 4.993821 6.930069 5.513727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.074315 0.000000 3 F 5.680101 5.444450 0.000000 4 O 2.797089 4.947895 4.250603 0.000000 5 H 2.790273 4.453890 4.581854 0.966889 0.000000 6 N 6.825836 5.690831 5.637900 4.206304 4.800141 7 N 6.505342 5.420103 3.634230 4.011007 4.667787 8 N 5.297791 5.484553 3.726758 2.862661 3.647965 9 N 2.602946 7.633883 4.757916 4.206311 4.247689 10 N 9.350709 14.604107 11.593127 11.724023 11.629868 11 C 7.257124 5.520669 4.878637 4.604728 5.198398 12 C 5.554703 5.642217 4.999956 3.046459 3.766294 13 C 4.263078 5.831824 3.001018 2.352103 3.202988 14 C 3.333345 4.915666 2.864266 1.409021 1.952250 15 C 4.540683 3.621978 2.368539 2.466485 2.530257 16 C 5.044130 2.347698 3.636715 2.790541 2.493204 17 C 6.329195 1.346201 4.099170 4.177922 3.824048 18 C 7.067312 2.373278 3.633718 5.068792 4.830244 19 C 6.718727 3.616736 2.371370 4.882825 4.837612 20 C 5.557118 4.079454 1.369738 3.769850 3.886606 21 C 2.812660 5.813003 2.884123 2.395178 2.685373 22 C 1.773651 6.656585 4.195986 2.867934 2.975735 23 C 1.688834 8.394581 6.619236 4.437528 4.362976 24 C 2.561805 8.532205 6.082037 4.901780 4.866248 25 C 3.993389 9.756247 7.084192 6.361228 6.302207 26 C 4.682526 10.829752 8.439697 7.308016 7.215875 27 C 6.061400 12.005136 9.453450 8.648346 8.548720 28 C 6.767176 12.215076 9.306743 9.139938 9.057616 29 C 6.317895 11.280946 8.100931 8.409782 8.355906 30 C 5.009205 10.025440 6.899706 7.026106 6.988081 31 C 8.191435 13.523433 10.550167 10.564652 10.475092 32 H 8.303711 5.816174 5.452497 5.622035 6.154968 33 H 4.989480 6.027050 5.594413 2.745314 3.460287 34 H 4.751493 2.555455 4.536012 2.443611 1.989983 35 H 8.054634 2.596886 4.542308 6.110979 5.809028 36 H 3.760860 6.101327 2.213953 3.376352 3.648242 37 H 2.421440 9.161754 7.687093 5.209601 5.090585 38 H 4.393486 10.864428 8.826275 7.151866 7.046045 39 H 6.747508 12.859483 10.480111 9.431419 9.315752 40 H 7.152926 11.639196 8.231481 9.041455 9.000621 41 H 4.963109 9.358814 5.958081 6.596869 6.591281 42 H 4.928131 6.231700 2.334911 3.303819 4.065715 43 H 3.904726 6.726466 3.892144 2.531535 3.474586 6 7 8 9 10 6 N 0.000000 7 N 2.263444 0.000000 8 N 2.189859 1.352310 0.000000 9 N 8.016185 6.942873 6.034751 0.000000 10 N 15.568307 14.370940 13.534503 7.604818 0.000000 11 C 1.359486 1.320751 2.081640 8.020538 15.532536 12 C 1.320194 2.208125 1.347593 6.798603 14.318635 13 C 3.595822 2.431820 1.441415 4.675163 12.113622 14 C 4.354116 3.396239 2.485028 3.781224 11.376991 15 C 4.509007 3.317692 2.959271 4.648975 12.065433 16 C 4.492445 3.862049 3.570139 5.576052 12.911881 17 C 5.207977 4.489843 4.563053 6.614444 13.695107 18 C 5.914740 4.717775 5.058839 6.856986 13.669943 19 C 5.887466 4.248289 4.617741 6.144471 12.905854 20 C 5.219848 3.514569 3.596664 5.047573 12.119348 21 C 5.778968 4.610837 3.773816 2.380552 9.932648 22 C 6.747531 5.846830 4.852249 1.340981 8.902510 23 C 8.463139 7.976130 6.813696 2.306194 7.773491 24 C 8.873772 8.027903 7.003420 1.340566 6.860256 25 C 10.295919 9.336174 8.366768 2.437849 5.388878 26 C 11.288297 10.499999 9.450624 3.718206 4.831660 27 C 12.607687 11.722584 10.718322 4.859629 3.508417 28 C 13.019376 11.909311 11.021264 5.061036 2.592654 29 C 12.176154 10.902702 10.113553 4.215836 3.511086 30 C 10.807260 9.581287 8.762876 2.830764 4.832779 31 C 14.423261 13.260758 12.403330 6.459204 1.162675 32 H 2.151918 2.099601 3.123988 8.971566 16.450787 33 H 2.150458 3.234708 2.134578 6.585150 14.007595 34 H 4.301517 4.215463 3.689488 5.782263 13.141318 35 H 6.755904 5.622192 6.072544 7.774298 14.327580 36 H 6.288581 4.768534 4.187151 2.556004 9.727482 37 H 9.178043 8.872144 7.658022 3.343204 7.712814 38 H 11.132110 10.557930 9.423567 4.077957 5.630333 39 H 13.402778 12.626070 11.574091 5.823224 3.489778 40 H 12.676651 11.249690 10.566286 4.853726 3.493931 41 H 10.216830 8.837627 8.124620 2.467151 5.651794 42 H 4.205836 2.496011 2.051618 4.782143 11.988587 43 H 3.978649 3.229942 2.077291 4.560197 11.823855 11 12 13 14 15 11 C 0.000000 12 C 2.088643 0.000000 13 C 3.467470 2.520123 0.000000 14 C 4.330996 3.272022 1.549288 0.000000 15 C 4.198331 3.790229 2.563968 1.567075 0.000000 16 C 4.360981 3.989402 3.595586 2.568466 1.398672 17 C 4.867316 4.995326 4.741026 3.841130 2.401438 18 C 5.271152 5.755887 5.125826 4.371778 2.804710 19 C 5.096679 5.585614 4.445142 3.858669 2.417460 20 C 4.556088 4.672677 3.168338 2.590226 1.396021 21 C 5.682839 4.649854 2.496909 1.477425 2.430268 22 C 6.840440 5.523351 3.571512 2.570120 3.619536 23 C 8.826447 7.176190 5.632722 4.735198 5.849601 24 C 9.030523 7.606331 5.681743 4.794666 5.765557 25 C 10.394004 9.031118 7.000690 6.163553 7.040021 26 C 11.499836 9.996853 8.119370 7.298838 8.250258 27 C 12.766305 11.319940 9.355060 8.558418 9.445877 28 C 13.034501 11.762888 9.615555 8.842068 9.598029 29 C 12.076393 10.961175 8.697443 7.937198 8.585902 30 C 10.733278 9.591410 7.356573 6.563750 7.255471 31 C 14.408082 13.170682 10.987872 10.236573 10.951701 32 H 1.081690 3.132760 4.454916 5.288782 4.951626 33 H 3.148936 1.080258 2.850879 3.381175 4.184420 34 H 4.498706 3.754905 3.828695 2.794794 2.179711 35 H 6.069422 6.719957 6.201825 5.455667 3.889038 36 H 5.965900 5.261097 2.902423 2.194490 2.670857 37 H 9.649893 7.891499 6.543899 5.680932 6.811715 38 H 11.470434 9.829964 8.162487 7.346183 8.389873 39 H 13.631977 12.102773 10.235015 9.446161 10.378059 40 H 12.468791 11.503355 9.150358 8.430658 8.956752 41 H 10.031608 9.051933 6.722864 5.951958 6.518923 42 H 3.743885 3.333981 1.087955 2.176915 2.831313 43 H 4.104696 2.768086 1.092869 2.153077 3.496324 16 17 18 19 20 16 C 0.000000 17 C 1.387574 0.000000 18 C 2.433671 1.397488 0.000000 19 C 2.785681 2.384828 1.380369 0.000000 20 C 2.398508 2.733324 2.382992 1.367295 0.000000 21 C 3.548490 4.682999 4.984717 4.266949 2.996346 22 C 4.494268 5.664270 6.084937 5.479678 4.291112 23 C 6.438014 7.627475 8.225968 7.783762 6.662834 24 C 6.545631 7.628132 7.995305 7.386983 6.304988 25 C 7.850401 8.843209 9.089741 8.421907 7.417533 26 C 8.971517 9.999853 10.339920 9.741552 8.729538 27 C 10.196896 11.162068 11.410811 10.769350 9.813595 28 C 10.435585 11.299850 11.377667 10.643527 9.768286 29 C 9.495696 10.296496 10.259670 9.454663 8.620336 30 C 8.170322 9.028851 9.060611 8.273051 7.370248 31 C 11.795155 12.611243 12.627521 11.874512 11.051553 32 H 5.017423 5.265583 5.523326 5.421013 5.115253 33 H 4.317564 5.466085 6.372932 6.252722 5.256447 34 H 1.083467 2.129440 3.399285 3.867631 3.399505 35 H 3.399726 2.143750 1.089501 2.175443 3.386747 36 H 3.947094 4.862309 4.853026 3.900149 2.688315 37 H 7.295036 8.489692 9.167057 8.796021 7.691150 38 H 9.015572 10.112027 10.590487 10.079983 9.026042 39 H 11.077905 12.066872 12.376159 11.777220 10.810777 40 H 9.911937 10.615339 10.437935 9.569545 8.825471 41 H 7.505665 8.296574 8.214590 7.353643 6.488767 42 H 4.063202 5.021664 5.108965 4.182827 2.927374 43 H 4.460789 5.698672 6.167450 5.494464 4.181936 21 22 23 24 25 21 C 0.000000 22 C 1.383641 0.000000 23 C 3.796701 2.428545 0.000000 24 C 3.532323 2.226113 1.401924 0.000000 25 C 4.809549 3.607079 2.553886 1.471630 0.000000 26 C 6.029054 4.733761 3.021359 2.509164 1.401777 27 C 7.226906 5.990809 4.406408 3.778543 2.422304 28 C 7.420466 6.334861 5.219912 4.267632 2.796225 29 C 6.474356 5.549949 4.971427 3.758440 2.422630 30 C 5.108221 4.165324 3.795481 2.479390 1.402376 31 C 8.800222 7.748953 6.624633 5.697591 4.226204 32 H 6.612065 7.821796 9.865727 10.025124 11.369220 33 H 4.659060 5.284431 6.623802 7.226901 8.671786 34 H 3.876761 4.599114 6.246679 6.584392 7.953819 35 H 6.016013 7.073240 9.160652 8.896453 9.928084 36 H 1.085070 2.090016 4.463335 3.872150 4.928371 37 H 4.843028 3.491353 1.081531 2.237450 2.942772 38 H 6.213747 4.850418 2.716377 2.747994 2.167406 39 H 8.162755 6.880386 5.060791 4.654959 3.405965 40 H 6.954303 6.190969 5.916835 4.626488 3.406743 41 H 4.476320 3.774755 4.069029 2.668836 2.149251 42 H 2.699581 3.897485 6.106944 5.914981 7.108514 43 H 2.770209 3.488541 5.219564 5.391046 6.704552 26 27 28 29 30 26 C 0.000000 27 C 1.386059 0.000000 28 C 2.411142 1.401706 0.000000 29 C 2.791952 2.429154 1.402245 0.000000 30 C 2.417672 2.791251 2.410622 1.385324 0.000000 31 C 3.717671 2.451163 1.429980 2.453136 3.718144 32 H 12.506575 13.756775 13.976605 12.974869 11.645945 33 H 9.523751 10.875018 11.434042 10.742530 9.373629 34 H 8.959976 10.240974 10.620424 9.793994 8.448551 35 H 11.173807 12.197864 12.110940 10.976684 9.833404 36 H 6.257015 7.328220 7.315956 6.221867 4.922994 37 H 2.889082 4.222968 5.271840 5.309145 4.319073 38 H 1.084639 2.129568 3.386370 3.876464 3.408607 39 H 2.148019 1.084435 2.158423 3.411169 3.875673 40 H 3.876529 3.411091 2.158819 1.084591 2.148007 41 H 3.396646 3.875329 3.396993 2.146451 1.084142 42 H 8.312853 9.462496 9.571986 8.551609 7.265151 43 H 7.714758 8.964535 9.322485 8.511465 7.186629 31 32 33 34 35 31 C 0.000000 32 H 15.336315 0.000000 33 H 12.852513 4.164724 0.000000 34 H 12.007021 5.227972 3.859042 0.000000 35 H 13.316653 6.175841 7.359137 4.266136 0.000000 36 H 8.632958 6.801007 5.439491 4.512277 5.830698 37 H 6.603969 10.704586 7.233405 6.994567 10.085990 38 H 4.578830 12.506893 9.253257 8.874361 11.453505 39 H 2.672994 14.641564 11.591991 11.053735 13.164287 40 H 2.675686 13.317178 11.371744 10.310884 11.096412 41 H 4.596650 10.898632 8.945912 7.898190 8.974336 42 H 10.894754 4.586015 3.833288 4.531002 6.147093 43 H 10.696679 5.132052 2.763790 4.513734 7.250740 36 37 38 39 40 36 H 0.000000 37 H 5.541785 0.000000 38 H 6.613998 2.217526 0.000000 39 H 8.329986 4.665463 2.451831 0.000000 40 H 6.544016 6.334305 4.961005 4.305877 0.000000 41 H 4.112156 4.802411 4.302584 4.959762 2.479378 42 H 2.678940 7.081658 8.486252 10.395696 8.888336 43 H 3.316437 6.049701 7.677366 9.786792 9.042441 41 42 43 41 H 0.000000 42 H 6.525243 0.000000 43 H 6.673785 1.782281 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149782 0.0583448 0.0552109 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4230980437 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-76523.chk" B after Tr= -0.000076 0.000043 -0.000025 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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1648. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2304 399. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1648. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3190 1095. Error on total polarization charges = 0.00859 SCF Done: E(RAPF) = -1753.54146661 A.U. after 5 cycles NFock= 5 Conv=0.94D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000426 0.000000016 0.000000058 2 9 -0.000001155 -0.000000416 0.000000563 3 9 -0.000000729 0.000000008 -0.000000253 4 8 -0.000000280 -0.000000030 -0.000000049 5 1 -0.000000215 -0.000000107 0.000000127 6 7 -0.000000954 0.000000178 -0.000000620 7 7 -0.000001047 0.000000166 -0.000000645 8 7 -0.000000671 0.000000188 -0.000000536 9 7 0.000000363 0.000000059 -0.000000040 10 7 0.000001803 0.000000032 0.000000456 11 6 -0.000001180 0.000000140 -0.000000628 12 6 -0.000000748 0.000000172 -0.000000601 13 6 -0.000000488 0.000000152 -0.000000484 14 6 -0.000000285 0.000000142 -0.000000205 15 6 -0.000000651 -0.000000197 0.000000084 16 6 -0.000000777 -0.000000179 0.000000216 17 6 -0.000001066 -0.000000352 0.000000326 18 6 -0.000001166 -0.000000234 0.000000362 19 6 -0.000001111 -0.000000296 0.000000118 20 6 -0.000000840 -0.000000003 -0.000000056 21 6 -0.000000122 0.000000033 -0.000000178 22 6 0.000000181 0.000000012 0.000000085 23 6 0.000000760 0.000000039 0.000000097 24 6 0.000000733 -0.000000031 0.000000234 25 6 0.000000920 0.000000057 0.000000196 26 6 0.000001248 0.000000027 0.000000270 27 6 0.000001459 0.000000059 0.000000363 28 6 0.000001387 0.000000019 0.000000361 29 6 0.000001080 0.000000018 0.000000284 30 6 0.000000859 0.000000014 0.000000198 31 6 0.000001624 0.000000002 0.000000348 32 1 -0.000001437 0.000000144 -0.000000696 33 1 -0.000000481 0.000000177 -0.000000489 34 1 -0.000000690 -0.000000210 0.000000260 35 1 -0.000001409 -0.000000428 0.000000489 36 1 -0.000000206 0.000000049 -0.000000124 37 1 0.000000956 0.000000016 0.000000208 38 1 0.000001325 0.000000042 0.000000277 39 1 0.000001730 0.000000049 0.000000370 40 1 0.000000998 0.000000006 0.000000258 41 1 0.000000598 0.000000009 0.000000153 42 1 -0.000000512 0.000000203 -0.000000578 43 1 -0.000000231 0.000000256 -0.000000579 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001803 RMS 0.000000603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000104 RMS 0.000000025 Search for a local minimum. Step number 54 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 54 DE= -9.55D-12 DEPred=-9.70D-12 R= 9.85D-01 Trust test= 9.85D-01 RLast= 1.64D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00054 0.00322 0.00473 0.00597 0.00878 Eigenvalues --- 0.01193 0.01508 0.01535 0.01701 0.01786 Eigenvalues --- 0.01820 0.01865 0.01912 0.02024 0.02064 Eigenvalues --- 0.02065 0.02100 0.02127 0.02132 0.02169 Eigenvalues --- 0.02171 0.02176 0.02201 0.02208 0.02233 Eigenvalues --- 0.02304 0.02370 0.02410 0.02473 0.02513 Eigenvalues --- 0.02540 0.03902 0.04713 0.04796 0.05493 Eigenvalues --- 0.05840 0.06249 0.06564 0.07232 0.07401 Eigenvalues --- 0.07770 0.08354 0.09418 0.12116 0.12704 Eigenvalues --- 0.15185 0.15721 0.15846 0.15914 0.15953 Eigenvalues --- 0.15990 0.16003 0.16005 0.16028 0.16090 Eigenvalues --- 0.16234 0.16596 0.18805 0.20717 0.22038 Eigenvalues --- 0.22666 0.22955 0.23168 0.23545 0.23749 Eigenvalues --- 0.23901 0.24280 0.24441 0.24761 0.24945 Eigenvalues --- 0.25058 0.25181 0.25417 0.25814 0.26117 Eigenvalues --- 0.27299 0.28499 0.31879 0.33201 0.34238 Eigenvalues --- 0.34399 0.34697 0.34963 0.35202 0.35317 Eigenvalues --- 0.35356 0.35377 0.35446 0.35548 0.35742 Eigenvalues --- 0.35823 0.35940 0.36372 0.36700 0.39689 Eigenvalues --- 0.40208 0.40685 0.41188 0.41729 0.42392 Eigenvalues --- 0.42977 0.43604 0.44561 0.45463 0.45610 Eigenvalues --- 0.46303 0.46476 0.46718 0.46869 0.48713 Eigenvalues --- 0.49175 0.50565 0.51459 0.51795 0.52155 Eigenvalues --- 0.53342 0.54240 0.54352 0.55546 0.56761 Eigenvalues --- 0.59857 0.66067 1.26363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-1.55261546D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37592 0.62408 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003297 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35171 0.00000 -0.00000 0.00000 -0.00000 3.35171 R2 3.19143 -0.00000 0.00000 -0.00000 0.00000 3.19143 R3 2.54395 -0.00000 -0.00000 0.00000 -0.00000 2.54395 R4 2.58843 -0.00000 -0.00000 0.00000 -0.00000 2.58843 R5 1.82716 -0.00000 -0.00000 -0.00000 -0.00000 1.82716 R6 2.66266 0.00000 -0.00000 0.00000 0.00000 2.66266 R7 2.56906 -0.00000 -0.00000 0.00000 0.00000 2.56906 R8 2.49480 -0.00000 -0.00000 0.00000 0.00000 2.49480 R9 2.55550 0.00000 0.00000 0.00000 0.00000 2.55550 R10 2.49586 -0.00000 0.00000 -0.00000 -0.00000 2.49586 R11 2.54658 0.00000 -0.00000 0.00000 -0.00000 2.54658 R12 2.72388 0.00000 0.00000 0.00000 0.00000 2.72388 R13 2.53409 -0.00000 -0.00000 -0.00000 -0.00000 2.53409 R14 2.53330 0.00000 0.00000 0.00000 0.00000 2.53330 R15 2.19714 0.00000 0.00000 0.00000 0.00000 2.19714 R16 2.04410 -0.00000 -0.00000 -0.00000 -0.00000 2.04410 R17 2.04139 0.00000 -0.00000 0.00000 0.00000 2.04139 R18 2.92773 -0.00000 -0.00000 0.00000 -0.00000 2.92773 R19 2.05594 0.00000 -0.00000 0.00000 -0.00000 2.05594 R20 2.06522 0.00000 0.00000 -0.00000 0.00000 2.06522 R21 2.96134 -0.00000 0.00000 -0.00000 -0.00000 2.96134 R22 2.79193 -0.00000 -0.00000 0.00000 -0.00000 2.79193 R23 2.64311 -0.00000 0.00000 -0.00000 0.00000 2.64311 R24 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R25 2.62214 -0.00000 -0.00000 0.00000 -0.00000 2.62214 R26 2.04746 0.00000 0.00000 0.00000 0.00000 2.04746 R27 2.64087 0.00000 0.00000 -0.00000 0.00000 2.64087 R28 2.60852 -0.00000 -0.00000 0.00000 -0.00000 2.60852 R29 2.05886 -0.00000 0.00000 -0.00000 -0.00000 2.05886 R30 2.58381 -0.00000 -0.00000 -0.00000 -0.00000 2.58381 R31 2.61470 0.00000 0.00000 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1.78522 -0.00000 -0.00000 0.00000 -0.00000 1.78522 A5 1.91534 -0.00000 0.00000 -0.00000 -0.00000 1.91534 A6 2.11169 -0.00000 -0.00000 0.00000 -0.00000 2.11169 A7 2.25562 0.00000 0.00000 0.00000 0.00000 2.25562 A8 1.95879 0.00000 0.00000 0.00000 0.00000 1.95879 A9 2.01111 0.00000 0.00000 0.00000 0.00000 2.01111 A10 2.15108 -0.00000 0.00000 -0.00000 -0.00000 2.15108 A11 2.12097 -0.00000 -0.00000 0.00000 0.00000 2.12097 A12 1.92573 0.00000 0.00000 0.00000 0.00000 1.92573 A13 2.21571 0.00000 -0.00000 0.00000 0.00000 2.21571 A14 2.14175 -0.00000 -0.00000 -0.00000 -0.00000 2.14175 A15 1.96064 -0.00000 -0.00000 0.00000 -0.00000 1.96064 A16 1.87780 -0.00000 -0.00000 -0.00000 -0.00000 1.87779 A17 1.90825 0.00000 0.00000 -0.00000 0.00000 1.90825 A18 1.92050 0.00000 0.00000 0.00000 0.00000 1.92050 A19 1.88329 0.00000 -0.00000 -0.00000 -0.00000 1.88329 A20 1.91325 -0.00000 -0.00000 -0.00000 -0.00000 1.91325 A21 1.83657 0.00000 0.00000 -0.00000 0.00000 1.83657 A22 1.95189 -0.00000 -0.00000 0.00000 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0.00000 0.07352 D59 3.14095 0.00000 -0.00000 -0.00000 -0.00000 3.14095 D60 -0.05873 -0.00000 -0.00000 -0.00000 -0.00000 -0.05873 D61 0.06076 -0.00000 0.00000 -0.00000 -0.00000 0.06076 D62 -3.13892 -0.00000 -0.00000 -0.00000 -0.00000 -3.13892 D63 -3.11008 -0.00000 0.00000 0.00000 0.00000 -3.11008 D64 0.09293 0.00000 0.00000 0.00000 0.00000 0.09293 D65 0.09039 0.00000 0.00000 0.00000 0.00000 0.09039 D66 -2.98978 0.00000 0.00000 0.00000 0.00000 -2.98977 D67 -0.03950 -0.00000 -0.00000 -0.00000 -0.00000 -0.03950 D68 3.03773 -0.00000 -0.00000 0.00000 -0.00000 3.03772 D69 3.05696 0.00000 -0.00000 -0.00000 -0.00000 3.05696 D70 -0.04207 -0.00000 -0.00000 -0.00000 -0.00000 -0.04207 D71 0.07943 -0.00000 0.00000 -0.00000 0.00000 0.07943 D72 -3.11948 0.00000 0.00001 -0.00000 0.00001 -3.11948 D73 -3.07084 -0.00000 0.00000 0.00000 0.00000 -3.07084 D74 0.01343 -0.00000 0.00000 -0.00000 0.00000 0.01343 D75 0.00548 0.00000 -0.00000 0.00000 -0.00000 0.00548 D76 3.13649 -0.00000 0.00000 0.00000 0.00000 3.13649 D77 -3.12771 0.00000 -0.00000 -0.00000 -0.00001 -3.12772 D78 0.00330 -0.00000 -0.00000 0.00000 -0.00000 0.00329 D79 -3.07987 -0.00000 -0.00005 0.00000 -0.00005 -3.07992 D80 0.06173 -0.00000 -0.00005 -0.00000 -0.00005 0.06168 D81 0.07286 -0.00000 -0.00005 -0.00000 -0.00005 0.07281 D82 -3.06872 -0.00000 -0.00005 -0.00000 -0.00005 -3.06878 D83 -3.13895 0.00000 0.00000 -0.00000 -0.00000 -3.13895 D84 0.00805 -0.00000 -0.00000 -0.00000 -0.00000 0.00805 D85 0.00263 0.00000 -0.00000 -0.00000 -0.00000 0.00263 D86 -3.13355 -0.00000 -0.00001 0.00000 -0.00001 -3.13355 D87 3.13923 0.00000 0.00000 0.00000 0.00000 3.13923 D88 -0.00122 -0.00000 -0.00000 0.00000 0.00000 -0.00122 D89 -0.00236 0.00000 0.00000 0.00000 0.00000 -0.00236 D90 3.14038 -0.00000 0.00000 -0.00000 0.00000 3.14038 D91 -0.00097 -0.00000 0.00000 -0.00000 0.00000 -0.00097 D92 -3.14075 -0.00000 -0.00000 0.00000 -0.00000 -3.14075 D93 3.13533 0.00000 0.00000 -0.00000 0.00000 3.13533 D94 -0.00445 0.00000 0.00000 -0.00000 0.00000 -0.00445 D95 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D96 3.14129 0.00000 -0.00000 0.00000 -0.00000 3.14129 D97 3.13878 0.00000 0.00000 -0.00000 0.00000 3.13878 D98 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D99 0.00127 0.00000 -0.00000 -0.00000 -0.00000 0.00127 D100 -3.14101 0.00000 -0.00000 0.00000 -0.00000 -3.14101 D101 -3.14102 0.00000 0.00000 -0.00000 0.00000 -3.14102 D102 -0.00012 0.00000 0.00000 -0.00000 0.00000 -0.00012 D103 0.00042 -0.00000 -0.00000 0.00000 -0.00000 0.00042 D104 3.14086 -0.00000 -0.00000 0.00000 -0.00000 3.14086 D105 -3.14047 -0.00000 -0.00000 -0.00000 -0.00000 -3.14048 D106 -0.00004 0.00000 -0.00000 0.00000 -0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000203 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.522229D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189130 5.348775 7.722802 2 9 0 -0.345432 7.423368 1.452408 3 9 0 2.948266 10.165692 4.809972 4 8 0 2.718541 5.927427 5.037919 5 1 0 1.770808 5.741464 4.992158 6 7 0 5.181581 6.079632 1.631562 7 7 0 4.919068 8.144135 2.521560 8 7 0 4.750292 7.192607 3.467525 9 7 0 1.878815 7.720682 8.749004 10 7 0 -0.095699 9.158463 15.950901 11 6 0 5.175233 7.425980 1.443127 12 6 0 4.906185 5.971966 2.918216 13 6 0 4.411840 7.545793 4.823396 14 6 0 2.910783 7.319998 5.133461 15 6 0 2.010851 8.103651 4.117717 16 6 0 1.194630 7.402367 3.224258 17 6 0 0.434505 8.112689 2.306100 18 6 0 0.409002 9.509899 2.294823 19 6 0 1.248550 10.186702 3.156515 20 6 0 2.045477 9.496290 4.026994 21 6 0 2.558668 7.840120 6.470723 22 6 0 2.200621 7.117794 7.595228 23 6 0 1.755485 5.497123 9.348258 24 6 0 1.636426 6.840596 9.730744 25 6 0 1.267196 7.315451 11.073830 26 6 0 1.078084 6.427461 12.141860 27 6 0 0.727422 6.897145 13.397883 28 6 0 0.560996 8.273577 13.604077 29 6 0 0.750016 9.170868 12.543213 30 6 0 1.100068 8.690662 11.291818 31 6 0 0.198897 8.761902 14.898397 32 1 0 5.370848 7.891883 0.486716 33 1 0 4.811332 5.058998 3.487819 34 1 0 1.176819 6.319828 3.183100 35 1 0 -0.311570 10.012470 1.650454 36 1 0 2.570865 8.917493 6.599151 37 1 0 1.598825 4.614576 9.953465 38 1 0 1.207605 5.359285 12.005235 39 1 0 0.583328 6.205098 14.220263 40 1 0 0.621194 10.235506 12.705351 41 1 0 1.247670 9.376697 10.465420 42 1 0 4.667944 8.593804 4.963854 43 1 0 4.993836 6.930082 5.513719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.074305 0.000000 3 F 5.680102 5.444449 0.000000 4 O 2.797089 4.947895 4.250603 0.000000 5 H 2.790271 4.453887 4.581854 0.966889 0.000000 6 N 6.825842 5.690835 5.637896 4.206305 4.800139 7 N 6.505345 5.420106 3.634224 4.011007 4.667786 8 N 5.297796 5.484556 3.726754 2.862661 3.647964 9 N 2.602946 7.633870 4.757916 4.206311 4.247688 10 N 9.350711 14.604083 11.593124 11.724023 11.629866 11 C 7.257128 5.520674 4.878632 4.604729 5.198396 12 C 5.554710 5.642220 4.999952 3.046459 3.766292 13 C 4.263083 5.831825 3.001016 2.352103 3.202987 14 C 3.333346 4.915666 2.864266 1.409021 1.952250 15 C 4.540679 3.621978 2.368539 2.466485 2.530256 16 C 5.044123 2.347698 3.636715 2.790541 2.493201 17 C 6.329186 1.346201 4.099170 4.177922 3.824046 18 C 7.067303 2.373278 3.633718 5.068793 4.830242 19 C 6.718721 3.616736 2.371370 4.882825 4.837611 20 C 5.557114 4.079454 1.369738 3.769850 3.886606 21 C 2.812660 5.813000 2.884123 2.395178 2.685374 22 C 1.773651 6.656576 4.195987 2.867934 2.975735 23 C 1.688834 8.394565 6.619237 4.437528 4.362974 24 C 2.561805 8.532188 6.082037 4.901781 4.866246 25 C 3.993390 9.756227 7.084192 6.361228 6.302205 26 C 4.682527 10.829710 8.439700 7.308017 7.215864 27 C 6.061401 12.005095 9.453452 8.648347 8.548711 28 C 6.767177 12.215053 9.306741 9.139939 9.057615 29 C 6.317896 11.280945 8.100925 8.409782 8.355912 30 C 5.009206 10.025442 6.899701 7.026107 6.988088 31 C 8.191436 13.523409 10.550165 10.564652 10.475090 32 H 8.303715 5.816179 5.452491 5.622035 6.154966 33 H 4.989488 6.027052 5.594410 2.745314 3.460286 34 H 4.751485 2.555454 4.536012 2.443612 1.989979 35 H 8.054624 2.596886 4.542308 6.110979 5.809025 36 H 3.760860 6.101325 2.213954 3.376352 3.648243 37 H 2.421439 9.161737 7.687093 5.209600 5.090582 38 H 4.393488 10.864369 8.826282 7.151867 7.046028 39 H 6.747510 12.859428 10.480114 9.431419 9.315738 40 H 7.152926 11.639210 8.231472 9.041455 9.000631 41 H 4.963109 9.358838 5.958072 6.596869 6.591296 42 H 4.928136 6.231703 2.334910 3.303819 4.065715 43 H 3.904735 6.726467 3.892144 2.531534 3.474585 6 7 8 9 10 6 N 0.000000 7 N 2.263444 0.000000 8 N 2.189859 1.352310 0.000000 9 N 8.016189 6.942875 6.034754 0.000000 10 N 15.568313 14.370942 13.534508 7.604818 0.000000 11 C 1.359486 1.320751 2.081640 8.020539 15.532538 12 C 1.320194 2.208125 1.347593 6.798607 14.318642 13 C 3.595822 2.431820 1.441415 4.675168 12.113628 14 C 4.354116 3.396238 2.485027 3.781224 11.376991 15 C 4.509007 3.317692 2.959271 4.648970 12.065424 16 C 4.492447 3.862051 3.570141 5.576043 12.911866 17 C 5.207980 4.489846 4.563055 6.614432 13.695086 18 C 5.914741 4.717777 5.058841 6.856974 13.669920 19 C 5.887465 4.248288 4.617741 6.144462 12.905835 20 C 5.219846 3.514567 3.596663 5.047568 12.119337 21 C 5.778968 4.610836 3.773816 2.380552 9.932647 22 C 6.747534 5.846832 4.852252 1.340981 8.902510 23 C 8.463146 7.976135 6.813703 2.306193 7.773493 24 C 8.873778 8.027907 7.003427 1.340566 6.860257 25 C 10.295925 9.336177 8.366775 2.437849 5.388878 26 C 11.288314 10.500015 9.450643 3.718207 4.831660 27 C 12.607703 11.722597 10.718339 4.859629 3.508417 28 C 13.019382 11.909313 11.021269 5.061035 2.592654 29 C 12.176150 10.902693 10.113547 4.215834 3.511086 30 C 10.807256 9.581278 8.762869 2.830762 4.832779 31 C 14.423267 13.260760 12.403335 6.459203 1.162675 32 H 2.151918 2.099601 3.123988 8.971567 16.450787 33 H 2.150458 3.234708 2.134578 6.585156 14.007604 34 H 4.301521 4.215466 3.689491 5.782255 13.141305 35 H 6.755907 5.622195 6.072546 7.774283 14.327551 36 H 6.288580 4.768532 4.187149 2.556004 9.727479 37 H 9.178050 8.872149 7.658029 3.343205 7.712818 38 H 11.132137 10.557956 9.423597 4.077960 5.630332 39 H 13.402800 12.626090 11.574114 5.823225 3.489778 40 H 12.676640 11.249673 10.566272 4.853723 3.493931 41 H 10.216816 8.837606 8.124601 2.467147 5.651794 42 H 4.205836 2.496011 2.051618 4.782148 11.988592 43 H 3.978649 3.229943 2.077292 4.560205 11.823867 11 12 13 14 15 11 C 0.000000 12 C 2.088643 0.000000 13 C 3.467470 2.520123 0.000000 14 C 4.330996 3.272022 1.549288 0.000000 15 C 4.198330 3.790229 2.563969 1.567075 0.000000 16 C 4.360984 3.989404 3.595588 2.568467 1.398672 17 C 4.867318 4.995328 4.741028 3.841130 2.401438 18 C 5.271154 5.755888 5.125828 4.371778 2.804710 19 C 5.096678 5.585614 4.445143 3.858669 2.417461 20 C 4.556086 4.672675 3.168338 2.590226 1.396021 21 C 5.682838 4.649854 2.496910 1.477425 2.430266 22 C 6.840442 5.523355 3.571516 2.570120 3.619532 23 C 8.826452 7.176199 5.632729 4.735198 5.849595 24 C 9.030527 7.606339 5.681750 4.794667 5.765551 25 C 10.394008 9.031126 7.000697 6.163553 7.040014 26 C 11.499850 9.996872 8.119391 7.298841 8.250245 27 C 12.766318 11.319958 9.355079 8.558420 9.445864 28 C 13.034504 11.762896 9.615561 8.842067 9.598020 29 C 12.076386 10.961172 8.697436 7.937195 8.585899 30 C 10.733271 9.591405 7.356564 6.563747 7.255470 31 C 14.408085 13.170689 10.987877 10.236572 10.951692 32 H 1.081690 3.132760 4.454916 5.288782 4.951625 33 H 3.148936 1.080258 2.850879 3.381175 4.184420 34 H 4.498710 3.754909 3.828697 2.794795 2.179711 35 H 6.069425 6.719959 6.201827 5.455666 3.889038 36 H 5.965897 5.261097 2.902423 2.194490 2.670856 37 H 9.649899 7.891507 6.543905 5.680932 6.811709 38 H 11.470459 9.829995 8.162520 7.346189 8.389857 39 H 13.631997 12.102798 10.235041 9.446165 10.378042 40 H 12.468776 11.503344 9.150341 8.430654 8.956752 41 H 10.031591 9.051917 6.722842 5.951953 6.518928 42 H 3.743885 3.333981 1.087955 2.176915 2.831314 43 H 4.104697 2.768086 1.092869 2.153076 3.496324 16 17 18 19 20 16 C 0.000000 17 C 1.387574 0.000000 18 C 2.433671 1.397488 0.000000 19 C 2.785681 2.384828 1.380368 0.000000 20 C 2.398508 2.733324 2.382992 1.367295 0.000000 21 C 3.548488 4.682996 4.984714 4.266947 2.996344 22 C 4.494261 5.664262 6.084929 5.479672 4.291108 23 C 6.438003 7.627461 8.225955 7.783753 6.662828 24 C 6.545620 7.628118 7.995291 7.386972 6.304982 25 C 7.850389 8.843193 9.089723 8.421894 7.417525 26 C 8.971491 9.999819 10.339886 9.741528 8.729526 27 C 10.196871 11.162034 11.410777 10.769326 9.813582 28 C 10.435571 11.299831 11.377646 10.643511 9.768277 29 C 9.495694 10.296494 10.259666 9.454658 8.620331 30 C 8.170323 9.028852 9.060609 8.273048 7.370245 31 C 11.795141 12.611223 12.627499 11.874494 11.051543 32 H 5.017426 5.265586 5.523328 5.421012 5.115250 33 H 4.317565 5.466086 6.372933 6.252722 5.256446 34 H 1.083467 2.129439 3.399285 3.867631 3.399505 35 H 3.399726 2.143750 1.089501 2.175443 3.386747 36 H 3.947092 4.862307 4.853024 3.900147 2.688314 37 H 7.295025 8.489679 9.167043 8.796011 7.691144 38 H 9.015537 10.111981 10.590442 10.079954 9.026028 39 H 11.077873 12.066828 12.376115 11.777190 10.810761 40 H 9.911944 10.615349 10.437941 9.569546 8.825469 41 H 7.505679 8.296593 8.214606 7.353652 6.488769 42 H 4.063204 5.021666 5.108967 4.182829 2.927375 43 H 4.460790 5.698673 6.167451 5.494465 4.181936 21 22 23 24 25 21 C 0.000000 22 C 1.383641 0.000000 23 C 3.796701 2.428545 0.000000 24 C 3.532324 2.226114 1.401924 0.000000 25 C 4.809549 3.607079 2.553887 1.471630 0.000000 26 C 6.029057 4.733763 3.021360 2.509165 1.401777 27 C 7.226908 5.990810 4.406409 3.778544 2.422305 28 C 7.420466 6.334861 5.219914 4.267633 2.796225 29 C 6.474353 5.549948 4.971430 3.758440 2.422630 30 C 5.108218 4.165322 3.795483 2.479390 1.402376 31 C 8.800221 7.748952 6.624635 5.697591 4.226204 32 H 6.612064 7.821797 9.865731 10.025127 11.369223 33 H 4.659061 5.284436 6.623812 7.226910 8.671795 34 H 3.876759 4.599108 6.246668 6.584381 7.953807 35 H 6.016009 7.073230 9.160636 8.896435 9.928062 36 H 1.085070 2.090016 4.463335 3.872151 4.928371 37 H 4.843028 3.491353 1.081531 2.237451 2.942774 38 H 6.213753 4.850422 2.716376 2.747995 2.167406 39 H 8.162758 6.880387 5.060792 4.654960 3.405965 40 H 6.954298 6.190966 5.916837 4.626488 3.406743 41 H 4.476314 3.774752 4.069031 2.668836 2.149251 42 H 2.699582 3.897489 6.106950 5.914987 7.108521 43 H 2.770211 3.488548 5.219576 5.391058 6.704565 26 27 28 29 30 26 C 0.000000 27 C 1.386059 0.000000 28 C 2.411142 1.401706 0.000000 29 C 2.791952 2.429154 1.402245 0.000000 30 C 2.417672 2.791251 2.410622 1.385324 0.000000 31 C 3.717671 2.451163 1.429980 2.453136 3.718144 32 H 12.506588 13.756786 13.976607 12.974861 11.645937 33 H 9.523773 10.875039 11.434052 10.742529 9.373626 34 H 8.959951 10.240949 10.620411 9.793993 8.448553 35 H 11.173765 12.197821 12.110913 10.976678 9.833402 36 H 6.257018 7.328222 7.315954 6.221861 4.922989 37 H 2.889082 4.222970 5.271845 5.309150 4.319077 38 H 1.084639 2.129567 3.386369 3.876464 3.408607 39 H 2.148019 1.084435 2.158423 3.411169 3.875673 40 H 3.876529 3.411091 2.158819 1.084591 2.148007 41 H 3.396646 3.875329 3.396993 2.146451 1.084142 42 H 8.312876 9.462516 9.571991 8.551599 7.265139 43 H 7.714791 8.964565 9.322497 8.511458 7.186620 31 32 33 34 35 31 C 0.000000 32 H 15.336316 0.000000 33 H 12.852523 4.164724 0.000000 34 H 12.007008 5.227976 3.859045 0.000000 35 H 13.316624 6.175844 7.359138 4.266135 0.000000 36 H 8.632956 6.801004 5.439492 4.512276 5.830695 37 H 6.603973 10.704590 7.233415 6.994556 10.085973 38 H 4.578829 12.506916 9.253291 8.874326 11.453450 39 H 2.672994 14.641582 11.592019 11.053703 13.164232 40 H 2.675687 13.317163 11.371736 10.310893 11.096419 41 H 4.596650 10.898615 8.945899 7.898205 8.974355 42 H 10.894759 4.586016 3.833288 4.531005 6.147096 43 H 10.696691 5.132052 2.763789 4.513735 7.250742 36 37 38 39 40 36 H 0.000000 37 H 5.541785 0.000000 38 H 6.614005 2.217522 0.000000 39 H 8.329990 4.665464 2.451830 0.000000 40 H 6.544008 6.334311 4.961005 4.305877 0.000000 41 H 4.112146 4.802416 4.302584 4.959761 2.479378 42 H 2.678939 7.081664 8.486289 10.395725 8.888314 43 H 3.316437 6.049712 7.677417 9.786832 9.042422 41 42 43 41 H 0.000000 42 H 6.525214 0.000000 43 H 6.673756 1.782281 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149779 0.0583448 0.0552110 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4233061619 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-76523.chk" B after Tr= 0.000046 -0.000026 0.000015 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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2668. Iteration 1 A*A^-1 deviation from orthogonality is 3.21D-15 for 947 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1280. Iteration 1 A^-1*A deviation from orthogonality is 3.34D-15 for 1718 223. Error on total polarization charges = 0.00859 SCF Done: E(RAPF) = -1753.54146661 A.U. after 5 cycles NFock= 5 Conv=0.61D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000412 0.000000024 0.000000041 2 9 -0.000001172 -0.000000424 0.000000547 3 9 -0.000000756 -0.000000001 -0.000000270 4 8 -0.000000254 -0.000000004 -0.000000074 5 1 -0.000000211 -0.000000091 0.000000138 6 7 -0.000000997 0.000000160 -0.000000579 7 7 -0.000001005 0.000000201 -0.000000648 8 7 -0.000000712 0.000000149 -0.000000544 9 7 0.000000376 0.000000010 0.000000046 10 7 0.000001805 0.000000026 0.000000448 11 6 -0.000001177 0.000000158 -0.000000643 12 6 -0.000000694 0.000000141 -0.000000582 13 6 -0.000000452 0.000000184 -0.000000463 14 6 -0.000000375 0.000000005 -0.000000119 15 6 -0.000000652 -0.000000061 0.000000010 16 6 -0.000000790 -0.000000212 0.000000207 17 6 -0.000001070 -0.000000334 0.000000364 18 6 -0.000001211 -0.000000337 0.000000310 19 6 -0.000001063 -0.000000176 0.000000154 20 6 -0.000000798 -0.000000086 -0.000000002 21 6 -0.000000120 0.000000025 -0.000000073 22 6 0.000000223 0.000000046 -0.000000012 23 6 0.000000749 0.000000036 0.000000151 24 6 0.000000707 0.000000045 0.000000149 25 6 0.000000936 0.000000021 0.000000201 26 6 0.000001270 0.000000044 0.000000261 27 6 0.000001499 0.000000020 0.000000328 28 6 0.000001391 0.000000033 0.000000314 29 6 0.000001057 0.000000022 0.000000247 30 6 0.000000830 0.000000013 0.000000205 31 6 0.000001610 0.000000034 0.000000418 32 1 -0.000001432 0.000000151 -0.000000706 33 1 -0.000000481 0.000000188 -0.000000505 34 1 -0.000000679 -0.000000219 0.000000253 35 1 -0.000001407 -0.000000404 0.000000461 36 1 -0.000000209 0.000000023 -0.000000132 37 1 0.000000969 0.000000021 0.000000212 38 1 0.000001347 0.000000047 0.000000275 39 1 0.000001741 0.000000045 0.000000391 40 1 0.000000979 0.000000004 0.000000258 41 1 0.000000580 0.000000007 0.000000146 42 1 -0.000000527 0.000000210 -0.000000580 43 1 -0.000000235 0.000000257 -0.000000601 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001805 RMS 0.000000603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000048 RMS 0.000000012 Search for a local minimum. Step number 55 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 55 DE= 8.19D-12 DEPred=-1.52D-11 R=-5.38D-01 Trust test=-5.38D-01 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00059 0.00316 0.00473 0.00565 0.00868 Eigenvalues --- 0.01204 0.01507 0.01532 0.01698 0.01786 Eigenvalues --- 0.01819 0.01882 0.01911 0.02026 0.02064 Eigenvalues --- 0.02066 0.02085 0.02127 0.02132 0.02168 Eigenvalues --- 0.02171 0.02178 0.02201 0.02207 0.02247 Eigenvalues --- 0.02300 0.02369 0.02404 0.02473 0.02512 Eigenvalues --- 0.02545 0.03913 0.04708 0.04788 0.05490 Eigenvalues --- 0.05825 0.06279 0.06558 0.07198 0.07396 Eigenvalues --- 0.07763 0.08353 0.09404 0.12011 0.12696 Eigenvalues --- 0.15174 0.15721 0.15827 0.15916 0.15953 Eigenvalues --- 0.15989 0.16003 0.16005 0.16027 0.16083 Eigenvalues --- 0.16240 0.16620 0.18763 0.20798 0.22038 Eigenvalues --- 0.22666 0.22952 0.23161 0.23539 0.23744 Eigenvalues --- 0.23897 0.24257 0.24440 0.24739 0.24953 Eigenvalues --- 0.25058 0.25173 0.25418 0.25816 0.26100 Eigenvalues --- 0.27285 0.28503 0.31856 0.33198 0.34224 Eigenvalues --- 0.34395 0.34704 0.34962 0.35203 0.35321 Eigenvalues --- 0.35357 0.35378 0.35447 0.35549 0.35737 Eigenvalues --- 0.35823 0.35942 0.36352 0.36702 0.39710 Eigenvalues --- 0.40217 0.40853 0.41346 0.41752 0.42398 Eigenvalues --- 0.42899 0.43578 0.44554 0.45452 0.45555 Eigenvalues --- 0.46363 0.46470 0.46693 0.46862 0.48709 Eigenvalues --- 0.49208 0.50580 0.51508 0.51832 0.52171 Eigenvalues --- 0.53381 0.54201 0.54451 0.55565 0.56760 Eigenvalues --- 0.59856 0.66084 1.26367 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-2.81398561D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.69209 0.30791 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000964 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35171 -0.00000 0.00000 -0.00000 0.00000 3.35171 R2 3.19143 0.00000 -0.00000 0.00000 0.00000 3.19143 R3 2.54395 0.00000 0.00000 -0.00000 0.00000 2.54395 R4 2.58843 -0.00000 0.00000 -0.00000 -0.00000 2.58843 R5 1.82716 -0.00000 0.00000 -0.00000 -0.00000 1.82716 R6 2.66266 0.00000 -0.00000 0.00000 0.00000 2.66266 R7 2.56906 0.00000 -0.00000 0.00000 -0.00000 2.56906 R8 2.49480 -0.00000 -0.00000 -0.00000 -0.00000 2.49480 R9 2.55550 0.00000 -0.00000 0.00000 0.00000 2.55550 R10 2.49586 -0.00000 0.00000 -0.00000 -0.00000 2.49586 R11 2.54658 0.00000 0.00000 0.00000 0.00000 2.54658 R12 2.72388 0.00000 -0.00000 0.00000 0.00000 2.72388 R13 2.53409 -0.00000 0.00000 -0.00000 0.00000 2.53409 R14 2.53330 -0.00000 -0.00000 0.00000 -0.00000 2.53330 R15 2.19714 0.00000 -0.00000 0.00000 -0.00000 2.19714 R16 2.04410 -0.00000 0.00000 -0.00000 -0.00000 2.04410 R17 2.04139 -0.00000 -0.00000 -0.00000 -0.00000 2.04139 R18 2.92773 0.00000 0.00000 -0.00000 0.00000 2.92773 R19 2.05594 0.00000 0.00000 0.00000 0.00000 2.05594 R20 2.06522 -0.00000 -0.00000 0.00000 0.00000 2.06522 R21 2.96134 0.00000 0.00000 -0.00000 -0.00000 2.96134 R22 2.79193 -0.00000 0.00000 -0.00000 -0.00000 2.79193 R23 2.64311 0.00000 -0.00000 0.00000 0.00000 2.64311 R24 2.63810 -0.00000 -0.00000 0.00000 -0.00000 2.63810 R25 2.62214 0.00000 0.00000 -0.00000 0.00000 2.62214 R26 2.04746 0.00000 -0.00000 0.00000 0.00000 2.04746 R27 2.64087 0.00000 -0.00000 0.00000 0.00000 2.64087 R28 2.60852 0.00000 0.00000 -0.00000 0.00000 2.60852 R29 2.05886 0.00000 0.00000 0.00000 0.00000 2.05886 R30 2.58381 -0.00000 0.00000 -0.00000 -0.00000 2.58381 R31 2.61470 -0.00000 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 1.78522 A5 1.91534 0.00000 0.00000 0.00000 0.00000 1.91534 A6 2.11169 0.00000 0.00000 0.00000 0.00000 2.11169 A7 2.25562 -0.00000 -0.00000 -0.00000 -0.00000 2.25562 A8 1.95879 -0.00000 -0.00000 0.00000 -0.00000 1.95879 A9 2.01111 0.00000 -0.00000 0.00000 0.00000 2.01111 A10 2.15108 -0.00000 0.00000 -0.00000 -0.00000 2.15108 A11 2.12097 -0.00000 -0.00000 -0.00000 -0.00000 2.12097 A12 1.92573 -0.00000 -0.00000 -0.00000 -0.00000 1.92573 A13 2.21571 0.00000 -0.00000 0.00000 0.00000 2.21571 A14 2.14175 -0.00000 0.00000 -0.00000 -0.00000 2.14175 A15 1.96064 -0.00000 0.00000 -0.00000 -0.00000 1.96064 A16 1.87779 0.00000 0.00000 -0.00000 -0.00000 1.87779 A17 1.90825 0.00000 -0.00000 0.00000 -0.00000 1.90825 A18 1.92050 0.00000 -0.00000 0.00000 0.00000 1.92050 A19 1.88329 0.00000 0.00000 0.00000 0.00000 1.88329 A20 1.91325 -0.00000 0.00000 -0.00000 0.00000 1.91325 A21 1.83657 0.00000 -0.00000 0.00000 0.00000 1.83657 A22 1.95189 0.00000 -0.00000 -0.00000 -0.00000 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0.00000 -0.00000 0.07352 D59 3.14095 -0.00000 0.00000 -0.00000 -0.00000 3.14095 D60 -0.05873 0.00000 0.00000 -0.00000 0.00000 -0.05873 D61 0.06076 -0.00000 0.00000 -0.00000 -0.00000 0.06076 D62 -3.13892 0.00000 0.00000 -0.00000 0.00000 -3.13892 D63 -3.11008 0.00000 -0.00000 0.00000 -0.00000 -3.11008 D64 0.09293 0.00000 -0.00000 0.00000 0.00000 0.09293 D65 0.09039 -0.00000 -0.00000 0.00000 -0.00000 0.09039 D66 -2.98977 -0.00000 -0.00000 0.00000 -0.00000 -2.98977 D67 -0.03950 0.00000 0.00000 -0.00000 0.00000 -0.03950 D68 3.03772 0.00000 0.00000 -0.00000 0.00000 3.03772 D69 3.05696 -0.00000 0.00000 -0.00000 -0.00000 3.05696 D70 -0.04207 0.00000 0.00000 -0.00000 0.00000 -0.04207 D71 0.07943 0.00000 -0.00000 0.00000 -0.00000 0.07943 D72 -3.11948 0.00000 -0.00000 0.00000 -0.00000 -3.11948 D73 -3.07084 0.00000 -0.00000 -0.00000 -0.00000 -3.07084 D74 0.01343 0.00000 -0.00000 0.00000 -0.00000 0.01343 D75 0.00548 -0.00000 0.00000 0.00000 0.00000 0.00548 D76 3.13649 -0.00000 -0.00000 -0.00000 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D95 -0.00100 -0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D96 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D97 3.13878 -0.00000 -0.00000 0.00000 -0.00000 3.13878 D98 -0.00211 -0.00000 -0.00000 -0.00000 -0.00000 -0.00211 D99 0.00127 -0.00000 0.00000 0.00000 0.00000 0.00127 D100 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14102 -0.00000 -0.00000 0.00000 0.00000 -3.14102 D102 -0.00012 -0.00000 -0.00000 0.00000 -0.00000 -0.00012 D103 0.00042 0.00000 0.00000 -0.00000 0.00000 0.00042 D104 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D105 -3.14048 0.00000 0.00000 0.00000 0.00000 -3.14048 D106 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000060 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.226565D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189126 5.348775 7.722801 2 9 0 -0.345431 7.423375 1.452406 3 9 0 2.948271 10.165692 4.809973 4 8 0 2.718537 5.927427 5.037919 5 1 0 1.770803 5.741467 4.992157 6 7 0 5.181579 6.079627 1.631564 7 7 0 4.919069 8.144130 2.521561 8 7 0 4.750291 7.192603 3.467526 9 7 0 1.878814 7.720682 8.749004 10 7 0 -0.095699 9.158461 15.950902 11 6 0 5.175233 7.425975 1.443128 12 6 0 4.906182 5.971962 2.918217 13 6 0 4.411839 7.545789 4.823397 14 6 0 2.910782 7.319998 5.133460 15 6 0 2.010852 8.103653 4.117716 16 6 0 1.194631 7.402371 3.224256 17 6 0 0.434508 8.112695 2.306098 18 6 0 0.409007 9.509905 2.294822 19 6 0 1.248556 10.186706 3.156515 20 6 0 2.045481 9.496292 4.026994 21 6 0 2.558667 7.840120 6.470723 22 6 0 2.200619 7.117795 7.595228 23 6 0 1.755481 5.497124 9.348257 24 6 0 1.636425 6.840597 9.730744 25 6 0 1.267196 7.315451 11.073830 26 6 0 1.078101 6.427462 12.141864 27 6 0 0.727440 6.897146 13.397887 28 6 0 0.560996 8.273576 13.604078 29 6 0 0.749999 9.170866 12.543210 30 6 0 1.100051 8.690661 11.291815 31 6 0 0.198897 8.761900 14.898398 32 1 0 5.370850 7.891878 0.486717 33 1 0 4.811327 5.058994 3.487820 34 1 0 1.176817 6.319832 3.183099 35 1 0 -0.311563 10.012477 1.650452 36 1 0 2.570865 8.917494 6.599151 37 1 0 1.598819 4.614576 9.953464 38 1 0 1.207637 5.359288 12.005242 39 1 0 0.583359 6.205100 14.220270 40 1 0 0.621165 10.235503 12.705345 41 1 0 1.247640 9.376695 10.465413 42 1 0 4.667945 8.593800 4.963855 43 1 0 4.993833 6.930077 5.513720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.074306 0.000000 3 F 5.680101 5.444449 0.000000 4 O 2.797089 4.947895 4.250603 0.000000 5 H 2.790272 4.453887 4.581854 0.966889 0.000000 6 N 6.825840 5.690834 5.637897 4.206305 4.800139 7 N 6.505344 5.420105 3.634225 4.011007 4.667785 8 N 5.297795 5.484555 3.726755 2.862661 3.647964 9 N 2.602946 7.633872 4.757916 4.206310 4.247688 10 N 9.350710 14.604085 11.593126 11.724023 11.629866 11 C 7.257127 5.520673 4.878632 4.604729 5.198396 12 C 5.554709 5.642220 4.999953 3.046459 3.766292 13 C 4.263082 5.831825 3.001017 2.352103 3.202988 14 C 3.333346 4.915666 2.864266 1.409021 1.952250 15 C 4.540679 3.621978 2.368539 2.466485 2.530256 16 C 5.044123 2.347698 3.636715 2.790541 2.493201 17 C 6.329187 1.346201 4.099170 4.177922 3.824046 18 C 7.067304 2.373278 3.633718 5.068792 4.830242 19 C 6.718721 3.616736 2.371370 4.882825 4.837611 20 C 5.557115 4.079454 1.369738 3.769850 3.886605 21 C 2.812660 5.813000 2.884123 2.395178 2.685374 22 C 1.773651 6.656577 4.195987 2.867934 2.975735 23 C 1.688834 8.394566 6.619237 4.437527 4.362974 24 C 2.561805 8.532190 6.082037 4.901780 4.866246 25 C 3.993390 9.756230 7.084193 6.361228 6.302205 26 C 4.682527 10.829719 8.439699 7.308016 7.215867 27 C 6.061401 12.005103 9.453452 8.648346 8.548713 28 C 6.767177 12.215056 9.306742 9.139938 9.057615 29 C 6.317896 11.280941 8.100928 8.409782 8.355909 30 C 5.009206 10.025438 6.899703 7.026106 6.988086 31 C 8.191436 13.523411 10.550166 10.564652 10.475090 32 H 8.303713 5.816177 5.452492 5.622035 6.154965 33 H 4.989486 6.027052 5.594411 2.745315 3.460286 34 H 4.751486 2.555454 4.536012 2.443612 1.989980 35 H 8.054625 2.596886 4.542308 6.110979 5.809025 36 H 3.760860 6.101325 2.213954 3.376352 3.648243 37 H 2.421439 9.161739 7.687093 5.209600 5.090582 38 H 4.393487 10.864384 8.826280 7.151866 7.046032 39 H 6.747509 12.859440 10.480114 9.431419 9.315742 40 H 7.152926 11.639201 8.231475 9.041455 9.000627 41 H 4.963109 9.358827 5.958076 6.596869 6.591291 42 H 4.928135 6.231702 2.334910 3.303820 4.065715 43 H 3.904733 6.726467 3.892144 2.531535 3.474585 6 7 8 9 10 6 N 0.000000 7 N 2.263444 0.000000 8 N 2.189859 1.352310 0.000000 9 N 8.016188 6.942875 6.034754 0.000000 10 N 15.568312 14.370943 13.534508 7.604818 0.000000 11 C 1.359486 1.320751 2.081640 8.020539 15.532538 12 C 1.320194 2.208125 1.347593 6.798607 14.318641 13 C 3.595822 2.431820 1.441415 4.675167 12.113628 14 C 4.354116 3.396238 2.485027 3.781224 11.376991 15 C 4.509007 3.317692 2.959271 4.648970 12.065425 16 C 4.492447 3.862051 3.570141 5.576044 12.911867 17 C 5.207979 4.489845 4.563055 6.614434 13.695088 18 C 5.914741 4.717776 5.058841 6.856976 13.669923 19 C 5.887465 4.248288 4.617741 6.144463 12.905838 20 C 5.219846 3.514567 3.596663 5.047568 12.119339 21 C 5.778968 4.610836 3.773816 2.380552 9.932647 22 C 6.747534 5.846832 4.852252 1.340981 8.902510 23 C 8.463144 7.976134 6.813702 2.306193 7.773493 24 C 8.873777 8.027906 7.003425 1.340566 6.860256 25 C 10.295924 9.336177 8.366774 2.437849 5.388878 26 C 11.288310 10.500011 9.450638 3.718207 4.831660 27 C 12.607699 11.722594 10.718335 4.859629 3.508417 28 C 13.019381 11.909313 11.021269 5.061035 2.592654 29 C 12.176153 10.902697 10.113550 4.215834 3.511086 30 C 10.807258 9.581281 8.762872 2.830763 4.832779 31 C 14.423266 13.260761 12.403335 6.459203 1.162675 32 H 2.151918 2.099601 3.123988 8.971567 16.450788 33 H 2.150458 3.234708 2.134578 6.585155 14.007603 34 H 4.301520 4.215465 3.689491 5.782256 13.141306 35 H 6.755907 5.622194 6.072546 7.774285 14.327554 36 H 6.288580 4.768532 4.187150 2.556004 9.727480 37 H 9.178049 8.872148 7.658028 3.343204 7.712817 38 H 11.132130 10.557949 9.423589 4.077959 5.630332 39 H 13.402795 12.626085 11.574109 5.823225 3.489778 40 H 12.676644 11.249679 10.566277 4.853724 3.493931 41 H 10.216821 8.837613 8.124607 2.467148 5.651794 42 H 4.205836 2.496011 2.051618 4.782148 11.988593 43 H 3.978649 3.229943 2.077292 4.560204 11.823866 11 12 13 14 15 11 C 0.000000 12 C 2.088643 0.000000 13 C 3.467470 2.520123 0.000000 14 C 4.330996 3.272022 1.549288 0.000000 15 C 4.198330 3.790229 2.563968 1.567075 0.000000 16 C 4.360983 3.989404 3.595588 2.568467 1.398672 17 C 4.867318 4.995328 4.741027 3.841130 2.401438 18 C 5.271153 5.755888 5.125827 4.371778 2.804710 19 C 5.096678 5.585614 4.445143 3.858669 2.417460 20 C 4.556086 4.672676 3.168338 2.590226 1.396021 21 C 5.682838 4.649854 2.496910 1.477425 2.430266 22 C 6.840441 5.523354 3.571515 2.570120 3.619533 23 C 8.826451 7.176197 5.632728 4.735198 5.849595 24 C 9.030526 7.606337 5.681749 4.794667 5.765552 25 C 10.394007 9.031124 7.000696 6.163553 7.040015 26 C 11.499847 9.996867 8.119385 7.298840 8.250248 27 C 12.766315 11.319954 9.355074 8.558419 9.445866 28 C 13.034504 11.762895 9.615561 8.842068 9.598021 29 C 12.076389 10.961174 8.697440 7.937196 8.585898 30 C 10.733274 9.591408 7.356568 6.563748 7.255469 31 C 14.408085 13.170688 10.987877 10.236572 10.951693 32 H 1.081690 3.132760 4.454916 5.288781 4.951625 33 H 3.148936 1.080258 2.850879 3.381175 4.184420 34 H 4.498709 3.754909 3.828696 2.794795 2.179711 35 H 6.069424 6.719959 6.201827 5.455666 3.889038 36 H 5.965898 5.261097 2.902423 2.194490 2.670856 37 H 9.649898 7.891505 6.543904 5.680932 6.811709 38 H 11.470452 9.829986 8.162511 7.346187 8.389860 39 H 13.631992 12.102792 10.235034 9.446163 10.378046 40 H 12.468781 11.503349 9.150348 8.430655 8.956751 41 H 10.031596 9.051923 6.722850 5.951955 6.518926 42 H 3.743885 3.333981 1.087955 2.176915 2.831314 43 H 4.104697 2.768086 1.092869 2.153076 3.496324 16 17 18 19 20 16 C 0.000000 17 C 1.387574 0.000000 18 C 2.433671 1.397488 0.000000 19 C 2.785681 2.384828 1.380369 0.000000 20 C 2.398508 2.733324 2.382992 1.367295 0.000000 21 C 3.548488 4.682996 4.984714 4.266947 2.996345 22 C 4.494262 5.664263 6.084930 5.479673 4.291109 23 C 6.438004 7.627463 8.225956 7.783754 6.662829 24 C 6.545621 7.628120 7.995293 7.386973 6.304983 25 C 7.850390 8.843195 9.089725 8.421896 7.417526 26 C 8.971497 9.999826 10.339893 9.741533 8.729528 27 C 10.196876 11.162041 11.410784 10.769330 9.813585 28 C 10.435573 11.299833 11.377648 10.643513 9.768279 29 C 9.495692 10.296491 10.259663 9.454657 8.620332 30 C 8.170320 9.028848 9.060606 8.273047 7.370244 31 C 11.795143 12.611225 12.627502 11.874497 11.051545 32 H 5.017425 5.265585 5.523327 5.421012 5.115250 33 H 4.317566 5.466087 6.372933 6.252722 5.256446 34 H 1.083467 2.129439 3.399285 3.867631 3.399505 35 H 3.399726 2.143750 1.089501 2.175443 3.386747 36 H 3.947092 4.862307 4.853024 3.900147 2.688314 37 H 7.295026 8.489680 9.167044 8.796012 7.691145 38 H 9.015546 10.111992 10.590453 10.079961 9.026031 39 H 11.077880 12.066838 12.376124 11.777196 10.810765 40 H 9.911939 10.615342 10.437935 9.569543 8.825468 41 H 7.505673 8.296584 8.214598 7.353646 6.488767 42 H 4.063204 5.021666 5.108967 4.182828 2.927374 43 H 4.460790 5.698673 6.167450 5.494465 4.181936 21 22 23 24 25 21 C 0.000000 22 C 1.383641 0.000000 23 C 3.796701 2.428545 0.000000 24 C 3.532324 2.226114 1.401924 0.000000 25 C 4.809549 3.607079 2.553887 1.471630 0.000000 26 C 6.029056 4.733762 3.021360 2.509164 1.401777 27 C 7.226908 5.990810 4.406409 3.778544 2.422305 28 C 7.420466 6.334861 5.219913 4.267633 2.796225 29 C 6.474354 5.549948 4.971429 3.758440 2.422630 30 C 5.108219 4.165323 3.795483 2.479390 1.402376 31 C 8.800221 7.748953 6.624635 5.697591 4.226204 32 H 6.612064 7.821797 9.865730 10.025127 11.369222 33 H 4.659061 5.284435 6.623810 7.226908 8.671793 34 H 3.876759 4.599109 6.246669 6.584383 7.953808 35 H 6.016009 7.073231 9.160638 8.896437 9.928065 36 H 1.085070 2.090016 4.463335 3.872151 4.928371 37 H 4.843028 3.491353 1.081531 2.237451 2.942774 38 H 6.213751 4.850421 2.716377 2.747995 2.167406 39 H 8.162757 6.880387 5.060792 4.654960 3.405965 40 H 6.954299 6.190967 5.916836 4.626488 3.406743 41 H 4.476316 3.774753 4.069031 2.668836 2.149251 42 H 2.699582 3.897488 6.106949 5.914986 7.108520 43 H 2.770211 3.488547 5.219574 5.391057 6.704563 26 27 28 29 30 26 C 0.000000 27 C 1.386059 0.000000 28 C 2.411142 1.401706 0.000000 29 C 2.791952 2.429154 1.402245 0.000000 30 C 2.417672 2.791251 2.410622 1.385324 0.000000 31 C 3.717672 2.451163 1.429980 2.453136 3.718144 32 H 12.506585 13.756783 13.976607 12.974864 11.645940 33 H 9.523768 10.875034 11.434050 10.742530 9.373628 34 H 8.959956 10.240954 10.620412 9.793991 8.448550 35 H 11.173774 12.197829 12.110916 10.976675 9.833398 36 H 6.257017 7.328222 7.315955 6.221863 4.922991 37 H 2.889082 4.222970 5.271843 5.309148 4.319076 38 H 1.084639 2.129567 3.386369 3.876464 3.408607 39 H 2.148019 1.084435 2.158423 3.411169 3.875673 40 H 3.876529 3.411091 2.158819 1.084591 2.148007 41 H 3.396646 3.875329 3.396993 2.146451 1.084142 42 H 8.312870 9.462511 9.571991 8.551604 7.265144 43 H 7.714783 8.964558 9.322496 8.511463 7.186625 31 32 33 34 35 31 C 0.000000 32 H 15.336316 0.000000 33 H 12.852521 4.164724 0.000000 34 H 12.007009 5.227974 3.859045 0.000000 35 H 13.316628 6.175844 7.359138 4.266135 0.000000 36 H 8.632957 6.801004 5.439492 4.512276 5.830695 37 H 6.603972 10.704589 7.233413 6.994557 10.085975 38 H 4.578830 12.506909 9.253282 8.874334 11.453463 39 H 2.672994 14.641577 11.592012 11.053710 13.164244 40 H 2.675687 13.317168 11.371740 10.310887 11.096412 41 H 4.596650 10.898620 8.945904 7.898198 8.974345 42 H 10.894760 4.586016 3.833287 4.531004 6.147096 43 H 10.696690 5.132052 2.763789 4.513735 7.250741 36 37 38 39 40 36 H 0.000000 37 H 5.541785 0.000000 38 H 6.614003 2.217523 0.000000 39 H 8.329989 4.665464 2.451830 0.000000 40 H 6.544011 6.334309 4.961005 4.305877 0.000000 41 H 4.112149 4.802415 4.302584 4.959761 2.479378 42 H 2.678939 7.081663 8.486279 10.395718 8.888323 43 H 3.316438 6.049711 7.677403 9.786823 9.042430 41 42 43 41 H 0.000000 42 H 6.525224 0.000000 43 H 6.673767 1.782281 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149780 0.0583448 0.0552109 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4233109417 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-76523.chk" B after Tr= -0.000013 0.000008 -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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3037. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 947 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1108. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 3348 2681. Error on total polarization charges = 0.00859 SCF Done: E(RAPF) = -1753.54146661 A.U. after 5 cycles NFock= 5 Conv=0.18D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000413 0.000000026 0.000000072 2 9 -0.000001171 -0.000000419 0.000000555 3 9 -0.000000705 0.000000041 -0.000000226 4 8 -0.000000220 0.000000014 -0.000000067 5 1 -0.000000234 -0.000000104 0.000000139 6 7 -0.000000991 0.000000178 -0.000000632 7 7 -0.000001016 0.000000143 -0.000000606 8 7 -0.000000708 0.000000184 -0.000000535 9 7 0.000000406 0.000000033 0.000000053 10 7 0.000001809 0.000000021 0.000000434 11 6 -0.000001171 0.000000138 -0.000000659 12 6 -0.000000700 0.000000187 -0.000000554 13 6 -0.000000456 0.000000168 -0.000000499 14 6 -0.000000347 0.000000051 -0.000000171 15 6 -0.000000669 -0.000000131 0.000000021 16 6 -0.000000777 -0.000000205 0.000000224 17 6 -0.000001049 -0.000000296 0.000000360 18 6 -0.000001204 -0.000000311 0.000000341 19 6 -0.000001116 -0.000000213 0.000000094 20 6 -0.000000848 -0.000000110 -0.000000050 21 6 -0.000000124 0.000000027 -0.000000100 22 6 0.000000178 0.000000016 0.000000019 23 6 0.000000756 0.000000013 0.000000143 24 6 0.000000675 0.000000027 0.000000129 25 6 0.000000936 0.000000035 0.000000207 26 6 0.000001259 0.000000033 0.000000273 27 6 0.000001481 0.000000024 0.000000332 28 6 0.000001388 0.000000015 0.000000325 29 6 0.000001068 0.000000025 0.000000249 30 6 0.000000847 0.000000016 0.000000189 31 6 0.000001608 0.000000041 0.000000431 32 1 -0.000001431 0.000000150 -0.000000706 33 1 -0.000000480 0.000000171 -0.000000499 34 1 -0.000000679 -0.000000204 0.000000250 35 1 -0.000001392 -0.000000417 0.000000476 36 1 -0.000000205 0.000000035 -0.000000126 37 1 0.000000977 0.000000028 0.000000213 38 1 0.000001341 0.000000046 0.000000272 39 1 0.000001734 0.000000046 0.000000385 40 1 0.000000989 0.000000014 0.000000263 41 1 0.000000592 0.000000007 0.000000151 42 1 -0.000000531 0.000000202 -0.000000572 43 1 -0.000000233 0.000000256 -0.000000598 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001809 RMS 0.000000603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000035 RMS 0.000000009 Search for a local minimum. Step number 56 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 56 DE= -1.41D-11 DEPred=-2.23D-12 R= 6.33D+00 Trust test= 6.33D+00 RLast= 3.17D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00057 0.00316 0.00473 0.00589 0.00874 Eigenvalues --- 0.01194 0.01507 0.01533 0.01701 0.01786 Eigenvalues --- 0.01820 0.01874 0.01908 0.02024 0.02064 Eigenvalues --- 0.02066 0.02095 0.02127 0.02132 0.02168 Eigenvalues --- 0.02171 0.02174 0.02201 0.02208 0.02226 Eigenvalues --- 0.02302 0.02372 0.02408 0.02474 0.02513 Eigenvalues --- 0.02540 0.03908 0.04708 0.04796 0.05491 Eigenvalues --- 0.05840 0.06239 0.06564 0.07221 0.07398 Eigenvalues --- 0.07762 0.08355 0.09424 0.12143 0.12701 Eigenvalues --- 0.15196 0.15725 0.15851 0.15912 0.15954 Eigenvalues --- 0.15990 0.16003 0.16006 0.16029 0.16089 Eigenvalues --- 0.16238 0.16599 0.18822 0.20680 0.22038 Eigenvalues --- 0.22666 0.22958 0.23169 0.23549 0.23752 Eigenvalues --- 0.23905 0.24289 0.24447 0.24767 0.24944 Eigenvalues --- 0.25056 0.25180 0.25416 0.25815 0.26128 Eigenvalues --- 0.27311 0.28518 0.31860 0.33217 0.34248 Eigenvalues --- 0.34401 0.34706 0.34963 0.35204 0.35318 Eigenvalues --- 0.35355 0.35375 0.35446 0.35550 0.35746 Eigenvalues --- 0.35828 0.35942 0.36383 0.36711 0.39716 Eigenvalues --- 0.40270 0.40615 0.41220 0.41724 0.42394 Eigenvalues --- 0.42963 0.43614 0.44565 0.45466 0.45606 Eigenvalues --- 0.46300 0.46475 0.46719 0.46879 0.48743 Eigenvalues --- 0.49201 0.50519 0.51445 0.51790 0.52159 Eigenvalues --- 0.53374 0.54240 0.54336 0.55582 0.56785 Eigenvalues --- 0.59863 0.66151 1.26358 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-1.21043696D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.65426855D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002624 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35171 0.00000 0.00000 -0.00000 -0.00000 3.35171 R2 3.19143 -0.00000 0.00000 0.00000 0.00000 3.19143 R3 2.54395 -0.00000 0.00000 -0.00000 -0.00000 2.54395 R4 2.58843 0.00000 0.00000 0.00000 0.00000 2.58843 R5 1.82716 0.00000 0.00000 0.00000 0.00000 1.82716 R6 2.66266 -0.00000 0.00000 -0.00000 -0.00000 2.66266 R7 2.56906 -0.00000 0.00000 -0.00000 -0.00000 2.56906 R8 2.49480 0.00000 0.00000 0.00000 0.00000 2.49480 R9 2.55550 -0.00000 0.00000 -0.00000 -0.00000 2.55550 R10 2.49586 0.00000 0.00000 0.00000 0.00000 2.49586 R11 2.54658 0.00000 0.00000 0.00000 0.00000 2.54658 R12 2.72388 -0.00000 0.00000 -0.00000 -0.00000 2.72388 R13 2.53409 -0.00000 0.00000 -0.00000 -0.00000 2.53409 R14 2.53330 0.00000 0.00000 0.00000 0.00000 2.53330 R15 2.19714 -0.00000 0.00000 -0.00000 -0.00000 2.19714 R16 2.04410 -0.00000 0.00000 -0.00000 -0.00000 2.04410 R17 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92773 -0.00000 0.00000 -0.00000 -0.00000 2.92773 R19 2.05594 -0.00000 0.00000 -0.00000 -0.00000 2.05594 R20 2.06522 0.00000 0.00000 -0.00000 -0.00000 2.06522 R21 2.96134 -0.00000 0.00000 0.00000 0.00000 2.96134 R22 2.79193 0.00000 0.00000 0.00000 0.00000 2.79193 R23 2.64311 -0.00000 0.00000 -0.00000 -0.00000 2.64311 R24 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R25 2.62214 -0.00000 0.00000 -0.00000 -0.00000 2.62214 R26 2.04746 -0.00000 0.00000 -0.00000 -0.00000 2.04746 R27 2.64087 -0.00000 0.00000 0.00000 0.00000 2.64087 R28 2.60852 -0.00000 0.00000 -0.00000 -0.00000 2.60852 R29 2.05886 -0.00000 0.00000 -0.00000 -0.00000 2.05886 R30 2.58381 0.00000 0.00000 0.00000 0.00000 2.58381 R31 2.61470 0.00000 0.00000 0.00000 0.00000 2.61470 R32 2.05049 0.00000 0.00000 -0.00000 -0.00000 2.05049 R33 2.64925 0.00000 0.00000 0.00000 0.00000 2.64925 R34 2.04380 0.00000 0.00000 0.00000 0.00000 2.04380 R35 2.78098 0.00000 0.00000 0.00000 0.00000 2.78098 R36 2.64897 0.00000 0.00000 0.00000 0.00000 2.64897 R37 2.65011 0.00000 0.00000 0.00000 0.00000 2.65011 R38 2.61927 0.00000 0.00000 -0.00000 -0.00000 2.61927 R39 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R40 2.64884 0.00000 0.00000 0.00000 0.00000 2.64884 R41 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R42 2.64986 0.00000 0.00000 0.00000 0.00000 2.64986 R43 2.70227 0.00000 0.00000 -0.00000 -0.00000 2.70227 R44 2.61788 0.00000 0.00000 -0.00000 -0.00000 2.61788 R45 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R46 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 A1 1.55408 0.00000 0.00000 0.00000 0.00000 1.55408 A2 1.90395 0.00000 0.00000 0.00000 0.00000 1.90395 A3 1.78736 -0.00000 0.00000 -0.00000 -0.00000 1.78736 A4 1.78522 0.00000 0.00000 0.00000 0.00000 1.78522 A5 1.91534 -0.00000 0.00000 -0.00000 -0.00000 1.91534 A6 2.11169 0.00000 0.00000 -0.00000 -0.00000 2.11169 A7 2.25562 0.00000 0.00000 0.00000 0.00000 2.25562 A8 1.95879 0.00000 0.00000 0.00000 0.00000 1.95879 A9 2.01111 -0.00000 0.00000 0.00000 0.00000 2.01111 A10 2.15108 0.00000 0.00000 0.00000 0.00000 2.15108 A11 2.12097 0.00000 0.00000 -0.00000 -0.00000 2.12097 A12 1.92573 0.00000 0.00000 0.00000 0.00000 1.92573 A13 2.21571 -0.00000 0.00000 -0.00000 -0.00000 2.21571 A14 2.14175 -0.00000 0.00000 0.00000 0.00000 2.14175 A15 1.96064 0.00000 0.00000 -0.00000 -0.00000 1.96064 A16 1.87779 -0.00000 0.00000 -0.00000 -0.00000 1.87779 A17 1.90825 -0.00000 0.00000 0.00000 0.00000 1.90825 A18 1.92050 -0.00000 0.00000 -0.00000 -0.00000 1.92050 A19 1.88329 -0.00000 0.00000 -0.00000 -0.00000 1.88329 A20 1.91325 0.00000 0.00000 0.00000 0.00000 1.91325 A21 1.83657 -0.00000 0.00000 0.00000 0.00000 1.83657 A22 1.95189 -0.00000 0.00000 0.00000 0.00000 1.95189 A23 1.95713 0.00000 0.00000 0.00000 0.00000 1.95713 A24 1.93242 0.00000 0.00000 0.00000 0.00000 1.93242 A25 1.93987 -0.00000 0.00000 0.00000 0.00000 1.93987 A26 1.84811 -0.00000 0.00000 -0.00000 -0.00000 1.84811 A27 2.09260 -0.00000 0.00000 -0.00000 -0.00000 2.09260 A28 2.12556 0.00000 0.00000 0.00000 0.00000 2.12556 A29 2.06365 -0.00000 0.00000 0.00000 0.00000 2.06365 A30 2.07796 0.00000 0.00000 -0.00000 -0.00000 2.07796 A31 2.13509 -0.00000 0.00000 0.00000 0.00000 2.13509 A32 2.06842 -0.00000 0.00000 -0.00000 -0.00000 2.06842 A33 2.06561 -0.00000 0.00000 -0.00000 -0.00000 2.06561 A34 2.09008 -0.00000 0.00000 -0.00000 -0.00000 2.09008 A35 2.12604 0.00000 0.00000 0.00000 0.00000 2.12604 A36 2.06471 -0.00000 0.00000 0.00000 0.00000 2.06471 A37 2.06921 0.00000 0.00000 0.00000 0.00000 2.06921 A38 2.14753 0.00000 0.00000 -0.00000 -0.00000 2.14753 A39 2.09941 0.00000 0.00000 0.00000 0.00000 2.09941 A40 2.05638 0.00000 0.00000 0.00000 0.00000 2.05638 A41 2.09590 -0.00000 0.00000 -0.00000 -0.00000 2.09590 A42 2.13015 0.00000 0.00000 -0.00000 -0.00000 2.13015 A43 2.23128 0.00000 0.00000 0.00000 0.00000 2.23128 A44 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 A45 2.00983 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-0.00000 2.09362 A64 2.09562 -0.00000 0.00000 -0.00000 -0.00000 2.09562 A65 2.09272 0.00000 0.00000 0.00000 0.00000 2.09272 A66 2.09484 -0.00000 0.00000 0.00000 0.00000 2.09485 A67 2.08939 -0.00000 0.00000 0.00000 0.00000 2.08939 A68 2.09326 -0.00000 0.00000 -0.00000 -0.00000 2.09326 A69 2.10054 0.00000 0.00000 -0.00000 -0.00000 2.10054 A70 2.10651 -0.00000 0.00000 0.00000 0.00000 2.10651 A71 2.07810 0.00000 0.00000 -0.00000 -0.00000 2.07810 A72 2.09858 -0.00000 0.00000 -0.00000 -0.00000 2.09858 A73 3.14117 0.00000 0.00000 -0.00000 -0.00000 3.14116 A74 3.14139 0.00000 0.00000 0.00000 0.00000 3.14140 D1 -0.00601 0.00000 0.00000 0.00000 0.00000 -0.00601 D2 3.08279 0.00000 0.00000 0.00000 0.00000 3.08279 D3 0.00033 -0.00000 0.00000 0.00000 0.00000 0.00033 D4 3.13427 -0.00000 0.00000 0.00000 0.00000 3.13428 D5 -2.88654 -0.00000 0.00000 0.00000 0.00000 -2.88653 D6 -0.78743 0.00000 0.00000 0.00000 0.00000 -0.78743 D7 1.28560 -0.00000 0.00000 0.00000 0.00000 1.28560 D8 0.00247 -0.00000 0.00000 0.00000 0.00000 0.00247 D9 3.13680 -0.00000 0.00000 -0.00000 -0.00000 3.13680 D10 -0.00473 0.00000 0.00000 -0.00000 -0.00000 -0.00473 D11 3.13787 0.00000 0.00000 0.00000 0.00000 3.13787 D12 -0.00371 0.00000 0.00000 0.00000 0.00000 -0.00371 D13 -3.11325 -0.00000 0.00000 0.00000 0.00000 -3.11325 D14 0.00075 0.00000 0.00000 -0.00000 -0.00000 0.00075 D15 -3.13372 0.00000 0.00000 0.00000 0.00000 -3.13372 D16 0.00561 -0.00000 0.00000 0.00000 0.00000 0.00561 D17 -3.13694 -0.00000 0.00000 -0.00000 -0.00000 -3.13694 D18 3.11173 -0.00000 0.00000 -0.00000 -0.00000 3.11173 D19 -0.03082 -0.00000 0.00000 -0.00000 -0.00000 -0.03082 D20 1.78400 -0.00000 0.00000 0.00000 0.00000 1.78401 D21 -0.33228 -0.00000 0.00000 0.00000 0.00000 -0.33228 D22 -2.40893 0.00000 0.00000 0.00000 0.00000 -2.40893 D23 -1.31864 -0.00000 0.00000 0.00000 0.00000 -1.31864 D24 2.84826 -0.00000 0.00000 0.00000 0.00000 2.84826 D25 0.77161 0.00000 0.00000 0.00000 0.00000 0.77161 D26 0.01023 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -3.11008 D64 0.09293 -0.00000 0.00000 -0.00000 -0.00000 0.09293 D65 0.09039 0.00000 0.00000 0.00000 0.00000 0.09039 D66 -2.98977 0.00000 0.00000 0.00000 0.00000 -2.98977 D67 -0.03950 -0.00000 0.00000 -0.00000 -0.00000 -0.03950 D68 3.03772 -0.00000 0.00000 -0.00000 -0.00000 3.03772 D69 3.05696 0.00000 0.00000 0.00000 0.00000 3.05696 D70 -0.04207 -0.00000 0.00000 0.00000 0.00000 -0.04207 D71 0.07943 -0.00000 0.00000 0.00000 0.00000 0.07943 D72 -3.11948 -0.00000 0.00000 0.00000 0.00000 -3.11948 D73 -3.07084 -0.00000 0.00000 0.00000 0.00000 -3.07084 D74 0.01343 -0.00000 0.00000 0.00000 0.00000 0.01344 D75 0.00548 0.00000 0.00000 -0.00000 -0.00000 0.00547 D76 3.13649 0.00000 0.00000 0.00000 0.00000 3.13649 D77 -3.12772 -0.00000 0.00000 -0.00000 -0.00000 -3.12772 D78 0.00329 -0.00000 0.00000 -0.00000 -0.00000 0.00329 D79 -3.07990 -0.00000 0.00000 -0.00004 -0.00004 -3.07994 D80 0.06170 -0.00000 0.00000 -0.00004 -0.00004 0.06166 D81 0.07283 -0.00000 0.00000 -0.00004 -0.00004 0.07278 D82 -3.06876 -0.00000 0.00000 -0.00004 -0.00004 -3.06880 D83 -3.13895 0.00000 0.00000 -0.00000 -0.00000 -3.13895 D84 0.00805 -0.00000 0.00000 -0.00000 -0.00000 0.00805 D85 0.00263 0.00000 0.00000 -0.00000 -0.00000 0.00263 D86 -3.13355 -0.00000 0.00000 -0.00000 -0.00000 -3.13355 D87 3.13923 0.00000 0.00000 0.00000 0.00000 3.13923 D88 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D89 -0.00236 0.00000 0.00000 0.00000 0.00000 -0.00236 D90 3.14038 -0.00000 0.00000 0.00000 0.00000 3.14038 D91 -0.00097 -0.00000 0.00000 0.00000 0.00000 -0.00097 D92 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D93 3.13533 -0.00000 0.00000 0.00000 0.00000 3.13534 D94 -0.00445 0.00000 0.00000 0.00000 0.00000 -0.00444 D95 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D96 3.14129 0.00000 0.00000 -0.00000 -0.00000 3.14129 D97 3.13878 0.00000 0.00000 0.00000 0.00000 3.13878 D98 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D99 0.00127 0.00000 0.00000 -0.00000 -0.00000 0.00127 D100 -3.14101 0.00000 0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D102 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D103 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D104 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14086 D105 -3.14048 -0.00000 0.00000 -0.00000 -0.00000 -3.14048 D106 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.130427D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189140 5.348774 7.722804 2 9 0 -0.345437 7.423355 1.452416 3 9 0 2.948261 10.165692 4.809971 4 8 0 2.718550 5.927426 5.037921 5 1 0 1.770817 5.741460 4.992161 6 7 0 5.181581 6.079640 1.631558 7 7 0 4.919064 8.144142 2.521557 8 7 0 4.750293 7.192613 3.467522 9 7 0 1.878818 7.720681 8.749004 10 7 0 -0.095705 9.158467 15.950898 11 6 0 5.175229 7.425989 1.443123 12 6 0 4.906189 5.971973 2.918212 13 6 0 4.411843 7.545797 4.823394 14 6 0 2.910788 7.319998 5.133461 15 6 0 2.010851 8.103647 4.117719 16 6 0 1.194630 7.402360 3.224262 17 6 0 0.434501 8.112679 2.306105 18 6 0 0.408993 9.509889 2.294828 19 6 0 1.248541 10.186696 3.156518 20 6 0 2.045472 9.496286 4.026995 21 6 0 2.558672 7.840119 6.470724 22 6 0 2.200627 7.117793 7.595229 23 6 0 1.755492 5.497122 9.348259 24 6 0 1.636429 6.840596 9.730745 25 6 0 1.267197 7.315451 11.073829 26 6 0 1.078055 6.427459 12.141854 27 6 0 0.727391 6.897144 13.397876 28 6 0 0.560993 8.273579 13.604075 29 6 0 0.750042 9.170872 12.543218 30 6 0 1.100096 8.690665 11.291824 31 6 0 0.198892 8.761904 14.898395 32 1 0 5.370841 7.891893 0.486712 33 1 0 4.811339 5.059004 3.487815 34 1 0 1.176822 6.319821 3.183105 35 1 0 -0.311582 10.012457 1.650461 36 1 0 2.570867 8.917493 6.599152 37 1 0 1.598835 4.614575 9.953467 38 1 0 1.207552 5.359281 12.005224 39 1 0 0.583274 6.205096 14.220250 40 1 0 0.621243 10.235511 12.705360 41 1 0 1.247720 9.376700 10.465430 42 1 0 4.667944 8.593809 4.963852 43 1 0 4.993842 6.930088 5.513715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.074301 0.000000 3 F 5.680102 5.444449 0.000000 4 O 2.797090 4.947895 4.250603 0.000000 5 H 2.790271 4.453885 4.581854 0.966889 0.000000 6 N 6.825845 5.690834 5.637894 4.206306 4.800138 7 N 6.505348 5.420108 3.634222 4.011008 4.667786 8 N 5.297799 5.484556 3.726753 2.862662 3.647964 9 N 2.602946 7.633866 4.757916 4.206310 4.247688 10 N 9.350711 14.604073 11.593122 11.724023 11.629865 11 C 7.257130 5.520674 4.878629 4.604730 5.198396 12 C 5.554713 5.642219 4.999951 3.046460 3.766292 13 C 4.263085 5.831826 3.001016 2.352103 3.202987 14 C 3.333346 4.915666 2.864266 1.409021 1.952250 15 C 4.540678 3.621978 2.368539 2.466485 2.530255 16 C 5.044120 2.347698 3.636715 2.790541 2.493200 17 C 6.329183 1.346201 4.099170 4.177922 3.824044 18 C 7.067300 2.373278 3.633718 5.068793 4.830241 19 C 6.718719 3.616736 2.371370 4.882825 4.837610 20 C 5.557113 4.079454 1.369738 3.769850 3.886605 21 C 2.812660 5.812999 2.884124 2.395178 2.685374 22 C 1.773651 6.656573 4.195987 2.867934 2.975735 23 C 1.688834 8.394558 6.619237 4.437528 4.362973 24 C 2.561805 8.532182 6.082038 4.901781 4.866245 25 C 3.993390 9.756220 7.084192 6.361228 6.302204 26 C 4.682528 10.829691 8.439701 7.308017 7.215859 27 C 6.061402 12.005076 9.453453 8.648347 8.548707 28 C 6.767178 12.215045 9.306740 9.139939 9.057614 29 C 6.317897 11.280947 8.100922 8.409782 8.355915 30 C 5.009206 10.025446 6.899698 7.026107 6.988092 31 C 8.191437 13.523400 10.550163 10.564652 10.475090 32 H 8.303717 5.816180 5.452488 5.622036 6.154965 33 H 4.989492 6.027051 5.594409 2.745314 3.460285 34 H 4.751483 2.555454 4.536012 2.443612 1.989978 35 H 8.054620 2.596886 4.542308 6.110979 5.809024 36 H 3.760860 6.101325 2.213955 3.376352 3.648244 37 H 2.421439 9.161731 7.687093 5.209600 5.090581 38 H 4.393489 10.864342 8.826285 7.151867 7.046019 39 H 6.747510 12.859403 10.480116 9.431419 9.315731 40 H 7.152927 11.639219 8.231467 9.041455 9.000636 41 H 4.963110 9.358853 5.958067 6.596869 6.591303 42 H 4.928138 6.231703 2.334910 3.303819 4.065715 43 H 3.904739 6.726467 3.892144 2.531534 3.474585 6 7 8 9 10 6 N 0.000000 7 N 2.263444 0.000000 8 N 2.189859 1.352310 0.000000 9 N 8.016190 6.942875 6.034756 0.000000 10 N 15.568315 14.370942 13.534510 7.604817 0.000000 11 C 1.359486 1.320751 2.081640 8.020540 15.532539 12 C 1.320194 2.208125 1.347593 6.798609 14.318645 13 C 3.595822 2.431820 1.441415 4.675169 12.113630 14 C 4.354115 3.396238 2.485027 3.781224 11.376990 15 C 4.509006 3.317692 2.959270 4.648968 12.065420 16 C 4.492447 3.862052 3.570141 5.576039 12.911860 17 C 5.207978 4.489846 4.563055 6.614428 13.695078 18 C 5.914739 4.717777 5.058841 6.856971 13.669911 19 C 5.887463 4.248287 4.617740 6.144459 12.905829 20 C 5.219844 3.514566 3.596662 5.047566 12.119333 21 C 5.778968 4.610836 3.773816 2.380552 9.932646 22 C 6.747535 5.846833 4.852254 1.340981 8.902510 23 C 8.463150 7.976138 6.813706 2.306193 7.773494 24 C 8.873781 8.027909 7.003429 1.340566 6.860257 25 C 10.295928 9.336179 8.366777 2.437848 5.388878 26 C 11.288322 10.500022 9.450652 3.718208 4.831660 27 C 12.607710 11.722604 10.718347 4.859630 3.508417 28 C 13.019385 11.909314 11.021272 5.061035 2.592654 29 C 12.176148 10.902688 10.113544 4.215833 3.511086 30 C 10.807253 9.581273 8.762864 2.830761 4.832779 31 C 14.423269 13.260761 12.403337 6.459203 1.162675 32 H 2.151918 2.099601 3.123988 8.971567 16.450787 33 H 2.150458 3.234708 2.134578 6.585158 14.007609 34 H 4.301521 4.215468 3.689492 5.782252 13.141300 35 H 6.755905 5.622195 6.072546 7.774279 14.327540 36 H 6.288579 4.768531 4.187149 2.556004 9.727478 37 H 9.178054 8.872151 7.658032 3.343205 7.712820 38 H 11.132151 10.557969 9.423612 4.077962 5.630332 39 H 13.402811 12.626100 11.574126 5.823226 3.489778 40 H 12.676634 11.249664 10.566264 4.853722 3.493932 41 H 10.216808 8.837596 8.124591 2.467145 5.651794 42 H 4.205836 2.496011 2.051618 4.782149 11.988593 43 H 3.978650 3.229943 2.077292 4.560209 11.823872 11 12 13 14 15 11 C 0.000000 12 C 2.088643 0.000000 13 C 3.467470 2.520123 0.000000 14 C 4.330996 3.272022 1.549288 0.000000 15 C 4.198329 3.790228 2.563969 1.567075 0.000000 16 C 4.360984 3.989403 3.595588 2.568467 1.398672 17 C 4.867318 4.995327 4.741028 3.841130 2.401438 18 C 5.271152 5.755886 5.125828 4.371778 2.804710 19 C 5.096676 5.585612 4.445143 3.858669 2.417460 20 C 4.556084 4.672674 3.168338 2.590226 1.396021 21 C 5.682838 4.649854 2.496910 1.477425 2.430266 22 C 6.840443 5.523356 3.571517 2.570120 3.619531 23 C 8.826455 7.176203 5.632732 4.735199 5.849593 24 C 9.030529 7.606342 5.681753 4.794667 5.765549 25 C 10.394010 9.031129 7.000700 6.163553 7.040011 26 C 11.499858 9.996882 8.119401 7.298842 8.250240 27 C 12.766324 11.319967 9.355087 8.558421 9.445858 28 C 13.034506 11.762899 9.615564 8.842067 9.598017 29 C 12.076382 10.961170 8.697432 7.937194 8.585898 30 C 10.733267 9.591402 7.356559 6.563746 7.255470 31 C 14.408086 13.170692 10.987880 10.236571 10.951688 32 H 1.081690 3.132760 4.454916 5.288781 4.951625 33 H 3.148936 1.080258 2.850879 3.381174 4.184419 34 H 4.498711 3.754908 3.828697 2.794795 2.179711 35 H 6.069423 6.719958 6.201827 5.455666 3.889038 36 H 5.965896 5.261096 2.902422 2.194490 2.670856 37 H 9.649902 7.891511 6.543908 5.680933 6.811706 38 H 11.470471 9.830010 8.162537 7.346192 8.389849 39 H 13.632006 12.102810 10.235053 9.446166 10.378035 40 H 12.468768 11.503338 9.150333 8.430651 8.956754 41 H 10.031581 9.051909 6.722830 5.951950 6.518932 42 H 3.743885 3.333981 1.087955 2.176915 2.831315 43 H 4.104697 2.768087 1.092869 2.153076 3.496324 16 17 18 19 20 16 C 0.000000 17 C 1.387574 0.000000 18 C 2.433671 1.397488 0.000000 19 C 2.785681 2.384828 1.380368 0.000000 20 C 2.398508 2.733324 2.382992 1.367295 0.000000 21 C 3.548487 4.682995 4.984713 4.266946 2.996344 22 C 4.494259 5.664259 6.084927 5.479670 4.291107 23 C 6.437999 7.627456 8.225950 7.783749 6.662826 24 C 6.545615 7.628112 7.995285 7.386968 6.304980 25 C 7.850384 8.843186 9.089716 8.421889 7.417522 26 C 8.971480 9.999804 10.339871 9.741518 8.729521 27 C 10.196861 11.162020 11.410762 10.769315 9.813577 28 C 10.435566 11.299824 11.377638 10.643505 9.768273 29 C 9.495695 10.296495 10.259666 9.454657 8.620330 30 C 8.170325 9.028855 9.060612 8.273049 7.370244 31 C 11.795136 12.611215 12.627491 11.874488 11.051539 32 H 5.017426 5.265586 5.523326 5.421010 5.115248 33 H 4.317564 5.466085 6.372931 6.252720 5.256444 34 H 1.083467 2.129439 3.399285 3.867631 3.399505 35 H 3.399726 2.143750 1.089501 2.175443 3.386747 36 H 3.947092 4.862307 4.853024 3.900148 2.688314 37 H 7.295021 8.489673 9.167038 8.796008 7.691142 38 H 9.015521 10.111959 10.590422 10.079941 9.026021 39 H 11.077858 12.066808 12.376095 11.777176 10.810754 40 H 9.911949 10.615356 10.437948 9.569549 8.825469 41 H 7.505688 8.296605 8.214618 7.353659 6.488772 42 H 4.063205 5.021667 5.108968 4.182829 2.927375 43 H 4.460790 5.698673 6.167451 5.494465 4.181937 21 22 23 24 25 21 C 0.000000 22 C 1.383641 0.000000 23 C 3.796701 2.428545 0.000000 24 C 3.532324 2.226114 1.401924 0.000000 25 C 4.809549 3.607079 2.553888 1.471631 0.000000 26 C 6.029058 4.733764 3.021360 2.509165 1.401777 27 C 7.226909 5.990810 4.406409 3.778544 2.422305 28 C 7.420465 6.334861 5.219915 4.267633 2.796226 29 C 6.474351 5.549947 4.971431 3.758440 2.422630 30 C 5.108216 4.165321 3.795484 2.479390 1.402376 31 C 8.800220 7.748952 6.624636 5.697591 4.226204 32 H 6.612063 7.821797 9.865734 10.025129 11.369224 33 H 4.659062 5.284438 6.623817 7.226914 8.671800 34 H 3.876758 4.599106 6.246664 6.584378 7.953803 35 H 6.016008 7.073228 9.160630 8.896429 9.928055 36 H 1.085070 2.090016 4.463335 3.872151 4.928370 37 H 4.843028 3.491353 1.081531 2.237451 2.942775 38 H 6.213756 4.850424 2.716376 2.747996 2.167407 39 H 8.162760 6.880388 5.060792 4.654960 3.405965 40 H 6.954295 6.190965 5.916838 4.626488 3.406744 41 H 4.476310 3.774751 4.069033 2.668836 2.149251 42 H 2.699581 3.897490 6.106953 5.914990 7.108524 43 H 2.770212 3.488551 5.219582 5.391064 6.704570 26 27 28 29 30 26 C 0.000000 27 C 1.386059 0.000000 28 C 2.411142 1.401706 0.000000 29 C 2.791952 2.429154 1.402245 0.000000 30 C 2.417672 2.791250 2.410622 1.385324 0.000000 31 C 3.717672 2.451163 1.429980 2.453136 3.718144 32 H 12.506595 13.756791 13.976607 12.974857 11.645933 33 H 9.523784 10.875049 11.434057 10.742528 9.373624 34 H 8.959939 10.240939 10.620406 9.793995 8.448556 35 H 11.173747 12.197803 12.110904 10.976679 9.833405 36 H 6.257020 7.328223 7.315953 6.221859 4.922986 37 H 2.889082 4.222971 5.271847 5.309152 4.319080 38 H 1.084639 2.129567 3.386369 3.876464 3.408607 39 H 2.148019 1.084435 2.158423 3.411169 3.875672 40 H 3.876529 3.411091 2.158819 1.084591 2.148007 41 H 3.396646 3.875329 3.396993 2.146451 1.084142 42 H 8.312886 9.462525 9.571993 8.551593 7.265132 43 H 7.714807 8.964579 9.322502 8.511454 7.186614 31 32 33 34 35 31 C 0.000000 32 H 15.336316 0.000000 33 H 12.852528 4.164723 0.000000 34 H 12.007003 5.227977 3.859043 0.000000 35 H 13.316615 6.175843 7.359136 4.266135 0.000000 36 H 8.632954 6.801003 5.439491 4.512276 5.830695 37 H 6.603975 10.704593 7.233420 6.994552 10.085968 38 H 4.578829 12.506927 9.253307 8.874309 11.453425 39 H 2.672994 14.641590 11.592033 11.053688 13.164208 40 H 2.675687 13.317154 11.371731 10.310899 11.096428 41 H 4.596650 10.898606 8.945892 7.898215 8.974369 42 H 10.894761 4.586015 3.833288 4.531005 6.147097 43 H 10.696696 5.132052 2.763790 4.513735 7.250742 36 37 38 39 40 36 H 0.000000 37 H 5.541785 0.000000 38 H 6.614009 2.217520 0.000000 39 H 8.329991 4.665464 2.451829 0.000000 40 H 6.544003 6.334313 4.961005 4.305877 0.000000 41 H 4.112140 4.802419 4.302584 4.959761 2.479378 42 H 2.678938 7.081667 8.486307 10.395739 8.888302 43 H 3.316438 6.049717 7.677442 9.786852 9.042411 41 42 43 41 H 0.000000 42 H 6.525198 0.000000 43 H 6.673741 1.782281 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149779 0.0583448 0.0552110 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4233937693 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-76523.chk" B after Tr= 0.000037 -0.000021 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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1104. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 1909 1865. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1104. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 3081 2935. Error on total polarization charges = 0.00859 SCF Done: E(RAPF) = -1753.54146661 A.U. after 5 cycles NFock= 5 Conv=0.90D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000401 0.000000032 0.000000075 2 9 -0.000001168 -0.000000427 0.000000537 3 9 -0.000000733 0.000000005 -0.000000251 4 8 -0.000000248 -0.000000022 -0.000000085 5 1 -0.000000201 -0.000000081 0.000000142 6 7 -0.000001000 0.000000142 -0.000000607 7 7 -0.000001017 0.000000159 -0.000000642 8 7 -0.000000700 0.000000134 -0.000000569 9 7 0.000000390 -0.000000009 0.000000029 10 7 0.000001803 0.000000030 0.000000457 11 6 -0.000001165 0.000000213 -0.000000649 12 6 -0.000000697 0.000000167 -0.000000527 13 6 -0.000000474 0.000000166 -0.000000459 14 6 -0.000000382 0.000000066 -0.000000118 15 6 -0.000000624 -0.000000125 0.000000065 16 6 -0.000000795 -0.000000177 0.000000189 17 6 -0.000001075 -0.000000340 0.000000361 18 6 -0.000001215 -0.000000371 0.000000301 19 6 -0.000001061 -0.000000110 0.000000163 20 6 -0.000000816 -0.000000114 -0.000000027 21 6 -0.000000129 -0.000000022 -0.000000110 22 6 0.000000218 0.000000079 0.000000015 23 6 0.000000750 0.000000042 0.000000123 24 6 0.000000682 0.000000040 0.000000165 25 6 0.000000942 0.000000032 0.000000205 26 6 0.000001272 0.000000036 0.000000239 27 6 0.000001490 0.000000082 0.000000359 28 6 0.000001393 0.000000017 0.000000311 29 6 0.000001042 0.000000012 0.000000291 30 6 0.000000839 -0.000000016 0.000000191 31 6 0.000001621 0.000000016 0.000000372 32 1 -0.000001428 0.000000149 -0.000000718 33 1 -0.000000484 0.000000186 -0.000000497 34 1 -0.000000685 -0.000000215 0.000000265 35 1 -0.000001418 -0.000000408 0.000000461 36 1 -0.000000207 0.000000031 -0.000000132 37 1 0.000000980 0.000000025 0.000000208 38 1 0.000001350 0.000000050 0.000000271 39 1 0.000001742 0.000000049 0.000000384 40 1 0.000000980 -0.000000005 0.000000257 41 1 0.000000580 0.000000008 0.000000139 42 1 -0.000000515 0.000000210 -0.000000582 43 1 -0.000000237 0.000000260 -0.000000599 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001803 RMS 0.000000603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000080 RMS 0.000000016 Search for a local minimum. Step number 57 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 57 DE= 2.14D-11 DEPred=-2.13D-12 R=-1.00D+01 Trust test=-1.00D+01 RLast= 8.38D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00059 0.00310 0.00474 0.00577 0.00867 Eigenvalues --- 0.01198 0.01508 0.01532 0.01699 0.01786 Eigenvalues --- 0.01820 0.01879 0.01904 0.02025 0.02064 Eigenvalues --- 0.02065 0.02087 0.02127 0.02132 0.02169 Eigenvalues --- 0.02171 0.02178 0.02201 0.02208 0.02245 Eigenvalues --- 0.02301 0.02371 0.02406 0.02473 0.02513 Eigenvalues --- 0.02541 0.03916 0.04707 0.04792 0.05490 Eigenvalues --- 0.05825 0.06281 0.06558 0.07193 0.07393 Eigenvalues --- 0.07759 0.08354 0.09413 0.12118 0.12702 Eigenvalues --- 0.15176 0.15728 0.15827 0.15913 0.15952 Eigenvalues --- 0.15990 0.16003 0.16006 0.16029 0.16086 Eigenvalues --- 0.16241 0.16603 0.18759 0.20789 0.22037 Eigenvalues --- 0.22665 0.22951 0.23161 0.23550 0.23750 Eigenvalues --- 0.23893 0.24273 0.24445 0.24746 0.24950 Eigenvalues --- 0.25056 0.25180 0.25415 0.25816 0.26116 Eigenvalues --- 0.27289 0.28526 0.31855 0.33221 0.34228 Eigenvalues --- 0.34399 0.34710 0.34963 0.35204 0.35319 Eigenvalues --- 0.35357 0.35379 0.35446 0.35550 0.35742 Eigenvalues --- 0.35827 0.35945 0.36381 0.36718 0.39725 Eigenvalues --- 0.40218 0.40870 0.41283 0.41755 0.42398 Eigenvalues --- 0.42952 0.43612 0.44557 0.45466 0.45582 Eigenvalues --- 0.46342 0.46480 0.46703 0.46882 0.48735 Eigenvalues --- 0.49207 0.50516 0.51485 0.51807 0.52169 Eigenvalues --- 0.53372 0.54219 0.54412 0.55579 0.56760 Eigenvalues --- 0.59855 0.66093 1.26375 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-3.93370856D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.87870892D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004353 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35171 -0.00000 0.00000 0.00000 0.00000 3.35171 R2 3.19143 -0.00000 0.00000 -0.00000 -0.00000 3.19143 R3 2.54395 0.00000 0.00000 0.00000 0.00000 2.54395 R4 2.58843 -0.00000 0.00000 0.00000 0.00000 2.58843 R5 1.82716 -0.00000 0.00000 0.00000 0.00000 1.82716 R6 2.66266 0.00000 0.00000 0.00000 0.00000 2.66266 R7 2.56906 0.00000 0.00000 0.00000 0.00000 2.56906 R8 2.49480 0.00000 0.00000 -0.00000 -0.00000 2.49480 R9 2.55550 0.00000 0.00000 0.00000 0.00000 2.55550 R10 2.49586 -0.00000 0.00000 -0.00000 -0.00000 2.49586 R11 2.54658 -0.00000 0.00000 -0.00000 -0.00000 2.54658 R12 2.72388 0.00000 0.00000 -0.00000 -0.00000 2.72388 R13 2.53409 -0.00000 0.00000 0.00000 0.00000 2.53409 R14 2.53330 -0.00000 0.00000 -0.00000 -0.00000 2.53330 R15 2.19714 0.00000 0.00000 -0.00000 -0.00000 2.19714 R16 2.04410 0.00000 0.00000 0.00000 0.00000 2.04410 R17 2.04139 -0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92773 -0.00000 0.00000 0.00000 0.00000 2.92773 R19 2.05594 0.00000 0.00000 0.00000 0.00000 2.05594 R20 2.06522 -0.00000 0.00000 -0.00000 -0.00000 2.06522 R21 2.96134 -0.00000 0.00000 -0.00000 -0.00000 2.96134 R22 2.79193 -0.00000 0.00000 0.00000 0.00000 2.79193 R23 2.64311 0.00000 0.00000 -0.00000 -0.00000 2.64311 R24 2.63810 0.00000 0.00000 -0.00000 -0.00000 2.63810 R25 2.62214 -0.00000 0.00000 0.00000 0.00000 2.62214 R26 2.04746 0.00000 0.00000 -0.00000 -0.00000 2.04746 R27 2.64087 0.00000 0.00000 -0.00000 -0.00000 2.64087 R28 2.60852 0.00000 0.00000 0.00000 0.00000 2.60852 R29 2.05886 0.00000 0.00000 0.00000 0.00000 2.05886 R30 2.58381 0.00000 0.00000 0.00000 0.00000 2.58381 R31 2.61470 -0.00000 0.00000 -0.00000 -0.00000 2.61470 R32 2.05049 -0.00000 0.00000 -0.00000 -0.00000 2.05049 R33 2.64925 -0.00000 0.00000 -0.00000 -0.00000 2.64925 R34 2.04380 0.00000 0.00000 -0.00000 -0.00000 2.04380 R35 2.78098 -0.00000 0.00000 -0.00000 -0.00000 2.78098 R36 2.64897 -0.00000 0.00000 -0.00000 -0.00000 2.64897 R37 2.65011 -0.00000 0.00000 -0.00000 -0.00000 2.65011 R38 2.61927 0.00000 0.00000 0.00000 0.00000 2.61927 R39 2.04967 -0.00000 0.00000 0.00000 0.00000 2.04967 R40 2.64884 -0.00000 0.00000 -0.00000 -0.00000 2.64884 R41 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 R42 2.64986 -0.00000 0.00000 0.00000 0.00000 2.64986 R43 2.70227 -0.00000 0.00000 0.00000 0.00000 2.70227 R44 2.61788 0.00000 0.00000 0.00000 0.00000 2.61788 R45 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R46 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 A1 1.55408 -0.00000 0.00000 -0.00000 -0.00000 1.55408 A2 1.90395 -0.00000 0.00000 -0.00000 -0.00000 1.90395 A3 1.78736 0.00000 0.00000 0.00000 0.00000 1.78736 A4 1.78522 0.00000 0.00000 0.00000 0.00000 1.78522 A5 1.91534 0.00000 0.00000 0.00000 0.00000 1.91534 A6 2.11169 0.00000 0.00000 0.00000 0.00000 2.11169 A7 2.25562 -0.00000 0.00000 -0.00000 -0.00000 2.25562 A8 1.95879 0.00000 0.00000 -0.00000 -0.00000 1.95879 A9 2.01111 -0.00000 0.00000 -0.00000 -0.00000 2.01111 A10 2.15108 0.00000 0.00000 -0.00000 -0.00000 2.15108 A11 2.12097 0.00000 0.00000 0.00000 0.00000 2.12097 A12 1.92573 -0.00000 0.00000 -0.00000 -0.00000 1.92573 A13 2.21571 0.00000 0.00000 0.00000 0.00000 2.21571 A14 2.14175 -0.00000 0.00000 -0.00000 -0.00000 2.14175 A15 1.96064 -0.00000 0.00000 0.00000 0.00000 1.96064 A16 1.87779 -0.00000 0.00000 0.00000 0.00000 1.87779 A17 1.90825 -0.00000 0.00000 -0.00000 -0.00000 1.90825 A18 1.92050 0.00000 0.00000 -0.00000 -0.00000 1.92050 A19 1.88329 -0.00000 0.00000 0.00000 0.00000 1.88329 A20 1.91325 -0.00000 0.00000 0.00000 0.00000 1.91325 A21 1.83657 -0.00000 0.00000 -0.00000 -0.00000 1.83657 A22 1.95189 0.00000 0.00000 -0.00000 -0.00000 1.95189 A23 1.95713 0.00000 0.00000 -0.00000 -0.00000 1.95713 A24 1.93242 -0.00000 0.00000 -0.00000 -0.00000 1.93242 A25 1.93987 0.00000 0.00000 -0.00000 -0.00000 1.93987 A26 1.84811 -0.00000 0.00000 0.00000 0.00000 1.84811 A27 2.09260 0.00000 0.00000 0.00000 0.00000 2.09260 A28 2.12556 -0.00000 0.00000 0.00000 0.00000 2.12556 A29 2.06365 -0.00000 0.00000 -0.00000 -0.00000 2.06365 A30 2.07796 0.00000 0.00000 0.00000 0.00000 2.07796 A31 2.13509 -0.00000 0.00000 -0.00000 -0.00000 2.13509 A32 2.06842 -0.00000 0.00000 0.00000 0.00000 2.06842 A33 2.06561 0.00000 0.00000 0.00000 0.00000 2.06561 A34 2.09008 0.00000 0.00000 -0.00000 -0.00000 2.09008 A35 2.12604 -0.00000 0.00000 0.00000 0.00000 2.12604 A36 2.06471 0.00000 0.00000 0.00000 0.00000 2.06471 A37 2.06921 -0.00000 0.00000 -0.00000 -0.00000 2.06921 A38 2.14753 -0.00000 0.00000 -0.00000 -0.00000 2.14753 A39 2.09941 -0.00000 0.00000 -0.00000 -0.00000 2.09941 A40 2.05638 -0.00000 0.00000 -0.00000 -0.00000 2.05638 A41 2.09590 0.00000 0.00000 -0.00000 -0.00000 2.09590 A42 2.13015 0.00000 0.00000 0.00000 0.00000 2.13015 A43 2.23128 -0.00000 0.00000 -0.00000 -0.00000 2.23128 A44 2.04205 -0.00000 0.00000 0.00000 0.00000 2.04205 A45 2.00983 0.00000 0.00000 0.00000 0.00000 2.00983 A46 1.96597 0.00000 0.00000 0.00000 0.00000 1.96597 A47 2.19053 -0.00000 0.00000 -0.00000 -0.00000 2.19053 A48 2.12545 0.00000 0.00000 0.00000 0.00000 2.12545 A49 1.94827 0.00000 0.00000 -0.00000 -0.00000 1.94827 A50 2.09913 -0.00000 0.00000 0.00000 0.00000 2.09913 A51 2.23575 0.00000 0.00000 -0.00000 -0.00000 2.23575 A52 1.99761 -0.00000 0.00000 0.00000 0.00000 1.99761 A53 2.09658 0.00000 0.00000 0.00000 0.00000 2.09658 A54 2.18894 -0.00000 0.00000 -0.00000 -0.00000 2.18894 A55 2.12328 -0.00000 0.00000 -0.00000 -0.00000 2.12328 A56 2.08081 0.00000 0.00000 0.00000 0.00000 2.08081 A57 2.07910 0.00000 0.00000 0.00000 0.00000 2.07910 A58 2.10587 -0.00000 0.00000 -0.00000 -0.00000 2.10587 A59 2.10805 -0.00000 0.00000 -0.00000 -0.00000 2.10805 A60 2.06926 0.00000 0.00000 0.00000 0.00000 2.06926 A61 2.08989 0.00000 0.00000 -0.00000 -0.00000 2.08989 A62 2.09968 -0.00000 0.00000 0.00000 0.00000 2.09968 A63 2.09362 -0.00000 0.00000 -0.00000 -0.00000 2.09362 A64 2.09562 0.00000 0.00000 0.00000 0.00000 2.09562 A65 2.09272 -0.00000 0.00000 -0.00000 -0.00000 2.09272 A66 2.09485 0.00000 0.00000 -0.00000 -0.00000 2.09484 A67 2.08939 -0.00000 0.00000 -0.00000 -0.00000 2.08939 A68 2.09326 -0.00000 0.00000 0.00000 0.00000 2.09326 A69 2.10054 0.00000 0.00000 0.00000 0.00000 2.10054 A70 2.10651 -0.00000 0.00000 -0.00000 -0.00000 2.10651 A71 2.07810 -0.00000 0.00000 0.00000 0.00000 2.07810 A72 2.09858 0.00000 0.00000 0.00000 0.00000 2.09858 A73 3.14116 -0.00000 0.00000 0.00000 0.00000 3.14117 A74 3.14140 0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00601 -0.00000 0.00000 -0.00000 -0.00000 -0.00601 D2 3.08279 -0.00000 0.00000 -0.00000 -0.00000 3.08279 D3 0.00033 0.00000 0.00000 -0.00000 -0.00000 0.00033 D4 3.13428 0.00000 0.00000 -0.00001 -0.00001 3.13427 D5 -2.88653 0.00000 0.00000 -0.00000 -0.00000 -2.88654 D6 -0.78743 0.00000 0.00000 -0.00000 -0.00000 -0.78743 D7 1.28560 -0.00000 0.00000 -0.00000 -0.00000 1.28560 D8 0.00247 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0.00000 0.00000 0.00000 0.01023 D27 -3.08082 0.00000 0.00000 0.00000 0.00000 -3.08082 D28 -0.01016 -0.00000 0.00000 -0.00000 -0.00000 -0.01016 D29 3.14140 -0.00000 0.00000 0.00000 0.00000 3.14140 D30 1.13873 -0.00000 0.00000 -0.00000 -0.00000 1.13872 D31 -0.97318 -0.00000 0.00000 -0.00000 -0.00000 -0.97318 D32 -3.02213 -0.00000 0.00000 -0.00000 -0.00000 -3.02214 D33 -3.05283 -0.00000 0.00000 -0.00000 -0.00000 -3.05283 D34 1.11845 -0.00000 0.00000 -0.00000 -0.00000 1.11845 D35 -0.93050 0.00000 0.00000 -0.00000 -0.00000 -0.93051 D36 -0.96598 0.00000 0.00000 -0.00000 -0.00000 -0.96598 D37 -3.07789 -0.00000 0.00000 -0.00000 -0.00000 -3.07789 D38 1.15634 0.00000 0.00000 -0.00000 -0.00000 1.15634 D39 -0.04641 0.00000 0.00000 -0.00000 -0.00000 -0.04641 D40 -3.13060 0.00000 0.00000 -0.00000 -0.00000 -3.13060 D41 1.99573 -0.00000 0.00000 -0.00000 -0.00000 1.99573 D42 -1.08846 -0.00000 0.00000 -0.00000 -0.00000 -1.08846 D43 -2.18300 0.00000 0.00000 -0.00000 -0.00000 -2.18300 D44 1.01599 0.00000 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-3.13892 D63 -3.11008 0.00000 0.00000 -0.00000 -0.00000 -3.11008 D64 0.09293 0.00000 0.00000 -0.00000 -0.00000 0.09293 D65 0.09039 -0.00000 0.00000 -0.00000 -0.00000 0.09039 D66 -2.98977 0.00000 0.00000 -0.00000 -0.00000 -2.98978 D67 -0.03950 0.00000 0.00000 0.00000 0.00000 -0.03950 D68 3.03772 -0.00000 0.00000 0.00000 0.00000 3.03772 D69 3.05696 -0.00000 0.00000 0.00000 0.00000 3.05696 D70 -0.04207 -0.00000 0.00000 0.00000 0.00000 -0.04207 D71 0.07943 0.00000 0.00000 -0.00000 -0.00000 0.07943 D72 -3.11948 0.00000 0.00000 -0.00001 -0.00001 -3.11948 D73 -3.07084 0.00000 0.00000 -0.00000 -0.00000 -3.07084 D74 0.01344 0.00000 0.00000 -0.00000 -0.00000 0.01343 D75 0.00547 -0.00000 0.00000 0.00000 0.00000 0.00548 D76 3.13649 -0.00000 0.00000 -0.00000 -0.00000 3.13649 D77 -3.12772 -0.00000 0.00000 0.00001 0.00001 -3.12771 D78 0.00329 0.00000 0.00000 0.00000 0.00000 0.00330 D79 -3.07994 0.00000 0.00000 0.00007 0.00007 -3.07988 D80 0.06166 0.00000 0.00000 0.00007 0.00007 0.06172 D81 0.07278 0.00000 0.00000 0.00007 0.00007 0.07285 D82 -3.06880 0.00000 0.00000 0.00007 0.00007 -3.06873 D83 -3.13895 -0.00000 0.00000 0.00000 0.00000 -3.13895 D84 0.00805 0.00000 0.00000 0.00001 0.00001 0.00805 D85 0.00263 -0.00000 0.00000 0.00000 0.00000 0.00263 D86 -3.13355 0.00000 0.00000 0.00001 0.00001 -3.13355 D87 3.13923 -0.00000 0.00000 -0.00000 -0.00000 3.13923 D88 -0.00122 0.00000 0.00000 -0.00000 -0.00000 -0.00122 D89 -0.00236 -0.00000 0.00000 -0.00000 -0.00000 -0.00236 D90 3.14038 0.00000 0.00000 -0.00000 -0.00000 3.14038 D91 -0.00097 0.00000 0.00000 -0.00000 -0.00000 -0.00097 D92 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D93 3.13534 0.00000 0.00000 -0.00001 -0.00001 3.13533 D94 -0.00444 -0.00000 0.00000 -0.00000 -0.00000 -0.00445 D95 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D96 3.14129 -0.00000 0.00000 0.00000 0.00000 3.14129 D97 3.13878 -0.00000 0.00000 -0.00000 -0.00000 3.13878 D98 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00211 D99 0.00127 -0.00000 0.00000 0.00000 0.00000 0.00127 D100 -3.14101 -0.00000 0.00000 0.00000 0.00000 -3.14101 D101 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D102 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D103 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D104 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D105 -3.14048 0.00000 0.00000 0.00000 0.00000 -3.14047 D106 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000268 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-6.056108D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189116 5.348776 7.722799 2 9 0 -0.345426 7.423389 1.452396 3 9 0 2.948275 10.165692 4.809975 4 8 0 2.718527 5.927428 5.037917 5 1 0 1.770793 5.741471 4.992155 6 7 0 5.181578 6.079619 1.631568 7 7 0 4.919073 8.144123 2.521564 8 7 0 4.750289 7.192596 3.467529 9 7 0 1.878811 7.720683 8.749003 10 7 0 -0.095692 9.158458 15.950906 11 6 0 5.175237 7.425967 1.443132 12 6 0 4.906178 5.971955 2.918221 13 6 0 4.411836 7.545784 4.823400 14 6 0 2.910777 7.319998 5.133460 15 6 0 2.010852 8.103656 4.117714 16 6 0 1.194631 7.402378 3.224251 17 6 0 0.434513 8.112705 2.306091 18 6 0 0.409017 9.509915 2.294815 19 6 0 1.248566 10.186713 3.156512 20 6 0 2.045486 9.496296 4.026992 21 6 0 2.558662 7.840120 6.470723 22 6 0 2.200613 7.117795 7.595227 23 6 0 1.755474 5.497124 9.348256 24 6 0 1.636422 6.840598 9.730744 25 6 0 1.267195 7.315451 11.073830 26 6 0 1.078132 6.427464 12.141871 27 6 0 0.727472 6.897146 13.397895 28 6 0 0.560999 8.273574 13.604080 29 6 0 0.749972 9.170863 12.543205 30 6 0 1.100023 8.690659 11.291809 31 6 0 0.198902 8.761897 14.898401 32 1 0 5.370858 7.891869 0.486722 33 1 0 4.811318 5.058987 3.487824 34 1 0 1.176814 6.319839 3.183093 35 1 0 -0.311549 10.012490 1.650444 36 1 0 2.570863 8.917494 6.599151 37 1 0 1.598808 4.614578 9.953463 38 1 0 1.207693 5.359292 12.005254 39 1 0 0.583415 6.205102 14.220283 40 1 0 0.621115 10.235498 12.705335 41 1 0 1.247588 9.376691 10.465403 42 1 0 4.667945 8.593794 4.963858 43 1 0 4.993826 6.930071 5.513723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.074310 0.000000 3 F 5.680101 5.444449 0.000000 4 O 2.797089 4.947895 4.250603 0.000000 5 H 2.790273 4.453888 4.581854 0.966889 0.000000 6 N 6.825838 5.690834 5.637899 4.206304 4.800140 7 N 6.505343 5.420104 3.634228 4.011007 4.667786 8 N 5.297793 5.484554 3.726756 2.862661 3.647965 9 N 2.602946 7.633878 4.757916 4.206310 4.247689 10 N 9.350709 14.604096 11.593127 11.724023 11.629866 11 C 7.257125 5.520671 4.878635 4.604728 5.198397 12 C 5.554706 5.642219 4.999954 3.046459 3.766293 13 C 4.263079 5.831824 3.001017 2.352103 3.202988 14 C 3.333345 4.915666 2.864266 1.409021 1.952250 15 C 4.540681 3.621978 2.368539 2.466485 2.530256 16 C 5.044126 2.347698 3.636715 2.790541 2.493202 17 C 6.329191 1.346201 4.099170 4.177922 3.824047 18 C 7.067308 2.373278 3.633718 5.068792 4.830243 19 C 6.718724 3.616736 2.371370 4.882825 4.837612 20 C 5.557116 4.079454 1.369738 3.769850 3.886606 21 C 2.812660 5.813002 2.884123 2.395178 2.685373 22 C 1.773651 6.656581 4.195986 2.867934 2.975735 23 C 1.688834 8.394574 6.619236 4.437527 4.362975 24 C 2.561805 8.532198 6.082037 4.901780 4.866247 25 C 3.993389 9.756238 7.084193 6.361228 6.302206 26 C 4.682526 10.829739 8.439697 7.308016 7.215872 27 C 6.061400 12.005123 9.453451 8.648346 8.548718 28 C 6.767176 12.215065 9.306743 9.139938 9.057615 29 C 6.317895 11.280940 8.100930 8.409782 8.355906 30 C 5.009206 10.025435 6.899705 7.026106 6.988082 31 C 8.191435 13.523422 10.550167 10.564652 10.475091 32 H 8.303712 5.816176 5.452495 5.622034 6.154966 33 H 4.989482 6.027052 5.594412 2.745314 3.460287 34 H 4.751489 2.555454 4.536012 2.443612 1.989981 35 H 8.054629 2.596886 4.542308 6.110979 5.809026 36 H 3.760860 6.101326 2.213953 3.376352 3.648242 37 H 2.421440 9.161746 7.687093 5.209600 5.090584 38 H 4.393486 10.864413 8.826276 7.151866 7.046041 39 H 6.747508 12.859468 10.480112 9.431419 9.315749 40 H 7.152926 11.639192 8.231480 9.041455 9.000622 41 H 4.963109 9.358812 5.958080 6.596869 6.591283 42 H 4.928133 6.231701 2.334910 3.303820 4.065715 43 H 3.904729 6.726466 3.892144 2.531535 3.474586 6 7 8 9 10 6 N 0.000000 7 N 2.263444 0.000000 8 N 2.189859 1.352310 0.000000 9 N 8.016187 6.942874 6.034752 0.000000 10 N 15.568310 14.370942 13.534506 7.604818 0.000000 11 C 1.359486 1.320751 2.081640 8.020538 15.532537 12 C 1.320194 2.208125 1.347593 6.798605 14.318638 13 C 3.595822 2.431820 1.441415 4.675165 12.113625 14 C 4.354116 3.396238 2.485027 3.781224 11.376991 15 C 4.509007 3.317692 2.959271 4.648973 12.065429 16 C 4.492447 3.862050 3.570140 5.576048 12.911874 17 C 5.207979 4.489844 4.563054 6.614438 13.695097 18 C 5.914741 4.717776 5.058840 6.856981 13.669933 19 C 5.887466 4.248289 4.617741 6.144467 12.905846 20 C 5.219848 3.514568 3.596664 5.047571 12.119344 21 C 5.778968 4.610836 3.773816 2.380552 9.932648 22 C 6.747532 5.846831 4.852250 1.340981 8.902510 23 C 8.463141 7.976132 6.813698 2.306194 7.773492 24 C 8.873774 8.027904 7.003422 1.340566 6.860256 25 C 10.295921 9.336175 8.366771 2.437849 5.388878 26 C 11.288301 10.500003 9.450628 3.718206 4.831660 27 C 12.607691 11.722588 10.718326 4.859629 3.508417 28 C 13.019379 11.909312 11.021267 5.061036 2.592654 29 C 12.176155 10.902701 10.113554 4.215835 3.511086 30 C 10.807261 9.581286 8.762876 2.830764 4.832779 31 C 14.423264 13.260760 12.403333 6.459204 1.162675 32 H 2.151918 2.099601 3.123988 8.971566 16.450788 33 H 2.150458 3.234708 2.134578 6.585152 14.007599 34 H 4.301519 4.215464 3.689490 5.782259 13.141312 35 H 6.755907 5.622193 6.072545 7.774291 14.327567 36 H 6.288581 4.768533 4.187150 2.556004 9.727482 37 H 9.178045 8.872146 7.658025 3.343204 7.712814 38 H 11.132115 10.557936 9.423573 4.077957 5.630333 39 H 13.402783 12.626075 11.574096 5.823224 3.489778 40 H 12.676651 11.249689 10.566286 4.853726 3.493931 41 H 10.216829 8.837624 8.124618 2.467150 5.651794 42 H 4.205836 2.496011 2.051618 4.782145 11.988591 43 H 3.978649 3.229943 2.077292 4.560200 11.823861 11 12 13 14 15 11 C 0.000000 12 C 2.088643 0.000000 13 C 3.467470 2.520123 0.000000 14 C 4.330996 3.272022 1.549288 0.000000 15 C 4.198330 3.790230 2.563968 1.567075 0.000000 16 C 4.360983 3.989404 3.595587 2.568467 1.398672 17 C 4.867317 4.995328 4.741027 3.841130 2.401438 18 C 5.271153 5.755888 5.125827 4.371778 2.804710 19 C 5.096679 5.585615 4.445143 3.858669 2.417461 20 C 4.556088 4.672677 3.168339 2.590226 1.396021 21 C 5.682838 4.649854 2.496910 1.477425 2.430267 22 C 6.840441 5.523352 3.571513 2.570120 3.619534 23 C 8.826448 7.176193 5.632724 4.735198 5.849598 24 C 9.030524 7.606334 5.681746 4.794666 5.765555 25 C 10.394005 9.031121 7.000693 6.163553 7.040018 26 C 11.499839 9.996857 8.119375 7.298838 8.250254 27 C 12.766308 11.319945 9.355065 8.558418 9.445872 28 C 13.034503 11.762891 9.615558 8.842068 9.598025 29 C 12.076392 10.961177 8.697444 7.937198 8.585899 30 C 10.733278 9.591410 7.356573 6.563750 7.255469 31 C 14.408084 13.170685 10.987875 10.236572 10.951697 32 H 1.081690 3.132760 4.454916 5.288782 4.951626 33 H 3.148936 1.080258 2.850879 3.381175 4.184421 34 H 4.498707 3.754908 3.828696 2.794794 2.179711 35 H 6.069424 6.719959 6.201826 5.455666 3.889038 36 H 5.965899 5.261097 2.902423 2.194490 2.670857 37 H 9.649895 7.891502 6.543901 5.680932 6.811712 38 H 11.470439 9.829971 8.162494 7.346184 8.389868 39 H 13.631982 12.102779 10.235021 9.446162 10.378054 40 H 12.468789 11.503355 9.150357 8.430658 8.956750 41 H 10.031606 9.051931 6.722862 5.951957 6.518922 42 H 3.743885 3.333981 1.087955 2.176915 2.831314 43 H 4.104697 2.768086 1.092869 2.153077 3.496324 16 17 18 19 20 16 C 0.000000 17 C 1.387574 0.000000 18 C 2.433671 1.397488 0.000000 19 C 2.785681 2.384828 1.380369 0.000000 20 C 2.398508 2.733324 2.382992 1.367295 0.000000 21 C 3.548489 4.682998 4.984715 4.266948 2.996345 22 C 4.494265 5.664266 6.084933 5.479675 4.291110 23 C 6.438009 7.627469 8.225962 7.783758 6.662831 24 C 6.545626 7.628126 7.995299 7.386978 6.304986 25 C 7.850396 8.843202 9.089733 8.421902 7.417530 26 C 8.971509 9.999843 10.339910 9.741545 8.729534 27 C 10.196888 11.162057 11.410800 10.769342 9.813591 28 C 10.435579 11.299841 11.377658 10.643520 9.768283 29 C 9.495692 10.296491 10.259664 9.454658 8.620333 30 C 8.170319 9.028846 9.060605 8.273047 7.370245 31 C 11.795149 12.611234 12.627512 11.874505 11.051549 32 H 5.017424 5.265584 5.523327 5.421013 5.115252 33 H 4.317566 5.466087 6.372933 6.252723 5.256447 34 H 1.083467 2.129440 3.399285 3.867631 3.399505 35 H 3.399726 2.143750 1.089501 2.175443 3.386747 36 H 3.947093 4.862308 4.853024 3.900148 2.688314 37 H 7.295031 8.489686 9.167050 8.796017 7.691147 38 H 9.015563 10.112015 10.590476 10.079975 9.026038 39 H 11.077896 12.066859 12.376146 11.777211 10.810772 40 H 9.911934 10.615335 10.437930 9.569541 8.825468 41 H 7.505664 8.296573 8.214587 7.353640 6.488765 42 H 4.063203 5.021665 5.108966 4.182828 2.927374 43 H 4.460789 5.698672 6.167450 5.494465 4.181936 21 22 23 24 25 21 C 0.000000 22 C 1.383641 0.000000 23 C 3.796701 2.428545 0.000000 24 C 3.532323 2.226113 1.401924 0.000000 25 C 4.809549 3.607079 2.553887 1.471630 0.000000 26 C 6.029054 4.733761 3.021359 2.509164 1.401777 27 C 7.226907 5.990809 4.406408 3.778543 2.422305 28 C 7.420466 6.334861 5.219912 4.267633 2.796225 29 C 6.474356 5.549949 4.971428 3.758440 2.422630 30 C 5.108221 4.165323 3.795482 2.479390 1.402376 31 C 8.800222 7.748953 6.624634 5.697591 4.226204 32 H 6.612064 7.821796 9.865728 10.025125 11.369221 33 H 4.659060 5.284433 6.623806 7.226904 8.671789 34 H 3.876760 4.599111 6.246674 6.584387 7.953813 35 H 6.016011 7.073235 9.160645 8.896445 9.928074 36 H 1.085070 2.090016 4.463335 3.872150 4.928371 37 H 4.843028 3.491353 1.081531 2.237450 2.942772 38 H 6.213748 4.850419 2.716377 2.747994 2.167406 39 H 8.162756 6.880386 5.060791 4.654959 3.405965 40 H 6.954302 6.190968 5.916835 4.626488 3.406743 41 H 4.476319 3.774755 4.069030 2.668836 2.149251 42 H 2.699581 3.897487 6.106946 5.914983 7.108517 43 H 2.770210 3.488544 5.219569 5.391051 6.704557 26 27 28 29 30 26 C 0.000000 27 C 1.386059 0.000000 28 C 2.411142 1.401706 0.000000 29 C 2.791952 2.429154 1.402245 0.000000 30 C 2.417672 2.791251 2.410622 1.385324 0.000000 31 C 3.717671 2.451163 1.429980 2.453136 3.718144 32 H 12.506578 13.756777 13.976606 12.974869 11.645944 33 H 9.523757 10.875024 11.434046 10.742532 9.373630 34 H 8.959968 10.240966 10.620418 9.793990 8.448548 35 H 11.173794 12.197850 12.110928 10.976676 9.833397 36 H 6.257016 7.328221 7.315956 6.221866 4.922994 37 H 2.889082 4.222969 5.271841 5.309146 4.319074 38 H 1.084639 2.129568 3.386369 3.876464 3.408607 39 H 2.148019 1.084435 2.158423 3.411169 3.875673 40 H 3.876529 3.411091 2.158819 1.084591 2.148007 41 H 3.396646 3.875329 3.396993 2.146451 1.084142 42 H 8.312859 9.462501 9.571989 8.551610 7.265151 43 H 7.714767 8.964543 9.322490 8.511467 7.186630 31 32 33 34 35 31 C 0.000000 32 H 15.336316 0.000000 33 H 12.852517 4.164724 0.000000 34 H 12.007015 5.227973 3.859044 0.000000 35 H 13.316640 6.175843 7.359139 4.266135 0.000000 36 H 8.632958 6.801006 5.439492 4.512276 5.830696 37 H 6.603970 10.704587 7.233409 6.994562 10.085982 38 H 4.578830 12.506897 9.253265 8.874352 11.453490 39 H 2.672994 14.641568 11.591998 11.053726 13.164271 40 H 2.675686 13.317176 11.371745 10.310882 11.096406 41 H 4.596650 10.898630 8.945912 7.898189 8.974333 42 H 10.894758 4.586016 3.833288 4.531003 6.147095 43 H 10.696685 5.132052 2.763789 4.513735 7.250741 36 37 38 39 40 36 H 0.000000 37 H 5.541785 0.000000 38 H 6.613999 2.217525 0.000000 39 H 8.329987 4.665464 2.451830 0.000000 40 H 6.544015 6.334306 4.961005 4.305877 0.000000 41 H 4.112155 4.802412 4.302584 4.959761 2.479378 42 H 2.678940 7.081661 8.486260 10.395703 8.888335 43 H 3.316437 6.049706 7.677377 9.786802 9.042441 41 42 43 41 H 0.000000 42 H 6.525240 0.000000 43 H 6.673783 1.782281 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149781 0.0583448 0.0552109 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4232095743 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-76523.chk" B after Tr= -0.000061 0.000035 -0.000020 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 200. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3210 1123. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3434. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2849 1378. Error on total polarization charges = 0.00859 SCF Done: E(RAPF) = -1753.54146661 A.U. after 5 cycles NFock= 5 Conv=0.57D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000426 0.000000021 0.000000056 2 9 -0.000001168 -0.000000420 0.000000558 3 9 -0.000000735 0.000000016 -0.000000250 4 8 -0.000000239 -0.000000014 -0.000000057 5 1 -0.000000228 -0.000000102 0.000000133 6 7 -0.000000956 0.000000166 -0.000000634 7 7 -0.000001037 0.000000157 -0.000000615 8 7 -0.000000676 0.000000193 -0.000000544 9 7 0.000000394 0.000000047 0.000000018 10 7 0.000001808 0.000000028 0.000000450 11 6 -0.000001185 0.000000137 -0.000000637 12 6 -0.000000741 0.000000185 -0.000000576 13 6 -0.000000465 0.000000165 -0.000000500 14 6 -0.000000324 0.000000093 -0.000000205 15 6 -0.000000676 -0.000000145 0.000000035 16 6 -0.000000761 -0.000000191 0.000000238 17 6 -0.000001049 -0.000000300 0.000000344 18 6 -0.000001184 -0.000000255 0.000000365 19 6 -0.000001119 -0.000000307 0.000000100 20 6 -0.000000828 -0.000000044 -0.000000051 21 6 -0.000000122 0.000000048 -0.000000138 22 6 0.000000162 0.000000004 0.000000043 23 6 0.000000759 0.000000029 0.000000136 24 6 0.000000698 -0.000000011 0.000000187 25 6 0.000000925 0.000000040 0.000000194 26 6 0.000001250 0.000000030 0.000000278 27 6 0.000001464 0.000000041 0.000000341 28 6 0.000001385 0.000000026 0.000000352 29 6 0.000001078 0.000000017 0.000000274 30 6 0.000000854 0.000000023 0.000000199 31 6 0.000001617 0.000000015 0.000000372 32 1 -0.000001432 0.000000146 -0.000000701 33 1 -0.000000480 0.000000175 -0.000000498 34 1 -0.000000685 -0.000000213 0.000000250 35 1 -0.000001394 -0.000000424 0.000000484 36 1 -0.000000205 0.000000041 -0.000000119 37 1 0.000000967 0.000000023 0.000000210 38 1 0.000001332 0.000000044 0.000000276 39 1 0.000001732 0.000000046 0.000000377 40 1 0.000000996 0.000000010 0.000000260 41 1 0.000000599 0.000000009 0.000000152 42 1 -0.000000526 0.000000199 -0.000000572 43 1 -0.000000230 0.000000254 -0.000000588 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001808 RMS 0.000000603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000079 RMS 0.000000019 Search for a local minimum. Step number 58 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 58 DE= -4.55D-13 DEPred=-6.06D-12 R= 7.51D-02 Trust test= 7.51D-02 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00054 0.00321 0.00474 0.00590 0.00871 Eigenvalues --- 0.01194 0.01509 0.01533 0.01701 0.01787 Eigenvalues --- 0.01820 0.01869 0.01908 0.02025 0.02064 Eigenvalues --- 0.02065 0.02099 0.02127 0.02132 0.02169 Eigenvalues --- 0.02171 0.02177 0.02201 0.02208 0.02237 Eigenvalues --- 0.02305 0.02372 0.02412 0.02472 0.02513 Eigenvalues --- 0.02538 0.03914 0.04711 0.04796 0.05493 Eigenvalues --- 0.05849 0.06250 0.06562 0.07231 0.07396 Eigenvalues --- 0.07756 0.08354 0.09421 0.12132 0.12701 Eigenvalues --- 0.15192 0.15725 0.15847 0.15912 0.15954 Eigenvalues --- 0.15990 0.16003 0.16006 0.16030 0.16090 Eigenvalues --- 0.16238 0.16607 0.18802 0.20744 0.22038 Eigenvalues --- 0.22667 0.22954 0.23158 0.23550 0.23750 Eigenvalues --- 0.23902 0.24282 0.24449 0.24764 0.24946 Eigenvalues --- 0.25056 0.25183 0.25426 0.25815 0.26136 Eigenvalues --- 0.27309 0.28532 0.31863 0.33229 0.34233 Eigenvalues --- 0.34400 0.34707 0.34963 0.35204 0.35319 Eigenvalues --- 0.35356 0.35378 0.35446 0.35550 0.35742 Eigenvalues --- 0.35829 0.35944 0.36383 0.36709 0.39707 Eigenvalues --- 0.40240 0.40728 0.41224 0.41730 0.42395 Eigenvalues --- 0.42959 0.43622 0.44571 0.45473 0.45616 Eigenvalues --- 0.46315 0.46475 0.46717 0.46876 0.48739 Eigenvalues --- 0.49217 0.50499 0.51464 0.51777 0.52163 Eigenvalues --- 0.53355 0.54246 0.54365 0.55603 0.56785 Eigenvalues --- 0.59851 0.66120 1.26376 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-9.40395633D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37256 0.62744 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002754 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35171 0.00000 -0.00000 -0.00000 -0.00000 3.35171 R2 3.19143 0.00000 0.00000 -0.00000 0.00000 3.19143 R3 2.54395 -0.00000 -0.00000 -0.00000 -0.00000 2.54395 R4 2.58843 -0.00000 -0.00000 -0.00000 -0.00000 2.58843 R5 1.82716 0.00000 -0.00000 -0.00000 -0.00000 1.82715 R6 2.66266 0.00000 -0.00000 0.00000 0.00000 2.66266 R7 2.56906 -0.00000 -0.00000 0.00000 -0.00000 2.56906 R8 2.49480 0.00000 0.00000 0.00000 0.00000 2.49480 R9 2.55550 -0.00000 -0.00000 0.00000 0.00000 2.55550 R10 2.49586 0.00000 0.00000 -0.00000 -0.00000 2.49586 R11 2.54658 0.00000 0.00000 -0.00000 -0.00000 2.54658 R12 2.72388 0.00000 0.00000 0.00000 0.00000 2.72388 R13 2.53409 0.00000 -0.00000 -0.00000 -0.00000 2.53409 R14 2.53330 0.00000 0.00000 0.00000 0.00000 2.53330 R15 2.19714 0.00000 0.00000 0.00000 0.00000 2.19714 R16 2.04410 -0.00000 -0.00000 0.00000 -0.00000 2.04410 R17 2.04139 0.00000 -0.00000 0.00000 -0.00000 2.04139 R18 2.92773 -0.00000 -0.00000 -0.00000 -0.00000 2.92773 R19 2.05594 -0.00000 -0.00000 0.00000 -0.00000 2.05594 R20 2.06522 0.00000 0.00000 0.00000 0.00000 2.06522 R21 2.96134 -0.00000 0.00000 -0.00000 0.00000 2.96134 R22 2.79193 0.00000 -0.00000 -0.00000 -0.00000 2.79193 R23 2.64311 -0.00000 0.00000 0.00000 0.00000 2.64311 R24 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R25 2.62214 -0.00000 -0.00000 -0.00000 -0.00000 2.62214 R26 2.04746 0.00000 0.00000 0.00000 0.00000 2.04746 R27 2.64087 -0.00000 0.00000 0.00000 0.00000 2.64087 R28 2.60852 -0.00000 -0.00000 0.00000 -0.00000 2.60852 R29 2.05886 -0.00000 -0.00000 0.00000 -0.00000 2.05886 R30 2.58381 -0.00000 -0.00000 -0.00000 -0.00000 2.58381 R31 2.61470 0.00000 0.00000 0.00000 0.00000 2.61470 R32 2.05049 0.00000 0.00000 0.00000 0.00000 2.05049 R33 2.64925 0.00000 0.00000 -0.00000 0.00000 2.64925 R34 2.04380 0.00000 0.00000 0.00000 0.00000 2.04380 R35 2.78098 0.00000 0.00000 -0.00000 0.00000 2.78098 R36 2.64897 0.00000 0.00000 -0.00000 0.00000 2.64897 R37 2.65011 0.00000 0.00000 -0.00000 0.00000 2.65011 R38 2.61927 0.00000 -0.00000 0.00000 -0.00000 2.61927 R39 2.04967 0.00000 -0.00000 -0.00000 -0.00000 2.04967 R40 2.64884 -0.00000 0.00000 -0.00000 -0.00000 2.64884 R41 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 R42 2.64986 0.00000 -0.00000 -0.00000 -0.00000 2.64986 R43 2.70227 -0.00000 -0.00000 -0.00000 -0.00000 2.70227 R44 2.61788 0.00000 -0.00000 0.00000 -0.00000 2.61788 R45 2.04958 0.00000 0.00000 -0.00000 -0.00000 2.04958 R46 2.04873 -0.00000 -0.00000 0.00000 -0.00000 2.04873 A1 1.55408 0.00000 0.00000 -0.00000 0.00000 1.55408 A2 1.90395 0.00000 0.00000 -0.00000 0.00000 1.90395 A3 1.78736 -0.00000 -0.00000 -0.00000 -0.00000 1.78736 A4 1.78522 -0.00000 -0.00000 -0.00000 -0.00000 1.78522 A5 1.91534 -0.00000 -0.00000 0.00000 -0.00000 1.91534 A6 2.11169 -0.00000 -0.00000 0.00000 -0.00000 2.11169 A7 2.25562 0.00000 0.00000 -0.00000 0.00000 2.25562 A8 1.95879 0.00000 0.00000 0.00000 0.00000 1.95879 A9 2.01111 0.00000 0.00000 -0.00000 0.00000 2.01111 A10 2.15108 -0.00000 0.00000 -0.00000 -0.00000 2.15108 A11 2.12097 -0.00000 -0.00000 0.00000 -0.00000 2.12097 A12 1.92573 0.00000 0.00000 0.00000 0.00000 1.92573 A13 2.21571 -0.00000 -0.00000 0.00000 0.00000 2.21571 A14 2.14175 -0.00000 0.00000 -0.00000 -0.00000 2.14175 A15 1.96064 0.00000 -0.00000 -0.00000 -0.00000 1.96064 A16 1.87779 -0.00000 -0.00000 -0.00000 -0.00000 1.87779 A17 1.90825 0.00000 0.00000 -0.00000 0.00000 1.90825 A18 1.92050 -0.00000 0.00000 0.00000 0.00000 1.92050 A19 1.88329 0.00000 -0.00000 -0.00000 -0.00000 1.88329 A20 1.91325 -0.00000 -0.00000 -0.00000 -0.00000 1.91325 A21 1.83657 0.00000 0.00000 -0.00000 0.00000 1.83657 A22 1.95189 -0.00000 0.00000 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0.00000 0.00000 0.07352 D59 3.14095 0.00000 0.00000 -0.00000 -0.00000 3.14095 D60 -0.05873 -0.00000 -0.00000 -0.00000 -0.00000 -0.05873 D61 0.06076 -0.00000 0.00000 -0.00000 0.00000 0.06076 D62 -3.13892 -0.00000 -0.00000 -0.00000 -0.00000 -3.13892 D63 -3.11008 -0.00000 0.00000 0.00000 0.00000 -3.11008 D64 0.09293 -0.00000 0.00000 0.00000 0.00000 0.09294 D65 0.09039 0.00000 0.00000 0.00000 0.00000 0.09039 D66 -2.98978 0.00000 0.00000 0.00000 0.00000 -2.98977 D67 -0.03950 -0.00000 -0.00000 -0.00000 -0.00000 -0.03950 D68 3.03772 -0.00000 -0.00000 -0.00000 -0.00000 3.03772 D69 3.05696 0.00000 -0.00000 -0.00000 -0.00000 3.05696 D70 -0.04207 -0.00000 -0.00000 -0.00000 -0.00000 -0.04207 D71 0.07943 -0.00000 0.00000 0.00000 0.00000 0.07943 D72 -3.11948 -0.00000 0.00000 0.00000 0.00000 -3.11948 D73 -3.07084 -0.00000 0.00000 0.00000 0.00000 -3.07084 D74 0.01343 -0.00000 0.00000 0.00000 0.00000 0.01344 D75 0.00548 0.00000 -0.00000 0.00000 -0.00000 0.00548 D76 3.13649 0.00000 0.00000 -0.00000 0.00000 3.13649 D77 -3.12771 0.00000 -0.00000 0.00000 -0.00000 -3.12772 D78 0.00330 -0.00000 -0.00000 -0.00000 -0.00000 0.00329 D79 -3.07988 -0.00000 -0.00004 -0.00000 -0.00004 -3.07992 D80 0.06172 -0.00000 -0.00004 -0.00000 -0.00004 0.06168 D81 0.07285 -0.00000 -0.00004 0.00000 -0.00004 0.07281 D82 -3.06873 -0.00000 -0.00004 0.00000 -0.00004 -3.06878 D83 -3.13895 0.00000 -0.00000 0.00000 -0.00000 -3.13895 D84 0.00805 -0.00000 -0.00000 0.00000 -0.00000 0.00805 D85 0.00263 0.00000 -0.00000 -0.00000 -0.00000 0.00263 D86 -3.13355 -0.00000 -0.00000 -0.00000 -0.00000 -3.13355 D87 3.13923 0.00000 0.00000 -0.00000 0.00000 3.13923 D88 -0.00122 -0.00000 0.00000 0.00000 0.00000 -0.00122 D89 -0.00236 0.00000 0.00000 -0.00000 0.00000 -0.00236 D90 3.14038 -0.00000 0.00000 0.00000 0.00000 3.14038 D91 -0.00097 -0.00000 0.00000 0.00000 0.00000 -0.00097 D92 -3.14075 -0.00000 -0.00000 0.00000 -0.00000 -3.14075 D93 3.13533 -0.00000 0.00000 0.00000 0.00000 3.13533 D94 -0.00445 0.00000 0.00000 -0.00000 0.00000 -0.00445 D95 -0.00100 0.00000 0.00000 -0.00000 0.00000 -0.00100 D96 3.14129 0.00000 -0.00000 -0.00000 -0.00000 3.14129 D97 3.13878 0.00000 0.00000 0.00000 0.00000 3.13878 D98 -0.00211 0.00000 0.00000 -0.00000 0.00000 -0.00211 D99 0.00127 0.00000 -0.00000 -0.00000 -0.00000 0.00127 D100 -3.14101 0.00000 -0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D102 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D103 0.00042 -0.00000 -0.00000 0.00000 -0.00000 0.00042 D104 3.14086 -0.00000 -0.00000 -0.00000 -0.00000 3.14086 D105 -3.14047 -0.00000 -0.00000 0.00000 -0.00000 -3.14048 D106 -0.00004 0.00000 -0.00000 -0.00000 -0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000170 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.074284D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189131 5.348775 7.722802 2 9 0 -0.345434 7.423368 1.452411 3 9 0 2.948267 10.165692 4.809972 4 8 0 2.718542 5.927427 5.037920 5 1 0 1.770809 5.741464 4.992158 6 7 0 5.181580 6.079632 1.631561 7 7 0 4.919067 8.144135 2.521559 8 7 0 4.750292 7.192607 3.467524 9 7 0 1.878816 7.720682 8.749004 10 7 0 -0.095702 9.158464 15.950900 11 6 0 5.175231 7.425980 1.443126 12 6 0 4.906185 5.971966 2.918215 13 6 0 4.411841 7.545792 4.823396 14 6 0 2.910785 7.319998 5.133461 15 6 0 2.010852 8.103650 4.117717 16 6 0 1.194630 7.402367 3.224259 17 6 0 0.434505 8.112689 2.306102 18 6 0 0.409001 9.509899 2.294825 19 6 0 1.248550 10.186702 3.156517 20 6 0 2.045478 9.496290 4.026994 21 6 0 2.558669 7.840119 6.470724 22 6 0 2.200622 7.117794 7.595228 23 6 0 1.755485 5.497123 9.348258 24 6 0 1.636427 6.840596 9.730744 25 6 0 1.267196 7.315451 11.073829 26 6 0 1.078083 6.427461 12.141860 27 6 0 0.727421 6.897145 13.397883 28 6 0 0.560995 8.273577 13.604076 29 6 0 0.750016 9.170868 12.543213 30 6 0 1.100068 8.690663 11.291818 31 6 0 0.198894 8.761902 14.898396 32 1 0 5.370846 7.891883 0.486714 33 1 0 4.811332 5.058998 3.487818 34 1 0 1.176819 6.319828 3.183102 35 1 0 -0.311571 10.012470 1.650457 36 1 0 2.570867 8.917493 6.599152 37 1 0 1.598825 4.614576 9.953465 38 1 0 1.207604 5.359285 12.005235 39 1 0 0.583325 6.205098 14.220262 40 1 0 0.621194 10.235506 12.705350 41 1 0 1.247671 9.376697 10.465420 42 1 0 4.667945 8.593804 4.963854 43 1 0 4.993837 6.930082 5.513718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.074303 0.000000 3 F 5.680102 5.444449 0.000000 4 O 2.797089 4.947895 4.250603 0.000000 5 H 2.790271 4.453886 4.581854 0.966889 0.000000 6 N 6.825842 5.690835 5.637896 4.206305 4.800139 7 N 6.505346 5.420107 3.634224 4.011007 4.667785 8 N 5.297797 5.484556 3.726754 2.862661 3.647964 9 N 2.602946 7.633869 4.757916 4.206310 4.247688 10 N 9.350711 14.604079 11.593124 11.724023 11.629866 11 C 7.257128 5.520674 4.878631 4.604729 5.198396 12 C 5.554711 5.642220 4.999952 3.046459 3.766292 13 C 4.263083 5.831826 3.001016 2.352103 3.202987 14 C 3.333346 4.915666 2.864266 1.409021 1.952250 15 C 4.540678 3.621978 2.368539 2.466485 2.530255 16 C 5.044122 2.347698 3.636715 2.790541 2.493200 17 C 6.329185 1.346201 4.099170 4.177922 3.824045 18 C 7.067302 2.373278 3.633718 5.068793 4.830241 19 C 6.718720 3.616736 2.371370 4.882825 4.837611 20 C 5.557114 4.079454 1.369738 3.769850 3.886605 21 C 2.812660 5.812999 2.884123 2.395178 2.685374 22 C 1.773651 6.656575 4.195987 2.867934 2.975735 23 C 1.688834 8.394562 6.619237 4.437528 4.362973 24 C 2.561805 8.532186 6.082037 4.901781 4.866245 25 C 3.993390 9.756225 7.084192 6.361228 6.302205 26 C 4.682527 10.829707 8.439700 7.308016 7.215864 27 C 6.061401 12.005092 9.453452 8.648346 8.548711 28 C 6.767177 12.215050 9.306741 9.139938 9.057614 29 C 6.317896 11.280942 8.100925 8.409782 8.355911 30 C 5.009206 10.025440 6.899701 7.026107 6.988088 31 C 8.191436 13.523406 10.550165 10.564652 10.475090 32 H 8.303715 5.816179 5.452490 5.622035 6.154965 33 H 4.989488 6.027053 5.594410 2.745315 3.460286 34 H 4.751484 2.555454 4.536012 2.443612 1.989979 35 H 8.054622 2.596886 4.542308 6.110979 5.809025 36 H 3.760860 6.101325 2.213954 3.376352 3.648243 37 H 2.421439 9.161735 7.687093 5.209600 5.090582 38 H 4.393488 10.864366 8.826282 7.151867 7.046027 39 H 6.747510 12.859425 10.480114 9.431419 9.315738 40 H 7.152926 11.639207 8.231472 9.041455 9.000631 41 H 4.963109 9.358836 5.958072 6.596869 6.591296 42 H 4.928136 6.231703 2.334910 3.303820 4.065715 43 H 3.904736 6.726467 3.892144 2.531534 3.474585 6 7 8 9 10 6 N 0.000000 7 N 2.263444 0.000000 8 N 2.189859 1.352310 0.000000 9 N 8.016189 6.942875 6.034755 0.000000 10 N 15.568313 14.370943 13.534509 7.604818 0.000000 11 C 1.359486 1.320751 2.081640 8.020539 15.532538 12 C 1.320194 2.208125 1.347593 6.798608 14.318643 13 C 3.595822 2.431820 1.441415 4.675168 12.113629 14 C 4.354116 3.396238 2.485027 3.781224 11.376991 15 C 4.509007 3.317692 2.959271 4.648969 12.065422 16 C 4.492448 3.862051 3.570141 5.576041 12.911864 17 C 5.207980 4.489846 4.563055 6.614431 13.695083 18 C 5.914741 4.717777 5.058841 6.856973 13.669917 19 C 5.887465 4.248288 4.617741 6.144461 12.905833 20 C 5.219846 3.514567 3.596663 5.047567 12.119336 21 C 5.778968 4.610836 3.773816 2.380552 9.932647 22 C 6.747534 5.846832 4.852253 1.340981 8.902510 23 C 8.463146 7.976136 6.813703 2.306193 7.773493 24 C 8.873779 8.027907 7.003427 1.340566 6.860257 25 C 10.295926 9.336178 8.366775 2.437849 5.388878 26 C 11.288315 10.500015 9.450643 3.718207 4.831660 27 C 12.607703 11.722598 10.718340 4.859629 3.508417 28 C 13.019383 11.909314 11.021270 5.061035 2.592654 29 C 12.176151 10.902694 10.113548 4.215834 3.511086 30 C 10.807256 9.581278 8.762869 2.830762 4.832779 31 C 14.423267 13.260761 12.403336 6.459203 1.162675 32 H 2.151918 2.099601 3.123988 8.971567 16.450788 33 H 2.150458 3.234708 2.134578 6.585156 14.007606 34 H 4.301521 4.215467 3.689492 5.782254 13.141303 35 H 6.755907 5.622195 6.072547 7.774282 14.327547 36 H 6.288580 4.768532 4.187149 2.556004 9.727479 37 H 9.178051 8.872149 7.658030 3.343205 7.712818 38 H 11.132138 10.557957 9.423598 4.077960 5.630332 39 H 13.402801 12.626091 11.574115 5.823225 3.489778 40 H 12.676640 11.249674 10.566272 4.853723 3.493931 41 H 10.216816 8.837606 8.124601 2.467147 5.651794 42 H 4.205836 2.496011 2.051618 4.782148 11.988593 43 H 3.978649 3.229943 2.077292 4.560206 11.823869 11 12 13 14 15 11 C 0.000000 12 C 2.088643 0.000000 13 C 3.467470 2.520123 0.000000 14 C 4.330996 3.272022 1.549288 0.000000 15 C 4.198330 3.790229 2.563969 1.567075 0.000000 16 C 4.360984 3.989404 3.595588 2.568467 1.398672 17 C 4.867318 4.995328 4.741028 3.841130 2.401438 18 C 5.271154 5.755888 5.125828 4.371778 2.804710 19 C 5.096678 5.585614 4.445143 3.858669 2.417461 20 C 4.556086 4.672675 3.168339 2.590226 1.396021 21 C 5.682838 4.649854 2.496910 1.477425 2.430266 22 C 6.840442 5.523355 3.571516 2.570120 3.619532 23 C 8.826452 7.176199 5.632730 4.735198 5.849594 24 C 9.030528 7.606339 5.681751 4.794667 5.765550 25 C 10.394008 9.031126 7.000698 6.163553 7.040013 26 C 11.499851 9.996873 8.119392 7.298841 8.250244 27 C 12.766319 11.319959 9.355080 8.558420 9.445862 28 C 13.034505 11.762896 9.615562 8.842067 9.598019 29 C 12.076386 10.961173 8.697437 7.937195 8.585898 30 C 10.733271 9.591406 7.356565 6.563747 7.255469 31 C 14.408085 13.170690 10.987878 10.236572 10.951691 32 H 1.081690 3.132760 4.454916 5.288781 4.951625 33 H 3.148936 1.080258 2.850879 3.381175 4.184420 34 H 4.498710 3.754909 3.828697 2.794795 2.179711 35 H 6.069425 6.719960 6.201827 5.455666 3.889038 36 H 5.965897 5.261097 2.902423 2.194490 2.670856 37 H 9.649899 7.891508 6.543906 5.680932 6.811708 38 H 11.470459 9.829996 8.162521 7.346189 8.389856 39 H 13.631998 12.102799 10.235042 9.446164 10.378041 40 H 12.468776 11.503345 9.150342 8.430654 8.956751 41 H 10.031591 9.051918 6.722843 5.951953 6.518928 42 H 3.743885 3.333981 1.087955 2.176915 2.831314 43 H 4.104697 2.768086 1.092869 2.153076 3.496324 16 17 18 19 20 16 C 0.000000 17 C 1.387574 0.000000 18 C 2.433671 1.397488 0.000000 19 C 2.785681 2.384828 1.380369 0.000000 20 C 2.398508 2.733324 2.382992 1.367295 0.000000 21 C 3.548487 4.682996 4.984713 4.266946 2.996344 22 C 4.494260 5.664261 6.084928 5.479671 4.291108 23 C 6.438002 7.627459 8.225953 7.783752 6.662828 24 C 6.545618 7.628116 7.995289 7.386971 6.304982 25 C 7.850387 8.843190 9.089721 8.421892 7.417524 26 C 8.971490 9.999816 10.339884 9.741527 8.729525 27 C 10.196869 11.162032 11.410774 10.769324 9.813581 28 C 10.435569 11.299828 11.377643 10.643509 9.768276 29 C 9.495693 10.296492 10.259663 9.454656 8.620331 30 C 8.170321 9.028850 9.060607 8.273047 7.370244 31 C 11.795139 12.611220 12.627496 11.874492 11.051542 32 H 5.017426 5.265586 5.523327 5.421012 5.115250 33 H 4.317566 5.466087 6.372933 6.252722 5.256446 34 H 1.083467 2.129439 3.399285 3.867631 3.399505 35 H 3.399726 2.143750 1.089501 2.175443 3.386747 36 H 3.947092 4.862307 4.853023 3.900147 2.688314 37 H 7.295023 8.489677 9.167041 8.796010 7.691144 38 H 9.015536 10.111978 10.590440 10.079952 9.026027 39 H 11.077871 12.066825 12.376112 11.777188 10.810760 40 H 9.911942 10.615346 10.437939 9.569544 8.825468 41 H 7.505678 8.296591 8.214605 7.353650 6.488769 42 H 4.063204 5.021667 5.108968 4.182829 2.927375 43 H 4.460790 5.698673 6.167451 5.494465 4.181936 21 22 23 24 25 21 C 0.000000 22 C 1.383641 0.000000 23 C 3.796701 2.428545 0.000000 24 C 3.532324 2.226114 1.401924 0.000000 25 C 4.809549 3.607079 2.553887 1.471631 0.000000 26 C 6.029057 4.733763 3.021360 2.509165 1.401777 27 C 7.226908 5.990810 4.406409 3.778544 2.422305 28 C 7.420466 6.334861 5.219914 4.267633 2.796225 29 C 6.474353 5.549948 4.971430 3.758440 2.422630 30 C 5.108218 4.165322 3.795483 2.479390 1.402376 31 C 8.800221 7.748952 6.624635 5.697591 4.226204 32 H 6.612064 7.821797 9.865732 10.025127 11.369223 33 H 4.659061 5.284436 6.623813 7.226911 8.671796 34 H 3.876758 4.599107 6.246667 6.584380 7.953805 35 H 6.016008 7.073229 9.160634 8.896433 9.928059 36 H 1.085070 2.090016 4.463335 3.872151 4.928371 37 H 4.843028 3.491353 1.081531 2.237451 2.942774 38 H 6.213753 4.850422 2.716376 2.747995 2.167406 39 H 8.162758 6.880387 5.060792 4.654960 3.405965 40 H 6.954298 6.190966 5.916837 4.626488 3.406743 41 H 4.476314 3.774752 4.069032 2.668836 2.149251 42 H 2.699582 3.897489 6.106951 5.914988 7.108522 43 H 2.770211 3.488549 5.219577 5.391060 6.704566 26 27 28 29 30 26 C 0.000000 27 C 1.386059 0.000000 28 C 2.411142 1.401706 0.000000 29 C 2.791952 2.429154 1.402245 0.000000 30 C 2.417672 2.791251 2.410622 1.385324 0.000000 31 C 3.717671 2.451163 1.429980 2.453136 3.718144 32 H 12.506589 13.756786 13.976607 12.974862 11.645937 33 H 9.523774 10.875040 11.434053 10.742530 9.373627 34 H 8.959949 10.240947 10.620409 9.793992 8.448552 35 H 11.173762 12.197818 12.110910 10.976675 9.833399 36 H 6.257018 7.328222 7.315954 6.221862 4.922989 37 H 2.889082 4.222970 5.271845 5.309150 4.319078 38 H 1.084639 2.129567 3.386369 3.876464 3.408607 39 H 2.148019 1.084435 2.158423 3.411169 3.875673 40 H 3.876529 3.411091 2.158819 1.084591 2.148007 41 H 3.396646 3.875329 3.396993 2.146451 1.084142 42 H 8.312877 9.462517 9.571992 8.551600 7.265140 43 H 7.714793 8.964566 9.322499 8.511460 7.186621 31 32 33 34 35 31 C 0.000000 32 H 15.336316 0.000000 33 H 12.852524 4.164724 0.000000 34 H 12.007006 5.227976 3.859045 0.000000 35 H 13.316621 6.175844 7.359138 4.266135 0.000000 36 H 8.632956 6.801004 5.439492 4.512276 5.830695 37 H 6.603973 10.704591 7.233416 6.994555 10.085971 38 H 4.578829 12.506916 9.253292 8.874324 11.453447 39 H 2.672994 14.641582 11.592020 11.053701 13.164228 40 H 2.675687 13.317163 11.371736 10.310891 11.096417 41 H 4.596650 10.898615 8.945900 7.898204 8.974353 42 H 10.894761 4.586016 3.833287 4.531005 6.147097 43 H 10.696693 5.132052 2.763789 4.513735 7.250742 36 37 38 39 40 36 H 0.000000 37 H 5.541785 0.000000 38 H 6.614005 2.217522 0.000000 39 H 8.329990 4.665464 2.451830 0.000000 40 H 6.544008 6.334311 4.961005 4.305877 0.000000 41 H 4.112146 4.802416 4.302584 4.959761 2.479378 42 H 2.678939 7.081665 8.486290 10.395726 8.888315 43 H 3.316437 6.049714 7.677419 9.786834 9.042423 41 42 43 41 H 0.000000 42 H 6.525215 0.000000 43 H 6.673757 1.782281 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149779 0.0583448 0.0552110 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4233524897 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-76523.chk" B after Tr= 0.000039 -0.000022 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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 186. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 947 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 186. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2531 1386. Error on total polarization charges = 0.00859 SCF Done: E(RAPF) = -1753.54146661 A.U. after 5 cycles NFock= 5 Conv=0.72D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000412 0.000000022 0.000000055 2 9 -0.000001172 -0.000000420 0.000000551 3 9 -0.000000759 -0.000000002 -0.000000270 4 8 -0.000000235 -0.000000005 -0.000000075 5 1 -0.000000217 -0.000000090 0.000000141 6 7 -0.000000993 0.000000150 -0.000000597 7 7 -0.000001011 0.000000178 -0.000000630 8 7 -0.000000707 0.000000154 -0.000000552 9 7 0.000000387 0.000000012 0.000000075 10 7 0.000001805 0.000000027 0.000000452 11 6 -0.000001176 0.000000168 -0.000000648 12 6 -0.000000700 0.000000162 -0.000000562 13 6 -0.000000447 0.000000179 -0.000000479 14 6 -0.000000371 0.000000008 -0.000000143 15 6 -0.000000662 -0.000000057 0.000000011 16 6 -0.000000789 -0.000000210 0.000000209 17 6 -0.000001065 -0.000000334 0.000000358 18 6 -0.000001212 -0.000000325 0.000000319 19 6 -0.000001063 -0.000000201 0.000000153 20 6 -0.000000798 -0.000000078 -0.000000011 21 6 -0.000000121 0.000000032 -0.000000085 22 6 0.000000201 0.000000031 -0.000000010 23 6 0.000000746 0.000000041 0.000000157 24 6 0.000000690 0.000000031 0.000000144 25 6 0.000000938 0.000000019 0.000000198 26 6 0.000001271 0.000000045 0.000000258 27 6 0.000001495 0.000000023 0.000000328 28 6 0.000001389 0.000000032 0.000000318 29 6 0.000001057 0.000000022 0.000000250 30 6 0.000000832 0.000000007 0.000000202 31 6 0.000001613 0.000000031 0.000000408 32 1 -0.000001430 0.000000150 -0.000000709 33 1 -0.000000481 0.000000185 -0.000000506 34 1 -0.000000679 -0.000000217 0.000000251 35 1 -0.000001405 -0.000000406 0.000000461 36 1 -0.000000207 0.000000032 -0.000000129 37 1 0.000000976 0.000000030 0.000000207 38 1 0.000001348 0.000000051 0.000000276 39 1 0.000001742 0.000000046 0.000000390 40 1 0.000000981 0.000000005 0.000000259 41 1 0.000000583 0.000000008 0.000000147 42 1 -0.000000530 0.000000210 -0.000000576 43 1 -0.000000236 0.000000256 -0.000000598 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001805 RMS 0.000000603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000046 RMS 0.000000009 Search for a local minimum. Step number 59 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 59 DE= 2.27D-12 DEPred=-1.07D-11 R=-2.12D-01 Trust test=-2.12D-01 RLast= 8.70D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00059 0.00315 0.00474 0.00567 0.00861 Eigenvalues --- 0.01201 0.01508 0.01531 0.01698 0.01786 Eigenvalues --- 0.01819 0.01881 0.01910 0.02026 0.02064 Eigenvalues --- 0.02066 0.02086 0.02127 0.02132 0.02169 Eigenvalues --- 0.02171 0.02179 0.02201 0.02208 0.02252 Eigenvalues --- 0.02301 0.02371 0.02407 0.02473 0.02513 Eigenvalues --- 0.02542 0.03921 0.04708 0.04791 0.05491 Eigenvalues --- 0.05833 0.06279 0.06558 0.07198 0.07390 Eigenvalues --- 0.07750 0.08353 0.09407 0.12049 0.12692 Eigenvalues --- 0.15165 0.15721 0.15830 0.15914 0.15954 Eigenvalues --- 0.15989 0.16003 0.16006 0.16029 0.16085 Eigenvalues --- 0.16241 0.16616 0.18762 0.20797 0.22038 Eigenvalues --- 0.22666 0.22953 0.23152 0.23543 0.23745 Eigenvalues --- 0.23897 0.24261 0.24448 0.24742 0.24953 Eigenvalues --- 0.25055 0.25177 0.25423 0.25816 0.26106 Eigenvalues --- 0.27290 0.28537 0.31841 0.33223 0.34230 Eigenvalues --- 0.34395 0.34709 0.34963 0.35205 0.35321 Eigenvalues --- 0.35357 0.35380 0.35447 0.35551 0.35740 Eigenvalues --- 0.35828 0.35945 0.36365 0.36711 0.39716 Eigenvalues --- 0.40230 0.40869 0.41342 0.41756 0.42400 Eigenvalues --- 0.42898 0.43597 0.44561 0.45468 0.45565 Eigenvalues --- 0.46359 0.46478 0.46700 0.46877 0.48724 Eigenvalues --- 0.49231 0.50508 0.51506 0.51814 0.52173 Eigenvalues --- 0.53363 0.54208 0.54451 0.55611 0.56771 Eigenvalues --- 0.59848 0.66108 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-1.96536751D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.68905 0.31095 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000865 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35171 0.00000 0.00000 0.00000 0.00000 3.35171 R2 3.19143 0.00000 -0.00000 0.00000 0.00000 3.19143 R3 2.54395 -0.00000 0.00000 -0.00000 0.00000 2.54395 R4 2.58843 -0.00000 0.00000 -0.00000 -0.00000 2.58843 R5 1.82715 -0.00000 0.00000 -0.00000 0.00000 1.82715 R6 2.66266 0.00000 -0.00000 0.00000 0.00000 2.66266 R7 2.56906 0.00000 0.00000 0.00000 0.00000 2.56906 R8 2.49480 -0.00000 -0.00000 -0.00000 -0.00000 2.49480 R9 2.55550 0.00000 -0.00000 0.00000 0.00000 2.55550 R10 2.49586 -0.00000 0.00000 -0.00000 -0.00000 2.49586 R11 2.54658 0.00000 0.00000 0.00000 0.00000 2.54658 R12 2.72388 0.00000 -0.00000 0.00000 0.00000 2.72388 R13 2.53409 0.00000 0.00000 0.00000 0.00000 2.53409 R14 2.53330 -0.00000 -0.00000 0.00000 -0.00000 2.53330 R15 2.19714 0.00000 -0.00000 0.00000 0.00000 2.19714 R16 2.04410 0.00000 0.00000 -0.00000 -0.00000 2.04410 R17 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92773 0.00000 0.00000 -0.00000 0.00000 2.92773 R19 2.05594 0.00000 0.00000 0.00000 0.00000 2.05594 R20 2.06522 -0.00000 -0.00000 0.00000 0.00000 2.06522 R21 2.96134 0.00000 -0.00000 -0.00000 -0.00000 2.96134 R22 2.79193 0.00000 0.00000 0.00000 0.00000 2.79193 R23 2.64311 0.00000 -0.00000 0.00000 -0.00000 2.64311 R24 2.63810 -0.00000 -0.00000 -0.00000 -0.00000 2.63810 R25 2.62214 0.00000 0.00000 0.00000 0.00000 2.62214 R26 2.04746 0.00000 -0.00000 0.00000 0.00000 2.04746 R27 2.64087 0.00000 -0.00000 0.00000 -0.00000 2.64087 R28 2.60852 0.00000 0.00000 -0.00000 0.00000 2.60852 R29 2.05886 0.00000 0.00000 0.00000 0.00000 2.05886 R30 2.58381 -0.00000 0.00000 -0.00000 -0.00000 2.58381 R31 2.61470 -0.00000 -0.00000 0.00000 -0.00000 2.61470 R32 2.05049 -0.00000 -0.00000 0.00000 -0.00000 2.05049 R33 2.64925 -0.00000 -0.00000 -0.00000 -0.00000 2.64925 R34 2.04380 -0.00000 -0.00000 0.00000 -0.00000 2.04380 R35 2.78098 -0.00000 -0.00000 -0.00000 -0.00000 2.78098 R36 2.64897 -0.00000 -0.00000 -0.00000 -0.00000 2.64897 R37 2.65011 -0.00000 -0.00000 0.00000 -0.00000 2.65011 R38 2.61927 -0.00000 0.00000 0.00000 0.00000 2.61927 R39 2.04967 -0.00000 0.00000 -0.00000 0.00000 2.04967 R40 2.64884 0.00000 0.00000 0.00000 0.00000 2.64884 R41 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R42 2.64986 0.00000 0.00000 0.00000 0.00000 2.64986 R43 2.70227 0.00000 0.00000 0.00000 0.00000 2.70227 R44 2.61788 -0.00000 0.00000 0.00000 0.00000 2.61788 R45 2.04958 -0.00000 0.00000 0.00000 0.00000 2.04958 R46 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 A1 1.55408 -0.00000 -0.00000 -0.00000 -0.00000 1.55408 A2 1.90395 -0.00000 -0.00000 -0.00000 -0.00000 1.90395 A3 1.78736 0.00000 0.00000 -0.00000 0.00000 1.78736 A4 1.78522 -0.00000 0.00000 -0.00000 -0.00000 1.78522 A5 1.91534 0.00000 0.00000 -0.00000 -0.00000 1.91534 A6 2.11169 0.00000 0.00000 -0.00000 0.00000 2.11169 A7 2.25562 -0.00000 -0.00000 0.00000 -0.00000 2.25562 A8 1.95879 0.00000 -0.00000 0.00000 -0.00000 1.95879 A9 2.01111 0.00000 -0.00000 0.00000 0.00000 2.01111 A10 2.15108 -0.00000 0.00000 -0.00000 -0.00000 2.15108 A11 2.12097 0.00000 0.00000 -0.00000 0.00000 2.12097 A12 1.92573 0.00000 -0.00000 0.00000 0.00000 1.92573 A13 2.21571 0.00000 -0.00000 0.00000 0.00000 2.21571 A14 2.14175 -0.00000 0.00000 -0.00000 -0.00000 2.14175 A15 1.96064 -0.00000 0.00000 0.00000 0.00000 1.96064 A16 1.87779 0.00000 0.00000 -0.00000 0.00000 1.87779 A17 1.90825 -0.00000 -0.00000 0.00000 -0.00000 1.90825 A18 1.92050 0.00000 -0.00000 0.00000 -0.00000 1.92050 A19 1.88329 -0.00000 0.00000 -0.00000 0.00000 1.88329 A20 1.91325 0.00000 0.00000 -0.00000 0.00000 1.91325 A21 1.83657 -0.00000 -0.00000 -0.00000 -0.00000 1.83657 A22 1.95189 0.00000 -0.00000 0.00000 -0.00000 1.95189 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D59 3.14095 -0.00000 0.00000 0.00000 0.00000 3.14095 D60 -0.05873 0.00000 0.00000 -0.00000 0.00000 -0.05873 D61 0.06076 0.00000 -0.00000 -0.00000 -0.00000 0.06076 D62 -3.13892 0.00000 0.00000 -0.00000 0.00000 -3.13892 D63 -3.11008 0.00000 -0.00000 0.00000 -0.00000 -3.11008 D64 0.09294 -0.00000 -0.00000 0.00000 -0.00000 0.09293 D65 0.09039 -0.00000 -0.00000 0.00000 -0.00000 0.09039 D66 -2.98977 -0.00000 -0.00000 0.00000 -0.00000 -2.98977 D67 -0.03950 0.00000 0.00000 -0.00000 0.00000 -0.03950 D68 3.03772 0.00000 0.00000 -0.00000 0.00000 3.03772 D69 3.05696 0.00000 0.00000 0.00000 0.00000 3.05696 D70 -0.04207 0.00000 0.00000 -0.00000 0.00000 -0.04207 D71 0.07943 0.00000 -0.00000 -0.00000 -0.00000 0.07943 D72 -3.11948 0.00000 -0.00000 -0.00000 -0.00000 -3.11948 D73 -3.07084 0.00000 -0.00000 0.00000 -0.00000 -3.07084 D74 0.01344 0.00000 -0.00000 -0.00000 -0.00000 0.01343 D75 0.00548 -0.00000 0.00000 0.00000 0.00000 0.00548 D76 3.13649 -0.00000 -0.00000 0.00000 -0.00000 3.13649 D77 -3.12772 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-0.00000 0.00000 -0.00000 -0.00100 D96 3.14129 -0.00000 0.00000 0.00000 0.00000 3.14129 D97 3.13878 -0.00000 -0.00000 -0.00000 -0.00000 3.13878 D98 -0.00211 -0.00000 -0.00000 -0.00000 -0.00000 -0.00211 D99 0.00127 -0.00000 0.00000 0.00000 0.00000 0.00127 D100 -3.14101 -0.00000 0.00000 0.00000 0.00000 -3.14101 D101 -3.14102 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D102 -0.00012 -0.00000 -0.00000 -0.00000 -0.00000 -0.00012 D103 0.00042 0.00000 0.00000 -0.00000 0.00000 0.00042 D104 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D105 -3.14048 0.00000 0.00000 -0.00000 0.00000 -3.14048 D106 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000053 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.651860D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189126 5.348775 7.722801 2 9 0 -0.345431 7.423374 1.452406 3 9 0 2.948270 10.165692 4.809973 4 8 0 2.718537 5.927427 5.037919 5 1 0 1.770804 5.741466 4.992157 6 7 0 5.181580 6.079628 1.631563 7 7 0 4.919069 8.144131 2.521561 8 7 0 4.750291 7.192603 3.467526 9 7 0 1.878814 7.720682 8.749004 10 7 0 -0.095698 9.158462 15.950902 11 6 0 5.175233 7.425976 1.443128 12 6 0 4.906183 5.971963 2.918217 13 6 0 4.411839 7.545790 4.823397 14 6 0 2.910782 7.319998 5.133460 15 6 0 2.010852 8.103652 4.117716 16 6 0 1.194631 7.402370 3.224256 17 6 0 0.434507 8.112694 2.306098 18 6 0 0.409006 9.509904 2.294822 19 6 0 1.248555 10.186706 3.156515 20 6 0 2.045480 9.496292 4.026994 21 6 0 2.558667 7.840120 6.470723 22 6 0 2.200619 7.117795 7.595228 23 6 0 1.755482 5.497124 9.348257 24 6 0 1.636425 6.840597 9.730744 25 6 0 1.267196 7.315451 11.073830 26 6 0 1.078099 6.427462 12.141864 27 6 0 0.727437 6.897146 13.397887 28 6 0 0.560996 8.273576 13.604078 29 6 0 0.750002 9.170867 12.543211 30 6 0 1.100054 8.690661 11.291815 31 6 0 0.198897 8.761900 14.898398 32 1 0 5.370850 7.891879 0.486717 33 1 0 4.811327 5.058994 3.487820 34 1 0 1.176818 6.319831 3.183099 35 1 0 -0.311564 10.012476 1.650452 36 1 0 2.570865 8.917494 6.599151 37 1 0 1.598820 4.614576 9.953464 38 1 0 1.207632 5.359287 12.005241 39 1 0 0.583354 6.205099 14.220269 40 1 0 0.621170 10.235504 12.705346 41 1 0 1.247645 9.376695 10.465415 42 1 0 4.667945 8.593801 4.963855 43 1 0 4.993833 6.930078 5.513720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.074306 0.000000 3 F 5.680101 5.444449 0.000000 4 O 2.797089 4.947895 4.250603 0.000000 5 H 2.790272 4.453887 4.581854 0.966889 0.000000 6 N 6.825841 5.690834 5.637897 4.206305 4.800139 7 N 6.505345 5.420106 3.634225 4.011007 4.667785 8 N 5.297795 5.484555 3.726755 2.862661 3.647964 9 N 2.602946 7.633872 4.757916 4.206310 4.247688 10 N 9.350710 14.604085 11.593125 11.724023 11.629866 11 C 7.257127 5.520673 4.878632 4.604729 5.198396 12 C 5.554709 5.642220 4.999953 3.046459 3.766292 13 C 4.263082 5.831825 3.001017 2.352103 3.202987 14 C 3.333346 4.915666 2.864266 1.409021 1.952250 15 C 4.540679 3.621978 2.368539 2.466485 2.530256 16 C 5.044123 2.347698 3.636715 2.790541 2.493201 17 C 6.329187 1.346201 4.099170 4.177922 3.824046 18 C 7.067304 2.373278 3.633718 5.068793 4.830242 19 C 6.718721 3.616736 2.371370 4.882825 4.837611 20 C 5.557115 4.079454 1.369738 3.769850 3.886606 21 C 2.812660 5.813000 2.884123 2.395178 2.685374 22 C 1.773651 6.656577 4.195987 2.867934 2.975735 23 C 1.688834 8.394566 6.619237 4.437528 4.362974 24 C 2.561805 8.532190 6.082037 4.901781 4.866246 25 C 3.993390 9.756230 7.084192 6.361228 6.302205 26 C 4.682527 10.829718 8.439699 7.308016 7.215867 27 C 6.061401 12.005102 9.453452 8.648346 8.548713 28 C 6.767177 12.215056 9.306742 9.139938 9.057615 29 C 6.317896 11.280942 8.100927 8.409782 8.355910 30 C 5.009206 10.025439 6.899702 7.026106 6.988086 31 C 8.191436 13.523411 10.550166 10.564652 10.475090 32 H 8.303714 5.816178 5.452492 5.622035 6.154966 33 H 4.989486 6.027052 5.594411 2.745314 3.460286 34 H 4.751486 2.555454 4.536012 2.443612 1.989980 35 H 8.054625 2.596886 4.542308 6.110979 5.809025 36 H 3.760860 6.101325 2.213954 3.376352 3.648243 37 H 2.421439 9.161739 7.687093 5.209600 5.090582 38 H 4.393487 10.864382 8.826280 7.151866 7.046032 39 H 6.747509 12.859439 10.480114 9.431419 9.315741 40 H 7.152926 11.639203 8.231475 9.041455 9.000628 41 H 4.963109 9.358829 5.958075 6.596869 6.591292 42 H 4.928135 6.231702 2.334910 3.303820 4.065715 43 H 3.904733 6.726467 3.892144 2.531535 3.474585 6 7 8 9 10 6 N 0.000000 7 N 2.263444 0.000000 8 N 2.189859 1.352310 0.000000 9 N 8.016188 6.942875 6.034754 0.000000 10 N 15.568312 14.370942 13.534508 7.604818 0.000000 11 C 1.359486 1.320751 2.081640 8.020539 15.532538 12 C 1.320194 2.208125 1.347593 6.798607 14.318641 13 C 3.595822 2.431820 1.441415 4.675167 12.113628 14 C 4.354116 3.396238 2.485027 3.781224 11.376991 15 C 4.509007 3.317692 2.959271 4.648970 12.065425 16 C 4.492447 3.862051 3.570141 5.576044 12.911867 17 C 5.207979 4.489845 4.563055 6.614433 13.695088 18 C 5.914741 4.717776 5.058841 6.856976 13.669923 19 C 5.887465 4.248288 4.617741 6.144463 12.905838 20 C 5.219846 3.514567 3.596663 5.047568 12.119339 21 C 5.778968 4.610836 3.773816 2.380552 9.932647 22 C 6.747534 5.846832 4.852252 1.340981 8.902510 23 C 8.463145 7.976134 6.813702 2.306193 7.773493 24 C 8.873777 8.027906 7.003426 1.340566 6.860256 25 C 10.295924 9.336177 8.366774 2.437849 5.388878 26 C 11.288310 10.500011 9.450639 3.718207 4.831660 27 C 12.607699 11.722595 10.718335 4.859629 3.508417 28 C 13.019381 11.909313 11.021269 5.061035 2.592654 29 C 12.176152 10.902696 10.113550 4.215834 3.511086 30 C 10.807257 9.581281 8.762871 2.830763 4.832779 31 C 14.423266 13.260761 12.403335 6.459203 1.162675 32 H 2.151918 2.099601 3.123988 8.971567 16.450788 33 H 2.150458 3.234708 2.134578 6.585155 14.007603 34 H 4.301520 4.215466 3.689491 5.782256 13.141306 35 H 6.755907 5.622194 6.072546 7.774285 14.327554 36 H 6.288580 4.768532 4.187150 2.556004 9.727480 37 H 9.178049 8.872148 7.658028 3.343204 7.712817 38 H 11.132131 10.557950 9.423590 4.077959 5.630332 39 H 13.402795 12.626086 11.574109 5.823225 3.489778 40 H 12.676644 11.249678 10.566276 4.853724 3.493931 41 H 10.216820 8.837612 8.124606 2.467148 5.651794 42 H 4.205836 2.496011 2.051618 4.782147 11.988592 43 H 3.978649 3.229943 2.077292 4.560204 11.823866 11 12 13 14 15 11 C 0.000000 12 C 2.088643 0.000000 13 C 3.467470 2.520123 0.000000 14 C 4.330996 3.272022 1.549288 0.000000 15 C 4.198330 3.790229 2.563968 1.567075 0.000000 16 C 4.360983 3.989404 3.595588 2.568467 1.398672 17 C 4.867318 4.995328 4.741027 3.841130 2.401438 18 C 5.271153 5.755888 5.125827 4.371778 2.804710 19 C 5.096678 5.585614 4.445143 3.858669 2.417461 20 C 4.556086 4.672676 3.168338 2.590226 1.396021 21 C 5.682838 4.649854 2.496910 1.477425 2.430266 22 C 6.840441 5.523354 3.571515 2.570120 3.619533 23 C 8.826451 7.176197 5.632728 4.735198 5.849595 24 C 9.030527 7.606337 5.681749 4.794667 5.765552 25 C 10.394007 9.031125 7.000696 6.163553 7.040015 26 C 11.499847 9.996868 8.119386 7.298840 8.250248 27 C 12.766315 11.319954 9.355075 8.558419 9.445866 28 C 13.034504 11.762895 9.615561 8.842068 9.598021 29 C 12.076388 10.961174 8.697439 7.937196 8.585898 30 C 10.733273 9.591407 7.356567 6.563748 7.255469 31 C 14.408085 13.170688 10.987877 10.236572 10.951693 32 H 1.081690 3.132760 4.454916 5.288782 4.951625 33 H 3.148936 1.080258 2.850879 3.381175 4.184420 34 H 4.498709 3.754909 3.828696 2.794795 2.179711 35 H 6.069424 6.719959 6.201827 5.455666 3.889038 36 H 5.965898 5.261097 2.902423 2.194490 2.670856 37 H 9.649898 7.891506 6.543904 5.680932 6.811709 38 H 11.470453 9.829988 8.162513 7.346188 8.389860 39 H 13.631993 12.102792 10.235035 9.446164 10.378045 40 H 12.468780 11.503348 9.150347 8.430655 8.956751 41 H 10.031595 9.051922 6.722849 5.951954 6.518926 42 H 3.743885 3.333981 1.087955 2.176915 2.831314 43 H 4.104697 2.768086 1.092869 2.153076 3.496324 16 17 18 19 20 16 C 0.000000 17 C 1.387574 0.000000 18 C 2.433671 1.397488 0.000000 19 C 2.785681 2.384828 1.380369 0.000000 20 C 2.398508 2.733324 2.382992 1.367295 0.000000 21 C 3.548488 4.682996 4.984714 4.266947 2.996345 22 C 4.494262 5.664263 6.084930 5.479673 4.291109 23 C 6.438004 7.627463 8.225956 7.783754 6.662829 24 C 6.545621 7.628120 7.995292 7.386973 6.304983 25 C 7.850390 8.843195 9.089725 8.421896 7.417526 26 C 8.971496 9.999825 10.339892 9.741533 8.729528 27 C 10.196876 11.162040 11.410783 10.769330 9.813584 28 C 10.435573 11.299833 11.377648 10.643513 9.768278 29 C 9.495693 10.296492 10.259664 9.454657 8.620332 30 C 8.170321 9.028849 9.060607 8.273047 7.370245 31 C 11.795143 12.611225 12.627502 11.874497 11.051544 32 H 5.017425 5.265585 5.523327 5.421012 5.115250 33 H 4.317565 5.466086 6.372933 6.252722 5.256446 34 H 1.083467 2.129439 3.399285 3.867631 3.399505 35 H 3.399726 2.143750 1.089501 2.175443 3.386747 36 H 3.947092 4.862308 4.853024 3.900147 2.688314 37 H 7.295026 8.489680 9.167044 8.796012 7.691145 38 H 9.015544 10.111990 10.590452 10.079960 9.026030 39 H 11.077879 12.066836 12.376123 11.777195 10.810764 40 H 9.911940 10.615344 10.437937 9.569544 8.825468 41 H 7.505674 8.296586 8.214600 7.353648 6.488768 42 H 4.063204 5.021666 5.108967 4.182828 2.927374 43 H 4.460790 5.698673 6.167450 5.494465 4.181936 21 22 23 24 25 21 C 0.000000 22 C 1.383641 0.000000 23 C 3.796701 2.428545 0.000000 24 C 3.532324 2.226114 1.401924 0.000000 25 C 4.809549 3.607079 2.553887 1.471630 0.000000 26 C 6.029056 4.733762 3.021360 2.509165 1.401777 27 C 7.226908 5.990810 4.406409 3.778544 2.422305 28 C 7.420466 6.334861 5.219913 4.267633 2.796225 29 C 6.474354 5.549948 4.971429 3.758440 2.422630 30 C 5.108219 4.165322 3.795483 2.479390 1.402376 31 C 8.800221 7.748953 6.624635 5.697591 4.226204 32 H 6.612064 7.821797 9.865730 10.025127 11.369222 33 H 4.659061 5.284435 6.623811 7.226909 8.671794 34 H 3.876759 4.599109 6.246669 6.584383 7.953808 35 H 6.016009 7.073231 9.160638 8.896437 9.928065 36 H 1.085070 2.090016 4.463335 3.872151 4.928371 37 H 4.843028 3.491353 1.081531 2.237451 2.942774 38 H 6.213752 4.850421 2.716377 2.747995 2.167406 39 H 8.162757 6.880387 5.060792 4.654960 3.405965 40 H 6.954299 6.190967 5.916836 4.626488 3.406743 41 H 4.476315 3.774753 4.069031 2.668836 2.149251 42 H 2.699582 3.897488 6.106949 5.914986 7.108520 43 H 2.770211 3.488547 5.219575 5.391057 6.704563 26 27 28 29 30 26 C 0.000000 27 C 1.386059 0.000000 28 C 2.411142 1.401706 0.000000 29 C 2.791952 2.429154 1.402245 0.000000 30 C 2.417672 2.791251 2.410622 1.385324 0.000000 31 C 3.717672 2.451163 1.429980 2.453136 3.718144 32 H 12.506585 13.756783 13.976607 12.974864 11.645940 33 H 9.523768 10.875035 11.434051 10.742530 9.373628 34 H 8.959955 10.240954 10.620412 9.793992 8.448551 35 H 11.173773 12.197828 12.110916 10.976676 9.833399 36 H 6.257018 7.328222 7.315955 6.221863 4.922990 37 H 2.889082 4.222970 5.271844 5.309149 4.319076 38 H 1.084639 2.129567 3.386369 3.876464 3.408607 39 H 2.148019 1.084435 2.158423 3.411169 3.875673 40 H 3.876529 3.411091 2.158819 1.084591 2.148007 41 H 3.396646 3.875329 3.396993 2.146451 1.084142 42 H 8.312871 9.462512 9.571991 8.551603 7.265143 43 H 7.714784 8.964559 9.322496 8.511462 7.186624 31 32 33 34 35 31 C 0.000000 32 H 15.336316 0.000000 33 H 12.852522 4.164724 0.000000 34 H 12.007009 5.227975 3.859044 0.000000 35 H 13.316628 6.175844 7.359138 4.266135 0.000000 36 H 8.632956 6.801004 5.439492 4.512276 5.830695 37 H 6.603972 10.704590 7.233413 6.994557 10.085975 38 H 4.578830 12.506910 9.253283 8.874333 11.453461 39 H 2.672994 14.641578 11.592013 11.053709 13.164242 40 H 2.675687 13.317167 11.371739 10.310889 11.096414 41 H 4.596650 10.898619 8.945904 7.898200 8.974347 42 H 10.894760 4.586016 3.833288 4.531004 6.147096 43 H 10.696690 5.132052 2.763789 4.513735 7.250741 36 37 38 39 40 36 H 0.000000 37 H 5.541785 0.000000 38 H 6.614003 2.217523 0.000000 39 H 8.329989 4.665464 2.451830 0.000000 40 H 6.544010 6.334309 4.961005 4.305877 0.000000 41 H 4.112149 4.802415 4.302584 4.959761 2.479378 42 H 2.678939 7.081663 8.486280 10.395719 8.888321 43 H 3.316437 6.049711 7.677406 9.786824 9.042428 41 42 43 41 H 0.000000 42 H 6.525222 0.000000 43 H 6.673765 1.782281 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149780 0.0583448 0.0552109 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4233030764 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-76523.chk" B after Tr= -0.000012 0.000007 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 363. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2808 1244. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 363. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2157 392. Error on total polarization charges = 0.00859 SCF Done: E(RAPF) = -1753.54146661 A.U. after 4 cycles NFock= 4 Conv=0.79D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000407 0.000000018 0.000000084 2 9 -0.000001169 -0.000000421 0.000000554 3 9 -0.000000701 0.000000044 -0.000000224 4 8 -0.000000232 0.000000011 -0.000000070 5 1 -0.000000231 -0.000000102 0.000000137 6 7 -0.000000990 0.000000166 -0.000000624 7 7 -0.000001016 0.000000150 -0.000000608 8 7 -0.000000710 0.000000177 -0.000000547 9 7 0.000000380 0.000000003 0.000000068 10 7 0.000001812 0.000000017 0.000000423 11 6 -0.000001173 0.000000154 -0.000000655 12 6 -0.000000702 0.000000183 -0.000000544 13 6 -0.000000449 0.000000169 -0.000000495 14 6 -0.000000349 0.000000035 -0.000000166 15 6 -0.000000654 -0.000000146 0.000000032 16 6 -0.000000786 -0.000000202 0.000000212 17 6 -0.000001056 -0.000000310 0.000000364 18 6 -0.000001219 -0.000000355 0.000000316 19 6 -0.000001111 -0.000000122 0.000000100 20 6 -0.000000835 -0.000000135 -0.000000027 21 6 -0.000000125 0.000000022 -0.000000090 22 6 0.000000196 0.000000029 0.000000030 23 6 0.000000753 0.000000037 0.000000136 24 6 0.000000699 0.000000037 0.000000110 25 6 0.000000938 0.000000023 0.000000203 26 6 0.000001264 0.000000044 0.000000246 27 6 0.000001491 -0.000000027 0.000000317 28 6 0.000001398 0.000000006 0.000000291 29 6 0.000001076 0.000000055 0.000000210 30 6 0.000000849 -0.000000004 0.000000182 31 6 0.000001583 0.000000073 0.000000519 32 1 -0.000001432 0.000000150 -0.000000709 33 1 -0.000000480 0.000000174 -0.000000501 34 1 -0.000000679 -0.000000208 0.000000253 35 1 -0.000001397 -0.000000410 0.000000473 36 1 -0.000000208 0.000000037 -0.000000128 37 1 0.000000978 0.000000041 0.000000200 38 1 0.000001333 0.000000054 0.000000276 39 1 0.000001726 0.000000046 0.000000395 40 1 0.000000990 0.000000019 0.000000272 41 1 0.000000594 0.000000007 0.000000158 42 1 -0.000000528 0.000000206 -0.000000574 43 1 -0.000000236 0.000000257 -0.000000598 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001812 RMS 0.000000603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000112 RMS 0.000000016 Search for a local minimum. Step number 60 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 60 DE= -1.59D-11 DEPred=-1.65D-12 R= 9.64D+00 Trust test= 9.64D+00 RLast= 2.70D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00054 0.00319 0.00475 0.00589 0.00869 Eigenvalues --- 0.01194 0.01508 0.01533 0.01701 0.01786 Eigenvalues --- 0.01820 0.01871 0.01912 0.02025 0.02064 Eigenvalues --- 0.02066 0.02098 0.02127 0.02132 0.02169 Eigenvalues --- 0.02171 0.02176 0.02201 0.02208 0.02232 Eigenvalues --- 0.02303 0.02374 0.02411 0.02473 0.02514 Eigenvalues --- 0.02538 0.03916 0.04709 0.04796 0.05490 Eigenvalues --- 0.05849 0.06243 0.06563 0.07239 0.07392 Eigenvalues --- 0.07750 0.08354 0.09423 0.12174 0.12712 Eigenvalues --- 0.15184 0.15726 0.15852 0.15911 0.15955 Eigenvalues --- 0.15990 0.16004 0.16006 0.16031 0.16090 Eigenvalues --- 0.16245 0.16607 0.18816 0.20708 0.22038 Eigenvalues --- 0.22669 0.22965 0.23165 0.23549 0.23751 Eigenvalues --- 0.23904 0.24288 0.24453 0.24769 0.24946 Eigenvalues --- 0.25054 0.25184 0.25429 0.25814 0.26134 Eigenvalues --- 0.27314 0.28544 0.31855 0.33239 0.34264 Eigenvalues --- 0.34401 0.34709 0.34963 0.35206 0.35320 Eigenvalues --- 0.35355 0.35376 0.35446 0.35553 0.35751 Eigenvalues --- 0.35830 0.35945 0.36396 0.36719 0.39730 Eigenvalues --- 0.40292 0.40645 0.41266 0.41730 0.42397 Eigenvalues --- 0.42970 0.43624 0.44558 0.45479 0.45613 Eigenvalues --- 0.46306 0.46482 0.46718 0.46895 0.48762 Eigenvalues --- 0.49189 0.50468 0.51452 0.51787 0.52163 Eigenvalues --- 0.53377 0.54235 0.54361 0.55632 0.56794 Eigenvalues --- 0.59866 0.66176 1.26370 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-3.66305390D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.38881432D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004652 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35171 0.00000 0.00000 -0.00000 -0.00000 3.35171 R2 3.19143 -0.00000 0.00000 0.00000 0.00000 3.19143 R3 2.54395 -0.00000 0.00000 -0.00000 -0.00000 2.54395 R4 2.58843 0.00000 0.00000 0.00000 0.00000 2.58843 R5 1.82715 0.00000 0.00000 0.00000 0.00000 1.82716 R6 2.66266 -0.00000 0.00000 -0.00000 -0.00000 2.66266 R7 2.56906 -0.00000 0.00000 -0.00000 -0.00000 2.56906 R8 2.49480 0.00000 0.00000 -0.00000 -0.00000 2.49480 R9 2.55550 -0.00000 0.00000 -0.00000 -0.00000 2.55550 R10 2.49586 0.00000 0.00000 0.00000 0.00000 2.49586 R11 2.54658 -0.00000 0.00000 0.00000 0.00000 2.54658 R12 2.72388 -0.00000 0.00000 -0.00000 -0.00000 2.72388 R13 2.53409 -0.00000 0.00000 -0.00000 -0.00000 2.53409 R14 2.53330 -0.00000 0.00000 -0.00000 -0.00000 2.53330 R15 2.19714 -0.00000 0.00000 -0.00000 -0.00000 2.19714 R16 2.04410 0.00000 0.00000 -0.00000 -0.00000 2.04410 R17 2.04139 0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92773 -0.00000 0.00000 -0.00000 -0.00000 2.92773 R19 2.05594 0.00000 0.00000 -0.00000 -0.00000 2.05594 R20 2.06522 -0.00000 0.00000 -0.00000 -0.00000 2.06522 R21 2.96134 -0.00000 0.00000 0.00000 0.00000 2.96134 R22 2.79193 0.00000 0.00000 0.00000 0.00000 2.79193 R23 2.64311 -0.00000 0.00000 0.00000 0.00000 2.64311 R24 2.63810 0.00000 0.00000 -0.00000 -0.00000 2.63810 R25 2.62214 -0.00000 0.00000 -0.00000 -0.00000 2.62214 R26 2.04746 -0.00000 0.00000 0.00000 0.00000 2.04746 R27 2.64087 -0.00000 0.00000 0.00000 0.00000 2.64087 R28 2.60852 0.00000 0.00000 0.00000 0.00000 2.60852 R29 2.05886 -0.00000 0.00000 -0.00000 -0.00000 2.05886 R30 2.58381 0.00000 0.00000 0.00000 0.00000 2.58381 R31 2.61470 -0.00000 0.00000 0.00000 0.00000 2.61470 R32 2.05049 0.00000 0.00000 -0.00000 -0.00000 2.05049 R33 2.64925 -0.00000 0.00000 0.00000 0.00000 2.64925 R34 2.04380 -0.00000 0.00000 -0.00000 -0.00000 2.04380 R35 2.78098 -0.00000 0.00000 0.00000 0.00000 2.78098 R36 2.64897 -0.00000 0.00000 0.00000 0.00000 2.64897 R37 2.65011 -0.00000 0.00000 0.00000 0.00000 2.65011 R38 2.61927 0.00000 0.00000 -0.00000 -0.00000 2.61927 R39 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R40 2.64884 0.00000 0.00000 0.00000 0.00000 2.64884 R41 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R42 2.64986 0.00000 0.00000 0.00000 0.00000 2.64986 R43 2.70227 0.00000 0.00000 0.00000 0.00000 2.70227 R44 2.61788 0.00000 0.00000 -0.00000 -0.00000 2.61788 R45 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R46 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 A1 1.55408 -0.00000 0.00000 0.00000 0.00000 1.55408 A2 1.90395 0.00000 0.00000 0.00000 0.00000 1.90395 A3 1.78736 -0.00000 0.00000 0.00000 0.00000 1.78736 A4 1.78522 0.00000 0.00000 -0.00000 -0.00000 1.78522 A5 1.91534 -0.00000 0.00000 0.00000 0.00000 1.91534 A6 2.11169 -0.00000 0.00000 -0.00000 -0.00000 2.11169 A7 2.25562 0.00000 0.00000 0.00000 0.00000 2.25562 A8 1.95879 -0.00000 0.00000 0.00000 0.00000 1.95879 A9 2.01111 -0.00000 0.00000 0.00000 0.00000 2.01111 A10 2.15108 0.00000 0.00000 0.00000 0.00000 2.15109 A11 2.12097 0.00000 0.00000 -0.00000 -0.00000 2.12097 A12 1.92573 0.00000 0.00000 -0.00000 -0.00000 1.92573 A13 2.21571 -0.00000 0.00000 -0.00000 -0.00000 2.21571 A14 2.14175 -0.00000 0.00000 0.00000 0.00000 2.14175 A15 1.96064 0.00000 0.00000 -0.00000 -0.00000 1.96064 A16 1.87779 -0.00000 0.00000 0.00000 0.00000 1.87779 A17 1.90825 0.00000 0.00000 0.00000 0.00000 1.90825 A18 1.92050 -0.00000 0.00000 -0.00000 -0.00000 1.92050 A19 1.88329 0.00000 0.00000 0.00000 0.00000 1.88329 A20 1.91325 -0.00000 0.00000 0.00000 0.00000 1.91325 A21 1.83657 0.00000 0.00000 0.00000 0.00000 1.83657 A22 1.95189 -0.00000 0.00000 0.00000 0.00000 1.95189 A23 1.95713 0.00000 0.00000 0.00000 0.00000 1.95713 A24 1.93242 0.00000 0.00000 -0.00000 -0.00000 1.93242 A25 1.93987 -0.00000 0.00000 0.00000 0.00000 1.93987 A26 1.84811 -0.00000 0.00000 -0.00000 -0.00000 1.84811 A27 2.09260 -0.00000 0.00000 -0.00000 -0.00000 2.09260 A28 2.12556 0.00000 0.00000 0.00000 0.00000 2.12556 A29 2.06365 -0.00000 0.00000 0.00000 0.00000 2.06365 A30 2.07796 0.00000 0.00000 -0.00000 -0.00000 2.07796 A31 2.13509 -0.00000 0.00000 0.00000 0.00000 2.13509 A32 2.06842 -0.00000 0.00000 -0.00000 -0.00000 2.06842 A33 2.06561 -0.00000 0.00000 -0.00000 -0.00000 2.06561 A34 2.09008 -0.00000 0.00000 -0.00000 -0.00000 2.09008 A35 2.12604 0.00000 0.00000 0.00000 0.00000 2.12604 A36 2.06471 0.00000 0.00000 0.00000 0.00000 2.06471 A37 2.06921 -0.00000 0.00000 0.00000 0.00000 2.06921 A38 2.14753 -0.00000 0.00000 -0.00000 -0.00000 2.14753 A39 2.09941 -0.00000 0.00000 -0.00000 -0.00000 2.09941 A40 2.05638 0.00000 0.00000 0.00000 0.00000 2.05638 A41 2.09590 -0.00000 0.00000 -0.00000 -0.00000 2.09590 A42 2.13015 0.00000 0.00000 -0.00000 -0.00000 2.13015 A43 2.23128 0.00000 0.00000 0.00000 0.00000 2.23128 A44 2.04205 -0.00000 0.00000 0.00000 0.00000 2.04205 A45 2.00983 -0.00000 0.00000 -0.00000 -0.00000 2.00983 A46 1.96597 0.00000 0.00000 -0.00000 -0.00000 1.96597 A47 2.19053 0.00000 0.00000 0.00000 0.00000 2.19053 A48 2.12545 -0.00000 0.00000 -0.00000 -0.00000 2.12545 A49 1.94827 0.00000 0.00000 0.00000 0.00000 1.94827 A50 2.09913 -0.00000 0.00000 -0.00000 -0.00000 2.09913 A51 2.23575 -0.00000 0.00000 0.00000 0.00000 2.23575 A52 1.99761 0.00000 0.00000 -0.00000 -0.00000 1.99761 A53 2.09658 -0.00000 0.00000 -0.00000 -0.00000 2.09658 A54 2.18894 -0.00000 0.00000 0.00000 0.00000 2.18894 A55 2.12328 -0.00000 0.00000 0.00000 0.00000 2.12328 A56 2.08081 -0.00000 0.00000 -0.00000 -0.00000 2.08081 A57 2.07910 0.00000 0.00000 -0.00000 -0.00000 2.07910 A58 2.10587 0.00000 0.00000 0.00000 0.00000 2.10587 A59 2.10805 -0.00000 0.00000 0.00000 0.00000 2.10805 A60 2.06926 -0.00000 0.00000 -0.00000 -0.00000 2.06926 A61 2.08989 -0.00000 0.00000 0.00000 0.00000 2.08989 A62 2.09968 0.00000 0.00000 -0.00000 -0.00000 2.09968 A63 2.09362 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00247 D9 3.13680 0.00000 0.00000 0.00000 0.00000 3.13680 D10 -0.00473 0.00000 0.00000 -0.00000 -0.00000 -0.00473 D11 3.13787 0.00000 0.00000 0.00000 0.00000 3.13787 D12 -0.00371 0.00000 0.00000 0.00000 0.00000 -0.00371 D13 -3.11325 0.00000 0.00000 0.00000 0.00000 -3.11325 D14 0.00075 -0.00000 0.00000 -0.00000 -0.00000 0.00075 D15 -3.13372 -0.00000 0.00000 -0.00000 -0.00000 -3.13372 D16 0.00561 -0.00000 0.00000 -0.00000 -0.00000 0.00561 D17 -3.13694 -0.00000 0.00000 -0.00000 -0.00000 -3.13694 D18 3.11173 -0.00000 0.00000 -0.00000 -0.00000 3.11173 D19 -0.03082 -0.00000 0.00000 -0.00000 -0.00000 -0.03082 D20 1.78401 -0.00000 0.00000 0.00000 0.00000 1.78401 D21 -0.33228 -0.00000 0.00000 0.00000 0.00000 -0.33228 D22 -2.40893 -0.00000 0.00000 0.00000 0.00000 -2.40893 D23 -1.31864 -0.00000 0.00000 0.00000 0.00000 -1.31864 D24 2.84826 -0.00000 0.00000 0.00000 0.00000 2.84826 D25 0.77161 0.00000 0.00000 0.00000 0.00000 0.77161 D26 0.01023 -0.00000 0.00000 -0.00000 -0.00000 0.01022 D27 -3.08082 -0.00000 0.00000 -0.00000 -0.00000 -3.08082 D28 -0.01016 0.00000 0.00000 0.00000 0.00000 -0.01016 D29 3.14140 0.00000 0.00000 -0.00000 -0.00000 3.14140 D30 1.13872 0.00000 0.00000 0.00000 0.00000 1.13873 D31 -0.97318 0.00000 0.00000 0.00000 0.00000 -0.97318 D32 -3.02214 0.00000 0.00000 0.00000 0.00000 -3.02213 D33 -3.05283 -0.00000 0.00000 0.00000 0.00000 -3.05283 D34 1.11845 0.00000 0.00000 0.00000 0.00000 1.11845 D35 -0.93050 0.00000 0.00000 0.00000 0.00000 -0.93050 D36 -0.96598 -0.00000 0.00000 0.00000 0.00000 -0.96598 D37 -3.07789 0.00000 0.00000 0.00000 0.00000 -3.07789 D38 1.15634 0.00000 0.00000 0.00000 0.00000 1.15635 D39 -0.04641 -0.00000 0.00000 0.00000 0.00000 -0.04641 D40 -3.13060 -0.00000 0.00000 0.00000 0.00000 -3.13060 D41 1.99573 0.00000 0.00000 0.00000 0.00000 1.99573 D42 -1.08846 -0.00000 0.00000 0.00000 0.00000 -1.08846 D43 -2.18300 0.00000 0.00000 0.00000 0.00000 -2.18300 D44 1.01599 -0.00000 0.00000 0.00000 0.00000 1.01599 D45 0.10692 -0.00000 0.00000 -0.00001 -0.00001 0.10692 D46 -3.02585 -0.00000 0.00000 -0.00000 -0.00000 -3.02585 D47 -1.94341 -0.00000 0.00000 -0.00001 -0.00001 -1.94342 D48 1.20700 -0.00000 0.00000 -0.00000 -0.00000 1.20700 D49 2.24017 -0.00000 0.00000 -0.00001 -0.00001 2.24017 D50 -0.89260 -0.00000 0.00000 -0.00000 -0.00000 -0.89261 D51 -3.10891 -0.00000 0.00000 -0.00000 -0.00000 -3.10891 D52 -0.03118 -0.00000 0.00000 -0.00000 -0.00000 -0.03118 D53 -0.02270 -0.00000 0.00000 0.00000 0.00000 -0.02270 D54 3.05504 0.00000 0.00000 -0.00000 -0.00000 3.05504 D55 0.05869 0.00000 0.00000 0.00000 0.00000 0.05869 D56 -3.12455 0.00000 0.00000 -0.00000 -0.00000 -3.12455 D57 -3.02642 -0.00000 0.00000 -0.00000 -0.00000 -3.02642 D58 0.07352 0.00000 0.00000 -0.00000 -0.00000 0.07352 D59 3.14095 0.00000 0.00000 0.00000 0.00000 3.14095 D60 -0.05873 -0.00000 0.00000 0.00000 0.00000 -0.05873 D61 0.06076 -0.00000 0.00000 0.00000 0.00000 0.06076 D62 -3.13892 -0.00000 0.00000 0.00000 0.00000 -3.13892 D63 -3.11008 -0.00000 0.00000 -0.00000 -0.00000 -3.11008 D64 0.09293 0.00000 0.00000 -0.00000 -0.00000 0.09293 D65 0.09039 0.00000 0.00000 -0.00000 -0.00000 0.09039 D66 -2.98977 0.00000 0.00000 -0.00000 -0.00000 -2.98977 D67 -0.03950 -0.00000 0.00000 -0.00000 -0.00000 -0.03950 D68 3.03772 -0.00000 0.00000 -0.00000 -0.00000 3.03772 D69 3.05696 0.00000 0.00000 0.00000 0.00000 3.05696 D70 -0.04207 -0.00000 0.00000 0.00000 0.00000 -0.04207 D71 0.07943 -0.00000 0.00000 0.00000 0.00000 0.07944 D72 -3.11948 -0.00000 0.00000 0.00001 0.00001 -3.11947 D73 -3.07084 -0.00000 0.00000 0.00000 0.00000 -3.07084 D74 0.01343 -0.00000 0.00000 0.00000 0.00000 0.01344 D75 0.00548 0.00000 0.00000 -0.00000 -0.00000 0.00547 D76 3.13649 0.00000 0.00000 0.00000 0.00000 3.13649 D77 -3.12772 -0.00000 0.00000 -0.00001 -0.00001 -3.12773 D78 0.00329 -0.00000 0.00000 -0.00001 -0.00001 0.00329 D79 -3.07991 -0.00000 0.00000 -0.00007 -0.00007 -3.07998 D80 0.06169 -0.00000 0.00000 -0.00007 -0.00007 0.06162 D81 0.07282 -0.00000 0.00000 -0.00008 -0.00008 0.07275 D82 -3.06876 -0.00000 0.00000 -0.00007 -0.00007 -3.06884 D83 -3.13895 0.00000 0.00000 -0.00000 -0.00000 -3.13895 D84 0.00805 -0.00000 0.00000 -0.00001 -0.00001 0.00804 D85 0.00263 0.00000 0.00000 -0.00000 -0.00000 0.00263 D86 -3.13355 -0.00000 0.00000 -0.00001 -0.00001 -3.13356 D87 3.13923 0.00000 0.00000 0.00000 0.00000 3.13923 D88 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D89 -0.00236 0.00000 0.00000 0.00000 0.00000 -0.00235 D90 3.14038 -0.00000 0.00000 0.00000 0.00000 3.14038 D91 -0.00097 -0.00000 0.00000 0.00000 0.00000 -0.00097 D92 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D93 3.13533 0.00000 0.00000 0.00001 0.00001 3.13534 D94 -0.00445 0.00000 0.00000 0.00000 0.00000 -0.00444 D95 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D96 3.14129 0.00000 0.00000 -0.00000 -0.00000 3.14129 D97 3.13878 0.00000 0.00000 0.00000 0.00000 3.13879 D98 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00210 D99 0.00127 0.00000 0.00000 -0.00000 -0.00000 0.00127 D100 -3.14101 0.00000 0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D102 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D103 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D104 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14086 D105 -3.14048 -0.00000 0.00000 -0.00000 -0.00000 -3.14048 D106 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000286 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-6.420973D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189152 5.348774 7.722807 2 9 0 -0.345441 7.423337 1.452424 3 9 0 2.948252 10.165692 4.809969 4 8 0 2.718560 5.927425 5.037924 5 1 0 1.770829 5.741455 4.992163 6 7 0 5.181582 6.079651 1.631553 7 7 0 4.919060 8.144151 2.521553 8 7 0 4.750294 7.192622 3.467519 9 7 0 1.878822 7.720680 8.749005 10 7 0 -0.095711 9.158471 15.950895 11 6 0 5.175224 7.425999 1.443119 12 6 0 4.906193 5.971983 2.918208 13 6 0 4.411845 7.545804 4.823392 14 6 0 2.910792 7.319998 5.133462 15 6 0 2.010850 8.103642 4.117721 16 6 0 1.194630 7.402351 3.224267 17 6 0 0.434496 8.112666 2.306111 18 6 0 0.408982 9.509876 2.294832 19 6 0 1.248528 10.186687 3.156519 20 6 0 2.045465 9.496282 4.026995 21 6 0 2.558676 7.840119 6.470725 22 6 0 2.200633 7.117793 7.595231 23 6 0 1.755501 5.497122 9.348261 24 6 0 1.636433 6.840595 9.730745 25 6 0 1.267198 7.315450 11.073829 26 6 0 1.078017 6.427457 12.141845 27 6 0 0.727351 6.897143 13.397866 28 6 0 0.560991 8.273581 13.604074 29 6 0 0.750079 9.170876 12.543225 30 6 0 1.100133 8.690668 11.291831 31 6 0 0.198888 8.761907 14.898392 32 1 0 5.370833 7.891904 0.486707 33 1 0 4.811348 5.059013 3.487811 34 1 0 1.176827 6.319812 3.183110 35 1 0 -0.311597 10.012440 1.650465 36 1 0 2.570868 8.917493 6.599152 37 1 0 1.598848 4.614574 9.953470 38 1 0 1.207481 5.359276 12.005208 39 1 0 0.583202 6.205093 14.220233 40 1 0 0.621308 10.235518 12.705373 41 1 0 1.247788 9.376705 10.465445 42 1 0 4.667942 8.593818 4.963849 43 1 0 4.993849 6.930098 5.513711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.074297 0.000000 3 F 5.680102 5.444449 0.000000 4 O 2.797090 4.947895 4.250603 0.000000 5 H 2.790270 4.453883 4.581854 0.966889 0.000000 6 N 6.825847 5.690832 5.637892 4.206306 4.800137 7 N 6.505350 5.420109 3.634221 4.011009 4.667785 8 N 5.297802 5.484556 3.726752 2.862662 3.647964 9 N 2.602946 7.633862 4.757916 4.206310 4.247688 10 N 9.350712 14.604065 11.593120 11.724023 11.629865 11 C 7.257133 5.520674 4.878627 4.604730 5.198395 12 C 5.554716 5.642217 4.999949 3.046460 3.766290 13 C 4.263088 5.831826 3.001016 2.352103 3.202987 14 C 3.333346 4.915666 2.864267 1.409021 1.952250 15 C 4.540676 3.621978 2.368540 2.466485 2.530255 16 C 5.044117 2.347698 3.636715 2.790541 2.493198 17 C 6.329180 1.346201 4.099170 4.177922 3.824043 18 C 7.067298 2.373278 3.633718 5.068793 4.830240 19 C 6.718717 3.616736 2.371370 4.882826 4.837610 20 C 5.557112 4.079454 1.369738 3.769850 3.886605 21 C 2.812660 5.812998 2.884124 2.395178 2.685375 22 C 1.773651 6.656570 4.195987 2.867934 2.975735 23 C 1.688834 8.394552 6.619237 4.437528 4.362972 24 C 2.561805 8.532175 6.082037 4.901781 4.866244 25 C 3.993391 9.756212 7.084191 6.361228 6.302204 26 C 4.682528 10.829668 8.439702 7.308017 7.215853 27 C 6.061402 12.005055 9.453453 8.648347 8.548701 28 C 6.767178 12.215036 9.306738 9.139939 9.057614 29 C 6.317897 11.280954 8.100918 8.409782 8.355920 30 C 5.009207 10.025455 6.899694 7.026107 6.988098 31 C 8.191438 13.523392 10.550161 10.564652 10.475090 32 H 8.303719 5.816180 5.452486 5.622037 6.154965 33 H 4.989495 6.027048 5.594408 2.745314 3.460283 34 H 4.751480 2.555454 4.536013 2.443612 1.989976 35 H 8.054617 2.596886 4.542308 6.110979 5.809023 36 H 3.760860 6.101325 2.213955 3.376352 3.648245 37 H 2.421438 9.161724 7.687093 5.209600 5.090580 38 H 4.393489 10.864307 8.826289 7.151868 7.046008 39 H 6.747511 12.859372 10.480118 9.431419 9.315723 40 H 7.152927 11.639236 8.231461 9.041455 9.000645 41 H 4.963110 9.358876 5.958060 6.596870 6.591315 42 H 4.928140 6.231704 2.334909 3.303819 4.065715 43 H 3.904743 6.726467 3.892144 2.531534 3.474586 6 7 8 9 10 6 N 0.000000 7 N 2.263444 0.000000 8 N 2.189859 1.352310 0.000000 9 N 8.016191 6.942876 6.034757 0.000000 10 N 15.568317 14.370942 13.534511 7.604817 0.000000 11 C 1.359486 1.320751 2.081640 8.020541 15.532539 12 C 1.320194 2.208125 1.347593 6.798611 14.318648 13 C 3.595822 2.431820 1.441415 4.675171 12.113632 14 C 4.354115 3.396239 2.485027 3.781224 11.376990 15 C 4.509004 3.317692 2.959270 4.648966 12.065417 16 C 4.492445 3.862053 3.570141 5.576036 12.911855 17 C 5.207976 4.489847 4.563055 6.614425 13.695071 18 C 5.914736 4.717776 5.058839 6.856967 13.669904 19 C 5.887460 4.248286 4.617739 6.144457 12.905822 20 C 5.219842 3.514565 3.596661 5.047564 12.119329 21 C 5.778968 4.610836 3.773816 2.380551 9.932645 22 C 6.747536 5.846833 4.852255 1.340981 8.902510 23 C 8.463153 7.976140 6.813709 2.306193 7.773496 24 C 8.873783 8.027911 7.003432 1.340566 6.860257 25 C 10.295930 9.336181 8.366780 2.437848 5.388879 26 C 11.288332 10.500031 9.450663 3.718209 4.831660 27 C 12.607719 11.722612 10.718356 4.859630 3.508417 28 C 13.019387 11.909315 11.021274 5.061035 2.592654 29 C 12.176144 10.902682 10.113538 4.215832 3.511086 30 C 10.807248 9.581266 8.762858 2.830760 4.832779 31 C 14.423271 13.260761 12.403339 6.459203 1.162675 32 H 2.151918 2.099601 3.123988 8.971567 16.450787 33 H 2.150458 3.234708 2.134578 6.585161 14.007613 34 H 4.301520 4.215469 3.689492 5.782249 13.141296 35 H 6.755901 5.622194 6.072545 7.774275 14.327532 36 H 6.288578 4.768530 4.187148 2.556004 9.727477 37 H 9.178057 8.872153 7.658035 3.343205 7.712823 38 H 11.132167 10.557986 9.423631 4.077964 5.630331 39 H 13.402824 12.626112 11.574140 5.823227 3.489779 40 H 12.676625 11.249652 10.566253 4.853720 3.493932 41 H 10.216797 8.837581 8.124576 2.467142 5.651794 42 H 4.205836 2.496010 2.051618 4.782151 11.988594 43 H 3.978650 3.229942 2.077292 4.560212 11.823877 11 12 13 14 15 11 C 0.000000 12 C 2.088643 0.000000 13 C 3.467469 2.520123 0.000000 14 C 4.330996 3.272021 1.549288 0.000000 15 C 4.198328 3.790226 2.563969 1.567075 0.000000 16 C 4.360984 3.989401 3.595588 2.568467 1.398672 17 C 4.867317 4.995324 4.741028 3.841130 2.401438 18 C 5.271150 5.755883 5.125828 4.371778 2.804710 19 C 5.096673 5.585610 4.445143 3.858669 2.417461 20 C 4.556082 4.672672 3.168338 2.590226 1.396021 21 C 5.682837 4.649854 2.496911 1.477425 2.430265 22 C 6.840443 5.523357 3.571518 2.570120 3.619530 23 C 8.826457 7.176206 5.632736 4.735199 5.849590 24 C 9.030531 7.606345 5.681756 4.794667 5.765546 25 C 10.394011 9.031132 7.000703 6.163553 7.040008 26 C 11.499866 9.996893 8.119413 7.298844 8.250233 27 C 12.766332 11.319976 9.355098 8.558422 9.445851 28 C 13.034507 11.762902 9.615566 8.842067 9.598014 29 C 12.076376 10.961166 8.697426 7.937192 8.585899 30 C 10.733261 9.591398 7.356552 6.563744 7.255472 31 C 14.408086 13.170695 10.987882 10.236571 10.951685 32 H 1.081690 3.132760 4.454916 5.288781 4.951624 33 H 3.148936 1.080258 2.850879 3.381174 4.184417 34 H 4.498711 3.754907 3.828697 2.794795 2.179711 35 H 6.069421 6.719955 6.201827 5.455667 3.889038 36 H 5.965895 5.261095 2.902422 2.194490 2.670857 37 H 9.649904 7.891514 6.543911 5.680932 6.811704 38 H 11.470486 9.830028 8.162557 7.346196 8.389840 39 H 13.632018 12.102824 10.235069 9.446168 10.378026 40 H 12.468757 11.503329 9.150320 8.430648 8.956757 41 H 10.031569 9.051898 6.722813 5.951947 6.518938 42 H 3.743885 3.333981 1.087955 2.176915 2.831315 43 H 4.104697 2.768087 1.092869 2.153076 3.496324 16 17 18 19 20 16 C 0.000000 17 C 1.387574 0.000000 18 C 2.433671 1.397488 0.000000 19 C 2.785682 2.384828 1.380369 0.000000 20 C 2.398508 2.733324 2.382992 1.367295 0.000000 21 C 3.548487 4.682995 4.984713 4.266946 2.996344 22 C 4.494257 5.664257 6.084925 5.479669 4.291106 23 C 6.437995 7.627451 8.225945 7.783746 6.662824 24 C 6.545611 7.628107 7.995281 7.386965 6.304978 25 C 7.850379 8.843180 9.089711 8.421885 7.417519 26 C 8.971467 9.999786 10.339854 9.741507 8.729514 27 C 10.196848 11.162002 11.410745 10.769304 9.813570 28 C 10.435561 11.299817 11.377631 10.643499 9.768269 29 C 9.495699 10.296500 10.259670 9.454659 8.620329 30 C 8.170330 9.028861 9.060618 8.273052 7.370245 31 C 11.795131 12.611208 12.627483 11.874482 11.051535 32 H 5.017426 5.265585 5.523324 5.421007 5.115246 33 H 4.317561 5.466082 6.372928 6.252718 5.256442 34 H 1.083467 2.129439 3.399285 3.867631 3.399505 35 H 3.399726 2.143750 1.089501 2.175443 3.386747 36 H 3.947093 4.862308 4.853024 3.900148 2.688315 37 H 7.295017 8.489668 9.167034 8.796005 7.691140 38 H 9.015501 10.111932 10.590397 10.079925 9.026013 39 H 11.077840 12.066783 12.376071 11.777161 10.810746 40 H 9.911958 10.615369 10.437960 9.569556 8.825470 41 H 7.505702 8.296624 8.214637 7.353670 6.488776 42 H 4.063205 5.021667 5.108968 4.182829 2.927375 43 H 4.460790 5.698673 6.167451 5.494465 4.181937 21 22 23 24 25 21 C 0.000000 22 C 1.383641 0.000000 23 C 3.796701 2.428545 0.000000 24 C 3.532324 2.226114 1.401924 0.000000 25 C 4.809549 3.607079 2.553888 1.471631 0.000000 26 C 6.029060 4.733765 3.021360 2.509165 1.401777 27 C 7.226910 5.990811 4.406410 3.778545 2.422305 28 C 7.420465 6.334861 5.219916 4.267634 2.796226 29 C 6.474349 5.549946 4.971432 3.758440 2.422630 30 C 5.108214 4.165320 3.795485 2.479390 1.402376 31 C 8.800220 7.748952 6.624638 5.697592 4.226205 32 H 6.612063 7.821798 9.865736 10.025130 11.369225 33 H 4.659062 5.284440 6.623822 7.226918 8.671804 34 H 3.876758 4.599104 6.246660 6.584374 7.953798 35 H 6.016008 7.073225 9.160625 8.896423 9.928048 36 H 1.085070 2.090016 4.463335 3.872150 4.928370 37 H 4.843028 3.491352 1.081531 2.237452 2.942776 38 H 6.213760 4.850426 2.716376 2.747997 2.167407 39 H 8.162762 6.880389 5.060792 4.654960 3.405965 40 H 6.954291 6.190964 5.916840 4.626488 3.406744 41 H 4.476306 3.774749 4.069034 2.668836 2.149251 42 H 2.699581 3.897491 6.106956 5.914993 7.108526 43 H 2.770213 3.488554 5.219588 5.391069 6.704576 26 27 28 29 30 26 C 0.000000 27 C 1.386059 0.000000 28 C 2.411142 1.401706 0.000000 29 C 2.791952 2.429154 1.402245 0.000000 30 C 2.417672 2.791250 2.410622 1.385324 0.000000 31 C 3.717672 2.451163 1.429980 2.453137 3.718145 32 H 12.506602 13.756798 13.976608 12.974851 11.645927 33 H 9.523796 10.875060 11.434061 10.742525 9.373621 34 H 8.959926 10.240926 10.620402 9.794000 8.448562 35 H 11.173727 12.197783 12.110896 10.976684 9.833413 36 H 6.257022 7.328224 7.315952 6.221855 4.922982 37 H 2.889082 4.222972 5.271849 5.309155 4.319082 38 H 1.084639 2.129567 3.386369 3.876464 3.408607 39 H 2.148019 1.084435 2.158423 3.411169 3.875672 40 H 3.876529 3.411091 2.158819 1.084591 2.148007 41 H 3.396646 3.875329 3.396993 2.146450 1.084142 42 H 8.312900 9.462537 9.571995 8.551584 7.265122 43 H 7.714826 8.964596 9.322507 8.511447 7.186605 31 32 33 34 35 31 C 0.000000 32 H 15.336316 0.000000 33 H 12.852532 4.164723 0.000000 34 H 12.006999 5.227977 3.859041 0.000000 35 H 13.316606 6.175841 7.359133 4.266135 0.000000 36 H 8.632953 6.801001 5.439491 4.512277 5.830696 37 H 6.603978 10.704595 7.233424 6.994548 10.085963 38 H 4.578829 12.506941 9.253327 8.874288 11.453394 39 H 2.672994 14.641601 11.592049 11.053670 13.164179 40 H 2.675687 13.317143 11.371723 10.310909 11.096444 41 H 4.596650 10.898594 8.945882 7.898230 8.974392 42 H 10.894762 4.586015 3.833288 4.531006 6.147097 43 H 10.696701 5.132052 2.763791 4.513735 7.250742 36 37 38 39 40 36 H 0.000000 37 H 5.541785 0.000000 38 H 6.614013 2.217517 0.000000 39 H 8.329994 4.665464 2.451829 0.000000 40 H 6.543998 6.334317 4.961005 4.305877 0.000000 41 H 4.112133 4.802422 4.302584 4.959761 2.479378 42 H 2.678937 7.081669 8.486330 10.395756 8.888286 43 H 3.316437 6.049722 7.677473 9.786877 9.042395 41 42 43 41 H 0.000000 42 H 6.525176 0.000000 43 H 6.673719 1.782281 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149778 0.0583448 0.0552110 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4234968909 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-76523.chk" B after Tr= 0.000066 -0.000038 0.000021 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3288. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2171 444. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3288. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2596 1226. Error on total polarization charges = 0.00859 SCF Done: E(RAPF) = -1753.54146661 A.U. after 5 cycles NFock= 5 Conv=0.68D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000397 0.000000015 0.000000084 2 9 -0.000001158 -0.000000423 0.000000531 3 9 -0.000000760 -0.000000038 -0.000000271 4 8 -0.000000245 -0.000000061 -0.000000104 5 1 -0.000000186 -0.000000067 0.000000156 6 7 -0.000000997 0.000000129 -0.000000610 7 7 -0.000001030 0.000000148 -0.000000699 8 7 -0.000000683 0.000000101 -0.000000549 9 7 0.000000421 0.000000010 -0.000000012 10 7 0.000001800 0.000000037 0.000000474 11 6 -0.000001152 0.000000268 -0.000000644 12 6 -0.000000700 0.000000169 -0.000000544 13 6 -0.000000531 0.000000139 -0.000000424 14 6 -0.000000357 0.000000158 -0.000000141 15 6 -0.000000598 -0.000000135 0.000000134 16 6 -0.000000805 -0.000000149 0.000000163 17 6 -0.000001090 -0.000000345 0.000000328 18 6 -0.000001169 -0.000000291 0.000000353 19 6 -0.000001041 -0.000000273 0.000000197 20 6 -0.000000838 -0.000000008 -0.000000088 21 6 -0.000000131 -0.000000064 -0.000000193 22 6 0.000000198 0.000000120 0.000000060 23 6 0.000000753 0.000000063 0.000000105 24 6 0.000000638 -0.000000008 0.000000264 25 6 0.000000941 0.000000058 0.000000204 26 6 0.000001289 0.000000037 0.000000183 27 6 0.000001485 0.000000110 0.000000404 28 6 0.000001400 -0.000000002 0.000000289 29 6 0.000001027 0.000000034 0.000000305 30 6 0.000000847 -0.000000077 0.000000168 31 6 0.000001619 0.000000013 0.000000370 32 1 -0.000001425 0.000000143 -0.000000720 33 1 -0.000000491 0.000000193 -0.000000476 34 1 -0.000000695 -0.000000218 0.000000284 35 1 -0.000001430 -0.000000428 0.000000465 36 1 -0.000000206 0.000000056 -0.000000135 37 1 0.000000983 0.000000006 0.000000214 38 1 0.000001360 0.000000048 0.000000274 39 1 0.000001748 0.000000053 0.000000388 40 1 0.000000971 -0.000000010 0.000000259 41 1 0.000000571 0.000000016 0.000000129 42 1 -0.000000495 0.000000217 -0.000000586 43 1 -0.000000234 0.000000259 -0.000000588 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001800 RMS 0.000000604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000113 RMS 0.000000030 Search for a local minimum. Step number 61 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 61 DE= 2.96D-11 DEPred=-6.42D-12 R=-4.60D+00 Trust test=-4.60D+00 RLast= 1.49D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00062 0.00308 0.00475 0.00570 0.00855 Eigenvalues --- 0.01199 0.01508 0.01532 0.01698 0.01786 Eigenvalues --- 0.01820 0.01880 0.01905 0.02026 0.02064 Eigenvalues --- 0.02065 0.02080 0.02127 0.02132 0.02169 Eigenvalues --- 0.02171 0.02179 0.02201 0.02208 0.02256 Eigenvalues --- 0.02301 0.02372 0.02407 0.02473 0.02513 Eigenvalues --- 0.02541 0.03923 0.04705 0.04791 0.05487 Eigenvalues --- 0.05819 0.06283 0.06557 0.07162 0.07386 Eigenvalues --- 0.07747 0.08353 0.09407 0.12067 0.12677 Eigenvalues --- 0.15150 0.15724 0.15816 0.15913 0.15954 Eigenvalues --- 0.15990 0.16004 0.16006 0.16031 0.16087 Eigenvalues --- 0.16241 0.16607 0.18751 0.20743 0.22037 Eigenvalues --- 0.22665 0.22950 0.23138 0.23539 0.23747 Eigenvalues --- 0.23893 0.24268 0.24452 0.24739 0.24954 Eigenvalues --- 0.25054 0.25181 0.25423 0.25816 0.26117 Eigenvalues --- 0.27279 0.28547 0.31828 0.33245 0.34225 Eigenvalues --- 0.34393 0.34711 0.34964 0.35206 0.35321 Eigenvalues --- 0.35356 0.35379 0.35446 0.35553 0.35748 Eigenvalues --- 0.35828 0.35948 0.36380 0.36723 0.39728 Eigenvalues --- 0.40237 0.40907 0.41316 0.41781 0.42400 Eigenvalues --- 0.42906 0.43618 0.44553 0.45472 0.45567 Eigenvalues --- 0.46343 0.46473 0.46697 0.46877 0.48753 Eigenvalues --- 0.49218 0.50468 0.51495 0.51826 0.52175 Eigenvalues --- 0.53322 0.54206 0.54429 0.55629 0.56774 Eigenvalues --- 0.59844 0.66118 1.26391 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-1.64046625D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.32293 0.67707 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003128 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35171 0.00000 0.00000 0.00000 0.00000 3.35171 R2 3.19143 -0.00000 -0.00000 -0.00000 -0.00000 3.19143 R3 2.54395 0.00000 0.00000 -0.00000 -0.00000 2.54395 R4 2.58843 -0.00000 -0.00000 0.00000 0.00000 2.58843 R5 1.82716 -0.00000 -0.00000 -0.00000 -0.00000 1.82715 R6 2.66266 0.00000 0.00000 0.00000 0.00000 2.66266 R7 2.56906 0.00000 0.00000 0.00000 0.00000 2.56906 R8 2.49480 0.00000 0.00000 0.00000 0.00000 2.49480 R9 2.55550 0.00000 0.00000 0.00000 0.00000 2.55550 R10 2.49586 -0.00000 -0.00000 -0.00000 -0.00000 2.49586 R11 2.54658 -0.00000 -0.00000 -0.00000 -0.00000 2.54658 R12 2.72388 0.00000 0.00000 0.00000 0.00000 2.72388 R13 2.53409 -0.00000 0.00000 -0.00000 -0.00000 2.53409 R14 2.53330 0.00000 0.00000 0.00000 0.00000 2.53330 R15 2.19714 0.00000 0.00000 -0.00000 0.00000 2.19714 R16 2.04410 0.00000 0.00000 0.00000 0.00000 2.04410 R17 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92773 -0.00000 0.00000 -0.00000 -0.00000 2.92773 R19 2.05594 0.00000 0.00000 0.00000 0.00000 2.05594 R20 2.06522 0.00000 0.00000 -0.00000 0.00000 2.06522 R21 2.96134 -0.00000 -0.00000 -0.00000 -0.00000 2.96134 R22 2.79193 -0.00000 -0.00000 -0.00000 -0.00000 2.79193 R23 2.64311 0.00000 -0.00000 0.00000 0.00000 2.64311 R24 2.63810 -0.00000 0.00000 0.00000 0.00000 2.63810 R25 2.62214 0.00000 0.00000 -0.00000 -0.00000 2.62214 R26 2.04746 0.00000 -0.00000 0.00000 -0.00000 2.04746 R27 2.64087 0.00000 -0.00000 0.00000 0.00000 2.64087 R28 2.60852 0.00000 -0.00000 0.00000 0.00000 2.60852 R29 2.05886 0.00000 0.00000 0.00000 0.00000 2.05886 R30 2.58381 -0.00000 -0.00000 0.00000 -0.00000 2.58381 R31 2.61470 0.00000 -0.00000 0.00000 -0.00000 2.61470 R32 2.05049 0.00000 0.00000 0.00000 0.00000 2.05049 R33 2.64925 -0.00000 -0.00000 -0.00000 -0.00000 2.64925 R34 2.04380 0.00000 0.00000 -0.00000 0.00000 2.04380 R35 2.78098 -0.00000 -0.00000 -0.00000 -0.00000 2.78098 R36 2.64897 -0.00000 -0.00000 -0.00000 -0.00000 2.64897 R37 2.65011 -0.00000 -0.00000 -0.00000 -0.00000 2.65011 R38 2.61927 0.00000 0.00000 0.00000 0.00000 2.61927 R39 2.04967 0.00000 0.00000 -0.00000 0.00000 2.04967 R40 2.64884 -0.00000 -0.00000 0.00000 -0.00000 2.64884 R41 2.04929 -0.00000 -0.00000 0.00000 -0.00000 2.04929 R42 2.64986 -0.00000 -0.00000 0.00000 0.00000 2.64986 R43 2.70227 0.00000 -0.00000 0.00000 0.00000 2.70227 R44 2.61788 0.00000 0.00000 0.00000 0.00000 2.61788 R45 2.04958 -0.00000 -0.00000 0.00000 -0.00000 2.04958 R46 2.04873 0.00000 0.00000 -0.00000 0.00000 2.04873 A1 1.55408 0.00000 -0.00000 -0.00000 -0.00000 1.55408 A2 1.90395 -0.00000 -0.00000 -0.00000 -0.00000 1.90395 A3 1.78736 0.00000 -0.00000 -0.00000 -0.00000 1.78736 A4 1.78522 0.00000 0.00000 0.00000 0.00000 1.78522 A5 1.91534 -0.00000 -0.00000 -0.00000 -0.00000 1.91534 A6 2.11169 0.00000 0.00000 0.00000 0.00000 2.11169 A7 2.25562 -0.00000 -0.00000 -0.00000 -0.00000 2.25562 A8 1.95879 0.00000 -0.00000 0.00000 -0.00000 1.95879 A9 2.01111 -0.00000 -0.00000 -0.00000 -0.00000 2.01111 A10 2.15109 0.00000 -0.00000 -0.00000 -0.00000 2.15108 A11 2.12097 0.00000 0.00000 0.00000 0.00000 2.12097 A12 1.92573 -0.00000 0.00000 0.00000 0.00000 1.92573 A13 2.21571 0.00000 0.00000 0.00000 0.00000 2.21571 A14 2.14175 -0.00000 -0.00000 -0.00000 -0.00000 2.14175 A15 1.96064 0.00000 0.00000 -0.00000 0.00000 1.96064 A16 1.87779 -0.00000 -0.00000 -0.00000 -0.00000 1.87779 A17 1.90825 -0.00000 -0.00000 -0.00000 -0.00000 1.90825 A18 1.92050 0.00000 0.00000 0.00000 0.00000 1.92050 A19 1.88329 -0.00000 -0.00000 -0.00000 -0.00000 1.88329 A20 1.91325 -0.00000 -0.00000 -0.00000 -0.00000 1.91325 A21 1.83657 -0.00000 -0.00000 -0.00000 -0.00000 1.83657 A22 1.95189 0.00000 -0.00000 0.00000 -0.00000 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0.00000 0.07352 D59 3.14095 -0.00000 -0.00000 -0.00000 -0.00000 3.14095 D60 -0.05873 -0.00000 -0.00000 -0.00000 -0.00000 -0.05873 D61 0.06076 -0.00000 -0.00000 -0.00000 -0.00000 0.06076 D62 -3.13892 -0.00000 -0.00000 -0.00000 -0.00000 -3.13892 D63 -3.11008 0.00000 0.00000 0.00000 0.00000 -3.11008 D64 0.09293 0.00000 0.00000 0.00000 0.00000 0.09294 D65 0.09039 0.00000 0.00000 0.00000 0.00000 0.09039 D66 -2.98977 0.00000 0.00000 0.00000 0.00000 -2.98977 D67 -0.03950 0.00000 0.00000 -0.00000 -0.00000 -0.03950 D68 3.03772 -0.00000 0.00000 -0.00000 -0.00000 3.03772 D69 3.05696 -0.00000 -0.00000 -0.00000 -0.00000 3.05696 D70 -0.04207 -0.00000 -0.00000 -0.00000 -0.00000 -0.04207 D71 0.07944 0.00000 -0.00000 0.00000 -0.00000 0.07943 D72 -3.11947 0.00000 -0.00000 0.00000 -0.00000 -3.11948 D73 -3.07084 0.00000 -0.00000 0.00000 0.00000 -3.07084 D74 0.01344 0.00000 -0.00000 0.00000 -0.00000 0.01344 D75 0.00547 -0.00000 0.00000 -0.00000 0.00000 0.00547 D76 3.13649 -0.00000 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000191 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.512387D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189135 5.348775 7.722803 2 9 0 -0.345436 7.423363 1.452415 3 9 0 2.948266 10.165692 4.809972 4 8 0 2.718546 5.927426 5.037920 5 1 0 1.770813 5.741463 4.992159 6 7 0 5.181581 6.079635 1.631559 7 7 0 4.919066 8.144137 2.521557 8 7 0 4.750293 7.192609 3.467523 9 7 0 1.878817 7.720681 8.749004 10 7 0 -0.095704 9.158465 15.950899 11 6 0 5.175230 7.425983 1.443124 12 6 0 4.906187 5.971969 2.918213 13 6 0 4.411842 7.545794 4.823395 14 6 0 2.910787 7.319998 5.133461 15 6 0 2.010852 8.103649 4.117718 16 6 0 1.194630 7.402364 3.224261 17 6 0 0.434502 8.112685 2.306104 18 6 0 0.408997 9.509895 2.294828 19 6 0 1.248546 10.186700 3.156518 20 6 0 2.045476 9.496289 4.026995 21 6 0 2.558671 7.840119 6.470724 22 6 0 2.200625 7.117794 7.595229 23 6 0 1.755488 5.497123 9.348258 24 6 0 1.636428 6.840596 9.730744 25 6 0 1.267196 7.315451 11.073829 26 6 0 1.078072 6.427460 12.141857 27 6 0 0.727408 6.897145 13.397879 28 6 0 0.560993 8.273578 13.604076 29 6 0 0.750026 9.170870 12.543215 30 6 0 1.100079 8.690664 11.291820 31 6 0 0.198893 8.761903 14.898395 32 1 0 5.370843 7.891886 0.486712 33 1 0 4.811336 5.059000 3.487817 34 1 0 1.176820 6.319825 3.183104 35 1 0 -0.311577 10.012465 1.650461 36 1 0 2.570868 8.917493 6.599152 37 1 0 1.598829 4.614575 9.953466 38 1 0 1.207583 5.359284 12.005230 39 1 0 0.583304 6.205097 14.220257 40 1 0 0.621214 10.235508 12.705354 41 1 0 1.247691 9.376698 10.465424 42 1 0 4.667945 8.593806 4.963852 43 1 0 4.993840 6.930085 5.513716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.074301 0.000000 3 F 5.680102 5.444449 0.000000 4 O 2.797089 4.947895 4.250603 0.000000 5 H 2.790271 4.453885 4.581854 0.966889 0.000000 6 N 6.825843 5.690836 5.637895 4.206305 4.800138 7 N 6.505346 5.420107 3.634223 4.011007 4.667785 8 N 5.297798 5.484557 3.726753 2.862661 3.647964 9 N 2.602946 7.633866 4.757916 4.206310 4.247688 10 N 9.350711 14.604075 11.593124 11.724023 11.629865 11 C 7.257129 5.520675 4.878630 4.604729 5.198395 12 C 5.554712 5.642221 4.999951 3.046459 3.766292 13 C 4.263085 5.831826 3.001016 2.352103 3.202987 14 C 3.333346 4.915666 2.864266 1.409021 1.952250 15 C 4.540678 3.621978 2.368539 2.466485 2.530255 16 C 5.044120 2.347698 3.636715 2.790541 2.493200 17 C 6.329184 1.346201 4.099170 4.177922 3.824045 18 C 7.067301 2.373278 3.633718 5.068793 4.830241 19 C 6.718719 3.616736 2.371370 4.882825 4.837611 20 C 5.557113 4.079454 1.369738 3.769850 3.886605 21 C 2.812660 5.812999 2.884123 2.395178 2.685374 22 C 1.773651 6.656573 4.195987 2.867934 2.975735 23 C 1.688834 8.394559 6.619237 4.437528 4.362973 24 C 2.561805 8.532183 6.082038 4.901781 4.866245 25 C 3.993390 9.756221 7.084192 6.361228 6.302204 26 C 4.682527 10.829699 8.439700 7.308016 7.215862 27 C 6.061401 12.005083 9.453453 8.648347 8.548709 28 C 6.767177 12.215046 9.306741 9.139938 9.057614 29 C 6.317896 11.280942 8.100924 8.409782 8.355912 30 C 5.009206 10.025441 6.899700 7.026107 6.988089 31 C 8.191437 13.523401 10.550164 10.564652 10.475090 32 H 8.303715 5.816180 5.452490 5.622035 6.154965 33 H 4.989490 6.027053 5.594410 2.745315 3.460286 34 H 4.751483 2.555454 4.536012 2.443612 1.989978 35 H 8.054621 2.596886 4.542308 6.110979 5.809024 36 H 3.760860 6.101324 2.213954 3.376352 3.648244 37 H 2.421439 9.161732 7.687093 5.209600 5.090581 38 H 4.393488 10.864355 8.826283 7.151867 7.046023 39 H 6.747510 12.859414 10.480115 9.431419 9.315735 40 H 7.152926 11.639210 8.231470 9.041455 9.000633 41 H 4.963109 9.358841 5.958070 6.596869 6.591299 42 H 4.928137 6.231703 2.334909 3.303820 4.065715 43 H 3.904737 6.726467 3.892144 2.531534 3.474585 6 7 8 9 10 6 N 0.000000 7 N 2.263444 0.000000 8 N 2.189859 1.352310 0.000000 9 N 8.016189 6.942875 6.034755 0.000000 10 N 15.568314 14.370943 13.534510 7.604818 0.000000 11 C 1.359486 1.320751 2.081640 8.020540 15.532539 12 C 1.320194 2.208125 1.347593 6.798609 14.318644 13 C 3.595822 2.431820 1.441415 4.675169 12.113630 14 C 4.354115 3.396238 2.485027 3.781224 11.376991 15 C 4.509007 3.317692 2.959271 4.648968 12.065421 16 C 4.492448 3.862052 3.570142 5.576040 12.911861 17 C 5.207980 4.489846 4.563056 6.614429 13.695079 18 C 5.914742 4.717777 5.058842 6.856971 13.669913 19 C 5.887465 4.248288 4.617741 6.144460 12.905830 20 C 5.219845 3.514566 3.596663 5.047566 12.119334 21 C 5.778968 4.610836 3.773816 2.380552 9.932646 22 C 6.747535 5.846832 4.852253 1.340981 8.902510 23 C 8.463148 7.976137 6.813705 2.306193 7.773494 24 C 8.873780 8.027908 7.003428 1.340566 6.860257 25 C 10.295927 9.336179 8.366776 2.437849 5.388878 26 C 11.288318 10.500018 9.450647 3.718208 4.831660 27 C 12.607706 11.722601 10.718343 4.859630 3.508417 28 C 13.019384 11.909314 11.021271 5.061035 2.592654 29 C 12.176150 10.902692 10.113547 4.215833 3.511086 30 C 10.807255 9.581276 8.762868 2.830762 4.832779 31 C 14.423269 13.260761 12.403337 6.459203 1.162675 32 H 2.151918 2.099601 3.123988 8.971567 16.450788 33 H 2.150458 3.234708 2.134578 6.585157 14.007607 34 H 4.301522 4.215467 3.689492 5.782252 13.141301 35 H 6.755908 5.622196 6.072547 7.774279 14.327542 36 H 6.288580 4.768531 4.187149 2.556004 9.727479 37 H 9.178052 8.872150 7.658031 3.343205 7.712819 38 H 11.132143 10.557962 9.423604 4.077961 5.630332 39 H 13.402805 12.626095 11.574120 5.823226 3.489779 40 H 12.676638 11.249670 10.566269 4.853723 3.493932 41 H 10.216813 8.837602 8.124597 2.467146 5.651794 42 H 4.205836 2.496011 2.051618 4.782149 11.988594 43 H 3.978649 3.229943 2.077292 4.560208 11.823871 11 12 13 14 15 11 C 0.000000 12 C 2.088643 0.000000 13 C 3.467470 2.520123 0.000000 14 C 4.330996 3.272022 1.549288 0.000000 15 C 4.198330 3.790229 2.563969 1.567075 0.000000 16 C 4.360984 3.989405 3.595588 2.568467 1.398672 17 C 4.867319 4.995329 4.741028 3.841130 2.401438 18 C 5.271154 5.755888 5.125828 4.371778 2.804710 19 C 5.096678 5.585614 4.445144 3.858669 2.417461 20 C 4.556085 4.672675 3.168338 2.590226 1.396021 21 C 5.682838 4.649854 2.496910 1.477425 2.430265 22 C 6.840442 5.523356 3.571517 2.570120 3.619531 23 C 8.826453 7.176201 5.632731 4.735198 5.849593 24 C 9.030528 7.606340 5.681752 4.794667 5.765549 25 C 10.394009 9.031128 7.000699 6.163553 7.040011 26 C 11.499854 9.996877 8.119396 7.298841 8.250242 27 C 12.766321 11.319962 9.355083 8.558420 9.445860 28 C 13.034506 11.762898 9.615563 8.842067 9.598017 29 C 12.076385 10.961172 8.697435 7.937195 8.585897 30 C 10.733270 9.591405 7.356563 6.563747 7.255469 31 C 14.408086 13.170691 10.987880 10.236572 10.951689 32 H 1.081690 3.132760 4.454916 5.288781 4.951625 33 H 3.148936 1.080258 2.850879 3.381175 4.184420 34 H 4.498711 3.754910 3.828697 2.794795 2.179711 35 H 6.069426 6.719960 6.201827 5.455666 3.889038 36 H 5.965897 5.261096 2.902422 2.194490 2.670856 37 H 9.649900 7.891509 6.543907 5.680932 6.811707 38 H 11.470464 9.830001 8.162528 7.346190 8.389852 39 H 13.632001 12.102803 10.235047 9.446165 10.378038 40 H 12.468773 11.503342 9.150339 8.430653 8.956752 41 H 10.031587 9.051915 6.722838 5.951952 6.518929 42 H 3.743885 3.333981 1.087955 2.176915 2.831315 43 H 4.104697 2.768086 1.092869 2.153076 3.496324 16 17 18 19 20 16 C 0.000000 17 C 1.387574 0.000000 18 C 2.433671 1.397488 0.000000 19 C 2.785682 2.384828 1.380369 0.000000 20 C 2.398508 2.733324 2.382992 1.367295 0.000000 21 C 3.548487 4.682995 4.984713 4.266946 2.996344 22 C 4.494259 5.664259 6.084927 5.479670 4.291107 23 C 6.438000 7.627457 8.225951 7.783750 6.662827 24 C 6.545616 7.628113 7.995286 7.386969 6.304980 25 C 7.850384 8.843187 9.089717 8.421890 7.417523 26 C 8.971485 9.999810 10.339877 9.741522 8.729523 27 C 10.196865 11.162025 11.410767 10.769319 9.813579 28 C 10.435567 11.299825 11.377639 10.643506 9.768274 29 C 9.495692 10.296491 10.259662 9.454655 8.620330 30 C 8.170322 9.028850 9.060607 8.273047 7.370243 31 C 11.795136 12.611217 12.627492 11.874489 11.051540 32 H 5.017426 5.265587 5.523328 5.421012 5.115249 33 H 4.317566 5.466087 6.372933 6.252722 5.256446 34 H 1.083467 2.129439 3.399285 3.867631 3.399505 35 H 3.399725 2.143750 1.089501 2.175443 3.386747 36 H 3.947092 4.862307 4.853023 3.900147 2.688314 37 H 7.295021 8.489674 9.167039 8.796008 7.691143 38 H 9.015529 10.111969 10.590431 10.079947 9.026024 39 H 11.077864 12.066816 12.376103 11.777182 10.810757 40 H 9.911944 10.615349 10.437941 9.569545 8.825468 41 H 7.505681 8.296596 8.214608 7.353652 6.488769 42 H 4.063205 5.021667 5.108968 4.182829 2.927375 43 H 4.460790 5.698673 6.167451 5.494465 4.181936 21 22 23 24 25 21 C 0.000000 22 C 1.383641 0.000000 23 C 3.796701 2.428545 0.000000 24 C 3.532324 2.226114 1.401924 0.000000 25 C 4.809549 3.607079 2.553887 1.471630 0.000000 26 C 6.029057 4.733763 3.021360 2.509165 1.401777 27 C 7.226909 5.990810 4.406409 3.778544 2.422305 28 C 7.420466 6.334861 5.219914 4.267633 2.796225 29 C 6.474352 5.549948 4.971430 3.758440 2.422630 30 C 5.108217 4.165322 3.795483 2.479390 1.402376 31 C 8.800221 7.748953 6.624636 5.697591 4.226204 32 H 6.612063 7.821797 9.865732 10.025128 11.369223 33 H 4.659061 5.284437 6.623815 7.226912 8.671798 34 H 3.876758 4.599106 6.246665 6.584378 7.953803 35 H 6.016008 7.073227 9.160631 8.896429 9.928055 36 H 1.085070 2.090016 4.463335 3.872151 4.928371 37 H 4.843028 3.491353 1.081531 2.237451 2.942775 38 H 6.213754 4.850423 2.716376 2.747996 2.167406 39 H 8.162759 6.880388 5.060792 4.654960 3.405965 40 H 6.954297 6.190966 5.916837 4.626488 3.406744 41 H 4.476312 3.774752 4.069032 2.668836 2.149251 42 H 2.699582 3.897490 6.106952 5.914989 7.108523 43 H 2.770212 3.488550 5.219580 5.391062 6.704568 26 27 28 29 30 26 C 0.000000 27 C 1.386059 0.000000 28 C 2.411142 1.401706 0.000000 29 C 2.791952 2.429154 1.402245 0.000000 30 C 2.417672 2.791251 2.410622 1.385324 0.000000 31 C 3.717672 2.451163 1.429980 2.453136 3.718145 32 H 12.506591 13.756789 13.976608 12.974860 11.645936 33 H 9.523778 10.875044 11.434055 10.742529 9.373626 34 H 8.959944 10.240942 10.620407 9.793992 8.448552 35 H 11.173754 12.197809 12.110905 10.976674 9.833399 36 H 6.257019 7.328223 7.315954 6.221860 4.922987 37 H 2.889082 4.222971 5.271845 5.309151 4.319078 38 H 1.084639 2.129567 3.386369 3.876464 3.408607 39 H 2.148019 1.084435 2.158423 3.411169 3.875673 40 H 3.876529 3.411091 2.158819 1.084591 2.148007 41 H 3.396646 3.875329 3.396993 2.146451 1.084142 42 H 8.312881 9.462521 9.571993 8.551598 7.265137 43 H 7.714799 8.964572 9.322501 8.511458 7.186619 31 32 33 34 35 31 C 0.000000 32 H 15.336317 0.000000 33 H 12.852526 4.164724 0.000000 34 H 12.007004 5.227976 3.859046 0.000000 35 H 13.316616 6.175845 7.359139 4.266135 0.000000 36 H 8.632955 6.801003 5.439491 4.512276 5.830694 37 H 6.603974 10.704592 7.233417 6.994553 10.085968 38 H 4.578829 12.506921 9.253298 8.874316 11.453436 39 H 2.672994 14.641586 11.592025 11.053694 13.164218 40 H 2.675687 13.317160 11.371734 10.310893 11.096419 41 H 4.596650 10.898611 8.945897 7.898207 8.974358 42 H 10.894762 4.586016 3.833287 4.531005 6.147097 43 H 10.696695 5.132052 2.763789 4.513736 7.250742 36 37 38 39 40 36 H 0.000000 37 H 5.541785 0.000000 38 H 6.614007 2.217521 0.000000 39 H 8.329991 4.665464 2.451830 0.000000 40 H 6.544006 6.334312 4.961005 4.305877 0.000000 41 H 4.112144 4.802417 4.302584 4.959761 2.479378 42 H 2.678938 7.081666 8.486297 10.395732 8.888311 43 H 3.316437 6.049716 7.677429 9.786842 9.042419 41 42 43 41 H 0.000000 42 H 6.525208 0.000000 43 H 6.673751 1.782281 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149778 0.0583449 0.0552110 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4233765087 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-76523.chk" B after Tr= -0.000045 0.000026 -0.000015 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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1349. Iteration 1 A*A^-1 deviation from orthogonality is 1.74D-15 for 2625 2493. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1500. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1774 1236. Error on total polarization charges = 0.00859 SCF Done: E(RAPF) = -1753.54146661 A.U. after 3 cycles NFock= 3 Conv=0.96D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000408 0.000000053 0.000000084 2 9 -0.000001168 -0.000000426 0.000000550 3 9 -0.000000639 0.000000105 -0.000000164 4 8 -0.000000262 0.000000016 -0.000000066 5 1 -0.000000206 -0.000000106 0.000000133 6 7 -0.000000983 0.000000153 -0.000000663 7 7 -0.000001021 0.000000091 -0.000000556 8 7 -0.000000711 0.000000211 -0.000000573 9 7 0.000000418 -0.000000006 -0.000000062 10 7 0.000001801 0.000000032 0.000000462 11 6 -0.000001174 0.000000168 -0.000000657 12 6 -0.000000709 0.000000224 -0.000000494 13 6 -0.000000427 0.000000164 -0.000000517 14 6 -0.000000382 0.000000085 -0.000000090 15 6 -0.000000665 -0.000000254 0.000000014 16 6 -0.000000764 -0.000000149 0.000000222 17 6 -0.000001032 -0.000000302 0.000000403 18 6 -0.000001279 -0.000000502 0.000000263 19 6 -0.000001144 0.000000143 0.000000055 20 6 -0.000000840 -0.000000322 -0.000000018 21 6 -0.000000145 -0.000000015 -0.000000045 22 6 0.000000200 0.000000090 0.000000014 23 6 0.000000770 -0.000000046 0.000000089 24 6 0.000000710 0.000000091 0.000000071 25 6 0.000000925 0.000000039 0.000000225 26 6 0.000001221 -0.000000004 0.000000404 27 6 0.000001437 0.000000278 0.000000385 28 6 0.000001356 0.000000051 0.000000446 29 6 0.000001041 -0.000000123 0.000000458 30 6 0.000000830 0.000000125 0.000000246 31 6 0.000001718 -0.000000109 0.000000033 32 1 -0.000001430 0.000000149 -0.000000717 33 1 -0.000000479 0.000000164 -0.000000505 34 1 -0.000000677 -0.000000191 0.000000254 35 1 -0.000001388 -0.000000397 0.000000476 36 1 -0.000000204 -0.000000009 -0.000000133 37 1 0.000000972 0.000000016 0.000000228 38 1 0.000001328 0.000000028 0.000000247 39 1 0.000001728 0.000000056 0.000000319 40 1 0.000001020 -0.000000030 0.000000229 41 1 0.000000615 0.000000000 0.000000135 42 1 -0.000000528 0.000000188 -0.000000576 43 1 -0.000000240 0.000000267 -0.000000610 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001801 RMS 0.000000607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000381 RMS 0.000000053 Search for a local minimum. Step number 62 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 62 DE= 3.64D-12 DEPred=-1.51D-11 R=-2.41D-01 Trust test=-2.41D-01 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00040 0.00331 0.00476 0.00605 0.00875 Eigenvalues --- 0.01192 0.01511 0.01535 0.01701 0.01787 Eigenvalues --- 0.01820 0.01855 0.01927 0.02026 0.02064 Eigenvalues --- 0.02066 0.02117 0.02127 0.02134 0.02170 Eigenvalues --- 0.02172 0.02180 0.02201 0.02209 0.02253 Eigenvalues --- 0.02313 0.02375 0.02420 0.02473 0.02518 Eigenvalues --- 0.02536 0.03920 0.04714 0.04798 0.05494 Eigenvalues --- 0.05879 0.06248 0.06564 0.07326 0.07398 Eigenvalues --- 0.07747 0.08355 0.09435 0.12292 0.12828 Eigenvalues --- 0.15218 0.15729 0.15873 0.15912 0.15956 Eigenvalues --- 0.15992 0.16005 0.16007 0.16035 0.16094 Eigenvalues --- 0.16267 0.16621 0.18830 0.20805 0.22039 Eigenvalues --- 0.22669 0.22970 0.23227 0.23557 0.23761 Eigenvalues --- 0.23906 0.24288 0.24458 0.24769 0.24944 Eigenvalues --- 0.25055 0.25189 0.25439 0.25814 0.26134 Eigenvalues --- 0.27338 0.28554 0.31950 0.33251 0.34283 Eigenvalues --- 0.34414 0.34723 0.34964 0.35208 0.35316 Eigenvalues --- 0.35359 0.35389 0.35447 0.35554 0.35743 Eigenvalues --- 0.35832 0.35946 0.36407 0.36737 0.39743 Eigenvalues --- 0.40218 0.40701 0.41220 0.41792 0.42396 Eigenvalues --- 0.43076 0.43623 0.44589 0.45501 0.45691 Eigenvalues --- 0.46288 0.46498 0.46736 0.46923 0.48792 Eigenvalues --- 0.49144 0.50458 0.51439 0.51747 0.52167 Eigenvalues --- 0.53533 0.54318 0.54399 0.55684 0.56818 Eigenvalues --- 0.59905 0.66240 1.26396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-3.37870461D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44541 0.55459 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001748 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35171 -0.00000 -0.00000 0.00000 -0.00000 3.35171 R2 3.19143 -0.00000 0.00000 -0.00000 -0.00000 3.19143 R3 2.54395 0.00000 0.00000 0.00000 0.00000 2.54395 R4 2.58843 0.00000 -0.00000 0.00000 0.00000 2.58843 R5 1.82715 -0.00000 0.00000 -0.00000 -0.00000 1.82715 R6 2.66266 -0.00000 -0.00000 0.00000 -0.00000 2.66266 R7 2.56906 -0.00000 -0.00000 0.00000 -0.00000 2.56906 R8 2.49480 0.00000 -0.00000 0.00000 0.00000 2.49480 R9 2.55550 -0.00000 -0.00000 0.00000 -0.00000 2.55550 R10 2.49586 0.00000 0.00000 -0.00000 0.00000 2.49586 R11 2.54658 -0.00000 0.00000 -0.00000 -0.00000 2.54658 R12 2.72388 -0.00000 -0.00000 0.00000 -0.00000 2.72388 R13 2.53409 -0.00000 0.00000 -0.00000 -0.00000 2.53409 R14 2.53330 0.00000 -0.00000 0.00000 0.00000 2.53330 R15 2.19714 0.00000 -0.00000 0.00000 0.00000 2.19714 R16 2.04410 0.00000 -0.00000 0.00000 0.00000 2.04410 R17 2.04139 0.00000 -0.00000 0.00000 -0.00000 2.04139 R18 2.92773 0.00000 0.00000 -0.00000 -0.00000 2.92773 R19 2.05594 -0.00000 -0.00000 0.00000 -0.00000 2.05594 R20 2.06522 -0.00000 -0.00000 -0.00000 -0.00000 2.06522 R21 2.96134 -0.00000 0.00000 -0.00000 0.00000 2.96134 R22 2.79193 -0.00000 0.00000 -0.00000 -0.00000 2.79193 R23 2.64311 -0.00000 -0.00000 -0.00000 -0.00000 2.64311 R24 2.63810 0.00000 -0.00000 0.00000 0.00000 2.63810 R25 2.62214 -0.00000 0.00000 -0.00000 -0.00000 2.62214 R26 2.04746 -0.00000 0.00000 -0.00000 -0.00000 2.04746 R27 2.64087 -0.00000 -0.00000 -0.00000 -0.00000 2.64087 R28 2.60852 0.00000 -0.00000 0.00000 0.00000 2.60852 R29 2.05886 -0.00000 -0.00000 0.00000 0.00000 2.05886 R30 2.58381 0.00000 0.00000 0.00000 0.00000 2.58381 R31 2.61470 -0.00000 0.00000 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1.78522 0.00000 -0.00000 0.00000 0.00000 1.78522 A5 1.91534 0.00000 0.00000 -0.00000 0.00000 1.91534 A6 2.11169 -0.00000 -0.00000 0.00000 -0.00000 2.11169 A7 2.25562 0.00000 0.00000 -0.00000 0.00000 2.25562 A8 1.95879 0.00000 0.00000 0.00000 0.00000 1.95879 A9 2.01111 -0.00000 0.00000 -0.00000 -0.00000 2.01111 A10 2.15108 0.00000 0.00000 -0.00000 0.00000 2.15108 A11 2.12097 0.00000 -0.00000 0.00000 -0.00000 2.12097 A12 1.92573 0.00000 -0.00000 0.00000 -0.00000 1.92573 A13 2.21571 -0.00000 -0.00000 0.00000 -0.00000 2.21571 A14 2.14175 0.00000 0.00000 -0.00000 0.00000 2.14175 A15 1.96064 0.00000 -0.00000 0.00000 -0.00000 1.96064 A16 1.87779 -0.00000 0.00000 -0.00000 -0.00000 1.87779 A17 1.90825 0.00000 0.00000 -0.00000 0.00000 1.90825 A18 1.92050 -0.00000 -0.00000 0.00000 0.00000 1.92050 A19 1.88329 0.00000 0.00000 -0.00000 0.00000 1.88329 A20 1.91325 -0.00000 0.00000 -0.00000 0.00000 1.91325 A21 1.83657 0.00000 0.00000 -0.00000 0.00000 1.83657 A22 1.95189 -0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 3.13649 D77 -3.12772 -0.00000 -0.00000 -0.00000 -0.00000 -3.12772 D78 0.00329 -0.00000 -0.00000 -0.00000 -0.00000 0.00329 D79 -3.07993 -0.00000 -0.00003 -0.00000 -0.00003 -3.07996 D80 0.06167 -0.00000 -0.00003 0.00000 -0.00003 0.06165 D81 0.07280 -0.00000 -0.00003 -0.00000 -0.00003 0.07277 D82 -3.06879 -0.00000 -0.00003 -0.00000 -0.00003 -3.06881 D83 -3.13895 0.00000 -0.00000 -0.00000 -0.00000 -3.13895 D84 0.00805 -0.00000 -0.00000 -0.00000 -0.00000 0.00805 D85 0.00263 0.00000 -0.00000 -0.00000 -0.00000 0.00263 D86 -3.13355 -0.00000 -0.00000 -0.00000 -0.00000 -3.13356 D87 3.13923 0.00000 0.00000 -0.00000 0.00000 3.13923 D88 -0.00122 -0.00000 -0.00000 -0.00000 -0.00000 -0.00122 D89 -0.00236 0.00000 0.00000 0.00000 0.00000 -0.00236 D90 3.14038 -0.00000 0.00000 0.00000 0.00000 3.14038 D91 -0.00097 -0.00000 0.00000 0.00000 0.00000 -0.00097 D92 -3.14075 -0.00000 -0.00000 -0.00000 -0.00000 -3.14075 D93 3.13533 0.00000 0.00000 0.00000 0.00000 3.13534 D94 -0.00445 0.00000 0.00000 -0.00000 0.00000 -0.00444 D95 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D96 3.14129 0.00000 -0.00000 -0.00000 -0.00000 3.14129 D97 3.13878 0.00000 0.00000 0.00000 0.00000 3.13878 D98 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D99 0.00127 0.00000 -0.00000 -0.00000 -0.00000 0.00127 D100 -3.14101 0.00000 -0.00000 0.00000 -0.00000 -3.14101 D101 -3.14102 0.00000 0.00000 -0.00000 0.00000 -3.14102 D102 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D103 0.00042 -0.00000 -0.00000 0.00000 -0.00000 0.00042 D104 3.14086 0.00000 -0.00000 0.00000 -0.00000 3.14086 D105 -3.14048 -0.00000 -0.00000 -0.00000 -0.00000 -3.14048 D106 -0.00004 0.00000 -0.00000 -0.00000 -0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.304145D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189145 5.348774 7.722805 2 9 0 -0.345440 7.423349 1.452421 3 9 0 2.948259 10.165692 4.809970 4 8 0 2.718554 5.927426 5.037922 5 1 0 1.770822 5.741458 4.992161 6 7 0 5.181582 6.079644 1.631556 7 7 0 4.919063 8.144145 2.521555 8 7 0 4.750294 7.192616 3.467521 9 7 0 1.878820 7.720681 8.749004 10 7 0 -0.095708 9.158468 15.950896 11 6 0 5.175227 7.425992 1.443121 12 6 0 4.906191 5.971976 2.918210 13 6 0 4.411844 7.545800 4.823393 14 6 0 2.910790 7.319998 5.133461 15 6 0 2.010851 8.103645 4.117720 16 6 0 1.194630 7.402357 3.224265 17 6 0 0.434498 8.112675 2.306109 18 6 0 0.408988 9.509885 2.294831 19 6 0 1.248536 10.186693 3.156520 20 6 0 2.045470 9.496285 4.026996 21 6 0 2.558675 7.840119 6.470724 22 6 0 2.200630 7.117793 7.595230 23 6 0 1.755495 5.497122 9.348260 24 6 0 1.636431 6.840596 9.730745 25 6 0 1.267197 7.315451 11.073829 26 6 0 1.078041 6.427458 12.141850 27 6 0 0.727376 6.897144 13.397871 28 6 0 0.560992 8.273580 13.604074 29 6 0 0.750055 9.170873 12.543220 30 6 0 1.100109 8.690666 11.291826 31 6 0 0.198889 8.761905 14.898393 32 1 0 5.370837 7.891896 0.486709 33 1 0 4.811343 5.059007 3.487814 34 1 0 1.176823 6.319818 3.183108 35 1 0 -0.311589 10.012451 1.650465 36 1 0 2.570868 8.917493 6.599152 37 1 0 1.598840 4.614574 9.953468 38 1 0 1.207526 5.359279 12.005218 39 1 0 0.583247 6.205095 14.220243 40 1 0 0.621266 10.235514 12.705364 41 1 0 1.247745 9.376702 10.465435 42 1 0 4.667944 8.593812 4.963850 43 1 0 4.993845 6.930092 5.513713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.074298 0.000000 3 F 5.680102 5.444449 0.000000 4 O 2.797090 4.947895 4.250603 0.000000 5 H 2.790270 4.453884 4.581854 0.966889 0.000000 6 N 6.825846 5.690835 5.637893 4.206305 4.800138 7 N 6.505348 5.420109 3.634221 4.011008 4.667785 8 N 5.297800 5.484557 3.726752 2.862662 3.647963 9 N 2.602946 7.633863 4.757916 4.206310 4.247688 10 N 9.350711 14.604067 11.593121 11.724023 11.629865 11 C 7.257131 5.520675 4.878629 4.604729 5.198395 12 C 5.554715 5.642220 4.999950 3.046460 3.766291 13 C 4.263087 5.831826 3.001016 2.352103 3.202987 14 C 3.333346 4.915666 2.864266 1.409021 1.952250 15 C 4.540677 3.621978 2.368539 2.466485 2.530255 16 C 5.044118 2.347698 3.636715 2.790541 2.493199 17 C 6.329181 1.346201 4.099170 4.177922 3.824044 18 C 7.067298 2.373278 3.633718 5.068793 4.830240 19 C 6.718718 3.616736 2.371370 4.882826 4.837610 20 C 5.557112 4.079454 1.369738 3.769850 3.886605 21 C 2.812660 5.812998 2.884123 2.395178 2.685374 22 C 1.773651 6.656571 4.195987 2.867934 2.975735 23 C 1.688834 8.394554 6.619236 4.437528 4.362972 24 C 2.561805 8.532178 6.082037 4.901781 4.866244 25 C 3.993390 9.756215 7.084191 6.361228 6.302204 26 C 4.682528 10.829681 8.439701 7.308017 7.215857 27 C 6.061402 12.005066 9.453453 8.648347 8.548705 28 C 6.767178 12.215039 9.306739 9.139939 9.057614 29 C 6.317897 11.280947 8.100921 8.409782 8.355916 30 C 5.009207 10.025447 6.899696 7.026107 6.988094 31 C 8.191437 13.523394 10.550162 10.564652 10.475089 32 H 8.303717 5.816181 5.452488 5.622036 6.154965 33 H 4.989493 6.027052 5.594409 2.745314 3.460285 34 H 4.751481 2.555454 4.536012 2.443612 1.989977 35 H 8.054618 2.596886 4.542308 6.110979 5.809023 36 H 3.760859 6.101324 2.213954 3.376352 3.648244 37 H 2.421439 9.161727 7.687093 5.209600 5.090580 38 H 4.393489 10.864327 8.826286 7.151867 7.046015 39 H 6.747510 12.859389 10.480116 9.431419 9.315728 40 H 7.152927 11.639223 8.231465 9.041455 9.000639 41 H 4.963110 9.358859 5.958065 6.596870 6.591307 42 H 4.928139 6.231704 2.334909 3.303819 4.065715 43 H 3.904741 6.726467 3.892144 2.531534 3.474585 6 7 8 9 10 6 N 0.000000 7 N 2.263444 0.000000 8 N 2.189859 1.352310 0.000000 9 N 8.016190 6.942876 6.034756 0.000000 10 N 15.568316 14.370942 13.534511 7.604817 0.000000 11 C 1.359486 1.320751 2.081640 8.020540 15.532539 12 C 1.320194 2.208125 1.347593 6.798610 14.318646 13 C 3.595822 2.431820 1.441415 4.675170 12.113631 14 C 4.354115 3.396238 2.485027 3.781224 11.376990 15 C 4.509006 3.317692 2.959271 4.648966 12.065418 16 C 4.492447 3.862053 3.570142 5.576037 12.911857 17 C 5.207979 4.489847 4.563056 6.614425 13.695073 18 C 5.914740 4.717777 5.058841 6.856968 13.669906 19 C 5.887463 4.248288 4.617741 6.144457 12.905824 20 C 5.219844 3.514566 3.596662 5.047564 12.119330 21 C 5.778968 4.610836 3.773816 2.380552 9.932645 22 C 6.747536 5.846833 4.852254 1.340981 8.902510 23 C 8.463151 7.976139 6.813707 2.306193 7.773494 24 C 8.873782 8.027910 7.003430 1.340566 6.860257 25 C 10.295929 9.336180 8.366778 2.437848 5.388878 26 C 11.288326 10.500026 9.450656 3.718208 4.831660 27 C 12.607713 11.722607 10.718351 4.859630 3.508417 28 C 13.019386 11.909314 11.021273 5.061035 2.592654 29 C 12.176147 10.902686 10.113542 4.215832 3.511086 30 C 10.807251 9.581271 8.762862 2.830761 4.832779 31 C 14.423270 13.260761 12.403338 6.459203 1.162675 32 H 2.151918 2.099601 3.123988 8.971567 16.450787 33 H 2.150458 3.234708 2.134578 6.585159 14.007610 34 H 4.301522 4.215469 3.689493 5.782250 13.141297 35 H 6.755906 5.622196 6.072547 7.774275 14.327533 36 H 6.288579 4.768530 4.187148 2.556004 9.727478 37 H 9.178055 8.872152 7.658033 3.343205 7.712821 38 H 11.132156 10.557975 9.423619 4.077963 5.630331 39 H 13.402816 12.626105 11.574132 5.823226 3.489778 40 H 12.676631 11.249660 10.566260 4.853722 3.493931 41 H 10.216804 8.837591 8.124586 2.467144 5.651794 42 H 4.205836 2.496011 2.051618 4.782150 11.988594 43 H 3.978650 3.229943 2.077292 4.560211 11.823874 11 12 13 14 15 11 C 0.000000 12 C 2.088643 0.000000 13 C 3.467470 2.520123 0.000000 14 C 4.330996 3.272022 1.549288 0.000000 15 C 4.198329 3.790228 2.563969 1.567075 0.000000 16 C 4.360985 3.989404 3.595588 2.568467 1.398672 17 C 4.867319 4.995328 4.741028 3.841130 2.401438 18 C 5.271153 5.755887 5.125828 4.371778 2.804710 19 C 5.096677 5.585613 4.445144 3.858669 2.417461 20 C 4.556084 4.672674 3.168338 2.590226 1.396021 21 C 5.682838 4.649854 2.496911 1.477424 2.430265 22 C 6.840443 5.523357 3.571518 2.570120 3.619530 23 C 8.826455 7.176204 5.632734 4.735198 5.849591 24 C 9.030530 7.606343 5.681754 4.794667 5.765547 25 C 10.394010 9.031130 7.000701 6.163553 7.040009 26 C 11.499861 9.996886 8.119405 7.298843 8.250236 27 C 12.766327 11.319970 9.355092 8.558421 9.445854 28 C 13.034506 11.762900 9.615565 8.842067 9.598015 29 C 12.076380 10.961169 8.697430 7.937193 8.585897 30 C 10.733265 9.591401 7.356557 6.563745 7.255470 31 C 14.408086 13.170693 10.987881 10.236571 10.951686 32 H 1.081690 3.132760 4.454916 5.288781 4.951625 33 H 3.148936 1.080258 2.850879 3.381174 4.184419 34 H 4.498712 3.754910 3.828698 2.794795 2.179711 35 H 6.069425 6.719959 6.201827 5.455666 3.889038 36 H 5.965896 5.261096 2.902422 2.194489 2.670856 37 H 9.649902 7.891512 6.543909 5.680932 6.811705 38 H 11.470477 9.830016 8.162545 7.346194 8.389845 39 H 13.632011 12.102815 10.235059 9.446167 10.378031 40 H 12.468765 11.503335 9.150329 8.430650 8.956754 41 H 10.031577 9.051905 6.722824 5.951949 6.518934 42 H 3.743885 3.333981 1.087955 2.176915 2.831315 43 H 4.104697 2.768087 1.092869 2.153076 3.496324 16 17 18 19 20 16 C 0.000000 17 C 1.387574 0.000000 18 C 2.433671 1.397488 0.000000 19 C 2.785682 2.384829 1.380369 0.000000 20 C 2.398508 2.733323 2.382992 1.367295 0.000000 21 C 3.548486 4.682994 4.984712 4.266946 2.996344 22 C 4.494257 5.664257 6.084925 5.479669 4.291106 23 C 6.437997 7.627453 8.225946 7.783747 6.662825 24 C 6.545613 7.628109 7.995282 7.386966 6.304978 25 C 7.850381 8.843182 9.089712 8.421886 7.417520 26 C 8.971474 9.999795 10.339863 9.741512 8.729517 27 C 10.196854 11.162011 11.410753 10.769309 9.813573 28 C 10.435563 11.299819 11.377633 10.643501 9.768271 29 C 9.495695 10.296495 10.259665 9.454656 8.620329 30 C 8.170325 9.028855 9.060612 8.273049 7.370243 31 C 11.795132 12.611210 12.627485 11.874483 11.051536 32 H 5.017427 5.265587 5.523327 5.421010 5.115248 33 H 4.317565 5.466085 6.372931 6.252721 5.256444 34 H 1.083467 2.129439 3.399285 3.867632 3.399505 35 H 3.399725 2.143750 1.089501 2.175443 3.386746 36 H 3.947092 4.862307 4.853023 3.900147 2.688314 37 H 7.295018 8.489670 9.167035 8.796006 7.691141 38 H 9.015512 10.111947 10.590410 10.079933 9.026017 39 H 11.077850 12.066797 12.376084 11.777169 10.810750 40 H 9.911951 10.615358 10.437950 9.569549 8.825468 41 H 7.505692 8.296610 8.214622 7.353661 6.488773 42 H 4.063205 5.021668 5.108968 4.182830 2.927375 43 H 4.460790 5.698673 6.167451 5.494466 4.181937 21 22 23 24 25 21 C 0.000000 22 C 1.383641 0.000000 23 C 3.796701 2.428545 0.000000 24 C 3.532324 2.226114 1.401924 0.000000 25 C 4.809549 3.607079 2.553888 1.471631 0.000000 26 C 6.029059 4.733764 3.021360 2.509165 1.401777 27 C 7.226909 5.990811 4.406410 3.778544 2.422305 28 C 7.420465 6.334861 5.219915 4.267633 2.796225 29 C 6.474350 5.549947 4.971431 3.758440 2.422630 30 C 5.108215 4.165321 3.795485 2.479390 1.402376 31 C 8.800220 7.748952 6.624637 5.697591 4.226204 32 H 6.612063 7.821798 9.865734 10.025129 11.369224 33 H 4.659062 5.284439 6.623819 7.226916 8.671801 34 H 3.876758 4.599104 6.246662 6.584375 7.953800 35 H 6.016007 7.073225 9.160626 8.896424 9.928049 36 H 1.085070 2.090016 4.463335 3.872151 4.928370 37 H 4.843028 3.491353 1.081531 2.237451 2.942776 38 H 6.213757 4.850425 2.716376 2.747996 2.167407 39 H 8.162760 6.880389 5.060792 4.654960 3.405965 40 H 6.954294 6.190965 5.916839 4.626488 3.406743 41 H 4.476309 3.774750 4.069033 2.668836 2.149251 42 H 2.699582 3.897490 6.106954 5.914991 7.108525 43 H 2.770212 3.488552 5.219584 5.391066 6.704573 26 27 28 29 30 26 C 0.000000 27 C 1.386059 0.000000 28 C 2.411142 1.401706 0.000000 29 C 2.791952 2.429154 1.402245 0.000000 30 C 2.417672 2.791250 2.410622 1.385324 0.000000 31 C 3.717671 2.451163 1.429979 2.453136 3.718144 32 H 12.506598 13.756794 13.976608 12.974855 11.645931 33 H 9.523788 10.875053 11.434058 10.742527 9.373623 34 H 8.959933 10.240932 10.620403 9.793995 8.448557 35 H 11.173737 12.197792 12.110897 10.976678 9.833405 36 H 6.257021 7.328224 7.315953 6.221857 4.922984 37 H 2.889082 4.222972 5.271847 5.309153 4.319081 38 H 1.084639 2.129567 3.386369 3.876464 3.408607 39 H 2.148019 1.084435 2.158423 3.411168 3.875672 40 H 3.876529 3.411090 2.158819 1.084591 2.148007 41 H 3.396646 3.875329 3.396993 2.146451 1.084142 42 H 8.312892 9.462530 9.571994 8.551590 7.265129 43 H 7.714814 8.964586 9.322504 8.511452 7.186612 31 32 33 34 35 31 C 0.000000 32 H 15.336316 0.000000 33 H 12.852529 4.164724 0.000000 34 H 12.007000 5.227978 3.859045 0.000000 35 H 13.316608 6.175845 7.359137 4.266135 0.000000 36 H 8.632954 6.801002 5.439491 4.512276 5.830694 37 H 6.603976 10.704593 7.233421 6.994550 10.085964 38 H 4.578829 12.506932 9.253315 8.874300 11.453411 39 H 2.672994 14.641594 11.592038 11.053680 13.164194 40 H 2.675687 13.317151 11.371728 10.310901 11.096430 41 H 4.596649 10.898602 8.945889 7.898219 8.974374 42 H 10.894762 4.586015 3.833288 4.531006 6.147097 43 H 10.696698 5.132052 2.763790 4.513736 7.250742 36 37 38 39 40 36 H 0.000000 37 H 5.541785 0.000000 38 H 6.614010 2.217519 0.000000 39 H 8.329992 4.665464 2.451829 0.000000 40 H 6.544002 6.334315 4.961005 4.305877 0.000000 41 H 4.112138 4.802420 4.302584 4.959761 2.479378 42 H 2.678938 7.081668 8.486316 10.395746 8.888297 43 H 3.316437 6.049719 7.677454 9.786862 9.042406 41 42 43 41 H 0.000000 42 H 6.525191 0.000000 43 H 6.673734 1.782281 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149778 0.0583449 0.0552110 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4234716617 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-76523.chk" B after Tr= 0.000025 -0.000014 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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2118 388. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 629. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3203 1000. Error on total polarization charges = 0.00859 SCF Done: E(RAPF) = -1753.54146661 A.U. after 5 cycles NFock= 5 Conv=0.19D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000412 0.000000017 0.000000051 2 9 -0.000001183 -0.000000430 0.000000537 3 9 -0.000000805 -0.000000048 -0.000000314 4 8 -0.000000226 -0.000000021 -0.000000084 5 1 -0.000000227 -0.000000090 0.000000144 6 7 -0.000000996 0.000000167 -0.000000575 7 7 -0.000001010 0.000000207 -0.000000669 8 7 -0.000000704 0.000000141 -0.000000534 9 7 0.000000374 0.000000033 0.000000107 10 7 0.000001800 0.000000035 0.000000466 11 6 -0.000001173 0.000000159 -0.000000643 12 6 -0.000000693 0.000000131 -0.000000598 13 6 -0.000000472 0.000000188 -0.000000459 14 6 -0.000000361 0.000000032 -0.000000154 15 6 -0.000000649 0.000000011 0.000000025 16 6 -0.000000773 -0.000000240 0.000000234 17 6 -0.000001090 -0.000000347 0.000000323 18 6 -0.000001176 -0.000000222 0.000000347 19 6 -0.000001032 -0.000000341 0.000000194 20 6 -0.000000790 0.000000004 -0.000000018 21 6 -0.000000111 0.000000037 -0.000000132 22 6 0.000000204 0.000000008 -0.000000013 23 6 0.000000741 0.000000068 0.000000168 24 6 0.000000683 -0.000000013 0.000000205 25 6 0.000000937 0.000000027 0.000000185 26 6 0.000001280 0.000000046 0.000000206 27 6 0.000001498 -0.000000031 0.000000322 28 6 0.000001387 0.000000039 0.000000322 29 6 0.000001068 0.000000058 0.000000205 30 6 0.000000845 -0.000000031 0.000000181 31 6 0.000001597 0.000000049 0.000000461 32 1 -0.000001431 0.000000147 -0.000000701 33 1 -0.000000482 0.000000190 -0.000000501 34 1 -0.000000683 -0.000000228 0.000000250 35 1 -0.000001414 -0.000000416 0.000000457 36 1 -0.000000207 0.000000044 -0.000000126 37 1 0.000000976 0.000000037 0.000000200 38 1 0.000001352 0.000000058 0.000000282 39 1 0.000001745 0.000000040 0.000000405 40 1 0.000000970 0.000000017 0.000000264 41 1 0.000000574 0.000000010 0.000000148 42 1 -0.000000526 0.000000210 -0.000000578 43 1 -0.000000230 0.000000249 -0.000000590 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001800 RMS 0.000000603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000128 RMS 0.000000024 Search for a local minimum. Step number 63 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 63 DE= -2.27D-11 DEPred=-1.30D-11 R= 1.74D+00 Trust test= 1.74D+00 RLast= 5.62D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 ITU= -1 1 0 Eigenvalues --- 0.00050 0.00314 0.00475 0.00551 0.00842 Eigenvalues --- 0.01205 0.01507 0.01531 0.01694 0.01786 Eigenvalues --- 0.01819 0.01887 0.01913 0.02029 0.02064 Eigenvalues --- 0.02066 0.02085 0.02127 0.02132 0.02169 Eigenvalues --- 0.02171 0.02180 0.02201 0.02208 0.02281 Eigenvalues --- 0.02308 0.02372 0.02409 0.02472 0.02513 Eigenvalues --- 0.02546 0.03932 0.04711 0.04784 0.05492 Eigenvalues --- 0.05825 0.06295 0.06552 0.07207 0.07381 Eigenvalues --- 0.07747 0.08352 0.09393 0.11973 0.12685 Eigenvalues --- 0.15154 0.15718 0.15814 0.15916 0.15955 Eigenvalues --- 0.15990 0.16004 0.16006 0.16031 0.16083 Eigenvalues --- 0.16247 0.16624 0.18741 0.20831 0.22038 Eigenvalues --- 0.22660 0.22955 0.23143 0.23499 0.23741 Eigenvalues --- 0.23894 0.24239 0.24452 0.24706 0.24961 Eigenvalues --- 0.25055 0.25175 0.25430 0.25814 0.26085 Eigenvalues --- 0.27283 0.28556 0.31869 0.33232 0.34222 Eigenvalues --- 0.34390 0.34713 0.34964 0.35208 0.35328 Eigenvalues --- 0.35358 0.35382 0.35448 0.35553 0.35731 Eigenvalues --- 0.35827 0.35946 0.36326 0.36704 0.39734 Eigenvalues --- 0.40209 0.40827 0.41622 0.41747 0.42409 Eigenvalues --- 0.42764 0.43620 0.44562 0.45488 0.45599 Eigenvalues --- 0.46442 0.46468 0.46678 0.46857 0.48769 Eigenvalues --- 0.49220 0.50481 0.51538 0.51909 0.52182 Eigenvalues --- 0.53354 0.54190 0.54522 0.55676 0.56802 Eigenvalues --- 0.59838 0.66133 1.26407 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-7.03730394D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.68571 0.31429 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.35171 0.00000 0.00000 -0.00000 0.00000 3.35171 R2 3.19143 0.00000 0.00000 -0.00000 0.00000 3.19143 R3 2.54395 0.00000 -0.00000 0.00000 0.00000 2.54395 R4 2.58843 -0.00000 -0.00000 -0.00000 -0.00000 2.58843 R5 1.82715 0.00000 0.00000 -0.00000 0.00000 1.82715 R6 2.66266 0.00000 0.00000 0.00000 0.00000 2.66266 R7 2.56906 0.00000 0.00000 0.00000 0.00000 2.56906 R8 2.49480 -0.00000 -0.00000 -0.00000 -0.00000 2.49480 R9 2.55550 0.00000 0.00000 0.00000 0.00000 2.55550 R10 2.49586 -0.00000 -0.00000 -0.00000 -0.00000 2.49586 R11 2.54658 0.00000 0.00000 0.00000 0.00000 2.54658 R12 2.72388 0.00000 0.00000 0.00000 0.00000 2.72388 R13 2.53409 0.00000 0.00000 0.00000 0.00000 2.53409 R14 2.53330 0.00000 -0.00000 0.00000 0.00000 2.53330 R15 2.19714 0.00000 -0.00000 0.00000 0.00000 2.19714 R16 2.04410 -0.00000 -0.00000 -0.00000 -0.00000 2.04410 R17 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92773 -0.00000 0.00000 0.00000 0.00000 2.92773 R19 2.05594 0.00000 0.00000 -0.00000 -0.00000 2.05594 R20 2.06522 0.00000 0.00000 0.00000 0.00000 2.06522 R21 2.96134 0.00000 -0.00000 -0.00000 -0.00000 2.96134 R22 2.79193 0.00000 0.00000 -0.00000 -0.00000 2.79193 R23 2.64311 0.00000 0.00000 0.00000 0.00000 2.64311 R24 2.63810 -0.00000 -0.00000 -0.00000 -0.00000 2.63810 R25 2.62214 0.00000 0.00000 0.00000 0.00000 2.62214 R26 2.04746 0.00000 0.00000 0.00000 0.00000 2.04746 R27 2.64087 0.00000 0.00000 0.00000 0.00000 2.64087 R28 2.60852 -0.00000 -0.00000 0.00000 0.00000 2.60852 R29 2.05886 0.00000 -0.00000 0.00000 0.00000 2.05886 R30 2.58381 -0.00000 -0.00000 -0.00000 -0.00000 2.58381 R31 2.61470 0.00000 0.00000 -0.00000 0.00000 2.61470 R32 2.05049 0.00000 0.00000 -0.00000 -0.00000 2.05049 R33 2.64925 -0.00000 -0.00000 -0.00000 -0.00000 2.64925 R34 2.04380 -0.00000 -0.00000 -0.00000 -0.00000 2.04380 R35 2.78098 -0.00000 -0.00000 -0.00000 -0.00000 2.78098 R36 2.64897 -0.00000 -0.00000 -0.00000 -0.00000 2.64897 R37 2.65011 -0.00000 -0.00000 -0.00000 -0.00000 2.65011 R38 2.61927 0.00000 0.00000 0.00000 0.00000 2.61927 R39 2.04967 -0.00000 0.00000 -0.00000 0.00000 2.04967 R40 2.64884 0.00000 0.00000 -0.00000 0.00000 2.64884 R41 2.04929 0.00000 0.00000 -0.00000 0.00000 2.04929 R42 2.64986 0.00000 0.00000 -0.00000 0.00000 2.64986 R43 2.70227 0.00000 0.00000 -0.00000 0.00000 2.70227 R44 2.61788 0.00000 0.00000 -0.00000 0.00000 2.61788 R45 2.04958 0.00000 0.00000 -0.00000 0.00000 2.04958 R46 2.04873 -0.00000 0.00000 0.00000 0.00000 2.04873 A1 1.55408 0.00000 -0.00000 0.00000 -0.00000 1.55408 A2 1.90395 -0.00000 -0.00000 -0.00000 -0.00000 1.90395 A3 1.78736 0.00000 0.00000 0.00000 0.00000 1.78736 A4 1.78522 -0.00000 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0.00000 0.07352 D59 3.14095 -0.00000 0.00000 -0.00000 -0.00000 3.14095 D60 -0.05873 0.00000 0.00000 0.00000 0.00000 -0.05873 D61 0.06076 0.00000 -0.00000 -0.00000 -0.00000 0.06076 D62 -3.13892 0.00000 -0.00000 -0.00000 -0.00000 -3.13892 D63 -3.11008 -0.00000 0.00000 0.00000 0.00000 -3.11008 D64 0.09294 0.00000 0.00000 0.00000 0.00000 0.09294 D65 0.09039 -0.00000 -0.00000 -0.00000 -0.00000 0.09039 D66 -2.98977 -0.00000 -0.00000 -0.00000 -0.00000 -2.98977 D67 -0.03950 0.00000 -0.00000 0.00000 0.00000 -0.03950 D68 3.03772 -0.00000 0.00000 0.00000 0.00000 3.03772 D69 3.05696 -0.00000 0.00000 0.00000 0.00000 3.05696 D70 -0.04207 -0.00000 -0.00000 -0.00000 -0.00000 -0.04207 D71 0.07943 0.00000 -0.00000 -0.00000 -0.00000 0.07943 D72 -3.11948 0.00000 -0.00000 -0.00000 -0.00000 -3.11948 D73 -3.07084 0.00000 -0.00000 0.00000 -0.00000 -3.07084 D74 0.01344 0.00000 -0.00000 -0.00000 -0.00000 0.01344 D75 0.00547 -0.00000 0.00000 0.00000 0.00000 0.00547 D76 3.13649 -0.00000 -0.00000 -0.00000 -0.00000 3.13649 D77 -3.12772 0.00000 0.00000 0.00000 0.00000 -3.12772 D78 0.00329 0.00000 0.00000 -0.00000 0.00000 0.00329 D79 -3.07996 0.00000 0.00001 -0.00000 0.00001 -3.07995 D80 0.06165 0.00000 0.00001 -0.00000 0.00001 0.06165 D81 0.07277 0.00000 0.00001 -0.00000 0.00001 0.07278 D82 -3.06881 0.00000 0.00001 -0.00000 0.00001 -3.06880 D83 -3.13895 -0.00000 0.00000 -0.00000 0.00000 -3.13895 D84 0.00805 0.00000 0.00000 0.00000 0.00000 0.00805 D85 0.00263 -0.00000 0.00000 0.00000 0.00000 0.00263 D86 -3.13356 0.00000 0.00000 0.00000 0.00000 -3.13355 D87 3.13923 -0.00000 -0.00000 0.00000 -0.00000 3.13923 D88 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D89 -0.00236 -0.00000 -0.00000 0.00000 -0.00000 -0.00236 D90 3.14038 0.00000 -0.00000 0.00000 -0.00000 3.14038 D91 -0.00097 0.00000 -0.00000 -0.00000 -0.00000 -0.00097 D92 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D93 3.13534 -0.00000 -0.00000 -0.00000 -0.00000 3.13534 D94 -0.00444 -0.00000 -0.00000 0.00000 -0.00000 -0.00444 D95 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.964936D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189142 5.348774 7.722804 2 9 0 -0.345439 7.423354 1.452419 3 9 0 2.948261 10.165692 4.809971 4 8 0 2.718552 5.927426 5.037921 5 1 0 1.770819 5.741460 4.992161 6 7 0 5.181582 6.079641 1.631557 7 7 0 4.919064 8.144142 2.521556 8 7 0 4.750293 7.192614 3.467521 9 7 0 1.878819 7.720681 8.749004 10 7 0 -0.095707 9.158467 15.950897 11 6 0 5.175228 7.425989 1.443122 12 6 0 4.906190 5.971974 2.918212 13 6 0 4.411843 7.545798 4.823394 14 6 0 2.910789 7.319998 5.133461 15 6 0 2.010851 8.103647 4.117719 16 6 0 1.194630 7.402359 3.224263 17 6 0 0.434499 8.112678 2.306107 18 6 0 0.408991 9.509888 2.294830 19 6 0 1.248539 10.186695 3.156519 20 6 0 2.045472 9.496286 4.026995 21 6 0 2.558673 7.840119 6.470724 22 6 0 2.200628 7.117794 7.595229 23 6 0 1.755493 5.497123 9.348259 24 6 0 1.636430 6.840596 9.730745 25 6 0 1.267197 7.315451 11.073829 26 6 0 1.078051 6.427459 12.141852 27 6 0 0.727387 6.897144 13.397874 28 6 0 0.560992 8.273579 13.604075 29 6 0 0.750046 9.170872 12.543218 30 6 0 1.100100 8.690665 11.291824 31 6 0 0.198891 8.761905 14.898394 32 1 0 5.370840 7.891893 0.486710 33 1 0 4.811341 5.059005 3.487815 34 1 0 1.176822 6.319820 3.183107 35 1 0 -0.311585 10.012456 1.650463 36 1 0 2.570868 8.917493 6.599152 37 1 0 1.598837 4.614575 9.953467 38 1 0 1.207544 5.359281 12.005222 39 1 0 0.583265 6.205096 14.220247 40 1 0 0.621249 10.235512 12.705361 41 1 0 1.247728 9.376701 10.465432 42 1 0 4.667944 8.593810 4.963851 43 1 0 4.993843 6.930090 5.513714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.074300 0.000000 3 F 5.680102 5.444449 0.000000 4 O 2.797089 4.947895 4.250603 0.000000 5 H 2.790271 4.453885 4.581854 0.966889 0.000000 6 N 6.825845 5.690836 5.637894 4.206305 4.800138 7 N 6.505347 5.420108 3.634222 4.011008 4.667785 8 N 5.297799 5.484557 3.726752 2.862661 3.647964 9 N 2.602946 7.633864 4.757916 4.206310 4.247688 10 N 9.350711 14.604070 11.593122 11.724023 11.629865 11 C 7.257130 5.520675 4.878629 4.604729 5.198395 12 C 5.554713 5.642220 4.999950 3.046459 3.766291 13 C 4.263086 5.831826 3.001016 2.352103 3.202987 14 C 3.333346 4.915666 2.864266 1.409021 1.952250 15 C 4.540677 3.621978 2.368539 2.466485 2.530255 16 C 5.044119 2.347698 3.636715 2.790541 2.493199 17 C 6.329182 1.346201 4.099170 4.177922 3.824044 18 C 7.067299 2.373278 3.633718 5.068793 4.830241 19 C 6.718718 3.616736 2.371370 4.882826 4.837611 20 C 5.557113 4.079454 1.369738 3.769850 3.886605 21 C 2.812660 5.812998 2.884123 2.395178 2.685374 22 C 1.773651 6.656572 4.195987 2.867934 2.975735 23 C 1.688834 8.394556 6.619237 4.437528 4.362972 24 C 2.561805 8.532180 6.082037 4.901781 4.866245 25 C 3.993390 9.756217 7.084192 6.361228 6.302204 26 C 4.682528 10.829687 8.439701 7.308017 7.215858 27 C 6.061402 12.005072 9.453453 8.648347 8.548706 28 C 6.767178 12.215042 9.306740 9.139939 9.057614 29 C 6.317897 11.280946 8.100922 8.409782 8.355915 30 C 5.009206 10.025446 6.899698 7.026107 6.988092 31 C 8.191437 13.523397 10.550163 10.564652 10.475089 32 H 8.303717 5.816181 5.452488 5.622035 6.154965 33 H 4.989492 6.027052 5.594409 2.745314 3.460285 34 H 4.751481 2.555454 4.536012 2.443612 1.989977 35 H 8.054619 2.596886 4.542308 6.110979 5.809024 36 H 3.760859 6.101324 2.213954 3.376352 3.648244 37 H 2.421439 9.161729 7.687093 5.209600 5.090580 38 H 4.393489 10.864336 8.826285 7.151867 7.046017 39 H 6.747510 12.859397 10.480116 9.431419 9.315730 40 H 7.152927 11.639220 8.231467 9.041455 9.000637 41 H 4.963110 9.358854 5.958067 6.596869 6.591305 42 H 4.928138 6.231704 2.334909 3.303820 4.065715 43 H 3.904739 6.726467 3.892144 2.531534 3.474585 6 7 8 9 10 6 N 0.000000 7 N 2.263444 0.000000 8 N 2.189859 1.352310 0.000000 9 N 8.016190 6.942876 6.034756 0.000000 10 N 15.568315 14.370943 13.534510 7.604817 0.000000 11 C 1.359486 1.320751 2.081640 8.020540 15.532539 12 C 1.320194 2.208125 1.347593 6.798609 14.318645 13 C 3.595822 2.431820 1.441415 4.675170 12.113630 14 C 4.354115 3.396238 2.485027 3.781224 11.376990 15 C 4.509006 3.317692 2.959271 4.648967 12.065419 16 C 4.492448 3.862052 3.570142 5.576038 12.911858 17 C 5.207980 4.489847 4.563056 6.614427 13.695075 18 C 5.914740 4.717777 5.058841 6.856969 13.669908 19 C 5.887464 4.248288 4.617741 6.144458 12.905827 20 C 5.219844 3.514566 3.596662 5.047565 12.119332 21 C 5.778968 4.610836 3.773816 2.380552 9.932646 22 C 6.747535 5.846833 4.852254 1.340981 8.902510 23 C 8.463149 7.976138 6.813706 2.306193 7.773494 24 C 8.873781 8.027909 7.003430 1.340566 6.860257 25 C 10.295928 9.336179 8.366778 2.437848 5.388878 26 C 11.288323 10.500023 9.450653 3.718208 4.831660 27 C 12.607711 11.722605 10.718348 4.859630 3.508417 28 C 13.019385 11.909314 11.021272 5.061035 2.592654 29 C 12.176147 10.902688 10.113543 4.215833 3.511086 30 C 10.807252 9.581273 8.762864 2.830761 4.832779 31 C 14.423269 13.260761 12.403337 6.459203 1.162675 32 H 2.151918 2.099601 3.123988 8.971567 16.450787 33 H 2.150458 3.234708 2.134578 6.585158 14.007609 34 H 4.301522 4.215468 3.689493 5.782251 13.141298 35 H 6.755907 5.622196 6.072547 7.774277 14.327537 36 H 6.288579 4.768531 4.187149 2.556004 9.727478 37 H 9.178053 8.872151 7.658032 3.343205 7.712820 38 H 11.132152 10.557971 9.423614 4.077962 5.630332 39 H 13.402812 12.626102 11.574128 5.823226 3.489778 40 H 12.676633 11.249663 10.566263 4.853722 3.493931 41 H 10.216807 8.837594 8.124589 2.467145 5.651794 42 H 4.205836 2.496011 2.051618 4.782150 11.988594 43 H 3.978649 3.229943 2.077292 4.560209 11.823873 11 12 13 14 15 11 C 0.000000 12 C 2.088643 0.000000 13 C 3.467470 2.520123 0.000000 14 C 4.330996 3.272022 1.549288 0.000000 15 C 4.198330 3.790229 2.563969 1.567075 0.000000 16 C 4.360985 3.989404 3.595588 2.568467 1.398672 17 C 4.867319 4.995328 4.741028 3.841130 2.401438 18 C 5.271154 5.755887 5.125828 4.371778 2.804710 19 C 5.096677 5.585613 4.445144 3.858669 2.417461 20 C 4.556084 4.672674 3.168338 2.590226 1.396021 21 C 5.682838 4.649854 2.496910 1.477424 2.430265 22 C 6.840443 5.523356 3.571517 2.570120 3.619530 23 C 8.826455 7.176203 5.632732 4.735198 5.849592 24 C 9.030529 7.606342 5.681753 4.794667 5.765548 25 C 10.394010 9.031129 7.000700 6.163553 7.040010 26 C 11.499858 9.996882 8.119402 7.298842 8.250238 27 C 12.766325 11.319967 9.355089 8.558421 9.445856 28 C 13.034506 11.762899 9.615564 8.842067 9.598016 29 C 12.076381 10.961169 8.697432 7.937194 8.585897 30 C 10.733266 9.591402 7.356559 6.563745 7.255470 31 C 14.408086 13.170693 10.987880 10.236571 10.951687 32 H 1.081690 3.132760 4.454916 5.288781 4.951625 33 H 3.148936 1.080258 2.850879 3.381174 4.184419 34 H 4.498712 3.754910 3.828698 2.794795 2.179711 35 H 6.069425 6.719959 6.201827 5.455666 3.889038 36 H 5.965896 5.261096 2.902422 2.194489 2.670856 37 H 9.649901 7.891511 6.543908 5.680932 6.811706 38 H 11.470473 9.830011 8.162539 7.346193 8.389847 39 H 13.632008 12.102811 10.235055 9.446166 10.378033 40 H 12.468767 11.503337 9.150332 8.430651 8.956753 41 H 10.031580 9.051908 6.722829 5.951950 6.518932 42 H 3.743885 3.333981 1.087955 2.176915 2.831315 43 H 4.104697 2.768087 1.092869 2.153076 3.496324 16 17 18 19 20 16 C 0.000000 17 C 1.387574 0.000000 18 C 2.433671 1.397488 0.000000 19 C 2.785682 2.384829 1.380369 0.000000 20 C 2.398508 2.733324 2.382992 1.367295 0.000000 21 C 3.548486 4.682995 4.984712 4.266946 2.996344 22 C 4.494258 5.664258 6.084925 5.479670 4.291107 23 C 6.437998 7.627454 8.225948 7.783748 6.662826 24 C 6.545614 7.628111 7.995284 7.386967 6.304979 25 C 7.850382 8.843184 9.089714 8.421888 7.417521 26 C 8.971477 9.999800 10.339868 9.741516 8.729519 27 C 10.196858 11.162016 11.410758 10.769313 9.813575 28 C 10.435564 11.299821 11.377635 10.643503 9.768272 29 C 9.495694 10.296494 10.259665 9.454656 8.620329 30 C 8.170325 9.028854 9.060611 8.273048 7.370244 31 C 11.795134 12.611213 12.627488 11.874486 11.051538 32 H 5.017427 5.265587 5.523327 5.421011 5.115248 33 H 4.317565 5.466086 6.372932 6.252721 5.256445 34 H 1.083467 2.129439 3.399285 3.867632 3.399505 35 H 3.399726 2.143750 1.089501 2.175443 3.386747 36 H 3.947092 4.862307 4.853023 3.900147 2.688314 37 H 7.295019 8.489672 9.167036 8.796007 7.691142 38 H 9.015518 10.111954 10.590417 10.079938 9.026020 39 H 11.077855 12.066803 12.376090 11.777173 10.810753 40 H 9.911949 10.615356 10.437947 9.569548 8.825469 41 H 7.505689 8.296606 8.214618 7.353659 6.488772 42 H 4.063205 5.021667 5.108968 4.182829 2.927375 43 H 4.460790 5.698673 6.167451 5.494466 4.181936 21 22 23 24 25 21 C 0.000000 22 C 1.383641 0.000000 23 C 3.796701 2.428545 0.000000 24 C 3.532324 2.226114 1.401924 0.000000 25 C 4.809549 3.607079 2.553888 1.471631 0.000000 26 C 6.029058 4.733764 3.021360 2.509165 1.401777 27 C 7.226909 5.990810 4.406409 3.778544 2.422305 28 C 7.420465 6.334861 5.219915 4.267633 2.796225 29 C 6.474351 5.549947 4.971431 3.758440 2.422630 30 C 5.108216 4.165321 3.795484 2.479390 1.402376 31 C 8.800220 7.748952 6.624636 5.697591 4.226204 32 H 6.612063 7.821797 9.865734 10.025129 11.369224 33 H 4.659061 5.284438 6.623817 7.226914 8.671800 34 H 3.876758 4.599105 6.246663 6.584376 7.953801 35 H 6.016007 7.073226 9.160628 8.896427 9.928052 36 H 1.085070 2.090016 4.463335 3.872151 4.928370 37 H 4.843028 3.491353 1.081531 2.237451 2.942775 38 H 6.213757 4.850424 2.716376 2.747996 2.167407 39 H 8.162760 6.880388 5.060792 4.654960 3.405965 40 H 6.954294 6.190965 5.916838 4.626488 3.406743 41 H 4.476310 3.774750 4.069033 2.668836 2.149251 42 H 2.699582 3.897490 6.106954 5.914991 7.108524 43 H 2.770212 3.488551 5.219582 5.391065 6.704571 26 27 28 29 30 26 C 0.000000 27 C 1.386059 0.000000 28 C 2.411142 1.401706 0.000000 29 C 2.791952 2.429154 1.402245 0.000000 30 C 2.417672 2.791250 2.410622 1.385324 0.000000 31 C 3.717671 2.451163 1.429979 2.453136 3.718144 32 H 12.506595 13.756792 13.976608 12.974857 11.645932 33 H 9.523785 10.875050 11.434057 10.742527 9.373624 34 H 8.959936 10.240936 10.620404 9.793994 8.448556 35 H 11.173743 12.197799 12.110900 10.976677 9.833404 36 H 6.257020 7.328223 7.315953 6.221858 4.922985 37 H 2.889082 4.222971 5.271847 5.309153 4.319080 38 H 1.084639 2.129567 3.386369 3.876464 3.408607 39 H 2.148019 1.084435 2.158423 3.411169 3.875672 40 H 3.876529 3.411091 2.158819 1.084591 2.148007 41 H 3.396646 3.875329 3.396993 2.146451 1.084142 42 H 8.312888 9.462527 9.571994 8.551593 7.265132 43 H 7.714809 8.964581 9.322503 8.511454 7.186614 31 32 33 34 35 31 C 0.000000 32 H 15.336316 0.000000 33 H 12.852527 4.164724 0.000000 34 H 12.007001 5.227977 3.859045 0.000000 35 H 13.316611 6.175845 7.359138 4.266135 0.000000 36 H 8.632954 6.801003 5.439491 4.512276 5.830694 37 H 6.603975 10.704593 7.233419 6.994551 10.085966 38 H 4.578829 12.506928 9.253309 8.874305 11.453419 39 H 2.672994 14.641591 11.592034 11.053685 13.164202 40 H 2.675687 13.317153 11.371730 10.310898 11.096427 41 H 4.596649 10.898605 8.945891 7.898215 8.974370 42 H 10.894762 4.586015 3.833288 4.531006 6.147097 43 H 10.696697 5.132052 2.763790 4.513736 7.250742 36 37 38 39 40 36 H 0.000000 37 H 5.541785 0.000000 38 H 6.614009 2.217520 0.000000 39 H 8.329992 4.665464 2.451829 0.000000 40 H 6.544003 6.334314 4.961005 4.305877 0.000000 41 H 4.112140 4.802419 4.302584 4.959761 2.479378 42 H 2.678938 7.081667 8.486310 10.395741 8.888301 43 H 3.316437 6.049718 7.677445 9.786855 9.042410 41 42 43 41 H 0.000000 42 H 6.525196 0.000000 43 H 6.673739 1.782281 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149778 0.0583449 0.0552110 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4234415466 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-76523.chk" B after Tr= -0.000008 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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2807 117. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1461. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2849 1378. Error on total polarization charges = 0.00859 SCF Done: E(RAPF) = -1753.54146661 A.U. after 4 cycles NFock= 4 Conv=0.81D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000417 0.000000009 0.000000044 2 9 -0.000001157 -0.000000406 0.000000570 3 9 -0.000000716 0.000000028 -0.000000240 4 8 -0.000000220 0.000000005 -0.000000072 5 1 -0.000000237 -0.000000096 0.000000141 6 7 -0.000000989 0.000000155 -0.000000621 7 7 -0.000001017 0.000000149 -0.000000609 8 7 -0.000000709 0.000000175 -0.000000555 9 7 0.000000382 0.000000031 0.000000072 10 7 0.000001810 0.000000019 0.000000426 11 6 -0.000001174 0.000000166 -0.000000651 12 6 -0.000000701 0.000000183 -0.000000542 13 6 -0.000000447 0.000000170 -0.000000503 14 6 -0.000000342 0.000000019 -0.000000185 15 6 -0.000000672 -0.000000110 0.000000015 16 6 -0.000000804 -0.000000207 0.000000193 17 6 -0.000001044 -0.000000287 0.000000365 18 6 -0.000001182 -0.000000296 0.000000357 19 6 -0.000001121 -0.000000307 0.000000092 20 6 -0.000000846 -0.000000044 -0.000000044 21 6 -0.000000115 0.000000030 -0.000000113 22 6 0.000000186 0.000000016 0.000000047 23 6 0.000000745 0.000000033 0.000000166 24 6 0.000000693 0.000000027 0.000000130 25 6 0.000000938 0.000000025 0.000000200 26 6 0.000001264 0.000000039 0.000000253 27 6 0.000001495 -0.000000029 0.000000316 28 6 0.000001398 0.000000009 0.000000288 29 6 0.000001072 0.000000056 0.000000206 30 6 0.000000846 0.000000004 0.000000181 31 6 0.000001578 0.000000079 0.000000532 32 1 -0.000001430 0.000000148 -0.000000710 33 1 -0.000000481 0.000000174 -0.000000502 34 1 -0.000000677 -0.000000211 0.000000254 35 1 -0.000001390 -0.000000421 0.000000479 36 1 -0.000000208 0.000000056 -0.000000125 37 1 0.000000974 0.000000026 0.000000210 38 1 0.000001342 0.000000050 0.000000276 39 1 0.000001733 0.000000044 0.000000400 40 1 0.000000982 0.000000022 0.000000269 41 1 0.000000587 0.000000008 0.000000151 42 1 -0.000000529 0.000000211 -0.000000571 43 1 -0.000000235 0.000000253 -0.000000590 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001810 RMS 0.000000603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000130 RMS 0.000000015 Search for a local minimum. Step number 64 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 64 DE= 2.46D-11 DEPred=-1.96D-12 R=-1.25D+01 Trust test=-1.25D+01 RLast= 1.76D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00053 0.00320 0.00474 0.00568 0.00861 Eigenvalues --- 0.01193 0.01508 0.01533 0.01700 0.01786 Eigenvalues --- 0.01820 0.01881 0.01919 0.02025 0.02064 Eigenvalues --- 0.02067 0.02092 0.02127 0.02132 0.02168 Eigenvalues --- 0.02171 0.02176 0.02201 0.02209 0.02232 Eigenvalues --- 0.02303 0.02376 0.02412 0.02474 0.02514 Eigenvalues --- 0.02540 0.03920 0.04708 0.04797 0.05485 Eigenvalues --- 0.05848 0.06192 0.06563 0.07235 0.07379 Eigenvalues --- 0.07737 0.08354 0.09427 0.12138 0.12700 Eigenvalues --- 0.15161 0.15720 0.15866 0.15911 0.15957 Eigenvalues --- 0.15991 0.16004 0.16006 0.16033 0.16091 Eigenvalues --- 0.16244 0.16612 0.18842 0.20531 0.22038 Eigenvalues --- 0.22670 0.22965 0.23153 0.23547 0.23754 Eigenvalues --- 0.23913 0.24293 0.24461 0.24776 0.24944 Eigenvalues --- 0.25051 0.25187 0.25438 0.25813 0.26132 Eigenvalues --- 0.27325 0.28564 0.31844 0.33239 0.34271 Eigenvalues --- 0.34403 0.34714 0.34964 0.35207 0.35323 Eigenvalues --- 0.35355 0.35374 0.35447 0.35555 0.35757 Eigenvalues --- 0.35833 0.35943 0.36407 0.36733 0.39757 Eigenvalues --- 0.40360 0.40454 0.41275 0.41745 0.42396 Eigenvalues --- 0.42922 0.43605 0.44593 0.45486 0.45613 Eigenvalues --- 0.46293 0.46484 0.46727 0.46897 0.48769 Eigenvalues --- 0.49223 0.50410 0.51458 0.51801 0.52164 Eigenvalues --- 0.53340 0.54237 0.54337 0.55733 0.56860 Eigenvalues --- 0.59876 0.66282 1.26375 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-1.22717667D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.34689717D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000526 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35171 0.00000 0.00000 0.00000 0.00000 3.35171 R2 3.19143 0.00000 0.00000 0.00000 0.00000 3.19143 R3 2.54395 -0.00000 0.00000 -0.00000 -0.00000 2.54395 R4 2.58843 0.00000 0.00000 -0.00000 -0.00000 2.58843 R5 1.82715 0.00000 0.00000 0.00000 0.00000 1.82715 R6 2.66266 -0.00000 0.00000 -0.00000 -0.00000 2.66266 R7 2.56906 0.00000 0.00000 0.00000 0.00000 2.56906 R8 2.49480 0.00000 0.00000 0.00000 0.00000 2.49480 R9 2.55550 -0.00000 0.00000 -0.00000 -0.00000 2.55550 R10 2.49586 -0.00000 0.00000 0.00000 0.00000 2.49586 R11 2.54658 -0.00000 0.00000 -0.00000 -0.00000 2.54658 R12 2.72388 -0.00000 0.00000 -0.00000 -0.00000 2.72388 R13 2.53409 0.00000 0.00000 -0.00000 -0.00000 2.53409 R14 2.53330 -0.00000 0.00000 0.00000 0.00000 2.53330 R15 2.19714 -0.00000 0.00000 -0.00000 -0.00000 2.19714 R16 2.04410 0.00000 0.00000 0.00000 0.00000 2.04410 R17 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92773 -0.00000 0.00000 -0.00000 -0.00000 2.92773 R19 2.05594 0.00000 0.00000 0.00000 0.00000 2.05594 R20 2.06522 0.00000 0.00000 0.00000 0.00000 2.06522 R21 2.96134 0.00000 0.00000 0.00000 0.00000 2.96134 R22 2.79193 0.00000 0.00000 0.00000 0.00000 2.79193 R23 2.64311 0.00000 0.00000 0.00000 0.00000 2.64311 R24 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R25 2.62214 -0.00000 0.00000 -0.00000 -0.00000 2.62214 R26 2.04746 -0.00000 0.00000 -0.00000 -0.00000 2.04746 R27 2.64087 -0.00000 0.00000 -0.00000 -0.00000 2.64087 R28 2.60852 -0.00000 0.00000 -0.00000 -0.00000 2.60852 R29 2.05886 -0.00000 0.00000 -0.00000 -0.00000 2.05886 R30 2.58381 -0.00000 0.00000 -0.00000 -0.00000 2.58381 R31 2.61470 0.00000 0.00000 0.00000 0.00000 2.61470 R32 2.05049 0.00000 0.00000 0.00000 0.00000 2.05049 R33 2.64925 0.00000 0.00000 -0.00000 -0.00000 2.64925 R34 2.04380 0.00000 0.00000 0.00000 0.00000 2.04380 R35 2.78098 -0.00000 0.00000 0.00000 0.00000 2.78098 R36 2.64897 0.00000 0.00000 0.00000 0.00000 2.64897 R37 2.65011 0.00000 0.00000 0.00000 0.00000 2.65011 R38 2.61927 0.00000 0.00000 0.00000 0.00000 2.61927 R39 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R40 2.64884 0.00000 0.00000 0.00000 0.00000 2.64884 R41 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R42 2.64986 0.00000 0.00000 0.00000 0.00000 2.64986 R43 2.70227 0.00000 0.00000 0.00000 0.00000 2.70227 R44 2.61788 0.00000 0.00000 0.00000 0.00000 2.61788 R45 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R46 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 A1 1.55408 -0.00000 0.00000 -0.00000 -0.00000 1.55408 A2 1.90395 -0.00000 0.00000 -0.00000 -0.00000 1.90395 A3 1.78736 -0.00000 0.00000 -0.00000 -0.00000 1.78736 A4 1.78522 0.00000 0.00000 0.00000 0.00000 1.78522 A5 1.91534 0.00000 0.00000 -0.00000 -0.00000 1.91534 A6 2.11169 -0.00000 0.00000 -0.00000 -0.00000 2.11169 A7 2.25562 -0.00000 0.00000 0.00000 0.00000 2.25562 A8 1.95879 -0.00000 0.00000 0.00000 0.00000 1.95879 A9 2.01111 -0.00000 0.00000 -0.00000 -0.00000 2.01111 A10 2.15108 -0.00000 0.00000 -0.00000 -0.00000 2.15108 A11 2.12097 0.00000 0.00000 0.00000 0.00000 2.12097 A12 1.92573 0.00000 0.00000 0.00000 0.00000 1.92573 A13 2.21571 -0.00000 0.00000 -0.00000 -0.00000 2.21571 A14 2.14175 -0.00000 0.00000 0.00000 0.00000 2.14175 A15 1.96064 -0.00000 0.00000 -0.00000 -0.00000 1.96064 A16 1.87779 0.00000 0.00000 0.00000 0.00000 1.87779 A17 1.90825 0.00000 0.00000 0.00000 0.00000 1.90825 A18 1.92050 -0.00000 0.00000 -0.00000 -0.00000 1.92050 A19 1.88329 -0.00000 0.00000 -0.00000 -0.00000 1.88329 A20 1.91325 -0.00000 0.00000 -0.00000 -0.00000 1.91325 A21 1.83657 -0.00000 0.00000 0.00000 0.00000 1.83657 A22 1.95189 -0.00000 0.00000 -0.00000 -0.00000 1.95189 A23 1.95713 0.00000 0.00000 0.00000 0.00000 1.95713 A24 1.93242 0.00000 0.00000 0.00000 0.00000 1.93242 A25 1.93987 0.00000 0.00000 0.00000 0.00000 1.93987 A26 1.84811 -0.00000 0.00000 -0.00000 -0.00000 1.84811 A27 2.09260 0.00000 0.00000 -0.00000 -0.00000 2.09260 A28 2.12556 0.00000 0.00000 -0.00000 -0.00000 2.12556 A29 2.06365 -0.00000 0.00000 0.00000 0.00000 2.06365 A30 2.07796 -0.00000 0.00000 -0.00000 -0.00000 2.07796 A31 2.13509 0.00000 0.00000 0.00000 0.00000 2.13509 A32 2.06842 0.00000 0.00000 -0.00000 -0.00000 2.06842 A33 2.06561 -0.00000 0.00000 -0.00000 -0.00000 2.06561 A34 2.09008 -0.00000 0.00000 -0.00000 -0.00000 2.09008 A35 2.12604 0.00000 0.00000 0.00000 0.00000 2.12604 A36 2.06471 -0.00000 0.00000 -0.00000 -0.00000 2.06471 A37 2.06921 0.00000 0.00000 0.00000 0.00000 2.06921 A38 2.14753 0.00000 0.00000 0.00000 0.00000 2.14753 A39 2.09941 0.00000 0.00000 0.00000 0.00000 2.09941 A40 2.05638 0.00000 0.00000 0.00000 0.00000 2.05638 A41 2.09590 0.00000 0.00000 0.00000 0.00000 2.09590 A42 2.13015 -0.00000 0.00000 -0.00000 -0.00000 2.13015 A43 2.23128 0.00000 0.00000 0.00000 0.00000 2.23128 A44 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 A45 2.00983 -0.00000 0.00000 -0.00000 -0.00000 2.00982 A46 1.96597 0.00000 0.00000 0.00000 0.00000 1.96597 A47 2.19053 -0.00000 0.00000 0.00000 0.00000 2.19053 A48 2.12545 0.00000 0.00000 0.00000 0.00000 2.12545 A49 1.94827 -0.00000 0.00000 -0.00000 -0.00000 1.94827 A50 2.09913 -0.00000 0.00000 -0.00000 -0.00000 2.09913 A51 2.23575 0.00000 0.00000 0.00000 0.00000 2.23575 A52 1.99761 0.00000 0.00000 -0.00000 -0.00000 1.99761 A53 2.09658 -0.00000 0.00000 -0.00000 -0.00000 2.09658 A54 2.18894 0.00000 0.00000 0.00000 0.00000 2.18894 A55 2.12328 -0.00000 0.00000 0.00000 0.00000 2.12328 A56 2.08081 -0.00000 0.00000 -0.00000 -0.00000 2.08081 A57 2.07910 0.00000 0.00000 -0.00000 -0.00000 2.07910 A58 2.10587 0.00000 0.00000 0.00000 0.00000 2.10587 A59 2.10805 -0.00000 0.00000 0.00000 0.00000 2.10805 A60 2.06926 -0.00000 0.00000 -0.00000 -0.00000 2.06926 A61 2.08989 -0.00000 0.00000 0.00000 0.00000 2.08989 A62 2.09968 0.00000 0.00000 0.00000 0.00000 2.09968 A63 2.09362 -0.00000 0.00000 -0.00000 -0.00000 2.09362 A64 2.09562 -0.00000 0.00000 -0.00000 -0.00000 2.09562 A65 2.09272 0.00000 0.00000 0.00000 0.00000 2.09272 A66 2.09485 0.00000 0.00000 0.00000 0.00000 2.09485 A67 2.08939 -0.00000 0.00000 0.00000 0.00000 2.08939 A68 2.09326 -0.00000 0.00000 -0.00000 -0.00000 2.09326 A69 2.10054 0.00000 0.00000 0.00000 0.00000 2.10054 A70 2.10651 0.00000 0.00000 0.00000 0.00000 2.10651 A71 2.07810 -0.00000 0.00000 -0.00000 -0.00000 2.07810 A72 2.09858 -0.00000 0.00000 -0.00000 -0.00000 2.09858 A73 3.14116 0.00000 0.00000 -0.00000 -0.00000 3.14116 A74 3.14140 -0.00000 0.00000 0.00000 0.00000 3.14140 D1 -0.00601 0.00000 0.00000 0.00000 0.00000 -0.00601 D2 3.08279 0.00000 0.00000 0.00000 0.00000 3.08279 D3 0.00033 -0.00000 0.00000 0.00000 0.00000 0.00033 D4 3.13428 -0.00000 0.00000 0.00000 0.00000 3.13428 D5 -2.88653 -0.00000 0.00000 0.00000 0.00000 -2.88653 D6 -0.78743 0.00000 0.00000 0.00000 0.00000 -0.78743 D7 1.28560 -0.00000 0.00000 -0.00000 -0.00000 1.28560 D8 0.00247 0.00000 0.00000 0.00000 0.00000 0.00247 D9 3.13680 0.00000 0.00000 0.00000 0.00000 3.13680 D10 -0.00473 -0.00000 0.00000 -0.00000 -0.00000 -0.00473 D11 3.13787 -0.00000 0.00000 -0.00000 -0.00000 3.13787 D12 -0.00371 -0.00000 0.00000 -0.00000 -0.00000 -0.00371 D13 -3.11325 0.00000 0.00000 0.00000 0.00000 -3.11325 D14 0.00075 0.00000 0.00000 -0.00000 -0.00000 0.00075 D15 -3.13372 0.00000 0.00000 0.00000 0.00000 -3.13372 D16 0.00561 0.00000 0.00000 0.00000 0.00000 0.00561 D17 -3.13694 0.00000 0.00000 0.00000 0.00000 -3.13694 D18 3.11173 -0.00000 0.00000 -0.00000 -0.00000 3.11173 D19 -0.03082 -0.00000 0.00000 -0.00000 -0.00000 -0.03082 D20 1.78401 -0.00000 0.00000 -0.00000 -0.00000 1.78401 D21 -0.33228 0.00000 0.00000 -0.00000 -0.00000 -0.33228 D22 -2.40893 -0.00000 0.00000 -0.00000 -0.00000 -2.40893 D23 -1.31864 -0.00000 0.00000 -0.00000 -0.00000 -1.31864 D24 2.84826 0.00000 0.00000 -0.00000 -0.00000 2.84826 D25 0.77161 -0.00000 0.00000 -0.00000 -0.00000 0.77161 D26 0.01022 -0.00000 0.00000 -0.00000 -0.00000 0.01022 D27 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D82 -3.06880 -0.00000 0.00000 -0.00001 -0.00001 -3.06881 D83 -3.13895 0.00000 0.00000 -0.00000 -0.00000 -3.13895 D84 0.00805 -0.00000 0.00000 -0.00000 -0.00000 0.00805 D85 0.00263 0.00000 0.00000 -0.00000 -0.00000 0.00263 D86 -3.13355 -0.00000 0.00000 -0.00000 -0.00000 -3.13356 D87 3.13923 0.00000 0.00000 0.00000 0.00000 3.13923 D88 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D89 -0.00236 0.00000 0.00000 0.00000 0.00000 -0.00236 D90 3.14038 -0.00000 0.00000 0.00000 0.00000 3.14038 D91 -0.00097 -0.00000 0.00000 0.00000 0.00000 -0.00097 D92 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D93 3.13534 0.00000 0.00000 0.00000 0.00000 3.13534 D94 -0.00444 0.00000 0.00000 0.00000 0.00000 -0.00444 D95 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D96 3.14129 0.00000 0.00000 -0.00000 -0.00000 3.14129 D97 3.13878 0.00000 0.00000 0.00000 0.00000 3.13878 D98 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D99 0.00127 0.00000 0.00000 -0.00000 -0.00000 0.00127 D100 -3.14101 0.00000 0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D102 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D103 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D104 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D105 -3.14048 -0.00000 0.00000 -0.00000 -0.00000 -3.14048 D106 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000033 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.522018D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189145 5.348774 7.722805 2 9 0 -0.345441 7.423350 1.452422 3 9 0 2.948260 10.165692 4.809970 4 8 0 2.718555 5.927426 5.037922 5 1 0 1.770823 5.741458 4.992162 6 7 0 5.181582 6.079643 1.631556 7 7 0 4.919062 8.144144 2.521554 8 7 0 4.750294 7.192616 3.467520 9 7 0 1.878820 7.720680 8.749004 10 7 0 -0.095709 9.158469 15.950896 11 6 0 5.175227 7.425991 1.443121 12 6 0 4.906191 5.971976 2.918210 13 6 0 4.411845 7.545800 4.823393 14 6 0 2.910790 7.319998 5.133461 15 6 0 2.010851 8.103645 4.117720 16 6 0 1.194629 7.402357 3.224265 17 6 0 0.434498 8.112675 2.306110 18 6 0 0.408988 9.509885 2.294832 19 6 0 1.248536 10.186693 3.156520 20 6 0 2.045470 9.496285 4.026996 21 6 0 2.558675 7.840119 6.470724 22 6 0 2.200630 7.117793 7.595230 23 6 0 1.755495 5.497122 9.348260 24 6 0 1.636431 6.840595 9.730745 25 6 0 1.267197 7.315451 11.073829 26 6 0 1.078042 6.427458 12.141850 27 6 0 0.727377 6.897144 13.397872 28 6 0 0.560991 8.273580 13.604074 29 6 0 0.750054 9.170873 12.543220 30 6 0 1.100108 8.690666 11.291826 31 6 0 0.198889 8.761906 14.898393 32 1 0 5.370837 7.891895 0.486709 33 1 0 4.811344 5.059007 3.487814 34 1 0 1.176823 6.319818 3.183109 35 1 0 -0.311590 10.012452 1.650466 36 1 0 2.570869 8.917493 6.599152 37 1 0 1.598840 4.614574 9.953468 38 1 0 1.207527 5.359280 12.005218 39 1 0 0.583248 6.205095 14.220243 40 1 0 0.621264 10.235514 12.705363 41 1 0 1.247743 9.376702 10.465435 42 1 0 4.667944 8.593812 4.963850 43 1 0 4.993846 6.930092 5.513713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.074298 0.000000 3 F 5.680102 5.444449 0.000000 4 O 2.797090 4.947895 4.250603 0.000000 5 H 2.790270 4.453884 4.581854 0.966889 0.000000 6 N 6.825846 5.690836 5.637893 4.206305 4.800138 7 N 6.505348 5.420109 3.634221 4.011008 4.667785 8 N 5.297800 5.484557 3.726752 2.862662 3.647964 9 N 2.602946 7.633862 4.757916 4.206311 4.247687 10 N 9.350712 14.604066 11.593122 11.724023 11.629865 11 C 7.257131 5.520676 4.878628 4.604729 5.198395 12 C 5.554715 5.642221 4.999950 3.046460 3.766291 13 C 4.263087 5.831826 3.001016 2.352103 3.202987 14 C 3.333346 4.915666 2.864266 1.409021 1.952250 15 C 4.540677 3.621978 2.368539 2.466485 2.530255 16 C 5.044118 2.347698 3.636715 2.790541 2.493199 17 C 6.329181 1.346201 4.099170 4.177922 3.824044 18 C 7.067298 2.373278 3.633717 5.068793 4.830241 19 C 6.718717 3.616736 2.371370 4.882825 4.837610 20 C 5.557112 4.079454 1.369738 3.769850 3.886605 21 C 2.812660 5.812998 2.884124 2.395178 2.685374 22 C 1.773651 6.656570 4.195987 2.867934 2.975734 23 C 1.688834 8.394554 6.619237 4.437528 4.362972 24 C 2.561805 8.532177 6.082038 4.901781 4.866244 25 C 3.993390 9.756214 7.084192 6.361228 6.302203 26 C 4.682528 10.829680 8.439702 7.308017 7.215856 27 C 6.061402 12.005065 9.453453 8.648347 8.548704 28 C 6.767178 12.215038 9.306740 9.139939 9.057613 29 C 6.317897 11.280946 8.100921 8.409782 8.355916 30 C 5.009207 10.025446 6.899697 7.026107 6.988093 31 C 8.191437 13.523393 10.550163 10.564652 10.475089 32 H 8.303717 5.816181 5.452487 5.622035 6.154965 33 H 4.989493 6.027053 5.594409 2.745315 3.460285 34 H 4.751480 2.555454 4.536012 2.443612 1.989977 35 H 8.054617 2.596886 4.542308 6.110979 5.809023 36 H 3.760860 6.101324 2.213955 3.376352 3.648244 37 H 2.421439 9.161726 7.687093 5.209600 5.090580 38 H 4.393489 10.864327 8.826287 7.151868 7.046015 39 H 6.747510 12.859388 10.480117 9.431419 9.315728 40 H 7.152927 11.639221 8.231465 9.041455 9.000639 41 H 4.963110 9.358858 5.958065 6.596870 6.591307 42 H 4.928139 6.231704 2.334909 3.303819 4.065715 43 H 3.904741 6.726468 3.892144 2.531534 3.474585 6 7 8 9 10 6 N 0.000000 7 N 2.263444 0.000000 8 N 2.189859 1.352310 0.000000 9 N 8.016191 6.942876 6.034757 0.000000 10 N 15.568316 14.370943 13.534511 7.604817 0.000000 11 C 1.359486 1.320751 2.081640 8.020540 15.532539 12 C 1.320194 2.208125 1.347593 6.798610 14.318647 13 C 3.595822 2.431820 1.441415 4.675171 12.113631 14 C 4.354115 3.396238 2.485027 3.781224 11.376990 15 C 4.509006 3.317692 2.959271 4.648966 12.065417 16 C 4.492448 3.862053 3.570142 5.576037 12.911856 17 C 5.207980 4.489847 4.563056 6.614425 13.695072 18 C 5.914741 4.717778 5.058842 6.856967 13.669905 19 C 5.887464 4.248288 4.617741 6.144457 12.905824 20 C 5.219844 3.514565 3.596662 5.047564 12.119330 21 C 5.778968 4.610836 3.773816 2.380552 9.932646 22 C 6.747536 5.846833 4.852254 1.340981 8.902510 23 C 8.463151 7.976139 6.813708 2.306193 7.773495 24 C 8.873782 8.027910 7.003431 1.340566 6.860257 25 C 10.295929 9.336180 8.366779 2.437848 5.388878 26 C 11.288326 10.500026 9.450656 3.718208 4.831660 27 C 12.607714 11.722607 10.718351 4.859630 3.508417 28 C 13.019386 11.909315 11.021273 5.061035 2.592654 29 C 12.176147 10.902687 10.113542 4.215832 3.511086 30 C 10.807251 9.581271 8.762863 2.830761 4.832779 31 C 14.423271 13.260762 12.403339 6.459203 1.162675 32 H 2.151918 2.099601 3.123988 8.971567 16.450788 33 H 2.150458 3.234708 2.134578 6.585159 14.007611 34 H 4.301523 4.215469 3.689493 5.782249 13.141296 35 H 6.755907 5.622196 6.072547 7.774275 14.327532 36 H 6.288579 4.768530 4.187148 2.556004 9.727478 37 H 9.178055 8.872152 7.658033 3.343205 7.712821 38 H 11.132156 10.557975 9.423619 4.077962 5.630332 39 H 13.402816 12.626105 11.574132 5.823226 3.489779 40 H 12.676631 11.249661 10.566261 4.853721 3.493932 41 H 10.216805 8.837591 8.124586 2.467144 5.651794 42 H 4.205836 2.496011 2.051618 4.782151 11.988595 43 H 3.978650 3.229943 2.077292 4.560211 11.823875 11 12 13 14 15 11 C 0.000000 12 C 2.088643 0.000000 13 C 3.467470 2.520123 0.000000 14 C 4.330995 3.272022 1.549288 0.000000 15 C 4.198330 3.790229 2.563969 1.567075 0.000000 16 C 4.360985 3.989405 3.595589 2.568467 1.398672 17 C 4.867319 4.995328 4.741028 3.841130 2.401438 18 C 5.271154 5.755888 5.125828 4.371778 2.804710 19 C 5.096677 5.585613 4.445144 3.858669 2.417461 20 C 4.556084 4.672674 3.168338 2.590226 1.396021 21 C 5.682838 4.649855 2.496911 1.477424 2.430265 22 C 6.840443 5.523357 3.571518 2.570120 3.619530 23 C 8.826456 7.176204 5.632734 4.735199 5.849591 24 C 9.030530 7.606343 5.681755 4.794667 5.765547 25 C 10.394011 9.031131 7.000702 6.163553 7.040009 26 C 11.499861 9.996886 8.119406 7.298843 8.250236 27 C 12.766327 11.319970 9.355092 8.558421 9.445854 28 C 13.034506 11.762901 9.615565 8.842067 9.598014 29 C 12.076380 10.961169 8.697431 7.937193 8.585897 30 C 10.733265 9.591401 7.356558 6.563745 7.255469 31 C 14.408086 13.170694 10.987881 10.236571 10.951686 32 H 1.081690 3.132760 4.454916 5.288781 4.951625 33 H 3.148936 1.080258 2.850879 3.381174 4.184419 34 H 4.498712 3.754910 3.828698 2.794795 2.179711 35 H 6.069425 6.719959 6.201828 5.455666 3.889038 36 H 5.965896 5.261096 2.902422 2.194490 2.670856 37 H 9.649902 7.891512 6.543909 5.680932 6.811705 38 H 11.470477 9.830017 8.162545 7.346194 8.389845 39 H 13.632011 12.102815 10.235060 9.446167 10.378031 40 H 12.468765 11.503335 9.150329 8.430650 8.956753 41 H 10.031577 9.051906 6.722825 5.951949 6.518933 42 H 3.743885 3.333981 1.087955 2.176915 2.831315 43 H 4.104697 2.768087 1.092869 2.153076 3.496324 16 17 18 19 20 16 C 0.000000 17 C 1.387574 0.000000 18 C 2.433671 1.397488 0.000000 19 C 2.785682 2.384828 1.380369 0.000000 20 C 2.398508 2.733324 2.382992 1.367295 0.000000 21 C 3.548486 4.682994 4.984712 4.266945 2.996344 22 C 4.494257 5.664257 6.084924 5.479669 4.291106 23 C 6.437996 7.627452 8.225946 7.783747 6.662825 24 C 6.545612 7.628108 7.995281 7.386965 6.304978 25 C 7.850380 8.843181 9.089711 8.421885 7.417520 26 C 8.971473 9.999795 10.339862 9.741512 8.729517 27 C 10.196854 11.162010 11.410753 10.769309 9.813573 28 C 10.435562 11.299818 11.377632 10.643500 9.768271 29 C 9.495694 10.296494 10.259664 9.454655 8.620328 30 C 8.170325 9.028854 9.060610 8.273048 7.370243 31 C 11.795131 12.611210 12.627484 11.874483 11.051536 32 H 5.017427 5.265587 5.523328 5.421010 5.115248 33 H 4.317565 5.466086 6.372932 6.252721 5.256445 34 H 1.083467 2.129439 3.399285 3.867631 3.399505 35 H 3.399725 2.143750 1.089501 2.175443 3.386746 36 H 3.947091 4.862307 4.853023 3.900147 2.688314 37 H 7.295018 8.489670 9.167034 8.796006 7.691141 38 H 9.015512 10.111947 10.590410 10.079933 9.026018 39 H 11.077850 12.066796 12.376083 11.777168 10.810750 40 H 9.911950 10.615357 10.437948 9.569548 8.825468 41 H 7.505691 8.296609 8.214621 7.353660 6.488772 42 H 4.063205 5.021668 5.108968 4.182829 2.927375 43 H 4.460790 5.698673 6.167451 5.494466 4.181937 21 22 23 24 25 21 C 0.000000 22 C 1.383641 0.000000 23 C 3.796701 2.428545 0.000000 24 C 3.532324 2.226114 1.401924 0.000000 25 C 4.809549 3.607079 2.553888 1.471631 0.000000 26 C 6.029059 4.733764 3.021360 2.509165 1.401777 27 C 7.226910 5.990811 4.406410 3.778544 2.422305 28 C 7.420465 6.334861 5.219915 4.267633 2.796226 29 C 6.474350 5.549947 4.971431 3.758440 2.422630 30 C 5.108215 4.165321 3.795484 2.479390 1.402376 31 C 8.800220 7.748952 6.624637 5.697591 4.226204 32 H 6.612063 7.821798 9.865735 10.025129 11.369224 33 H 4.659062 5.284439 6.623819 7.226916 8.671802 34 H 3.876757 4.599104 6.246661 6.584374 7.953799 35 H 6.016007 7.073225 9.160625 8.896424 9.928048 36 H 1.085070 2.090016 4.463335 3.872151 4.928370 37 H 4.843028 3.491353 1.081531 2.237451 2.942776 38 H 6.213758 4.850425 2.716376 2.747996 2.167407 39 H 8.162760 6.880389 5.060792 4.654960 3.405965 40 H 6.954294 6.190965 5.916839 4.626488 3.406744 41 H 4.476309 3.774750 4.069033 2.668836 2.149251 42 H 2.699582 3.897491 6.106955 5.914992 7.108526 43 H 2.770212 3.488553 5.219585 5.391067 6.704573 26 27 28 29 30 26 C 0.000000 27 C 1.386059 0.000000 28 C 2.411142 1.401706 0.000000 29 C 2.791952 2.429154 1.402245 0.000000 30 C 2.417672 2.791250 2.410622 1.385324 0.000000 31 C 3.717672 2.451163 1.429980 2.453136 3.718145 32 H 12.506598 13.756794 13.976608 12.974855 11.645931 33 H 9.523788 10.875053 11.434059 10.742527 9.373623 34 H 8.959932 10.240932 10.620403 9.793994 8.448556 35 H 11.173736 12.197792 12.110896 10.976676 9.833403 36 H 6.257021 7.328224 7.315953 6.221857 4.922984 37 H 2.889082 4.222972 5.271847 5.309153 4.319081 38 H 1.084639 2.129567 3.386369 3.876464 3.408607 39 H 2.148019 1.084435 2.158423 3.411169 3.875672 40 H 3.876529 3.411091 2.158819 1.084591 2.148007 41 H 3.396646 3.875329 3.396993 2.146451 1.084142 42 H 8.312892 9.462530 9.571995 8.551591 7.265130 43 H 7.714815 8.964586 9.322505 8.511453 7.186612 31 32 33 34 35 31 C 0.000000 32 H 15.336317 0.000000 33 H 12.852530 4.164724 0.000000 34 H 12.006999 5.227978 3.859045 0.000000 35 H 13.316606 6.175845 7.359138 4.266135 0.000000 36 H 8.632954 6.801002 5.439491 4.512275 5.830694 37 H 6.603976 10.704594 7.233421 6.994549 10.085963 38 H 4.578829 12.506932 9.253315 8.874300 11.453410 39 H 2.672994 14.641594 11.592039 11.053680 13.164193 40 H 2.675687 13.317151 11.371729 10.310900 11.096428 41 H 4.596650 10.898602 8.945889 7.898218 8.974373 42 H 10.894763 4.586015 3.833288 4.531006 6.147098 43 H 10.696699 5.132052 2.763790 4.513736 7.250742 36 37 38 39 40 36 H 0.000000 37 H 5.541785 0.000000 38 H 6.614010 2.217519 0.000000 39 H 8.329992 4.665464 2.451829 0.000000 40 H 6.544002 6.334315 4.961005 4.305877 0.000000 41 H 4.112138 4.802420 4.302584 4.959761 2.479378 42 H 2.678938 7.081668 8.486316 10.395746 8.888298 43 H 3.316437 6.049720 7.677454 9.786862 9.042407 41 42 43 41 H 0.000000 42 H 6.525192 0.000000 43 H 6.673734 1.782281 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149777 0.0583449 0.0552110 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4234442959 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-76523.chk" B after Tr= 0.000007 -0.000004 0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2685. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2863 135. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2685. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2531 1386. Error on total polarization charges = 0.00859 SCF Done: E(RAPF) = -1753.54146661 A.U. after 4 cycles NFock= 4 Conv=0.42D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000000039 0.000000076 2 9 -0.000001179 -0.000000432 0.000000536 3 9 -0.000000727 0.000000017 -0.000000242 4 8 -0.000000240 0.000000003 -0.000000074 5 1 -0.000000217 -0.000000097 0.000000139 6 7 -0.000000995 0.000000175 -0.000000609 7 7 -0.000001013 0.000000172 -0.000000628 8 7 -0.000000709 0.000000167 -0.000000545 9 7 0.000000391 0.000000037 0.000000059 10 7 0.000001802 0.000000030 0.000000455 11 6 -0.000001169 0.000000144 -0.000000651 12 6 -0.000000694 0.000000161 -0.000000564 13 6 -0.000000461 0.000000178 -0.000000473 14 6 -0.000000370 0.000000041 -0.000000155 15 6 -0.000000655 -0.000000091 0.000000027 16 6 -0.000000768 -0.000000208 0.000000231 17 6 -0.000001065 -0.000000322 0.000000361 18 6 -0.000001206 -0.000000303 0.000000320 19 6 -0.000001072 -0.000000201 0.000000142 20 6 -0.000000836 -0.000000109 -0.000000040 21 6 -0.000000121 0.000000023 -0.000000096 22 6 0.000000207 0.000000020 -0.000000024 23 6 0.000000753 0.000000027 0.000000139 24 6 0.000000686 0.000000005 0.000000156 25 6 0.000000934 0.000000031 0.000000210 26 6 0.000001264 0.000000043 0.000000268 27 6 0.000001485 0.000000073 0.000000347 28 6 0.000001385 0.000000024 0.000000335 29 6 0.000001051 0.000000004 0.000000288 30 6 0.000000835 0.000000008 0.000000206 31 6 0.000001633 0.000000005 0.000000336 32 1 -0.000001431 0.000000149 -0.000000703 33 1 -0.000000482 0.000000180 -0.000000499 34 1 -0.000000681 -0.000000211 0.000000254 35 1 -0.000001405 -0.000000413 0.000000463 36 1 -0.000000206 0.000000029 -0.000000127 37 1 0.000000976 0.000000033 0.000000207 38 1 0.000001353 0.000000050 0.000000275 39 1 0.000001748 0.000000052 0.000000381 40 1 0.000000976 -0.000000000 0.000000255 41 1 0.000000577 0.000000010 0.000000142 42 1 -0.000000526 0.000000203 -0.000000577 43 1 -0.000000233 0.000000255 -0.000000599 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001802 RMS 0.000000603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000053 RMS 0.000000012 Search for a local minimum. Step number 65 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 65 Trust test= 0.00D+00 RLast= 1.61D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00058 0.00302 0.00477 0.00572 0.00853 Eigenvalues --- 0.01194 0.01510 0.01532 0.01698 0.01786 Eigenvalues --- 0.01820 0.01882 0.01904 0.02026 0.02064 Eigenvalues --- 0.02066 0.02084 0.02127 0.02132 0.02169 Eigenvalues --- 0.02171 0.02178 0.02201 0.02208 0.02253 Eigenvalues --- 0.02302 0.02374 0.02410 0.02472 0.02514 Eigenvalues --- 0.02538 0.03928 0.04707 0.04793 0.05490 Eigenvalues --- 0.05834 0.06285 0.06557 0.07191 0.07378 Eigenvalues --- 0.07737 0.08353 0.09413 0.12119 0.12692 Eigenvalues --- 0.15158 0.15738 0.15829 0.15909 0.15955 Eigenvalues --- 0.15990 0.16004 0.16006 0.16033 0.16088 Eigenvalues --- 0.16246 0.16600 0.18758 0.20808 0.22037 Eigenvalues --- 0.22666 0.22950 0.23132 0.23554 0.23750 Eigenvalues --- 0.23893 0.24276 0.24459 0.24749 0.24952 Eigenvalues --- 0.25054 0.25188 0.25435 0.25815 0.26128 Eigenvalues --- 0.27300 0.28567 0.31828 0.33268 0.34236 Eigenvalues --- 0.34398 0.34717 0.34965 0.35207 0.35322 Eigenvalues --- 0.35357 0.35382 0.35447 0.35555 0.35751 Eigenvalues --- 0.35833 0.35951 0.36403 0.36741 0.39771 Eigenvalues --- 0.40275 0.40936 0.41299 0.41819 0.42406 Eigenvalues --- 0.42941 0.43654 0.44563 0.45487 0.45603 Eigenvalues --- 0.46341 0.46478 0.46709 0.46882 0.48773 Eigenvalues --- 0.49246 0.50430 0.51475 0.51810 0.52182 Eigenvalues --- 0.53318 0.54231 0.54416 0.55707 0.56809 Eigenvalues --- 0.59846 0.66174 1.26404 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-3.68649824D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.76588109D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004897 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35171 -0.00000 0.00000 0.00000 0.00000 3.35171 R2 3.19143 -0.00000 0.00000 -0.00000 -0.00000 3.19143 R3 2.54395 0.00000 0.00000 0.00000 0.00000 2.54395 R4 2.58843 0.00000 0.00000 0.00000 0.00000 2.58843 R5 1.82715 -0.00000 0.00000 0.00000 0.00000 1.82716 R6 2.66266 0.00000 0.00000 0.00000 0.00000 2.66266 R7 2.56906 -0.00000 0.00000 -0.00000 -0.00000 2.56906 R8 2.49480 -0.00000 0.00000 -0.00000 -0.00000 2.49480 R9 2.55550 0.00000 0.00000 0.00000 0.00000 2.55550 R10 2.49586 0.00000 0.00000 -0.00000 -0.00000 2.49586 R11 2.54658 0.00000 0.00000 0.00000 0.00000 2.54658 R12 2.72388 0.00000 0.00000 -0.00000 -0.00000 2.72388 R13 2.53409 0.00000 0.00000 0.00000 0.00000 2.53409 R14 2.53330 0.00000 0.00000 -0.00000 -0.00000 2.53330 R15 2.19714 0.00000 0.00000 -0.00000 -0.00000 2.19714 R16 2.04410 -0.00000 0.00000 -0.00000 -0.00000 2.04410 R17 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92773 -0.00000 0.00000 0.00000 0.00000 2.92773 R19 2.05594 -0.00000 0.00000 0.00000 0.00000 2.05594 R20 2.06522 0.00000 0.00000 -0.00000 -0.00000 2.06522 R21 2.96134 -0.00000 0.00000 -0.00000 -0.00000 2.96134 R22 2.79193 -0.00000 0.00000 0.00000 0.00000 2.79193 R23 2.64311 -0.00000 0.00000 -0.00000 -0.00000 2.64311 R24 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R25 2.62214 0.00000 0.00000 0.00000 0.00000 2.62214 R26 2.04746 -0.00000 0.00000 -0.00000 -0.00000 2.04746 R27 2.64087 0.00000 0.00000 -0.00000 -0.00000 2.64087 R28 2.60852 0.00000 0.00000 0.00000 0.00000 2.60852 R29 2.05886 0.00000 0.00000 0.00000 0.00000 2.05886 R30 2.58381 -0.00000 0.00000 -0.00000 -0.00000 2.58381 R31 2.61470 -0.00000 0.00000 -0.00000 -0.00000 2.61470 R32 2.05049 -0.00000 0.00000 -0.00000 -0.00000 2.05049 R33 2.64925 -0.00000 0.00000 -0.00000 -0.00000 2.64925 R34 2.04380 -0.00000 0.00000 -0.00000 -0.00000 2.04380 R35 2.78098 -0.00000 0.00000 -0.00000 -0.00000 2.78098 R36 2.64897 -0.00000 0.00000 -0.00000 -0.00000 2.64897 R37 2.65011 -0.00000 0.00000 -0.00000 -0.00000 2.65011 R38 2.61927 -0.00000 0.00000 0.00000 0.00000 2.61927 R39 2.04967 -0.00000 0.00000 0.00000 0.00000 2.04967 R40 2.64884 -0.00000 0.00000 -0.00000 -0.00000 2.64884 R41 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 R42 2.64986 -0.00000 0.00000 -0.00000 -0.00000 2.64986 R43 2.70227 -0.00000 0.00000 -0.00000 -0.00000 2.70227 R44 2.61788 -0.00000 0.00000 0.00000 0.00000 2.61788 R45 2.04958 -0.00000 0.00000 0.00000 0.00000 2.04958 R46 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 A1 1.55408 0.00000 0.00000 -0.00000 -0.00000 1.55408 A2 1.90395 0.00000 0.00000 -0.00000 -0.00000 1.90395 A3 1.78736 0.00000 0.00000 0.00000 0.00000 1.78736 A4 1.78522 -0.00000 0.00000 0.00000 0.00000 1.78522 A5 1.91534 -0.00000 0.00000 -0.00000 -0.00000 1.91534 A6 2.11169 0.00000 0.00000 0.00000 0.00000 2.11169 A7 2.25562 -0.00000 0.00000 -0.00000 -0.00000 2.25562 A8 1.95879 -0.00000 0.00000 -0.00000 -0.00000 1.95879 A9 2.01111 0.00000 0.00000 -0.00000 -0.00000 2.01111 A10 2.15108 -0.00000 0.00000 0.00000 0.00000 2.15108 A11 2.12097 -0.00000 0.00000 0.00000 0.00000 2.12097 A12 1.92573 -0.00000 0.00000 -0.00000 -0.00000 1.92573 A13 2.21571 0.00000 0.00000 0.00000 0.00000 2.21571 A14 2.14175 -0.00000 0.00000 -0.00000 -0.00000 2.14175 A15 1.96064 0.00000 0.00000 0.00000 0.00000 1.96064 A16 1.87779 0.00000 0.00000 0.00000 0.00000 1.87779 A17 1.90825 -0.00000 0.00000 -0.00000 -0.00000 1.90825 A18 1.92050 0.00000 0.00000 -0.00000 -0.00000 1.92050 A19 1.88329 -0.00000 0.00000 0.00000 0.00000 1.88329 A20 1.91325 -0.00000 0.00000 0.00000 0.00000 1.91325 A21 1.83657 -0.00000 0.00000 -0.00000 -0.00000 1.83657 A22 1.95189 0.00000 0.00000 -0.00000 -0.00000 1.95189 A23 1.95713 -0.00000 0.00000 -0.00000 -0.00000 1.95713 A24 1.93242 -0.00000 0.00000 -0.00000 -0.00000 1.93242 A25 1.93987 0.00000 0.00000 -0.00000 -0.00000 1.93987 A26 1.84811 -0.00000 0.00000 0.00000 0.00000 1.84811 A27 2.09260 0.00000 0.00000 -0.00000 -0.00000 2.09260 A28 2.12556 -0.00000 0.00000 0.00000 0.00000 2.12556 A29 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 A30 2.07796 -0.00000 0.00000 -0.00000 -0.00000 2.07796 A31 2.13509 0.00000 0.00000 -0.00000 -0.00000 2.13509 A32 2.06842 0.00000 0.00000 0.00000 0.00000 2.06842 A33 2.06561 0.00000 0.00000 0.00000 0.00000 2.06561 A34 2.09008 0.00000 0.00000 -0.00000 -0.00000 2.09008 A35 2.12604 -0.00000 0.00000 0.00000 0.00000 2.12604 A36 2.06471 -0.00000 0.00000 -0.00000 -0.00000 2.06471 A37 2.06921 -0.00000 0.00000 0.00000 0.00000 2.06921 A38 2.14753 0.00000 0.00000 0.00000 0.00000 2.14753 A39 2.09941 -0.00000 0.00000 0.00000 0.00000 2.09941 A40 2.05638 -0.00000 0.00000 -0.00000 -0.00000 2.05638 A41 2.09590 0.00000 0.00000 -0.00000 -0.00000 2.09590 A42 2.13015 0.00000 0.00000 0.00000 0.00000 2.13015 A43 2.23128 -0.00000 0.00000 -0.00000 -0.00000 2.23128 A44 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 A45 2.00982 0.00000 0.00000 0.00000 0.00000 2.00983 A46 1.96597 -0.00000 0.00000 0.00000 0.00000 1.96597 A47 2.19053 -0.00000 0.00000 -0.00000 -0.00000 2.19053 A48 2.12545 0.00000 0.00000 0.00000 0.00000 2.12545 A49 1.94827 0.00000 0.00000 -0.00000 -0.00000 1.94827 A50 2.09913 -0.00000 0.00000 0.00000 0.00000 2.09913 A51 2.23575 -0.00000 0.00000 -0.00000 -0.00000 2.23575 A52 1.99761 -0.00000 0.00000 0.00000 0.00000 1.99761 A53 2.09658 -0.00000 0.00000 0.00000 0.00000 2.09658 A54 2.18894 0.00000 0.00000 -0.00000 -0.00000 2.18894 A55 2.12328 0.00000 0.00000 -0.00000 -0.00000 2.12328 A56 2.08081 0.00000 0.00000 0.00000 0.00000 2.08081 A57 2.07910 -0.00000 0.00000 0.00000 0.00000 2.07910 A58 2.10587 -0.00000 0.00000 -0.00000 -0.00000 2.10587 A59 2.10805 0.00000 0.00000 -0.00000 -0.00000 2.10805 A60 2.06926 0.00000 0.00000 0.00000 0.00000 2.06926 A61 2.08989 0.00000 0.00000 -0.00000 -0.00000 2.08989 A62 2.09968 -0.00000 0.00000 0.00000 0.00000 2.09968 A63 2.09362 0.00000 0.00000 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0.00247 -0.00000 0.00000 -0.00000 -0.00000 0.00247 D9 3.13680 -0.00000 0.00000 -0.00000 -0.00000 3.13680 D10 -0.00473 0.00000 0.00000 0.00000 0.00000 -0.00473 D11 3.13787 0.00000 0.00000 -0.00000 -0.00000 3.13787 D12 -0.00371 -0.00000 0.00000 0.00000 0.00000 -0.00371 D13 -3.11325 -0.00000 0.00000 -0.00000 -0.00000 -3.11325 D14 0.00075 0.00000 0.00000 -0.00000 -0.00000 0.00075 D15 -3.13372 0.00000 0.00000 -0.00000 -0.00000 -3.13372 D16 0.00561 0.00000 0.00000 -0.00000 -0.00000 0.00561 D17 -3.13694 0.00000 0.00000 -0.00000 -0.00000 -3.13694 D18 3.11173 0.00000 0.00000 0.00000 0.00000 3.11173 D19 -0.03082 0.00000 0.00000 0.00000 0.00000 -0.03082 D20 1.78401 0.00000 0.00000 0.00000 0.00000 1.78401 D21 -0.33228 -0.00000 0.00000 0.00000 0.00000 -0.33228 D22 -2.40893 0.00000 0.00000 0.00000 0.00000 -2.40893 D23 -1.31864 0.00000 0.00000 -0.00000 -0.00000 -1.31864 D24 2.84826 -0.00000 0.00000 -0.00000 -0.00000 2.84826 D25 0.77161 0.00000 0.00000 -0.00000 -0.00000 0.77161 D26 0.01022 0.00000 0.00000 0.00000 0.00000 0.01023 D27 -3.08082 0.00000 0.00000 0.00000 0.00000 -3.08082 D28 -0.01016 -0.00000 0.00000 -0.00000 -0.00000 -0.01016 D29 3.14140 -0.00000 0.00000 0.00000 0.00000 3.14140 D30 1.13873 -0.00000 0.00000 -0.00000 -0.00000 1.13872 D31 -0.97318 -0.00000 0.00000 -0.00000 -0.00000 -0.97318 D32 -3.02213 -0.00000 0.00000 -0.00000 -0.00000 -3.02214 D33 -3.05283 0.00000 0.00000 -0.00000 -0.00000 -3.05283 D34 1.11845 -0.00000 0.00000 -0.00000 -0.00000 1.11845 D35 -0.93050 -0.00000 0.00000 -0.00000 -0.00000 -0.93051 D36 -0.96598 0.00000 0.00000 -0.00000 -0.00000 -0.96598 D37 -3.07789 -0.00000 0.00000 -0.00000 -0.00000 -3.07789 D38 1.15634 0.00000 0.00000 -0.00000 -0.00000 1.15634 D39 -0.04641 0.00000 0.00000 -0.00000 -0.00000 -0.04641 D40 -3.13060 0.00000 0.00000 -0.00000 -0.00000 -3.13060 D41 1.99573 -0.00000 0.00000 -0.00000 -0.00000 1.99573 D42 -1.08846 0.00000 0.00000 -0.00000 -0.00000 -1.08846 D43 -2.18300 -0.00000 0.00000 -0.00000 -0.00000 -2.18300 D44 1.01599 0.00000 0.00000 -0.00000 -0.00000 1.01599 D45 0.10692 0.00000 0.00000 0.00001 0.00001 0.10693 D46 -3.02585 0.00000 0.00000 0.00000 0.00000 -3.02585 D47 -1.94341 0.00000 0.00000 0.00001 0.00001 -1.94340 D48 1.20700 0.00000 0.00000 0.00000 0.00000 1.20700 D49 2.24017 0.00000 0.00000 0.00001 0.00001 2.24017 D50 -0.89261 0.00000 0.00000 0.00001 0.00001 -0.89260 D51 -3.10891 0.00000 0.00000 0.00000 0.00000 -3.10891 D52 -0.03118 0.00000 0.00000 0.00000 0.00000 -0.03118 D53 -0.02270 0.00000 0.00000 -0.00000 -0.00000 -0.02270 D54 3.05504 0.00000 0.00000 0.00000 0.00000 3.05504 D55 0.05869 -0.00000 0.00000 -0.00000 -0.00000 0.05869 D56 -3.12455 -0.00000 0.00000 -0.00000 -0.00000 -3.12455 D57 -3.02642 -0.00000 0.00000 -0.00000 -0.00000 -3.02642 D58 0.07352 -0.00000 0.00000 -0.00000 -0.00000 0.07352 D59 3.14095 -0.00000 0.00000 0.00000 0.00000 3.14095 D60 -0.05873 0.00000 0.00000 0.00000 0.00000 -0.05873 D61 0.06076 -0.00000 0.00000 -0.00000 -0.00000 0.06076 D62 -3.13892 0.00000 0.00000 0.00000 0.00000 -3.13892 D63 -3.11008 0.00000 0.00000 -0.00000 -0.00000 -3.11008 D64 0.09294 0.00000 0.00000 -0.00000 -0.00000 0.09293 D65 0.09040 -0.00000 0.00000 -0.00000 -0.00000 0.09039 D66 -2.98977 -0.00000 0.00000 -0.00000 -0.00000 -2.98978 D67 -0.03950 0.00000 0.00000 0.00000 0.00000 -0.03950 D68 3.03772 0.00000 0.00000 0.00000 0.00000 3.03772 D69 3.05696 -0.00000 0.00000 0.00000 0.00000 3.05696 D70 -0.04207 -0.00000 0.00000 0.00000 0.00000 -0.04207 D71 0.07943 0.00000 0.00000 -0.00000 -0.00000 0.07943 D72 -3.11948 0.00000 0.00000 -0.00001 -0.00001 -3.11948 D73 -3.07084 0.00000 0.00000 -0.00000 -0.00000 -3.07084 D74 0.01344 0.00000 0.00000 -0.00000 -0.00000 0.01343 D75 0.00547 -0.00000 0.00000 0.00000 0.00000 0.00548 D76 3.13649 -0.00000 0.00000 -0.00000 -0.00000 3.13649 D77 -3.12772 -0.00000 0.00000 0.00001 0.00001 -3.12772 D78 0.00329 0.00000 0.00000 0.00001 0.00001 0.00330 D79 -3.07996 0.00000 0.00000 0.00007 0.00007 -3.07988 D80 0.06165 0.00000 0.00000 0.00007 0.00007 0.06172 D81 0.07277 0.00000 0.00000 0.00008 0.00008 0.07285 D82 -3.06881 0.00000 0.00000 0.00008 0.00008 -3.06874 D83 -3.13895 -0.00000 0.00000 0.00000 0.00000 -3.13895 D84 0.00805 0.00000 0.00000 0.00001 0.00001 0.00805 D85 0.00263 -0.00000 0.00000 0.00000 0.00000 0.00263 D86 -3.13356 0.00000 0.00000 0.00001 0.00001 -3.13355 D87 3.13923 -0.00000 0.00000 -0.00000 -0.00000 3.13923 D88 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D89 -0.00236 -0.00000 0.00000 -0.00000 -0.00000 -0.00236 D90 3.14038 0.00000 0.00000 -0.00000 -0.00000 3.14038 D91 -0.00097 0.00000 0.00000 -0.00000 -0.00000 -0.00097 D92 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D93 3.13534 -0.00000 0.00000 -0.00001 -0.00001 3.13533 D94 -0.00444 -0.00000 0.00000 -0.00000 -0.00000 -0.00445 D95 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D96 3.14129 -0.00000 0.00000 0.00000 0.00000 3.14129 D97 3.13878 -0.00000 0.00000 -0.00000 -0.00000 3.13878 D98 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00211 D99 0.00127 -0.00000 0.00000 0.00000 0.00000 0.00127 D100 -3.14101 -0.00000 0.00000 0.00000 0.00000 -3.14101 D101 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D102 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D103 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D104 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D105 -3.14048 0.00000 0.00000 0.00000 0.00000 -3.14047 D106 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000302 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-7.387182D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189117 5.348776 7.722799 2 9 0 -0.345426 7.423387 1.452396 3 9 0 2.948274 10.165692 4.809975 4 8 0 2.718528 5.927428 5.037917 5 1 0 1.770794 5.741470 4.992156 6 7 0 5.181579 6.079621 1.631568 7 7 0 4.919073 8.144124 2.521564 8 7 0 4.750289 7.192597 3.467529 9 7 0 1.878811 7.720683 8.749004 10 7 0 -0.095692 9.158458 15.950906 11 6 0 5.175237 7.425969 1.443132 12 6 0 4.906179 5.971956 2.918221 13 6 0 4.411835 7.545785 4.823400 14 6 0 2.910777 7.319998 5.133460 15 6 0 2.010852 8.103656 4.117714 16 6 0 1.194631 7.402377 3.224251 17 6 0 0.434513 8.112704 2.306091 18 6 0 0.409016 9.509914 2.294815 19 6 0 1.248564 10.186712 3.156511 20 6 0 2.045485 9.496295 4.026992 21 6 0 2.558662 7.840120 6.470723 22 6 0 2.200613 7.117795 7.595227 23 6 0 1.755475 5.497124 9.348256 24 6 0 1.636422 6.840597 9.730744 25 6 0 1.267195 7.315451 11.073830 26 6 0 1.078128 6.427463 12.141871 27 6 0 0.727468 6.897146 13.397895 28 6 0 0.560999 8.273575 13.604080 29 6 0 0.749976 9.170863 12.543206 30 6 0 1.100027 8.690659 11.291810 31 6 0 0.198902 8.761898 14.898401 32 1 0 5.370858 7.891871 0.486722 33 1 0 4.811319 5.058988 3.487824 34 1 0 1.176815 6.319838 3.183093 35 1 0 -0.311550 10.012488 1.650444 36 1 0 2.570862 8.917494 6.599151 37 1 0 1.598810 4.614577 9.953463 38 1 0 1.207685 5.359291 12.005252 39 1 0 0.583408 6.205101 14.220282 40 1 0 0.621122 10.235498 12.705337 41 1 0 1.247596 9.376691 10.465404 42 1 0 4.667944 8.593795 4.963858 43 1 0 4.993827 6.930072 5.513723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.074311 0.000000 3 F 5.680101 5.444449 0.000000 4 O 2.797089 4.947895 4.250603 0.000000 5 H 2.790272 4.453889 4.581854 0.966889 0.000000 6 N 6.825838 5.690834 5.637899 4.206304 4.800140 7 N 6.505343 5.420104 3.634227 4.011007 4.667787 8 N 5.297793 5.484554 3.726756 2.862661 3.647965 9 N 2.602946 7.633878 4.757916 4.206311 4.247689 10 N 9.350710 14.604096 11.593127 11.724023 11.629866 11 C 7.257125 5.520671 4.878635 4.604728 5.198397 12 C 5.554706 5.642219 4.999954 3.046459 3.766294 13 C 4.263080 5.831824 3.001017 2.352103 3.202988 14 C 3.333345 4.915666 2.864266 1.409021 1.952250 15 C 4.540681 3.621978 2.368539 2.466485 2.530256 16 C 5.044127 2.347698 3.636715 2.790541 2.493203 17 C 6.329191 1.346201 4.099170 4.177922 3.824047 18 C 7.067308 2.373278 3.633718 5.068792 4.830243 19 C 6.718724 3.616736 2.371370 4.882825 4.837612 20 C 5.557116 4.079454 1.369738 3.769850 3.886606 21 C 2.812660 5.813002 2.884123 2.395178 2.685373 22 C 1.773651 6.656581 4.195986 2.867934 2.975735 23 C 1.688834 8.394574 6.619236 4.437528 4.362975 24 C 2.561805 8.532198 6.082037 4.901781 4.866247 25 C 3.993390 9.756238 7.084192 6.361228 6.302206 26 C 4.682526 10.829738 8.439697 7.308016 7.215871 27 C 6.061400 12.005122 9.453451 8.648346 8.548717 28 C 6.767176 12.215066 9.306743 9.139938 9.057615 29 C 6.317895 11.280942 8.100930 8.409782 8.355907 30 C 5.009206 10.025436 6.899705 7.026106 6.988082 31 C 8.191435 13.523422 10.550167 10.564652 10.475091 32 H 8.303712 5.816176 5.452495 5.622034 6.154967 33 H 4.989483 6.027052 5.594412 2.745314 3.460287 34 H 4.751489 2.555454 4.536012 2.443611 1.989982 35 H 8.054629 2.596886 4.542308 6.110979 5.809027 36 H 3.760860 6.101326 2.213953 3.376352 3.648242 37 H 2.421440 9.161746 7.687093 5.209600 5.090583 38 H 4.393486 10.864410 8.826276 7.151866 7.046040 39 H 6.747509 12.859465 10.480112 9.431419 9.315748 40 H 7.152926 11.639195 8.231479 9.041455 9.000622 41 H 4.963109 9.358816 5.958079 6.596869 6.591284 42 H 4.928133 6.231701 2.334910 3.303820 4.065715 43 H 3.904729 6.726466 3.892144 2.531535 3.474586 6 7 8 9 10 6 N 0.000000 7 N 2.263444 0.000000 8 N 2.189859 1.352310 0.000000 9 N 8.016187 6.942874 6.034752 0.000000 10 N 15.568310 14.370942 13.534505 7.604818 0.000000 11 C 1.359486 1.320751 2.081640 8.020538 15.532537 12 C 1.320194 2.208125 1.347593 6.798605 14.318638 13 C 3.595822 2.431820 1.441415 4.675165 12.113625 14 C 4.354116 3.396239 2.485027 3.781224 11.376991 15 C 4.509007 3.317692 2.959271 4.648973 12.065429 16 C 4.492447 3.862050 3.570140 5.576048 12.911874 17 C 5.207979 4.489844 4.563054 6.614439 13.695097 18 C 5.914741 4.717776 5.058840 6.856981 13.669933 19 C 5.887466 4.248289 4.617741 6.144467 12.905846 20 C 5.219847 3.514568 3.596664 5.047571 12.119344 21 C 5.778968 4.610836 3.773816 2.380552 9.932647 22 C 6.747532 5.846831 4.852250 1.340981 8.902510 23 C 8.463141 7.976132 6.813699 2.306194 7.773492 24 C 8.873774 8.027904 7.003423 1.340566 6.860256 25 C 10.295921 9.336175 8.366771 2.437849 5.388878 26 C 11.288302 10.500004 9.450630 3.718206 4.831660 27 C 12.607692 11.722588 10.718327 4.859629 3.508417 28 C 13.019379 11.909312 11.021266 5.061036 2.592654 29 C 12.176154 10.902700 10.113553 4.215835 3.511086 30 C 10.807260 9.581285 8.762875 2.830764 4.832779 31 C 14.423264 13.260760 12.403332 6.459204 1.162675 32 H 2.151918 2.099601 3.123988 8.971566 16.450788 33 H 2.150458 3.234708 2.134578 6.585152 14.007599 34 H 4.301519 4.215464 3.689490 5.782259 13.141312 35 H 6.755906 5.622193 6.072545 7.774291 14.327567 36 H 6.288581 4.768533 4.187150 2.556004 9.727481 37 H 9.178046 8.872146 7.658025 3.343204 7.712815 38 H 11.132117 10.557937 9.423575 4.077958 5.630333 39 H 13.402785 12.626076 11.574098 5.823224 3.489778 40 H 12.676650 11.249687 10.566284 4.853726 3.493931 41 H 10.216828 8.837622 8.124616 2.467150 5.651794 42 H 4.205836 2.496011 2.051618 4.782145 11.988590 43 H 3.978649 3.229943 2.077292 4.560200 11.823861 11 12 13 14 15 11 C 0.000000 12 C 2.088643 0.000000 13 C 3.467470 2.520123 0.000000 14 C 4.330996 3.272022 1.549288 0.000000 15 C 4.198331 3.790230 2.563968 1.567075 0.000000 16 C 4.360983 3.989404 3.595587 2.568467 1.398672 17 C 4.867317 4.995328 4.741027 3.841130 2.401438 18 C 5.271153 5.755888 5.125827 4.371778 2.804710 19 C 5.096679 5.585615 4.445143 3.858669 2.417461 20 C 4.556088 4.672677 3.168338 2.590226 1.396021 21 C 5.682838 4.649854 2.496910 1.477425 2.430267 22 C 6.840441 5.523352 3.571513 2.570120 3.619534 23 C 8.826448 7.176194 5.632725 4.735198 5.849598 24 C 9.030525 7.606334 5.681746 4.794666 5.765555 25 C 10.394005 9.031121 7.000693 6.163553 7.040018 26 C 11.499840 9.996859 8.119376 7.298838 8.250254 27 C 12.766309 11.319946 9.355066 8.558418 9.445872 28 C 13.034503 11.762891 9.615558 8.842068 9.598025 29 C 12.076392 10.961176 8.697442 7.937197 8.585899 30 C 10.733277 9.591410 7.356572 6.563749 7.255469 31 C 14.408084 13.170685 10.987875 10.236572 10.951697 32 H 1.081690 3.132760 4.454916 5.288782 4.951626 33 H 3.148936 1.080258 2.850879 3.381175 4.184421 34 H 4.498708 3.754908 3.828696 2.794794 2.179711 35 H 6.069423 6.719959 6.201826 5.455666 3.889038 36 H 5.965899 5.261097 2.902423 2.194490 2.670857 37 H 9.649895 7.891502 6.543901 5.680932 6.811712 38 H 11.470441 9.829973 8.162496 7.346185 8.389868 39 H 13.631983 12.102780 10.235022 9.446162 10.378053 40 H 12.468788 11.503354 9.150355 8.430657 8.956750 41 H 10.031604 9.051930 6.722860 5.951957 6.518923 42 H 3.743885 3.333981 1.087955 2.176915 2.831314 43 H 4.104697 2.768086 1.092869 2.153077 3.496324 16 17 18 19 20 16 C 0.000000 17 C 1.387574 0.000000 18 C 2.433671 1.397488 0.000000 19 C 2.785681 2.384828 1.380369 0.000000 20 C 2.398508 2.733323 2.382992 1.367295 0.000000 21 C 3.548489 4.682998 4.984716 4.266948 2.996345 22 C 4.494265 5.664266 6.084934 5.479676 4.291110 23 C 6.438009 7.627469 8.225962 7.783758 6.662831 24 C 6.545626 7.628126 7.995299 7.386978 6.304986 25 C 7.850396 8.843202 9.089733 8.421902 7.417530 26 C 8.971508 9.999842 10.339909 9.741544 8.729534 27 C 10.196887 11.162056 11.410799 10.769341 9.813590 28 C 10.435579 11.299842 11.377658 10.643520 9.768283 29 C 9.495693 10.296492 10.259665 9.454659 8.620334 30 C 8.170320 9.028848 9.060607 8.273048 7.370246 31 C 11.795149 12.611234 12.627512 11.874504 11.051549 32 H 5.017424 5.265584 5.523327 5.421013 5.115252 33 H 4.317566 5.466087 6.372933 6.252723 5.256447 34 H 1.083467 2.129440 3.399285 3.867631 3.399505 35 H 3.399726 2.143750 1.089501 2.175443 3.386747 36 H 3.947093 4.862308 4.853025 3.900148 2.688314 37 H 7.295031 8.489686 9.167050 8.796017 7.691147 38 H 9.015561 10.112013 10.590474 10.079974 9.026037 39 H 11.077894 12.066858 12.376144 11.777210 10.810771 40 H 9.911936 10.615338 10.437932 9.569542 8.825469 41 H 7.505666 8.296575 8.214590 7.353642 6.488766 42 H 4.063203 5.021665 5.108966 4.182828 2.927374 43 H 4.460789 5.698672 6.167450 5.494465 4.181936 21 22 23 24 25 21 C 0.000000 22 C 1.383641 0.000000 23 C 3.796701 2.428545 0.000000 24 C 3.532324 2.226114 1.401924 0.000000 25 C 4.809549 3.607079 2.553887 1.471630 0.000000 26 C 6.029055 4.733762 3.021359 2.509164 1.401777 27 C 7.226907 5.990809 4.406408 3.778544 2.422305 28 C 7.420466 6.334861 5.219912 4.267633 2.796225 29 C 6.474356 5.549949 4.971428 3.758440 2.422630 30 C 5.108221 4.165323 3.795482 2.479390 1.402376 31 C 8.800222 7.748953 6.624634 5.697591 4.226204 32 H 6.612064 7.821796 9.865728 10.025125 11.369221 33 H 4.659060 5.284433 6.623806 7.226904 8.671789 34 H 3.876760 4.599111 6.246674 6.584387 7.953813 35 H 6.016011 7.073236 9.160645 8.896445 9.928075 36 H 1.085070 2.090016 4.463335 3.872150 4.928371 37 H 4.843028 3.491353 1.081531 2.237451 2.942773 38 H 6.213749 4.850419 2.716377 2.747994 2.167406 39 H 8.162756 6.880386 5.060791 4.654959 3.405965 40 H 6.954302 6.190968 5.916835 4.626488 3.406743 41 H 4.476319 3.774754 4.069030 2.668836 2.149251 42 H 2.699581 3.897487 6.106946 5.914983 7.108517 43 H 2.770210 3.488544 5.219569 5.391051 6.704557 26 27 28 29 30 26 C 0.000000 27 C 1.386059 0.000000 28 C 2.411142 1.401706 0.000000 29 C 2.791952 2.429154 1.402245 0.000000 30 C 2.417672 2.791251 2.410622 1.385324 0.000000 31 C 3.717672 2.451163 1.429980 2.453136 3.718144 32 H 12.506579 13.756778 13.976606 12.974868 11.645944 33 H 9.523758 10.875025 11.434046 10.742531 9.373629 34 H 8.959967 10.240965 10.620418 9.793991 8.448549 35 H 11.173793 12.197849 12.110928 10.976678 9.833399 36 H 6.257016 7.328221 7.315955 6.221866 4.922993 37 H 2.889082 4.222969 5.271842 5.309146 4.319074 38 H 1.084639 2.129568 3.386369 3.876464 3.408607 39 H 2.148019 1.084435 2.158423 3.411169 3.875673 40 H 3.876529 3.411091 2.158819 1.084591 2.148007 41 H 3.396646 3.875329 3.396993 2.146451 1.084142 42 H 8.312860 9.462502 9.571989 8.551608 7.265149 43 H 7.714768 8.964544 9.322490 8.511465 7.186629 31 32 33 34 35 31 C 0.000000 32 H 15.336316 0.000000 33 H 12.852517 4.164724 0.000000 34 H 12.007015 5.227973 3.859044 0.000000 35 H 13.316640 6.175843 7.359138 4.266135 0.000000 36 H 8.632957 6.801005 5.439492 4.512276 5.830696 37 H 6.603970 10.704588 7.233409 6.994562 10.085983 38 H 4.578830 12.506899 9.253267 8.874350 11.453488 39 H 2.672994 14.641569 11.592000 11.053725 13.164269 40 H 2.675687 13.317175 11.371743 10.310883 11.096408 41 H 4.596650 10.898628 8.945910 7.898191 8.974336 42 H 10.894757 4.586016 3.833288 4.531003 6.147095 43 H 10.696685 5.132052 2.763789 4.513735 7.250741 36 37 38 39 40 36 H 0.000000 37 H 5.541785 0.000000 38 H 6.614000 2.217525 0.000000 39 H 8.329987 4.665464 2.451830 0.000000 40 H 6.544015 6.334306 4.961005 4.305877 0.000000 41 H 4.112154 4.802413 4.302584 4.959761 2.479378 42 H 2.678940 7.081661 8.486262 10.395705 8.888332 43 H 3.316437 6.049706 7.677380 9.786804 9.042438 41 42 43 41 H 0.000000 42 H 6.525237 0.000000 43 H 6.673780 1.782281 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149781 0.0583448 0.0552109 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4231913649 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-76523.chk" B after Tr= -0.000069 0.000039 -0.000022 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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1642. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2173 415. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1642. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 1718 223. Error on total polarization charges = 0.00859 SCF Done: E(RAPF) = -1753.54146661 A.U. after 5 cycles NFock= 5 Conv=0.58D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000427 0.000000030 0.000000056 2 9 -0.000001167 -0.000000421 0.000000559 3 9 -0.000000747 0.000000006 -0.000000262 4 8 -0.000000251 -0.000000016 -0.000000046 5 1 -0.000000218 -0.000000099 0.000000127 6 7 -0.000000955 0.000000166 -0.000000617 7 7 -0.000001038 0.000000178 -0.000000622 8 7 -0.000000670 0.000000177 -0.000000555 9 7 0.000000383 0.000000058 0.000000014 10 7 0.000001807 0.000000032 0.000000460 11 6 -0.000001186 0.000000135 -0.000000635 12 6 -0.000000748 0.000000170 -0.000000574 13 6 -0.000000465 0.000000166 -0.000000488 14 6 -0.000000326 0.000000075 -0.000000212 15 6 -0.000000670 -0.000000136 0.000000040 16 6 -0.000000768 -0.000000194 0.000000231 17 6 -0.000001052 -0.000000320 0.000000343 18 6 -0.000001182 -0.000000245 0.000000357 19 6 -0.000001103 -0.000000316 0.000000121 20 6 -0.000000822 -0.000000015 -0.000000043 21 6 -0.000000120 0.000000058 -0.000000126 22 6 0.000000174 -0.000000013 0.000000030 23 6 0.000000761 0.000000039 0.000000130 24 6 0.000000699 -0.000000024 0.000000197 25 6 0.000000931 0.000000039 0.000000191 26 6 0.000001250 0.000000032 0.000000280 27 6 0.000001466 0.000000054 0.000000343 28 6 0.000001384 0.000000033 0.000000359 29 6 0.000001071 0.000000008 0.000000286 30 6 0.000000851 0.000000028 0.000000208 31 6 0.000001624 0.000000003 0.000000337 32 1 -0.000001433 0.000000149 -0.000000702 33 1 -0.000000479 0.000000181 -0.000000501 34 1 -0.000000688 -0.000000215 0.000000247 35 1 -0.000001401 -0.000000423 0.000000481 36 1 -0.000000206 0.000000040 -0.000000118 37 1 0.000000965 0.000000022 0.000000210 38 1 0.000001329 0.000000043 0.000000275 39 1 0.000001732 0.000000045 0.000000374 40 1 0.000000999 0.000000004 0.000000256 41 1 0.000000599 0.000000010 0.000000152 42 1 -0.000000524 0.000000201 -0.000000573 43 1 -0.000000230 0.000000256 -0.000000591 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001807 RMS 0.000000603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000078 RMS 0.000000019 Search for a local minimum. Step number 66 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 66 DE= 2.09D-11 DEPred=-7.39D-12 R=-2.83D+00 Trust test=-2.83D+00 RLast= 1.55D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00053 0.00320 0.00476 0.00589 0.00859 Eigenvalues --- 0.01192 0.01510 0.01534 0.01699 0.01787 Eigenvalues --- 0.01820 0.01873 0.01911 0.02026 0.02064 Eigenvalues --- 0.02066 0.02096 0.02127 0.02132 0.02169 Eigenvalues --- 0.02171 0.02178 0.02201 0.02208 0.02244 Eigenvalues --- 0.02306 0.02375 0.02415 0.02472 0.02514 Eigenvalues --- 0.02536 0.03926 0.04711 0.04797 0.05492 Eigenvalues --- 0.05860 0.06251 0.06561 0.07226 0.07382 Eigenvalues --- 0.07733 0.08354 0.09422 0.12133 0.12687 Eigenvalues --- 0.15165 0.15727 0.15853 0.15911 0.15956 Eigenvalues --- 0.15991 0.16004 0.16006 0.16033 0.16091 Eigenvalues --- 0.16239 0.16607 0.18805 0.20749 0.22037 Eigenvalues --- 0.22669 0.22950 0.23128 0.23551 0.23751 Eigenvalues --- 0.23904 0.24285 0.24459 0.24771 0.24948 Eigenvalues --- 0.25053 0.25193 0.25447 0.25815 0.26140 Eigenvalues --- 0.27322 0.28572 0.31833 0.33266 0.34244 Eigenvalues --- 0.34400 0.34712 0.34965 0.35208 0.35322 Eigenvalues --- 0.35357 0.35381 0.35447 0.35555 0.35748 Eigenvalues --- 0.35834 0.35949 0.36393 0.36729 0.39753 Eigenvalues --- 0.40293 0.40761 0.41259 0.41764 0.42400 Eigenvalues --- 0.42939 0.43648 0.44586 0.45491 0.45637 Eigenvalues --- 0.46313 0.46481 0.46722 0.46889 0.48756 Eigenvalues --- 0.49259 0.50413 0.51481 0.51751 0.52166 Eigenvalues --- 0.53312 0.54243 0.54386 0.55723 0.56834 Eigenvalues --- 0.59840 0.66182 1.26406 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-8.98977281D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39342 0.60658 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002971 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35171 -0.00000 -0.00000 -0.00000 -0.00000 3.35171 R2 3.19143 0.00000 0.00000 -0.00000 0.00000 3.19143 R3 2.54395 -0.00000 -0.00000 -0.00000 -0.00000 2.54395 R4 2.58843 -0.00000 -0.00000 -0.00000 -0.00000 2.58843 R5 1.82716 -0.00000 -0.00000 -0.00000 -0.00000 1.82715 R6 2.66266 0.00000 -0.00000 0.00000 0.00000 2.66266 R7 2.56906 -0.00000 0.00000 -0.00000 -0.00000 2.56906 R8 2.49480 -0.00000 0.00000 -0.00000 0.00000 2.49480 R9 2.55550 -0.00000 -0.00000 0.00000 0.00000 2.55550 R10 2.49586 -0.00000 0.00000 -0.00000 -0.00000 2.49586 R11 2.54658 0.00000 -0.00000 0.00000 -0.00000 2.54658 R12 2.72388 0.00000 0.00000 0.00000 0.00000 2.72388 R13 2.53409 0.00000 -0.00000 0.00000 -0.00000 2.53409 R14 2.53330 0.00000 0.00000 0.00000 0.00000 2.53330 R15 2.19714 0.00000 0.00000 0.00000 0.00000 2.19714 R16 2.04410 -0.00000 0.00000 -0.00000 -0.00000 2.04410 R17 2.04139 -0.00000 -0.00000 0.00000 -0.00000 2.04139 R18 2.92773 -0.00000 -0.00000 -0.00000 -0.00000 2.92773 R19 2.05594 -0.00000 -0.00000 -0.00000 -0.00000 2.05594 R20 2.06522 0.00000 0.00000 0.00000 0.00000 2.06522 R21 2.96134 -0.00000 0.00000 -0.00000 0.00000 2.96134 R22 2.79193 0.00000 -0.00000 0.00000 -0.00000 2.79193 R23 2.64311 -0.00000 0.00000 -0.00000 0.00000 2.64311 R24 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R25 2.62214 -0.00000 -0.00000 0.00000 -0.00000 2.62214 R26 2.04746 0.00000 0.00000 0.00000 0.00000 2.04746 R27 2.64087 -0.00000 0.00000 0.00000 0.00000 2.64087 R28 2.60852 -0.00000 -0.00000 -0.00000 -0.00000 2.60852 R29 2.05886 -0.00000 -0.00000 0.00000 -0.00000 2.05886 R30 2.58381 -0.00000 0.00000 -0.00000 -0.00000 2.58381 R31 2.61470 0.00000 0.00000 0.00000 0.00000 2.61470 R32 2.05049 0.00000 0.00000 0.00000 0.00000 2.05049 R33 2.64925 0.00000 0.00000 -0.00000 0.00000 2.64925 R34 2.04380 0.00000 0.00000 0.00000 0.00000 2.04380 R35 2.78098 0.00000 0.00000 0.00000 0.00000 2.78098 R36 2.64897 0.00000 0.00000 0.00000 0.00000 2.64897 R37 2.65011 0.00000 0.00000 0.00000 0.00000 2.65011 R38 2.61927 0.00000 -0.00000 -0.00000 -0.00000 2.61927 R39 2.04967 0.00000 -0.00000 0.00000 -0.00000 2.04967 R40 2.64884 -0.00000 0.00000 -0.00000 -0.00000 2.64884 R41 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 R42 2.64986 -0.00000 0.00000 -0.00000 -0.00000 2.64986 R43 2.70227 -0.00000 0.00000 -0.00000 -0.00000 2.70227 R44 2.61788 0.00000 -0.00000 -0.00000 -0.00000 2.61788 R45 2.04958 -0.00000 -0.00000 -0.00000 -0.00000 2.04958 R46 2.04873 0.00000 -0.00000 0.00000 -0.00000 2.04873 A1 1.55408 0.00000 0.00000 0.00000 0.00000 1.55408 A2 1.90395 0.00000 0.00000 0.00000 0.00000 1.90395 A3 1.78736 -0.00000 -0.00000 -0.00000 -0.00000 1.78736 A4 1.78522 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0.00000 2.10805 A60 2.06926 -0.00000 -0.00000 -0.00000 -0.00000 2.06926 A61 2.08989 0.00000 0.00000 0.00000 0.00000 2.08989 A62 2.09968 -0.00000 -0.00000 -0.00000 -0.00000 2.09968 A63 2.09362 0.00000 0.00000 0.00000 0.00000 2.09362 A64 2.09562 0.00000 -0.00000 0.00000 -0.00000 2.09562 A65 2.09272 0.00000 0.00000 -0.00000 0.00000 2.09272 A66 2.09484 -0.00000 0.00000 -0.00000 0.00000 2.09484 A67 2.08939 0.00000 0.00000 0.00000 0.00000 2.08939 A68 2.09326 0.00000 -0.00000 0.00000 -0.00000 2.09326 A69 2.10054 -0.00000 -0.00000 -0.00000 -0.00000 2.10054 A70 2.10651 0.00000 0.00000 0.00000 0.00000 2.10651 A71 2.07810 0.00000 -0.00000 0.00000 -0.00000 2.07810 A72 2.09858 -0.00000 -0.00000 -0.00000 -0.00000 2.09858 A73 3.14117 0.00000 -0.00000 0.00000 -0.00000 3.14117 A74 3.14139 0.00000 0.00000 0.00000 0.00000 3.14140 D1 -0.00601 0.00000 0.00000 0.00000 0.00000 -0.00601 D2 3.08279 0.00000 0.00000 -0.00000 0.00000 3.08279 D3 0.00033 -0.00000 0.00000 -0.00000 0.00000 0.00033 D4 3.13427 -0.00000 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3.14095 0.00000 -0.00000 -0.00000 -0.00000 3.14095 D60 -0.05873 -0.00000 -0.00000 -0.00000 -0.00000 -0.05873 D61 0.06076 -0.00000 0.00000 -0.00000 0.00000 0.06076 D62 -3.13892 -0.00000 -0.00000 -0.00000 -0.00000 -3.13892 D63 -3.11008 -0.00000 0.00000 0.00000 0.00000 -3.11008 D64 0.09293 0.00000 0.00000 0.00000 0.00000 0.09294 D65 0.09039 0.00000 0.00000 0.00000 0.00000 0.09039 D66 -2.98978 0.00000 0.00000 0.00000 0.00000 -2.98977 D67 -0.03950 -0.00000 -0.00000 -0.00000 -0.00000 -0.03950 D68 3.03772 -0.00000 -0.00000 -0.00000 -0.00000 3.03772 D69 3.05696 0.00000 -0.00000 -0.00000 -0.00000 3.05696 D70 -0.04207 -0.00000 -0.00000 -0.00000 -0.00000 -0.04207 D71 0.07943 -0.00000 0.00000 0.00000 0.00000 0.07943 D72 -3.11948 -0.00000 0.00000 -0.00000 0.00000 -3.11948 D73 -3.07084 -0.00000 0.00000 0.00000 0.00000 -3.07084 D74 0.01343 -0.00000 0.00000 0.00000 0.00000 0.01344 D75 0.00548 0.00000 -0.00000 0.00000 -0.00000 0.00547 D76 3.13649 0.00000 0.00000 -0.00000 0.00000 3.13649 D77 -3.12772 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0.00000 0.00000 -0.00000 0.00000 -0.00100 D96 3.14129 0.00000 -0.00000 -0.00000 -0.00000 3.14129 D97 3.13878 0.00000 0.00000 -0.00000 0.00000 3.13878 D98 -0.00211 0.00000 0.00000 -0.00000 0.00000 -0.00211 D99 0.00127 0.00000 -0.00000 -0.00000 -0.00000 0.00127 D100 -3.14101 0.00000 -0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D102 -0.00012 0.00000 0.00000 -0.00000 0.00000 -0.00012 D103 0.00042 -0.00000 -0.00000 0.00000 -0.00000 0.00042 D104 3.14086 -0.00000 -0.00000 -0.00000 -0.00000 3.14086 D105 -3.14047 -0.00000 -0.00000 0.00000 -0.00000 -3.14048 D106 -0.00004 0.00000 -0.00000 0.00000 -0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000183 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.115405D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189134 5.348775 7.722803 2 9 0 -0.345435 7.423364 1.452412 3 9 0 2.948266 10.165692 4.809972 4 8 0 2.718544 5.927427 5.037920 5 1 0 1.770812 5.741463 4.992159 6 7 0 5.181581 6.079634 1.631560 7 7 0 4.919067 8.144137 2.521558 8 7 0 4.750292 7.192608 3.467524 9 7 0 1.878817 7.720681 8.749004 10 7 0 -0.095702 9.158465 15.950900 11 6 0 5.175231 7.425982 1.443125 12 6 0 4.906186 5.971968 2.918214 13 6 0 4.411841 7.545794 4.823395 14 6 0 2.910785 7.319998 5.133461 15 6 0 2.010852 8.103650 4.117718 16 6 0 1.194630 7.402365 3.224260 17 6 0 0.434503 8.112687 2.306103 18 6 0 0.408999 9.509897 2.294826 19 6 0 1.248547 10.186700 3.156517 20 6 0 2.045476 9.496289 4.026994 21 6 0 2.558670 7.840119 6.470724 22 6 0 2.200623 7.117794 7.595229 23 6 0 1.755487 5.497123 9.348258 24 6 0 1.636427 6.840596 9.730744 25 6 0 1.267196 7.315451 11.073829 26 6 0 1.078075 6.427460 12.141858 27 6 0 0.727412 6.897145 13.397881 28 6 0 0.560994 8.273578 13.604076 29 6 0 0.750023 9.170869 12.543214 30 6 0 1.100076 8.690663 11.291820 31 6 0 0.198894 8.761903 14.898396 32 1 0 5.370845 7.891886 0.486714 33 1 0 4.811334 5.059000 3.487818 34 1 0 1.176820 6.319826 3.183103 35 1 0 -0.311575 10.012466 1.650458 36 1 0 2.570867 8.917493 6.599152 37 1 0 1.598828 4.614575 9.953466 38 1 0 1.207589 5.359284 12.005232 39 1 0 0.583311 6.205098 14.220259 40 1 0 0.621208 10.235508 12.705353 41 1 0 1.247685 9.376698 10.465423 42 1 0 4.667945 8.593805 4.963853 43 1 0 4.993838 6.930084 5.513717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.074303 0.000000 3 F 5.680102 5.444449 0.000000 4 O 2.797089 4.947895 4.250603 0.000000 5 H 2.790271 4.453886 4.581854 0.966889 0.000000 6 N 6.825843 5.690835 5.637895 4.206305 4.800139 7 N 6.505346 5.420107 3.634223 4.011007 4.667785 8 N 5.297797 5.484556 3.726754 2.862661 3.647964 9 N 2.602946 7.633868 4.757916 4.206310 4.247688 10 N 9.350711 14.604078 11.593124 11.724023 11.629865 11 C 7.257129 5.520674 4.878631 4.604729 5.198396 12 C 5.554711 5.642220 4.999952 3.046459 3.766292 13 C 4.263084 5.831826 3.001016 2.352103 3.202987 14 C 3.333346 4.915666 2.864266 1.409021 1.952250 15 C 4.540678 3.621978 2.368539 2.466485 2.530255 16 C 5.044121 2.347698 3.636715 2.790541 2.493200 17 C 6.329185 1.346201 4.099170 4.177922 3.824045 18 C 7.067302 2.373278 3.633718 5.068793 4.830241 19 C 6.718720 3.616736 2.371370 4.882825 4.837611 20 C 5.557114 4.079454 1.369738 3.769850 3.886605 21 C 2.812660 5.812999 2.884123 2.395178 2.685374 22 C 1.773651 6.656574 4.195987 2.867934 2.975735 23 C 1.688834 8.394561 6.619237 4.437528 4.362973 24 C 2.561805 8.532185 6.082038 4.901781 4.866245 25 C 3.993390 9.756223 7.084192 6.361228 6.302204 26 C 4.682527 10.829703 8.439700 7.308017 7.215862 27 C 6.061401 12.005087 9.453452 8.648347 8.548710 28 C 6.767177 12.215049 9.306741 9.139938 9.057614 29 C 6.317896 11.280944 8.100925 8.409782 8.355912 30 C 5.009206 10.025442 6.899700 7.026107 6.988089 31 C 8.191437 13.523404 10.550164 10.564652 10.475090 32 H 8.303715 5.816179 5.452490 5.622035 6.154965 33 H 4.989489 6.027053 5.594410 2.745315 3.460286 34 H 4.751484 2.555454 4.536012 2.443612 1.989979 35 H 8.054622 2.596886 4.542308 6.110979 5.809024 36 H 3.760860 6.101325 2.213954 3.376352 3.648244 37 H 2.421439 9.161734 7.687093 5.209600 5.090581 38 H 4.393488 10.864360 8.826283 7.151867 7.046025 39 H 6.747510 12.859418 10.480115 9.431419 9.315736 40 H 7.152926 11.639211 8.231471 9.041455 9.000632 41 H 4.963109 9.358841 5.958071 6.596869 6.591298 42 H 4.928137 6.231703 2.334910 3.303820 4.065715 43 H 3.904736 6.726467 3.892144 2.531534 3.474585 6 7 8 9 10 6 N 0.000000 7 N 2.263444 0.000000 8 N 2.189859 1.352310 0.000000 9 N 8.016189 6.942875 6.034755 0.000000 10 N 15.568314 14.370942 13.534509 7.604818 0.000000 11 C 1.359486 1.320751 2.081640 8.020540 15.532539 12 C 1.320194 2.208125 1.347593 6.798608 14.318643 13 C 3.595822 2.431820 1.441415 4.675168 12.113629 14 C 4.354116 3.396238 2.485027 3.781224 11.376990 15 C 4.509007 3.317692 2.959271 4.648969 12.065422 16 C 4.492448 3.862052 3.570141 5.576041 12.911863 17 C 5.207980 4.489846 4.563056 6.614430 13.695082 18 C 5.914741 4.717777 5.058841 6.856972 13.669915 19 C 5.887465 4.248288 4.617741 6.144461 12.905832 20 C 5.219845 3.514566 3.596663 5.047567 12.119335 21 C 5.778968 4.610836 3.773816 2.380552 9.932646 22 C 6.747535 5.846832 4.852253 1.340981 8.902510 23 C 8.463147 7.976136 6.813704 2.306193 7.773494 24 C 8.873779 8.027908 7.003428 1.340566 6.860257 25 C 10.295926 9.336178 8.366776 2.437849 5.388878 26 C 11.288317 10.500017 9.450646 3.718208 4.831660 27 C 12.607705 11.722600 10.718342 4.859630 3.508417 28 C 13.019383 11.909314 11.021271 5.061035 2.592654 29 C 12.176150 10.902692 10.113547 4.215834 3.511086 30 C 10.807255 9.581277 8.762868 2.830762 4.832779 31 C 14.423268 13.260761 12.403336 6.459203 1.162675 32 H 2.151918 2.099601 3.123988 8.971567 16.450788 33 H 2.150458 3.234708 2.134578 6.585157 14.007606 34 H 4.301521 4.215467 3.689492 5.782253 13.141302 35 H 6.755907 5.622195 6.072547 7.774281 14.327545 36 H 6.288580 4.768532 4.187149 2.556004 9.727479 37 H 9.178051 8.872150 7.658030 3.343205 7.712819 38 H 11.132141 10.557961 9.423602 4.077961 5.630332 39 H 13.402804 12.626094 11.574118 5.823226 3.489778 40 H 12.676638 11.249671 10.566270 4.853723 3.493931 41 H 10.216814 8.837603 8.124598 2.467146 5.651794 42 H 4.205836 2.496011 2.051618 4.782149 11.988593 43 H 3.978649 3.229943 2.077292 4.560207 11.823869 11 12 13 14 15 11 C 0.000000 12 C 2.088643 0.000000 13 C 3.467470 2.520123 0.000000 14 C 4.330996 3.272022 1.549288 0.000000 15 C 4.198330 3.790229 2.563969 1.567075 0.000000 16 C 4.360984 3.989404 3.595588 2.568467 1.398672 17 C 4.867318 4.995328 4.741028 3.841130 2.401438 18 C 5.271154 5.755888 5.125828 4.371778 2.804710 19 C 5.096678 5.585614 4.445143 3.858669 2.417461 20 C 4.556085 4.672675 3.168338 2.590226 1.396021 21 C 5.682838 4.649854 2.496910 1.477425 2.430266 22 C 6.840442 5.523355 3.571516 2.570120 3.619531 23 C 8.826453 7.176200 5.632730 4.735198 5.849593 24 C 9.030528 7.606340 5.681751 4.794667 5.765550 25 C 10.394009 9.031127 7.000698 6.163553 7.040012 26 C 11.499853 9.996875 8.119394 7.298841 8.250243 27 C 12.766320 11.319961 9.355082 8.558420 9.445861 28 C 13.034505 11.762897 9.615563 8.842067 9.598018 29 C 12.076385 10.961172 8.697435 7.937195 8.585898 30 C 10.733270 9.591405 7.356563 6.563747 7.255469 31 C 14.408085 13.170691 10.987879 10.236572 10.951690 32 H 1.081690 3.132760 4.454916 5.288781 4.951625 33 H 3.148936 1.080258 2.850879 3.381175 4.184420 34 H 4.498710 3.754909 3.828697 2.794795 2.179711 35 H 6.069425 6.719960 6.201827 5.455666 3.889038 36 H 5.965897 5.261097 2.902423 2.194490 2.670856 37 H 9.649900 7.891508 6.543906 5.680932 6.811707 38 H 11.470463 9.829999 8.162526 7.346190 8.389854 39 H 13.632000 12.102802 10.235045 9.446165 10.378039 40 H 12.468774 11.503343 9.150339 8.430653 8.956752 41 H 10.031588 9.051915 6.722839 5.951952 6.518929 42 H 3.743885 3.333981 1.087955 2.176915 2.831315 43 H 4.104697 2.768087 1.092869 2.153076 3.496324 16 17 18 19 20 16 C 0.000000 17 C 1.387574 0.000000 18 C 2.433671 1.397488 0.000000 19 C 2.785681 2.384828 1.380369 0.000000 20 C 2.398508 2.733324 2.382992 1.367295 0.000000 21 C 3.548487 4.682995 4.984713 4.266946 2.996344 22 C 4.494260 5.664260 6.084928 5.479671 4.291108 23 C 6.438001 7.627459 8.225952 7.783751 6.662827 24 C 6.545617 7.628115 7.995288 7.386970 6.304981 25 C 7.850386 8.843189 9.089720 8.421892 7.417524 26 C 8.971487 9.999813 10.339880 9.741524 8.729524 27 C 10.196867 11.162028 11.410771 10.769321 9.813580 28 C 10.435568 11.299827 11.377642 10.643508 9.768275 29 C 9.495693 10.296493 10.259664 9.454656 8.620330 30 C 8.170323 9.028851 9.060609 8.273048 7.370244 31 C 11.795138 12.611219 12.627495 11.874491 11.051541 32 H 5.017426 5.265586 5.523328 5.421012 5.115249 33 H 4.317566 5.466087 6.372933 6.252722 5.256446 34 H 1.083467 2.129439 3.399285 3.867631 3.399505 35 H 3.399726 2.143750 1.089501 2.175443 3.386747 36 H 3.947092 4.862307 4.853023 3.900147 2.688314 37 H 7.295023 8.489676 9.167040 8.796010 7.691143 38 H 9.015532 10.111973 10.590435 10.079949 9.026025 39 H 11.077867 12.066820 12.376107 11.777184 10.810759 40 H 9.911944 10.615349 10.437941 9.569545 8.825468 41 H 7.505681 8.296595 8.214608 7.353653 6.488770 42 H 4.063204 5.021667 5.108968 4.182829 2.927375 43 H 4.460790 5.698673 6.167451 5.494465 4.181936 21 22 23 24 25 21 C 0.000000 22 C 1.383641 0.000000 23 C 3.796701 2.428545 0.000000 24 C 3.532324 2.226114 1.401924 0.000000 25 C 4.809549 3.607079 2.553887 1.471631 0.000000 26 C 6.029057 4.733763 3.021360 2.509165 1.401777 27 C 7.226909 5.990810 4.406409 3.778544 2.422305 28 C 7.420466 6.334861 5.219914 4.267633 2.796225 29 C 6.474352 5.549948 4.971430 3.758440 2.422630 30 C 5.108217 4.165322 3.795483 2.479390 1.402376 31 C 8.800221 7.748952 6.624636 5.697591 4.226204 32 H 6.612064 7.821797 9.865732 10.025128 11.369223 33 H 4.659061 5.284437 6.623814 7.226912 8.671797 34 H 3.876758 4.599107 6.246666 6.584379 7.953805 35 H 6.016008 7.073229 9.160633 8.896432 9.928058 36 H 1.085070 2.090016 4.463335 3.872151 4.928371 37 H 4.843028 3.491353 1.081531 2.237451 2.942775 38 H 6.213754 4.850423 2.716376 2.747996 2.167406 39 H 8.162759 6.880388 5.060792 4.654960 3.405965 40 H 6.954297 6.190966 5.916837 4.626488 3.406743 41 H 4.476313 3.774752 4.069032 2.668836 2.149251 42 H 2.699582 3.897489 6.106951 5.914989 7.108522 43 H 2.770211 3.488549 5.219578 5.391061 6.704567 26 27 28 29 30 26 C 0.000000 27 C 1.386059 0.000000 28 C 2.411142 1.401706 0.000000 29 C 2.791952 2.429154 1.402245 0.000000 30 C 2.417672 2.791251 2.410622 1.385324 0.000000 31 C 3.717671 2.451163 1.429980 2.453136 3.718144 32 H 12.506590 13.756788 13.976607 12.974860 11.645936 33 H 9.523776 10.875042 11.434054 10.742529 9.373626 34 H 8.959946 10.240945 10.620408 9.793993 8.448553 35 H 11.173758 12.197814 12.110908 10.976676 9.833401 36 H 6.257019 7.328223 7.315954 6.221861 4.922988 37 H 2.889082 4.222971 5.271845 5.309151 4.319078 38 H 1.084639 2.129567 3.386369 3.876464 3.408607 39 H 2.148019 1.084435 2.158423 3.411169 3.875672 40 H 3.876529 3.411091 2.158819 1.084591 2.148007 41 H 3.396646 3.875329 3.396993 2.146451 1.084142 42 H 8.312880 9.462519 9.571993 8.551598 7.265138 43 H 7.714796 8.964570 9.322499 8.511458 7.186619 31 32 33 34 35 31 C 0.000000 32 H 15.336316 0.000000 33 H 12.852525 4.164724 0.000000 34 H 12.007005 5.227976 3.859045 0.000000 35 H 13.316619 6.175845 7.359138 4.266135 0.000000 36 H 8.632955 6.801004 5.439491 4.512276 5.830695 37 H 6.603974 10.704591 7.233416 6.994554 10.085970 38 H 4.578829 12.506919 9.253296 8.874320 11.453440 39 H 2.672994 14.641584 11.592023 11.053697 13.164223 40 H 2.675687 13.317160 11.371734 10.310893 11.096420 41 H 4.596650 10.898612 8.945898 7.898207 8.974358 42 H 10.894761 4.586016 3.833288 4.531005 6.147097 43 H 10.696693 5.132052 2.763789 4.513735 7.250742 36 37 38 39 40 36 H 0.000000 37 H 5.541785 0.000000 38 H 6.614006 2.217522 0.000000 39 H 8.329990 4.665464 2.451830 0.000000 40 H 6.544007 6.334311 4.961005 4.305877 0.000000 41 H 4.112144 4.802417 4.302584 4.959761 2.479378 42 H 2.678939 7.081665 8.486295 10.395730 8.888312 43 H 3.316437 6.049714 7.677425 9.786839 9.042419 41 42 43 41 H 0.000000 42 H 6.525210 0.000000 43 H 6.673753 1.782281 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149779 0.0583448 0.0552110 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4233581142 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-76523.chk" B after Tr= 0.000042 -0.000024 0.000014 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3314. Iteration 1 A*A^-1 deviation from orthogonality is 4.08D-15 for 947 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 722. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 1952 1825. Error on total polarization charges = 0.00859 SCF Done: E(RAPF) = -1753.54146661 A.U. after 5 cycles NFock= 5 Conv=0.69D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000413 0.000000023 0.000000051 2 9 -0.000001173 -0.000000422 0.000000550 3 9 -0.000000751 0.000000003 -0.000000263 4 8 -0.000000240 -0.000000001 -0.000000074 5 1 -0.000000213 -0.000000090 0.000000141 6 7 -0.000000991 0.000000145 -0.000000606 7 7 -0.000001012 0.000000170 -0.000000621 8 7 -0.000000705 0.000000157 -0.000000564 9 7 0.000000385 0.000000007 0.000000070 10 7 0.000001805 0.000000027 0.000000453 11 6 -0.000001176 0.000000176 -0.000000648 12 6 -0.000000705 0.000000166 -0.000000541 13 6 -0.000000443 0.000000174 -0.000000480 14 6 -0.000000368 -0.000000004 -0.000000145 15 6 -0.000000659 -0.000000060 0.000000014 16 6 -0.000000793 -0.000000211 0.000000204 17 6 -0.000001061 -0.000000330 0.000000362 18 6 -0.000001213 -0.000000327 0.000000317 19 6 -0.000001063 -0.000000199 0.000000152 20 6 -0.000000807 -0.000000078 -0.000000017 21 6 -0.000000124 0.000000035 -0.000000072 22 6 0.000000203 0.000000030 -0.000000002 23 6 0.000000745 0.000000043 0.000000157 24 6 0.000000693 0.000000042 0.000000131 25 6 0.000000940 0.000000020 0.000000197 26 6 0.000001273 0.000000044 0.000000259 27 6 0.000001498 0.000000023 0.000000330 28 6 0.000001389 0.000000032 0.000000319 29 6 0.000001053 0.000000022 0.000000248 30 6 0.000000829 0.000000009 0.000000200 31 6 0.000001613 0.000000032 0.000000408 32 1 -0.000001430 0.000000151 -0.000000713 33 1 -0.000000480 0.000000185 -0.000000508 34 1 -0.000000679 -0.000000217 0.000000252 35 1 -0.000001405 -0.000000408 0.000000461 36 1 -0.000000208 0.000000030 -0.000000129 37 1 0.000000975 0.000000027 0.000000209 38 1 0.000001347 0.000000050 0.000000276 39 1 0.000001742 0.000000045 0.000000390 40 1 0.000000981 0.000000004 0.000000258 41 1 0.000000582 0.000000006 0.000000149 42 1 -0.000000529 0.000000209 -0.000000575 43 1 -0.000000239 0.000000259 -0.000000600 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001805 RMS 0.000000603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000043 RMS 0.000000011 Search for a local minimum. Step number 67 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 67 DE= -3.05D-11 DEPred=-1.12D-11 R= 2.73D+00 Trust test= 2.73D+00 RLast= 9.38D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00059 0.00315 0.00476 0.00564 0.00848 Eigenvalues --- 0.01198 0.01508 0.01532 0.01696 0.01786 Eigenvalues --- 0.01820 0.01882 0.01910 0.02027 0.02064 Eigenvalues --- 0.02066 0.02083 0.02127 0.02132 0.02169 Eigenvalues --- 0.02171 0.02179 0.02201 0.02208 0.02258 Eigenvalues --- 0.02302 0.02374 0.02411 0.02472 0.02514 Eigenvalues --- 0.02540 0.03931 0.04707 0.04792 0.05490 Eigenvalues --- 0.05841 0.06278 0.06556 0.07192 0.07379 Eigenvalues --- 0.07728 0.08353 0.09407 0.12056 0.12680 Eigenvalues --- 0.15140 0.15725 0.15830 0.15912 0.15956 Eigenvalues --- 0.15990 0.16004 0.16006 0.16031 0.16087 Eigenvalues --- 0.16242 0.16615 0.18765 0.20798 0.22037 Eigenvalues --- 0.22665 0.22950 0.23124 0.23541 0.23746 Eigenvalues --- 0.23898 0.24265 0.24459 0.24746 0.24956 Eigenvalues --- 0.25053 0.25186 0.25444 0.25815 0.26114 Eigenvalues --- 0.27303 0.28573 0.31809 0.33259 0.34237 Eigenvalues --- 0.34394 0.34717 0.34965 0.35209 0.35324 Eigenvalues --- 0.35358 0.35383 0.35447 0.35556 0.35746 Eigenvalues --- 0.35833 0.35950 0.36377 0.36731 0.39759 Eigenvalues --- 0.40275 0.40879 0.41386 0.41794 0.42406 Eigenvalues --- 0.42880 0.43610 0.44568 0.45490 0.45588 Eigenvalues --- 0.46363 0.46480 0.46705 0.46886 0.48747 Eigenvalues --- 0.49272 0.50422 0.51503 0.51796 0.52184 Eigenvalues --- 0.53309 0.54216 0.54472 0.55724 0.56812 Eigenvalues --- 0.59838 0.66169 1.26405 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-2.70657975D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.64345 0.35655 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001052 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35171 -0.00000 0.00000 -0.00000 0.00000 3.35171 R2 3.19143 0.00000 -0.00000 0.00000 0.00000 3.19143 R3 2.54395 0.00000 0.00000 -0.00000 0.00000 2.54395 R4 2.58843 -0.00000 0.00000 -0.00000 -0.00000 2.58843 R5 1.82715 -0.00000 0.00000 -0.00000 0.00000 1.82716 R6 2.66266 -0.00000 -0.00000 0.00000 0.00000 2.66266 R7 2.56906 0.00000 0.00000 0.00000 0.00000 2.56906 R8 2.49480 -0.00000 -0.00000 -0.00000 -0.00000 2.49480 R9 2.55550 0.00000 -0.00000 0.00000 0.00000 2.55550 R10 2.49586 -0.00000 0.00000 -0.00000 -0.00000 2.49586 R11 2.54658 -0.00000 0.00000 -0.00000 0.00000 2.54658 R12 2.72388 0.00000 -0.00000 0.00000 -0.00000 2.72388 R13 2.53409 -0.00000 0.00000 -0.00000 0.00000 2.53409 R14 2.53330 -0.00000 -0.00000 0.00000 -0.00000 2.53330 R15 2.19714 0.00000 -0.00000 0.00000 0.00000 2.19714 R16 2.04410 0.00000 0.00000 0.00000 0.00000 2.04410 R17 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92773 0.00000 0.00000 -0.00000 0.00000 2.92773 R19 2.05594 0.00000 0.00000 0.00000 0.00000 2.05594 R20 2.06522 -0.00000 -0.00000 -0.00000 -0.00000 2.06522 R21 2.96134 0.00000 -0.00000 -0.00000 -0.00000 2.96134 R22 2.79193 0.00000 0.00000 0.00000 0.00000 2.79193 R23 2.64311 0.00000 -0.00000 0.00000 0.00000 2.64311 R24 2.63810 -0.00000 -0.00000 0.00000 -0.00000 2.63810 R25 2.62214 -0.00000 0.00000 -0.00000 0.00000 2.62214 R26 2.04746 0.00000 -0.00000 0.00000 0.00000 2.04746 R27 2.64087 0.00000 -0.00000 0.00000 -0.00000 2.64087 R28 2.60852 0.00000 0.00000 -0.00000 0.00000 2.60852 R29 2.05886 0.00000 0.00000 0.00000 0.00000 2.05886 R30 2.58381 -0.00000 0.00000 -0.00000 -0.00000 2.58381 R31 2.61470 -0.00000 -0.00000 0.00000 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0.00000 -0.00000 0.07352 D59 3.14095 -0.00000 0.00000 0.00000 0.00000 3.14095 D60 -0.05873 0.00000 0.00000 -0.00000 0.00000 -0.05873 D61 0.06076 0.00000 -0.00000 -0.00000 -0.00000 0.06076 D62 -3.13892 0.00000 0.00000 -0.00000 0.00000 -3.13892 D63 -3.11008 -0.00000 -0.00000 0.00000 -0.00000 -3.11008 D64 0.09294 -0.00000 -0.00000 0.00000 -0.00000 0.09294 D65 0.09039 -0.00000 -0.00000 0.00000 -0.00000 0.09039 D66 -2.98977 -0.00000 -0.00000 0.00000 -0.00000 -2.98977 D67 -0.03950 0.00000 0.00000 -0.00000 0.00000 -0.03950 D68 3.03772 0.00000 0.00000 -0.00000 0.00000 3.03772 D69 3.05696 -0.00000 0.00000 -0.00000 0.00000 3.05696 D70 -0.04207 0.00000 0.00000 -0.00000 0.00000 -0.04207 D71 0.07943 0.00000 -0.00000 0.00000 -0.00000 0.07943 D72 -3.11948 0.00000 -0.00000 0.00000 -0.00000 -3.11948 D73 -3.07084 0.00000 -0.00000 0.00000 -0.00000 -3.07084 D74 0.01344 0.00000 -0.00000 0.00000 -0.00000 0.01343 D75 0.00547 -0.00000 0.00000 0.00000 0.00000 0.00548 D76 3.13649 -0.00000 -0.00000 -0.00000 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D95 -0.00100 -0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D96 3.14129 -0.00000 0.00000 0.00000 0.00000 3.14129 D97 3.13878 -0.00000 -0.00000 -0.00000 -0.00000 3.13878 D98 -0.00211 -0.00000 -0.00000 0.00000 -0.00000 -0.00211 D99 0.00127 -0.00000 0.00000 -0.00000 0.00000 0.00127 D100 -3.14101 -0.00000 0.00000 0.00000 0.00000 -3.14101 D101 -3.14102 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D102 -0.00012 -0.00000 -0.00000 0.00000 -0.00000 -0.00012 D103 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D104 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D105 -3.14048 0.00000 0.00000 -0.00000 0.00000 -3.14048 D106 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 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=-2.413172D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189128 5.348775 7.722802 2 9 0 -0.345432 7.423372 1.452407 3 9 0 2.948269 10.165692 4.809973 4 8 0 2.718539 5.927427 5.037919 5 1 0 1.770806 5.741466 4.992158 6 7 0 5.181580 6.079629 1.631563 7 7 0 4.919069 8.144132 2.521560 8 7 0 4.750291 7.192604 3.467525 9 7 0 1.878815 7.720682 8.749004 10 7 0 -0.095699 9.158462 15.950902 11 6 0 5.175233 7.425977 1.443127 12 6 0 4.906184 5.971964 2.918216 13 6 0 4.411839 7.545791 4.823397 14 6 0 2.910783 7.319998 5.133461 15 6 0 2.010852 8.103652 4.117716 16 6 0 1.194630 7.402369 3.224257 17 6 0 0.434507 8.112693 2.306099 18 6 0 0.409005 9.509903 2.294823 19 6 0 1.248553 10.186705 3.156515 20 6 0 2.045480 9.496291 4.026994 21 6 0 2.558668 7.840120 6.470723 22 6 0 2.200620 7.117795 7.595228 23 6 0 1.755483 5.497124 9.348257 24 6 0 1.636426 6.840597 9.730744 25 6 0 1.267196 7.315451 11.073830 26 6 0 1.078094 6.427461 12.141862 27 6 0 0.727432 6.897145 13.397885 28 6 0 0.560996 8.273577 13.604077 29 6 0 0.750006 9.170867 12.543211 30 6 0 1.100058 8.690662 11.291816 31 6 0 0.198896 8.761901 14.898398 32 1 0 5.370849 7.891880 0.486716 33 1 0 4.811329 5.058995 3.487820 34 1 0 1.176818 6.319830 3.183100 35 1 0 -0.311566 10.012474 1.650454 36 1 0 2.570866 8.917494 6.599151 37 1 0 1.598821 4.614576 9.953465 38 1 0 1.207623 5.359287 12.005239 39 1 0 0.583345 6.205099 14.220267 40 1 0 0.621177 10.235504 12.705347 41 1 0 1.247653 9.376696 10.465416 42 1 0 4.667945 8.593802 4.963855 43 1 0 4.993835 6.930079 5.513719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.074305 0.000000 3 F 5.680102 5.444449 0.000000 4 O 2.797089 4.947895 4.250603 0.000000 5 H 2.790272 4.453886 4.581854 0.966889 0.000000 6 N 6.825841 5.690835 5.637896 4.206305 4.800139 7 N 6.505345 5.420106 3.634225 4.011007 4.667785 8 N 5.297796 5.484556 3.726754 2.862661 3.647964 9 N 2.602946 7.633871 4.757916 4.206310 4.247688 10 N 9.350710 14.604083 11.593125 11.724023 11.629866 11 C 7.257127 5.520673 4.878632 4.604729 5.198396 12 C 5.554709 5.642220 4.999952 3.046459 3.766292 13 C 4.263082 5.831825 3.001016 2.352103 3.202987 14 C 3.333346 4.915666 2.864266 1.409021 1.952250 15 C 4.540679 3.621978 2.368539 2.466485 2.530256 16 C 5.044123 2.347698 3.636715 2.790541 2.493201 17 C 6.329187 1.346201 4.099170 4.177922 3.824045 18 C 7.067303 2.373278 3.633718 5.068793 4.830242 19 C 6.718721 3.616736 2.371370 4.882825 4.837611 20 C 5.557114 4.079454 1.369738 3.769850 3.886605 21 C 2.812660 5.813000 2.884123 2.395178 2.685374 22 C 1.773651 6.656576 4.195987 2.867934 2.975735 23 C 1.688834 8.394565 6.619237 4.437528 4.362974 24 C 2.561805 8.532189 6.082037 4.901781 4.866246 25 C 3.993390 9.756228 7.084192 6.361228 6.302205 26 C 4.682527 10.829714 8.439699 7.308016 7.215866 27 C 6.061401 12.005099 9.453452 8.648346 8.548712 28 C 6.767177 12.215054 9.306742 9.139938 9.057615 29 C 6.317896 11.280942 8.100927 8.409782 8.355910 30 C 5.009206 10.025439 6.899702 7.026106 6.988087 31 C 8.191436 13.523410 10.550166 10.564652 10.475090 32 H 8.303714 5.816178 5.452491 5.622035 6.154965 33 H 4.989487 6.027052 5.594410 2.745315 3.460286 34 H 4.751485 2.555454 4.536012 2.443612 1.989979 35 H 8.054624 2.596886 4.542308 6.110979 5.809025 36 H 3.760860 6.101325 2.213954 3.376352 3.648243 37 H 2.421439 9.161737 7.687093 5.209600 5.090582 38 H 4.393487 10.864377 8.826281 7.151866 7.046030 39 H 6.747509 12.859434 10.480114 9.431419 9.315740 40 H 7.152926 11.639204 8.231474 9.041455 9.000629 41 H 4.963109 9.358831 5.958074 6.596869 6.591293 42 H 4.928135 6.231703 2.334910 3.303820 4.065715 43 H 3.904734 6.726467 3.892144 2.531535 3.474585 6 7 8 9 10 6 N 0.000000 7 N 2.263444 0.000000 8 N 2.189859 1.352310 0.000000 9 N 8.016188 6.942875 6.034754 0.000000 10 N 15.568313 14.370942 13.534508 7.604818 0.000000 11 C 1.359486 1.320751 2.081640 8.020539 15.532538 12 C 1.320194 2.208125 1.347593 6.798607 14.318642 13 C 3.595822 2.431820 1.441415 4.675167 12.113628 14 C 4.354116 3.396238 2.485027 3.781224 11.376991 15 C 4.509007 3.317692 2.959271 4.648970 12.065424 16 C 4.492447 3.862051 3.570141 5.576043 12.911866 17 C 5.207979 4.489845 4.563055 6.614433 13.695086 18 C 5.914741 4.717776 5.058841 6.856975 13.669921 19 C 5.887465 4.248288 4.617741 6.144463 12.905837 20 C 5.219846 3.514567 3.596663 5.047568 12.119338 21 C 5.778968 4.610836 3.773816 2.380552 9.932647 22 C 6.747534 5.846832 4.852252 1.340981 8.902510 23 C 8.463145 7.976135 6.813702 2.306193 7.773493 24 C 8.873778 8.027907 7.003426 1.340566 6.860256 25 C 10.295925 9.336177 8.366774 2.437849 5.388878 26 C 11.288312 10.500013 9.450640 3.718207 4.831660 27 C 12.607701 11.722596 10.718337 4.859629 3.508417 28 C 13.019382 11.909313 11.021269 5.061035 2.592654 29 C 12.176152 10.902695 10.113549 4.215834 3.511086 30 C 10.807257 9.581280 8.762871 2.830763 4.832779 31 C 14.423267 13.260761 12.403335 6.459203 1.162675 32 H 2.151918 2.099601 3.123988 8.971567 16.450788 33 H 2.150458 3.234708 2.134578 6.585155 14.007604 34 H 4.301521 4.215466 3.689491 5.782255 13.141305 35 H 6.755907 5.622194 6.072546 7.774284 14.327552 36 H 6.288580 4.768532 4.187149 2.556004 9.727480 37 H 9.178049 8.872148 7.658028 3.343205 7.712817 38 H 11.132133 10.557952 9.423593 4.077960 5.630332 39 H 13.402797 12.626088 11.574111 5.823225 3.489778 40 H 12.676643 11.249677 10.566275 4.853724 3.493931 41 H 10.216819 8.837610 8.124605 2.467148 5.651794 42 H 4.205836 2.496011 2.051618 4.782148 11.988593 43 H 3.978649 3.229943 2.077292 4.560205 11.823867 11 12 13 14 15 11 C 0.000000 12 C 2.088643 0.000000 13 C 3.467470 2.520123 0.000000 14 C 4.330996 3.272022 1.549288 0.000000 15 C 4.198330 3.790229 2.563969 1.567075 0.000000 16 C 4.360983 3.989404 3.595588 2.568467 1.398672 17 C 4.867318 4.995328 4.741028 3.841130 2.401438 18 C 5.271153 5.755888 5.125828 4.371778 2.804710 19 C 5.096678 5.585614 4.445143 3.858669 2.417461 20 C 4.556086 4.672676 3.168338 2.590226 1.396021 21 C 5.682838 4.649854 2.496910 1.477425 2.430266 22 C 6.840442 5.523354 3.571515 2.570120 3.619532 23 C 8.826451 7.176198 5.632728 4.735198 5.849595 24 C 9.030527 7.606338 5.681750 4.794667 5.765551 25 C 10.394008 9.031125 7.000697 6.163553 7.040014 26 C 11.499848 9.996869 8.119388 7.298840 8.250247 27 C 12.766316 11.319956 9.355076 8.558420 9.445865 28 C 13.034504 11.762895 9.615561 8.842067 9.598021 29 C 12.076387 10.961173 8.697438 7.937196 8.585898 30 C 10.733273 9.591407 7.356567 6.563748 7.255469 31 C 14.408085 13.170689 10.987878 10.236572 10.951692 32 H 1.081690 3.132760 4.454916 5.288781 4.951625 33 H 3.148936 1.080258 2.850879 3.381175 4.184420 34 H 4.498709 3.754909 3.828697 2.794795 2.179711 35 H 6.069425 6.719960 6.201827 5.455666 3.889038 36 H 5.965897 5.261097 2.902423 2.194490 2.670856 37 H 9.649898 7.891506 6.543905 5.680932 6.811709 38 H 11.470455 9.829990 8.162515 7.346188 8.389859 39 H 13.631994 12.102794 10.235037 9.446164 10.378044 40 H 12.468779 11.503347 9.150345 8.430654 8.956751 41 H 10.031594 9.051921 6.722847 5.951954 6.518927 42 H 3.743885 3.333981 1.087955 2.176915 2.831314 43 H 4.104697 2.768086 1.092869 2.153076 3.496324 16 17 18 19 20 16 C 0.000000 17 C 1.387574 0.000000 18 C 2.433671 1.397488 0.000000 19 C 2.785681 2.384828 1.380369 0.000000 20 C 2.398508 2.733324 2.382992 1.367295 0.000000 21 C 3.548488 4.682996 4.984714 4.266947 2.996344 22 C 4.494261 5.664262 6.084929 5.479672 4.291108 23 C 6.438004 7.627462 8.225955 7.783753 6.662829 24 C 6.545620 7.628118 7.995291 7.386973 6.304983 25 C 7.850389 8.843193 9.089724 8.421895 7.417526 26 C 8.971494 9.999823 10.339890 9.741531 8.729527 27 C 10.196874 11.162038 11.410780 10.769328 9.813583 28 C 10.435572 11.299832 11.377647 10.643512 9.768278 29 C 9.495693 10.296492 10.259664 9.454657 8.620331 30 C 8.170321 9.028849 9.060607 8.273047 7.370244 31 C 11.795141 12.611224 12.627500 11.874495 11.051544 32 H 5.017425 5.265585 5.523327 5.421012 5.115250 33 H 4.317566 5.466087 6.372933 6.252722 5.256446 34 H 1.083467 2.129439 3.399285 3.867631 3.399505 35 H 3.399726 2.143750 1.089501 2.175443 3.386747 36 H 3.947092 4.862307 4.853024 3.900147 2.688314 37 H 7.295025 8.489679 9.167043 8.796012 7.691144 38 H 9.015542 10.111986 10.590448 10.079958 9.026029 39 H 11.077877 12.066833 12.376120 11.777193 10.810763 40 H 9.911941 10.615344 10.437937 9.569544 8.825468 41 H 7.505675 8.296588 8.214601 7.353648 6.488768 42 H 4.063204 5.021666 5.108967 4.182829 2.927374 43 H 4.460790 5.698673 6.167450 5.494465 4.181936 21 22 23 24 25 21 C 0.000000 22 C 1.383641 0.000000 23 C 3.796701 2.428545 0.000000 24 C 3.532324 2.226114 1.401924 0.000000 25 C 4.809549 3.607079 2.553887 1.471630 0.000000 26 C 6.029056 4.733763 3.021360 2.509165 1.401777 27 C 7.226908 5.990810 4.406409 3.778544 2.422305 28 C 7.420466 6.334861 5.219913 4.267633 2.796225 29 C 6.474354 5.549948 4.971429 3.758440 2.422630 30 C 5.108219 4.165322 3.795483 2.479390 1.402376 31 C 8.800221 7.748953 6.624635 5.697591 4.226204 32 H 6.612064 7.821797 9.865731 10.025127 11.369222 33 H 4.659061 5.284435 6.623811 7.226909 8.671794 34 H 3.876759 4.599108 6.246668 6.584382 7.953807 35 H 6.016009 7.073231 9.160636 8.896436 9.928063 36 H 1.085070 2.090016 4.463335 3.872151 4.928371 37 H 4.843028 3.491353 1.081531 2.237451 2.942774 38 H 6.213752 4.850421 2.716376 2.747995 2.167406 39 H 8.162758 6.880387 5.060792 4.654960 3.405965 40 H 6.954299 6.190967 5.916837 4.626488 3.406743 41 H 4.476315 3.774753 4.069031 2.668836 2.149251 42 H 2.699582 3.897488 6.106950 5.914987 7.108521 43 H 2.770211 3.488548 5.219575 5.391058 6.704564 26 27 28 29 30 26 C 0.000000 27 C 1.386059 0.000000 28 C 2.411142 1.401706 0.000000 29 C 2.791952 2.429154 1.402245 0.000000 30 C 2.417672 2.791251 2.410622 1.385324 0.000000 31 C 3.717672 2.451163 1.429980 2.453136 3.718144 32 H 12.506586 13.756784 13.976607 12.974863 11.645939 33 H 9.523770 10.875036 11.434051 10.742530 9.373627 34 H 8.959953 10.240952 10.620411 9.793992 8.448551 35 H 11.173769 12.197825 12.110914 10.976675 9.833399 36 H 6.257018 7.328222 7.315954 6.221863 4.922990 37 H 2.889082 4.222970 5.271844 5.309149 4.319077 38 H 1.084639 2.129567 3.386369 3.876464 3.408607 39 H 2.148019 1.084435 2.158423 3.411169 3.875673 40 H 3.876529 3.411091 2.158819 1.084591 2.148007 41 H 3.396646 3.875329 3.396993 2.146451 1.084142 42 H 8.312873 9.462513 9.571991 8.551602 7.265142 43 H 7.714787 8.964561 9.322497 8.511461 7.186623 31 32 33 34 35 31 C 0.000000 32 H 15.336316 0.000000 33 H 12.852522 4.164724 0.000000 34 H 12.007008 5.227975 3.859045 0.000000 35 H 13.316626 6.175844 7.359138 4.266135 0.000000 36 H 8.632956 6.801004 5.439492 4.512276 5.830695 37 H 6.603973 10.704590 7.233414 6.994556 10.085974 38 H 4.578829 12.506912 9.253286 8.874330 11.453456 39 H 2.672994 14.641579 11.592015 11.053707 13.164238 40 H 2.675687 13.317166 11.371738 10.310889 11.096415 41 H 4.596650 10.898618 8.945902 7.898201 8.974349 42 H 10.894760 4.586016 3.833287 4.531005 6.147096 43 H 10.696691 5.132052 2.763789 4.513735 7.250742 36 37 38 39 40 36 H 0.000000 37 H 5.541785 0.000000 38 H 6.614004 2.217523 0.000000 39 H 8.329989 4.665464 2.451830 0.000000 40 H 6.544010 6.334310 4.961005 4.305877 0.000000 41 H 4.112148 4.802416 4.302584 4.959761 2.479378 42 H 2.678939 7.081664 8.486283 10.395721 8.888319 43 H 3.316437 6.049712 7.677410 9.786827 9.042427 41 42 43 41 H 0.000000 42 H 6.525220 0.000000 43 H 6.673763 1.782281 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149780 0.0583448 0.0552109 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4233169001 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-76523.chk" B after Tr= -0.000015 0.000008 -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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 373. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3337 228. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 373. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 2450 2017. Error on total polarization charges = 0.00859 SCF Done: E(RAPF) = -1753.54146661 A.U. after 5 cycles NFock= 5 Conv=0.16D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000000026 0.000000066 2 9 -0.000001171 -0.000000421 0.000000552 3 9 -0.000000704 0.000000038 -0.000000227 4 8 -0.000000231 0.000000015 -0.000000069 5 1 -0.000000231 -0.000000104 0.000000139 6 7 -0.000000990 0.000000173 -0.000000631 7 7 -0.000001016 0.000000145 -0.000000606 8 7 -0.000000709 0.000000184 -0.000000546 9 7 0.000000388 0.000000035 0.000000053 10 7 0.000001807 0.000000023 0.000000438 11 6 -0.000001172 0.000000146 -0.000000657 12 6 -0.000000701 0.000000185 -0.000000545 13 6 -0.000000454 0.000000170 -0.000000495 14 6 -0.000000346 0.000000039 -0.000000176 15 6 -0.000000667 -0.000000127 0.000000020 16 6 -0.000000776 -0.000000206 0.000000225 17 6 -0.000001050 -0.000000294 0.000000364 18 6 -0.000001201 -0.000000305 0.000000338 19 6 -0.000001113 -0.000000224 0.000000097 20 6 -0.000000852 -0.000000104 -0.000000045 21 6 -0.000000121 0.000000032 -0.000000101 22 6 0.000000192 0.000000012 0.000000020 23 6 0.000000752 0.000000018 0.000000147 24 6 0.000000692 0.000000023 0.000000131 25 6 0.000000935 0.000000032 0.000000205 26 6 0.000001259 0.000000034 0.000000271 27 6 0.000001483 0.000000027 0.000000333 28 6 0.000001387 0.000000019 0.000000329 29 6 0.000001068 0.000000023 0.000000254 30 6 0.000000845 0.000000015 0.000000191 31 6 0.000001611 0.000000036 0.000000419 32 1 -0.000001431 0.000000149 -0.000000705 33 1 -0.000000480 0.000000173 -0.000000501 34 1 -0.000000680 -0.000000206 0.000000252 35 1 -0.000001393 -0.000000418 0.000000476 36 1 -0.000000207 0.000000037 -0.000000126 37 1 0.000000975 0.000000029 0.000000210 38 1 0.000001340 0.000000047 0.000000273 39 1 0.000001735 0.000000046 0.000000384 40 1 0.000000987 0.000000012 0.000000261 41 1 0.000000590 0.000000007 0.000000150 42 1 -0.000000529 0.000000204 -0.000000573 43 1 -0.000000234 0.000000256 -0.000000596 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001807 RMS 0.000000603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000034 RMS 0.000000007 Search for a local minimum. Step number 68 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 68 DE= 3.82D-11 DEPred=-2.41D-12 R=-1.58D+01 Trust test=-1.58D+01 RLast= 3.35D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00056 0.00316 0.00476 0.00587 0.00857 Eigenvalues --- 0.01191 0.01508 0.01533 0.01699 0.01786 Eigenvalues --- 0.01820 0.01877 0.01911 0.02025 0.02064 Eigenvalues --- 0.02066 0.02091 0.02127 0.02132 0.02169 Eigenvalues --- 0.02171 0.02177 0.02201 0.02209 0.02234 Eigenvalues --- 0.02303 0.02376 0.02414 0.02472 0.02514 Eigenvalues --- 0.02536 0.03925 0.04707 0.04798 0.05490 Eigenvalues --- 0.05855 0.06245 0.06560 0.07218 0.07379 Eigenvalues --- 0.07726 0.08354 0.09424 0.12147 0.12684 Eigenvalues --- 0.15152 0.15728 0.15854 0.15910 0.15957 Eigenvalues --- 0.15991 0.16004 0.16006 0.16034 0.16093 Eigenvalues --- 0.16239 0.16606 0.18820 0.20706 0.22037 Eigenvalues --- 0.22668 0.22955 0.23129 0.23551 0.23753 Eigenvalues --- 0.23902 0.24292 0.24463 0.24774 0.24947 Eigenvalues --- 0.25052 0.25192 0.25449 0.25814 0.26142 Eigenvalues --- 0.27326 0.28578 0.31820 0.33273 0.34256 Eigenvalues --- 0.34399 0.34718 0.34965 0.35211 0.35322 Eigenvalues --- 0.35356 0.35379 0.35446 0.35557 0.35751 Eigenvalues --- 0.35836 0.35949 0.36398 0.36745 0.39764 Eigenvalues --- 0.40313 0.40669 0.41293 0.41753 0.42401 Eigenvalues --- 0.42955 0.43649 0.44581 0.45496 0.45628 Eigenvalues --- 0.46304 0.46480 0.46729 0.46899 0.48772 Eigenvalues --- 0.49255 0.50392 0.51459 0.51757 0.52166 Eigenvalues --- 0.53316 0.54250 0.54381 0.55728 0.56838 Eigenvalues --- 0.59847 0.66232 1.26397 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-7.85391470D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.61550517D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002139 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35171 0.00000 0.00000 -0.00000 -0.00000 3.35171 R2 3.19143 -0.00000 0.00000 0.00000 0.00000 3.19143 R3 2.54395 -0.00000 0.00000 -0.00000 -0.00000 2.54395 R4 2.58843 0.00000 0.00000 0.00000 0.00000 2.58843 R5 1.82716 0.00000 0.00000 0.00000 0.00000 1.82716 R6 2.66266 -0.00000 0.00000 -0.00000 -0.00000 2.66266 R7 2.56906 -0.00000 0.00000 -0.00000 -0.00000 2.56906 R8 2.49480 0.00000 0.00000 0.00000 0.00000 2.49480 R9 2.55550 -0.00000 0.00000 -0.00000 -0.00000 2.55550 R10 2.49586 0.00000 0.00000 0.00000 0.00000 2.49586 R11 2.54658 -0.00000 0.00000 0.00000 0.00000 2.54658 R12 2.72388 -0.00000 0.00000 -0.00000 -0.00000 2.72388 R13 2.53409 -0.00000 0.00000 -0.00000 -0.00000 2.53409 R14 2.53330 0.00000 0.00000 0.00000 0.00000 2.53330 R15 2.19714 -0.00000 0.00000 -0.00000 -0.00000 2.19714 R16 2.04410 -0.00000 0.00000 -0.00000 -0.00000 2.04410 R17 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92773 -0.00000 0.00000 -0.00000 -0.00000 2.92773 R19 2.05594 -0.00000 0.00000 -0.00000 -0.00000 2.05594 R20 2.06522 0.00000 0.00000 -0.00000 -0.00000 2.06522 R21 2.96134 -0.00000 0.00000 0.00000 0.00000 2.96134 R22 2.79193 0.00000 0.00000 0.00000 0.00000 2.79193 R23 2.64311 -0.00000 0.00000 -0.00000 -0.00000 2.64311 R24 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R25 2.62214 -0.00000 0.00000 -0.00000 -0.00000 2.62214 R26 2.04746 -0.00000 0.00000 -0.00000 -0.00000 2.04746 R27 2.64087 -0.00000 0.00000 0.00000 0.00000 2.64087 R28 2.60852 -0.00000 0.00000 -0.00000 -0.00000 2.60852 R29 2.05886 -0.00000 0.00000 -0.00000 -0.00000 2.05886 R30 2.58381 0.00000 0.00000 0.00000 0.00000 2.58381 R31 2.61470 0.00000 0.00000 0.00000 0.00000 2.61470 R32 2.05049 0.00000 0.00000 0.00000 0.00000 2.05049 R33 2.64925 0.00000 0.00000 0.00000 0.00000 2.64925 R34 2.04380 0.00000 0.00000 0.00000 0.00000 2.04380 R35 2.78098 0.00000 0.00000 0.00000 0.00000 2.78098 R36 2.64897 0.00000 0.00000 0.00000 0.00000 2.64897 R37 2.65011 0.00000 0.00000 0.00000 0.00000 2.65011 R38 2.61927 0.00000 0.00000 -0.00000 -0.00000 2.61927 R39 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R40 2.64884 0.00000 0.00000 0.00000 0.00000 2.64884 R41 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R42 2.64986 0.00000 0.00000 0.00000 0.00000 2.64986 R43 2.70227 0.00000 0.00000 -0.00000 -0.00000 2.70227 R44 2.61788 0.00000 0.00000 -0.00000 -0.00000 2.61788 R45 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R46 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 A1 1.55408 0.00000 0.00000 0.00000 0.00000 1.55408 A2 1.90395 0.00000 0.00000 0.00000 0.00000 1.90395 A3 1.78736 -0.00000 0.00000 -0.00000 -0.00000 1.78736 A4 1.78522 0.00000 0.00000 0.00000 0.00000 1.78522 A5 1.91534 -0.00000 0.00000 -0.00000 -0.00000 1.91534 A6 2.11169 0.00000 0.00000 -0.00000 -0.00000 2.11169 A7 2.25562 0.00000 0.00000 0.00000 0.00000 2.25562 A8 1.95879 -0.00000 0.00000 0.00000 0.00000 1.95879 A9 2.01111 -0.00000 0.00000 0.00000 0.00000 2.01111 A10 2.15108 0.00000 0.00000 0.00000 0.00000 2.15108 A11 2.12097 0.00000 0.00000 -0.00000 -0.00000 2.12097 A12 1.92573 0.00000 0.00000 0.00000 0.00000 1.92573 A13 2.21571 -0.00000 0.00000 -0.00000 -0.00000 2.21571 A14 2.14175 -0.00000 0.00000 0.00000 0.00000 2.14175 A15 1.96064 0.00000 0.00000 -0.00000 -0.00000 1.96064 A16 1.87779 -0.00000 0.00000 -0.00000 -0.00000 1.87779 A17 1.90825 -0.00000 0.00000 0.00000 0.00000 1.90825 A18 1.92050 -0.00000 0.00000 -0.00000 -0.00000 1.92050 A19 1.88329 0.00000 0.00000 -0.00000 -0.00000 1.88329 A20 1.91325 -0.00000 0.00000 0.00000 0.00000 1.91325 A21 1.83657 0.00000 0.00000 0.00000 0.00000 1.83657 A22 1.95189 -0.00000 0.00000 0.00000 0.00000 1.95189 A23 1.95713 0.00000 0.00000 0.00000 0.00000 1.95713 A24 1.93242 0.00000 0.00000 0.00000 0.00000 1.93242 A25 1.93987 -0.00000 0.00000 0.00000 0.00000 1.93987 A26 1.84811 -0.00000 0.00000 -0.00000 -0.00000 1.84811 A27 2.09260 -0.00000 0.00000 -0.00000 -0.00000 2.09260 A28 2.12556 0.00000 0.00000 0.00000 0.00000 2.12556 A29 2.06365 -0.00000 0.00000 0.00000 0.00000 2.06365 A30 2.07796 0.00000 0.00000 -0.00000 -0.00000 2.07796 A31 2.13509 -0.00000 0.00000 0.00000 0.00000 2.13509 A32 2.06842 -0.00000 0.00000 -0.00000 -0.00000 2.06842 A33 2.06561 -0.00000 0.00000 -0.00000 -0.00000 2.06561 A34 2.09008 -0.00000 0.00000 -0.00000 -0.00000 2.09008 A35 2.12604 0.00000 0.00000 0.00000 0.00000 2.12604 A36 2.06471 -0.00000 0.00000 -0.00000 -0.00000 2.06471 A37 2.06921 -0.00000 0.00000 0.00000 0.00000 2.06921 A38 2.14753 0.00000 0.00000 -0.00000 -0.00000 2.14753 A39 2.09941 0.00000 0.00000 0.00000 0.00000 2.09941 A40 2.05638 0.00000 0.00000 0.00000 0.00000 2.05638 A41 2.09590 0.00000 0.00000 -0.00000 -0.00000 2.09590 A42 2.13015 -0.00000 0.00000 -0.00000 -0.00000 2.13015 A43 2.23128 0.00000 0.00000 0.00000 0.00000 2.23128 A44 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 A45 2.00983 -0.00000 0.00000 -0.00000 -0.00000 2.00983 A46 1.96597 0.00000 0.00000 -0.00000 -0.00000 1.96597 A47 2.19053 0.00000 0.00000 0.00000 0.00000 2.19053 A48 2.12545 -0.00000 0.00000 -0.00000 -0.00000 2.12545 A49 1.94827 -0.00000 0.00000 0.00000 0.00000 1.94827 A50 2.09913 0.00000 0.00000 -0.00000 -0.00000 2.09913 A51 2.23575 0.00000 0.00000 0.00000 0.00000 2.23575 A52 1.99761 0.00000 0.00000 -0.00000 -0.00000 1.99761 A53 2.09658 -0.00000 0.00000 -0.00000 -0.00000 2.09658 A54 2.18894 0.00000 0.00000 0.00000 0.00000 2.18894 A55 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A56 2.08081 -0.00000 0.00000 -0.00000 -0.00000 2.08081 A57 2.07910 0.00000 0.00000 -0.00000 -0.00000 2.07910 A58 2.10587 0.00000 0.00000 0.00000 0.00000 2.10587 A59 2.10805 0.00000 0.00000 0.00000 0.00000 2.10805 A60 2.06926 -0.00000 0.00000 -0.00000 -0.00000 2.06926 A61 2.08989 -0.00000 0.00000 0.00000 0.00000 2.08989 A62 2.09968 0.00000 0.00000 -0.00000 -0.00000 2.09968 A63 2.09362 -0.00000 0.00000 -0.00000 -0.00000 2.09362 A64 2.09562 -0.00000 0.00000 -0.00000 -0.00000 2.09562 A65 2.09272 0.00000 0.00000 0.00000 0.00000 2.09272 A66 2.09484 -0.00000 0.00000 0.00000 0.00000 2.09485 A67 2.08939 -0.00000 0.00000 0.00000 0.00000 2.08939 A68 2.09326 -0.00000 0.00000 -0.00000 -0.00000 2.09326 A69 2.10054 0.00000 0.00000 -0.00000 -0.00000 2.10054 A70 2.10651 0.00000 0.00000 0.00000 0.00000 2.10651 A71 2.07810 0.00000 0.00000 -0.00000 -0.00000 2.07810 A72 2.09858 -0.00000 0.00000 -0.00000 -0.00000 2.09858 A73 3.14117 0.00000 0.00000 -0.00000 -0.00000 3.14116 A74 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14140 D1 -0.00601 0.00000 0.00000 0.00000 0.00000 -0.00601 D2 3.08279 0.00000 0.00000 0.00000 0.00000 3.08279 D3 0.00033 -0.00000 0.00000 0.00000 0.00000 0.00033 D4 3.13427 -0.00000 0.00000 0.00000 0.00000 3.13428 D5 -2.88654 -0.00000 0.00000 0.00000 0.00000 -2.88653 D6 -0.78743 0.00000 0.00000 0.00000 0.00000 -0.78743 D7 1.28560 -0.00000 0.00000 0.00000 0.00000 1.28560 D8 0.00247 -0.00000 0.00000 0.00000 0.00000 0.00247 D9 3.13680 -0.00000 0.00000 0.00000 0.00000 3.13680 D10 -0.00473 0.00000 0.00000 -0.00000 -0.00000 -0.00473 D11 3.13787 0.00000 0.00000 0.00000 0.00000 3.13787 D12 -0.00371 0.00000 0.00000 0.00000 0.00000 -0.00371 D13 -3.11325 0.00000 0.00000 0.00000 0.00000 -3.11325 D14 0.00075 -0.00000 0.00000 -0.00000 -0.00000 0.00075 D15 -3.13372 -0.00000 0.00000 0.00000 0.00000 -3.13372 D16 0.00561 -0.00000 0.00000 0.00000 0.00000 0.00561 D17 -3.13694 -0.00000 0.00000 -0.00000 -0.00000 -3.13694 D18 3.11173 -0.00000 0.00000 -0.00000 -0.00000 3.11173 D19 -0.03082 -0.00000 0.00000 -0.00000 -0.00000 -0.03082 D20 1.78401 -0.00000 0.00000 0.00000 0.00000 1.78401 D21 -0.33228 -0.00000 0.00000 0.00000 0.00000 -0.33228 D22 -2.40893 0.00000 0.00000 0.00000 0.00000 -2.40893 D23 -1.31864 -0.00000 0.00000 0.00000 0.00000 -1.31864 D24 2.84826 -0.00000 0.00000 0.00000 0.00000 2.84826 D25 0.77161 0.00000 0.00000 0.00000 0.00000 0.77161 D26 0.01023 -0.00000 0.00000 -0.00000 -0.00000 0.01022 D27 -3.08082 -0.00000 0.00000 -0.00000 -0.00000 -3.08082 D28 -0.01016 0.00000 0.00000 0.00000 0.00000 -0.01016 D29 3.14140 0.00000 0.00000 -0.00000 -0.00000 3.14140 D30 1.13872 0.00000 0.00000 0.00000 0.00000 1.13873 D31 -0.97318 0.00000 0.00000 0.00000 0.00000 -0.97318 D32 -3.02214 0.00000 0.00000 0.00000 0.00000 -3.02213 D33 -3.05283 0.00000 0.00000 0.00000 0.00000 -3.05283 D34 1.11845 0.00000 0.00000 0.00000 0.00000 1.11845 D35 -0.93050 0.00000 0.00000 0.00000 0.00000 -0.93050 D36 -0.96598 -0.00000 0.00000 0.00000 0.00000 -0.96598 D37 -3.07789 0.00000 0.00000 0.00000 0.00000 -3.07789 D38 1.15634 -0.00000 0.00000 0.00000 0.00000 1.15634 D39 -0.04641 -0.00000 0.00000 0.00000 0.00000 -0.04641 D40 -3.13060 -0.00000 0.00000 0.00000 0.00000 -3.13060 D41 1.99573 0.00000 0.00000 0.00000 0.00000 1.99573 D42 -1.08846 -0.00000 0.00000 0.00000 0.00000 -1.08846 D43 -2.18300 0.00000 0.00000 0.00000 0.00000 -2.18300 D44 1.01599 0.00000 0.00000 0.00000 0.00000 1.01599 D45 0.10692 -0.00000 0.00000 -0.00000 -0.00000 0.10692 D46 -3.02585 -0.00000 0.00000 -0.00000 -0.00000 -3.02585 D47 -1.94341 -0.00000 0.00000 -0.00000 -0.00000 -1.94341 D48 1.20700 -0.00000 0.00000 -0.00000 -0.00000 1.20700 D49 2.24017 -0.00000 0.00000 -0.00000 -0.00000 2.24017 D50 -0.89260 -0.00000 0.00000 -0.00000 -0.00000 -0.89261 D51 -3.10891 -0.00000 0.00000 -0.00000 -0.00000 -3.10891 D52 -0.03118 -0.00000 0.00000 -0.00000 -0.00000 -0.03118 D53 -0.02270 -0.00000 0.00000 0.00000 0.00000 -0.02270 D54 3.05504 0.00000 0.00000 -0.00000 -0.00000 3.05504 D55 0.05869 0.00000 0.00000 0.00000 0.00000 0.05869 D56 -3.12455 0.00000 0.00000 0.00000 0.00000 -3.12455 D57 -3.02642 0.00000 0.00000 0.00000 0.00000 -3.02642 D58 0.07352 0.00000 0.00000 -0.00000 -0.00000 0.07352 D59 3.14095 0.00000 0.00000 0.00000 0.00000 3.14095 D60 -0.05873 -0.00000 0.00000 -0.00000 -0.00000 -0.05873 D61 0.06076 -0.00000 0.00000 0.00000 0.00000 0.06076 D62 -3.13892 -0.00000 0.00000 0.00000 0.00000 -3.13892 D63 -3.11008 0.00000 0.00000 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0.07278 D82 -3.06877 -0.00000 0.00000 -0.00003 -0.00003 -3.06880 D83 -3.13895 0.00000 0.00000 -0.00000 -0.00000 -3.13895 D84 0.00805 -0.00000 0.00000 -0.00000 -0.00000 0.00805 D85 0.00263 0.00000 0.00000 -0.00000 -0.00000 0.00263 D86 -3.13355 -0.00000 0.00000 -0.00000 -0.00000 -3.13355 D87 3.13923 0.00000 0.00000 0.00000 0.00000 3.13923 D88 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D89 -0.00236 0.00000 0.00000 0.00000 0.00000 -0.00236 D90 3.14038 -0.00000 0.00000 0.00000 0.00000 3.14038 D91 -0.00097 -0.00000 0.00000 0.00000 0.00000 -0.00097 D92 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D93 3.13533 0.00000 0.00000 0.00000 0.00000 3.13534 D94 -0.00445 0.00000 0.00000 0.00000 0.00000 -0.00444 D95 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D96 3.14129 0.00000 0.00000 -0.00000 -0.00000 3.14129 D97 3.13878 0.00000 0.00000 0.00000 0.00000 3.13878 D98 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D99 0.00127 0.00000 0.00000 -0.00000 -0.00000 0.00127 D100 -3.14101 0.00000 0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D102 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D103 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D104 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D105 -3.14048 -0.00000 0.00000 -0.00000 -0.00000 -3.14048 D106 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.397674D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189140 5.348774 7.722804 2 9 0 -0.345437 7.423356 1.452417 3 9 0 2.948261 10.165692 4.809971 4 8 0 2.718550 5.927426 5.037921 5 1 0 1.770817 5.741460 4.992161 6 7 0 5.181581 6.079640 1.631558 7 7 0 4.919064 8.144141 2.521556 8 7 0 4.750293 7.192613 3.467522 9 7 0 1.878818 7.720681 8.749004 10 7 0 -0.095706 9.158467 15.950898 11 6 0 5.175229 7.425988 1.443123 12 6 0 4.906188 5.971973 2.918212 13 6 0 4.411843 7.545797 4.823394 14 6 0 2.910788 7.319998 5.133461 15 6 0 2.010851 8.103647 4.117719 16 6 0 1.194630 7.402360 3.224262 17 6 0 0.434501 8.112680 2.306106 18 6 0 0.408993 9.509890 2.294828 19 6 0 1.248541 10.186696 3.156518 20 6 0 2.045473 9.496287 4.026995 21 6 0 2.558672 7.840119 6.470724 22 6 0 2.200627 7.117794 7.595229 23 6 0 1.755492 5.497123 9.348259 24 6 0 1.636429 6.840596 9.730745 25 6 0 1.267197 7.315451 11.073829 26 6 0 1.078056 6.427459 12.141854 27 6 0 0.727392 6.897144 13.397876 28 6 0 0.560993 8.273579 13.604075 29 6 0 0.750041 9.170871 12.543218 30 6 0 1.100095 8.690665 11.291823 31 6 0 0.198891 8.761904 14.898394 32 1 0 5.370841 7.891892 0.486711 33 1 0 4.811339 5.059004 3.487815 34 1 0 1.176822 6.319821 3.183105 35 1 0 -0.311582 10.012458 1.650461 36 1 0 2.570867 8.917493 6.599152 37 1 0 1.598834 4.614575 9.953467 38 1 0 1.207554 5.359282 12.005224 39 1 0 0.583275 6.205096 14.220250 40 1 0 0.621240 10.235511 12.705359 41 1 0 1.247718 9.376700 10.465430 42 1 0 4.667944 8.593809 4.963852 43 1 0 4.993842 6.930088 5.513715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.074301 0.000000 3 F 5.680102 5.444449 0.000000 4 O 2.797090 4.947895 4.250603 0.000000 5 H 2.790271 4.453885 4.581854 0.966889 0.000000 6 N 6.825845 5.690835 5.637894 4.206305 4.800138 7 N 6.505347 5.420108 3.634222 4.011008 4.667785 8 N 5.297799 5.484556 3.726753 2.862662 3.647964 9 N 2.602946 7.633866 4.757916 4.206310 4.247688 10 N 9.350711 14.604072 11.593123 11.724023 11.629865 11 C 7.257130 5.520674 4.878629 4.604729 5.198396 12 C 5.554713 5.642219 4.999951 3.046460 3.766292 13 C 4.263085 5.831826 3.001016 2.352103 3.202987 14 C 3.333346 4.915666 2.864266 1.409021 1.952250 15 C 4.540678 3.621978 2.368539 2.466485 2.530255 16 C 5.044120 2.347698 3.636715 2.790541 2.493200 17 C 6.329183 1.346201 4.099170 4.177922 3.824044 18 C 7.067300 2.373278 3.633718 5.068793 4.830241 19 C 6.718719 3.616736 2.371370 4.882825 4.837610 20 C 5.557113 4.079454 1.369738 3.769850 3.886605 21 C 2.812660 5.812999 2.884124 2.395178 2.685374 22 C 1.773651 6.656573 4.195987 2.867934 2.975735 23 C 1.688834 8.394558 6.619237 4.437528 4.362973 24 C 2.561805 8.532181 6.082038 4.901781 4.866245 25 C 3.993390 9.756219 7.084192 6.361228 6.302204 26 C 4.682528 10.829691 8.439701 7.308017 7.215859 27 C 6.061402 12.005076 9.453453 8.648347 8.548707 28 C 6.767178 12.215044 9.306740 9.139939 9.057614 29 C 6.317897 11.280946 8.100922 8.409782 8.355914 30 C 5.009206 10.025445 6.899698 7.026107 6.988092 31 C 8.191437 13.523399 10.550163 10.564652 10.475090 32 H 8.303717 5.816180 5.452488 5.622036 6.154965 33 H 4.989492 6.027051 5.594409 2.745314 3.460285 34 H 4.751482 2.555454 4.536012 2.443612 1.989978 35 H 8.054620 2.596886 4.542308 6.110979 5.809024 36 H 3.760860 6.101325 2.213955 3.376352 3.648244 37 H 2.421439 9.161730 7.687093 5.209600 5.090581 38 H 4.393489 10.864342 8.826285 7.151867 7.046019 39 H 6.747510 12.859403 10.480116 9.431419 9.315731 40 H 7.152927 11.639218 8.231467 9.041455 9.000636 41 H 4.963110 9.358852 5.958068 6.596869 6.591303 42 H 4.928138 6.231704 2.334909 3.303819 4.065715 43 H 3.904739 6.726467 3.892144 2.531534 3.474585 6 7 8 9 10 6 N 0.000000 7 N 2.263444 0.000000 8 N 2.189859 1.352310 0.000000 9 N 8.016190 6.942875 6.034756 0.000000 10 N 15.568315 14.370942 13.534510 7.604817 0.000000 11 C 1.359486 1.320751 2.081640 8.020540 15.532539 12 C 1.320194 2.208125 1.347593 6.798609 14.318645 13 C 3.595822 2.431820 1.441415 4.675170 12.113630 14 C 4.354115 3.396238 2.485027 3.781224 11.376990 15 C 4.509006 3.317692 2.959271 4.648968 12.065420 16 C 4.492447 3.862052 3.570141 5.576039 12.911860 17 C 5.207979 4.489846 4.563055 6.614428 13.695077 18 C 5.914739 4.717777 5.058841 6.856970 13.669911 19 C 5.887463 4.248288 4.617740 6.144459 12.905828 20 C 5.219844 3.514566 3.596662 5.047566 12.119333 21 C 5.778968 4.610836 3.773816 2.380552 9.932646 22 C 6.747535 5.846833 4.852254 1.340981 8.902510 23 C 8.463149 7.976138 6.813706 2.306193 7.773494 24 C 8.873781 8.027909 7.003429 1.340566 6.860257 25 C 10.295928 9.336179 8.366777 2.437848 5.388878 26 C 11.288322 10.500022 9.450651 3.718208 4.831660 27 C 12.607710 11.722604 10.718347 4.859630 3.508417 28 C 13.019385 11.909314 11.021272 5.061035 2.592654 29 C 12.176148 10.902689 10.113544 4.215833 3.511086 30 C 10.807253 9.581273 8.762865 2.830761 4.832779 31 C 14.423269 13.260761 12.403337 6.459203 1.162675 32 H 2.151918 2.099601 3.123988 8.971567 16.450787 33 H 2.150458 3.234708 2.134578 6.585158 14.007609 34 H 4.301521 4.215468 3.689492 5.782252 13.141300 35 H 6.755905 5.622195 6.072546 7.774279 14.327540 36 H 6.288579 4.768531 4.187149 2.556004 9.727478 37 H 9.178054 8.872151 7.658032 3.343205 7.712820 38 H 11.132150 10.557969 9.423612 4.077962 5.630332 39 H 13.402811 12.626100 11.574126 5.823226 3.489778 40 H 12.676634 11.249665 10.566264 4.853722 3.493932 41 H 10.216809 8.837596 8.124591 2.467145 5.651794 42 H 4.205836 2.496011 2.051618 4.782150 11.988594 43 H 3.978650 3.229943 2.077292 4.560209 11.823872 11 12 13 14 15 11 C 0.000000 12 C 2.088643 0.000000 13 C 3.467470 2.520123 0.000000 14 C 4.330996 3.272022 1.549288 0.000000 15 C 4.198329 3.790228 2.563969 1.567075 0.000000 16 C 4.360984 3.989404 3.595588 2.568467 1.398672 17 C 4.867318 4.995327 4.741028 3.841130 2.401438 18 C 5.271153 5.755887 5.125828 4.371778 2.804710 19 C 5.096676 5.585612 4.445143 3.858669 2.417461 20 C 4.556084 4.672674 3.168338 2.590226 1.396021 21 C 5.682838 4.649854 2.496910 1.477425 2.430265 22 C 6.840443 5.523356 3.571517 2.570120 3.619531 23 C 8.826455 7.176203 5.632732 4.735199 5.849592 24 C 9.030529 7.606342 5.681753 4.794667 5.765549 25 C 10.394010 9.031129 7.000700 6.163553 7.040011 26 C 11.499857 9.996881 8.119400 7.298842 8.250240 27 C 12.766324 11.319966 9.355087 8.558421 9.445858 28 C 13.034506 11.762899 9.615564 8.842067 9.598017 29 C 12.076382 10.961170 8.697432 7.937194 8.585898 30 C 10.733267 9.591403 7.356560 6.563746 7.255470 31 C 14.408086 13.170692 10.987880 10.236571 10.951688 32 H 1.081690 3.132760 4.454916 5.288781 4.951625 33 H 3.148936 1.080258 2.850879 3.381174 4.184419 34 H 4.498711 3.754909 3.828697 2.794795 2.179711 35 H 6.069424 6.719958 6.201827 5.455666 3.889038 36 H 5.965896 5.261096 2.902422 2.194490 2.670856 37 H 9.649901 7.891511 6.543908 5.680932 6.811706 38 H 11.470471 9.830009 8.162536 7.346192 8.389849 39 H 13.632006 12.102810 10.235053 9.446166 10.378035 40 H 12.468769 11.503338 9.150333 8.430651 8.956753 41 H 10.031582 9.051910 6.722831 5.951950 6.518932 42 H 3.743885 3.333981 1.087955 2.176915 2.831315 43 H 4.104697 2.768087 1.092869 2.153076 3.496324 16 17 18 19 20 16 C 0.000000 17 C 1.387574 0.000000 18 C 2.433671 1.397488 0.000000 19 C 2.785681 2.384828 1.380368 0.000000 20 C 2.398508 2.733324 2.382992 1.367295 0.000000 21 C 3.548487 4.682995 4.984713 4.266946 2.996344 22 C 4.494259 5.664259 6.084926 5.479670 4.291107 23 C 6.437999 7.627456 8.225950 7.783749 6.662826 24 C 6.545615 7.628112 7.995285 7.386968 6.304980 25 C 7.850383 8.843186 9.089716 8.421889 7.417522 26 C 8.971480 9.999804 10.339871 9.741518 8.729521 27 C 10.196860 11.162019 11.410762 10.769315 9.813576 28 C 10.435566 11.299823 11.377637 10.643504 9.768273 29 C 9.495695 10.296494 10.259665 9.454656 8.620330 30 C 8.170325 9.028854 9.060611 8.273049 7.370244 31 C 11.795135 12.611215 12.627490 11.874487 11.051539 32 H 5.017426 5.265586 5.523327 5.421010 5.115248 33 H 4.317564 5.466085 6.372931 6.252720 5.256445 34 H 1.083467 2.129439 3.399285 3.867631 3.399505 35 H 3.399726 2.143750 1.089501 2.175443 3.386747 36 H 3.947092 4.862307 4.853023 3.900147 2.688314 37 H 7.295021 8.489673 9.167038 8.796008 7.691142 38 H 9.015521 10.111959 10.590422 10.079941 9.026021 39 H 11.077858 12.066808 12.376095 11.777176 10.810754 40 H 9.911948 10.615355 10.437947 9.569548 8.825469 41 H 7.505687 8.296604 8.214617 7.353658 6.488772 42 H 4.063205 5.021667 5.108968 4.182829 2.927375 43 H 4.460790 5.698673 6.167451 5.494465 4.181937 21 22 23 24 25 21 C 0.000000 22 C 1.383641 0.000000 23 C 3.796701 2.428545 0.000000 24 C 3.532324 2.226114 1.401924 0.000000 25 C 4.809549 3.607079 2.553888 1.471631 0.000000 26 C 6.029058 4.733764 3.021360 2.509165 1.401777 27 C 7.226909 5.990810 4.406409 3.778544 2.422305 28 C 7.420465 6.334861 5.219915 4.267633 2.796226 29 C 6.474351 5.549947 4.971431 3.758440 2.422630 30 C 5.108216 4.165321 3.795484 2.479390 1.402376 31 C 8.800220 7.748952 6.624636 5.697591 4.226204 32 H 6.612063 7.821797 9.865734 10.025129 11.369224 33 H 4.659061 5.284438 6.623817 7.226914 8.671800 34 H 3.876758 4.599106 6.246664 6.584377 7.953802 35 H 6.016008 7.073227 9.160630 8.896428 9.928054 36 H 1.085070 2.090016 4.463335 3.872151 4.928371 37 H 4.843028 3.491353 1.081531 2.237451 2.942775 38 H 6.213756 4.850424 2.716376 2.747996 2.167407 39 H 8.162760 6.880388 5.060792 4.654960 3.405965 40 H 6.954295 6.190965 5.916838 4.626488 3.406744 41 H 4.476310 3.774751 4.069033 2.668836 2.149251 42 H 2.699582 3.897490 6.106953 5.914990 7.108524 43 H 2.770212 3.488551 5.219582 5.391064 6.704570 26 27 28 29 30 26 C 0.000000 27 C 1.386059 0.000000 28 C 2.411142 1.401706 0.000000 29 C 2.791952 2.429154 1.402245 0.000000 30 C 2.417672 2.791250 2.410622 1.385324 0.000000 31 C 3.717672 2.451163 1.429980 2.453136 3.718144 32 H 12.506595 13.756791 13.976607 12.974857 11.645933 33 H 9.523783 10.875048 11.434057 10.742528 9.373625 34 H 8.959939 10.240938 10.620406 9.793994 8.448556 35 H 11.173747 12.197803 12.110903 10.976678 9.833404 36 H 6.257020 7.328223 7.315953 6.221859 4.922986 37 H 2.889082 4.222971 5.271847 5.309152 4.319080 38 H 1.084639 2.129567 3.386369 3.876464 3.408607 39 H 2.148019 1.084435 2.158423 3.411169 3.875672 40 H 3.876529 3.411091 2.158819 1.084591 2.148007 41 H 3.396646 3.875329 3.396993 2.146451 1.084142 42 H 8.312886 9.462525 9.571993 8.551594 7.265133 43 H 7.714806 8.964579 9.322502 8.511455 7.186615 31 32 33 34 35 31 C 0.000000 32 H 15.336316 0.000000 33 H 12.852527 4.164723 0.000000 34 H 12.007003 5.227977 3.859044 0.000000 35 H 13.316614 6.175844 7.359137 4.266135 0.000000 36 H 8.632955 6.801003 5.439491 4.512276 5.830695 37 H 6.603975 10.704593 7.233419 6.994552 10.085967 38 H 4.578829 12.506926 9.253307 8.874309 11.453425 39 H 2.672994 14.641590 11.592032 11.053688 13.164208 40 H 2.675687 13.317155 11.371731 10.310898 11.096426 41 H 4.596650 10.898606 8.945893 7.898214 8.974368 42 H 10.894761 4.586015 3.833288 4.531005 6.147097 43 H 10.696696 5.132052 2.763790 4.513735 7.250742 36 37 38 39 40 36 H 0.000000 37 H 5.541785 0.000000 38 H 6.614009 2.217520 0.000000 39 H 8.329991 4.665464 2.451829 0.000000 40 H 6.544004 6.334313 4.961005 4.305877 0.000000 41 H 4.112140 4.802419 4.302584 4.959761 2.479378 42 H 2.678938 7.081667 8.486306 10.395739 8.888303 43 H 3.316438 6.049717 7.677441 9.786852 9.042412 41 42 43 41 H 0.000000 42 H 6.525199 0.000000 43 H 6.673742 1.782281 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149778 0.0583448 0.0552110 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4234002087 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-76523.chk" B after Tr= 0.000030 -0.000017 0.000010 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2922. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 2064 1787. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2922. Iteration 1 A^-1*A deviation from orthogonality is 3.26D-15 for 1960 1843. Error on total polarization charges = 0.00859 SCF Done: E(RAPF) = -1753.54146661 A.U. after 5 cycles NFock= 5 Conv=0.57D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000404 0.000000030 0.000000071 2 9 -0.000001170 -0.000000426 0.000000540 3 9 -0.000000738 0.000000004 -0.000000253 4 8 -0.000000241 -0.000000016 -0.000000083 5 1 -0.000000206 -0.000000083 0.000000143 6 7 -0.000000999 0.000000144 -0.000000609 7 7 -0.000001016 0.000000160 -0.000000636 8 7 -0.000000702 0.000000142 -0.000000568 9 7 0.000000397 0.000000001 0.000000043 10 7 0.000001803 0.000000030 0.000000457 11 6 -0.000001166 0.000000201 -0.000000649 12 6 -0.000000697 0.000000169 -0.000000531 13 6 -0.000000468 0.000000166 -0.000000465 14 6 -0.000000376 0.000000052 -0.000000131 15 6 -0.000000633 -0.000000108 0.000000056 16 6 -0.000000796 -0.000000188 0.000000191 17 6 -0.000001070 -0.000000338 0.000000360 18 6 -0.000001212 -0.000000348 0.000000310 19 6 -0.000001060 -0.000000152 0.000000163 20 6 -0.000000818 -0.000000094 -0.000000035 21 6 -0.000000128 -0.000000006 -0.000000103 22 6 0.000000208 0.000000062 0.000000008 23 6 0.000000751 0.000000041 0.000000133 24 6 0.000000676 0.000000034 0.000000159 25 6 0.000000941 0.000000031 0.000000204 26 6 0.000001271 0.000000038 0.000000245 27 6 0.000001490 0.000000070 0.000000353 28 6 0.000001391 0.000000020 0.000000313 29 6 0.000001046 0.000000014 0.000000282 30 6 0.000000838 -0.000000010 0.000000194 31 6 0.000001621 0.000000019 0.000000377 32 1 -0.000001429 0.000000149 -0.000000716 33 1 -0.000000483 0.000000185 -0.000000499 34 1 -0.000000684 -0.000000214 0.000000261 35 1 -0.000001415 -0.000000409 0.000000461 36 1 -0.000000207 0.000000032 -0.000000131 37 1 0.000000979 0.000000025 0.000000209 38 1 0.000001350 0.000000050 0.000000272 39 1 0.000001742 0.000000048 0.000000385 40 1 0.000000981 -0.000000003 0.000000257 41 1 0.000000581 0.000000008 0.000000141 42 1 -0.000000519 0.000000210 -0.000000580 43 1 -0.000000237 0.000000259 -0.000000599 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001803 RMS 0.000000603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000057 RMS 0.000000013 Search for a local minimum. Step number 69 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 69 DE= -9.09D-12 DEPred=-1.40D-12 R= 6.51D+00 Trust test= 6.51D+00 RLast= 6.81D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00058 0.00311 0.00477 0.00576 0.00850 Eigenvalues --- 0.01194 0.01510 0.01533 0.01698 0.01786 Eigenvalues --- 0.01820 0.01882 0.01907 0.02026 0.02064 Eigenvalues --- 0.02066 0.02084 0.02127 0.02132 0.02169 Eigenvalues --- 0.02171 0.02179 0.02201 0.02208 0.02253 Eigenvalues --- 0.02302 0.02375 0.02412 0.02472 0.02514 Eigenvalues --- 0.02537 0.03932 0.04707 0.04795 0.05490 Eigenvalues --- 0.05842 0.06282 0.06555 0.07187 0.07377 Eigenvalues --- 0.07725 0.08354 0.09414 0.12116 0.12683 Eigenvalues --- 0.15148 0.15730 0.15833 0.15910 0.15955 Eigenvalues --- 0.15991 0.16004 0.16006 0.16033 0.16089 Eigenvalues --- 0.16241 0.16606 0.18768 0.20798 0.22037 Eigenvalues --- 0.22666 0.22948 0.23124 0.23552 0.23750 Eigenvalues --- 0.23893 0.24279 0.24462 0.24757 0.24953 Eigenvalues --- 0.25052 0.25192 0.25449 0.25815 0.26133 Eigenvalues --- 0.27308 0.28579 0.31808 0.33282 0.34235 Eigenvalues --- 0.34397 0.34723 0.34965 0.35210 0.35323 Eigenvalues --- 0.35357 0.35383 0.35447 0.35557 0.35749 Eigenvalues --- 0.35836 0.35953 0.36398 0.36749 0.39767 Eigenvalues --- 0.40270 0.40888 0.41351 0.41790 0.42406 Eigenvalues --- 0.42938 0.43648 0.44570 0.45496 0.45603 Eigenvalues --- 0.46345 0.46485 0.46715 0.46901 0.48772 Eigenvalues --- 0.49257 0.50401 0.51490 0.51788 0.52176 Eigenvalues --- 0.53317 0.54231 0.54449 0.55720 0.56812 Eigenvalues --- 0.59838 0.66175 1.26413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-2.83020451D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.83103634D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003961 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35171 -0.00000 0.00000 0.00000 0.00000 3.35171 R2 3.19143 -0.00000 0.00000 -0.00000 -0.00000 3.19143 R3 2.54395 0.00000 0.00000 0.00000 0.00000 2.54395 R4 2.58843 -0.00000 0.00000 0.00000 0.00000 2.58843 R5 1.82716 -0.00000 0.00000 0.00000 0.00000 1.82716 R6 2.66266 0.00000 0.00000 0.00000 0.00000 2.66266 R7 2.56906 0.00000 0.00000 0.00000 0.00000 2.56906 R8 2.49480 0.00000 0.00000 -0.00000 -0.00000 2.49480 R9 2.55550 0.00000 0.00000 0.00000 0.00000 2.55550 R10 2.49586 -0.00000 0.00000 -0.00000 -0.00000 2.49586 R11 2.54658 -0.00000 0.00000 -0.00000 -0.00000 2.54658 R12 2.72388 0.00000 0.00000 -0.00000 -0.00000 2.72388 R13 2.53409 -0.00000 0.00000 0.00000 0.00000 2.53409 R14 2.53330 -0.00000 0.00000 -0.00000 -0.00000 2.53330 R15 2.19714 0.00000 0.00000 -0.00000 -0.00000 2.19714 R16 2.04410 0.00000 0.00000 0.00000 0.00000 2.04410 R17 2.04139 -0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92773 -0.00000 0.00000 0.00000 0.00000 2.92773 R19 2.05594 0.00000 0.00000 0.00000 0.00000 2.05594 R20 2.06522 -0.00000 0.00000 -0.00000 -0.00000 2.06522 R21 2.96134 -0.00000 0.00000 -0.00000 -0.00000 2.96134 R22 2.79193 -0.00000 0.00000 0.00000 0.00000 2.79193 R23 2.64311 0.00000 0.00000 -0.00000 -0.00000 2.64311 R24 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R25 2.62214 -0.00000 0.00000 0.00000 0.00000 2.62214 R26 2.04746 0.00000 0.00000 -0.00000 -0.00000 2.04746 R27 2.64087 0.00000 0.00000 -0.00000 -0.00000 2.64087 R28 2.60852 0.00000 0.00000 0.00000 0.00000 2.60852 R29 2.05886 0.00000 0.00000 0.00000 0.00000 2.05886 R30 2.58381 0.00000 0.00000 0.00000 0.00000 2.58381 R31 2.61470 -0.00000 0.00000 -0.00000 -0.00000 2.61470 R32 2.05049 -0.00000 0.00000 -0.00000 -0.00000 2.05049 R33 2.64925 -0.00000 0.00000 -0.00000 -0.00000 2.64925 R34 2.04380 0.00000 0.00000 -0.00000 -0.00000 2.04380 R35 2.78098 -0.00000 0.00000 -0.00000 -0.00000 2.78098 R36 2.64897 -0.00000 0.00000 -0.00000 -0.00000 2.64897 R37 2.65011 -0.00000 0.00000 -0.00000 -0.00000 2.65011 R38 2.61927 0.00000 0.00000 0.00000 0.00000 2.61927 R39 2.04967 -0.00000 0.00000 0.00000 0.00000 2.04967 R40 2.64884 -0.00000 0.00000 -0.00000 -0.00000 2.64884 R41 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 R42 2.64986 -0.00000 0.00000 0.00000 0.00000 2.64986 R43 2.70227 -0.00000 0.00000 0.00000 0.00000 2.70227 R44 2.61788 0.00000 0.00000 0.00000 0.00000 2.61788 R45 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R46 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 A1 1.55408 -0.00000 0.00000 -0.00000 -0.00000 1.55408 A2 1.90395 -0.00000 0.00000 -0.00000 -0.00000 1.90395 A3 1.78736 0.00000 0.00000 0.00000 0.00000 1.78736 A4 1.78522 0.00000 0.00000 0.00000 0.00000 1.78522 A5 1.91534 0.00000 0.00000 0.00000 0.00000 1.91534 A6 2.11169 0.00000 0.00000 0.00000 0.00000 2.11169 A7 2.25562 -0.00000 0.00000 -0.00000 -0.00000 2.25562 A8 1.95879 0.00000 0.00000 -0.00000 -0.00000 1.95879 A9 2.01111 -0.00000 0.00000 -0.00000 -0.00000 2.01111 A10 2.15108 0.00000 0.00000 -0.00000 -0.00000 2.15108 A11 2.12097 0.00000 0.00000 0.00000 0.00000 2.12097 A12 1.92573 -0.00000 0.00000 -0.00000 -0.00000 1.92573 A13 2.21571 0.00000 0.00000 0.00000 0.00000 2.21571 A14 2.14175 -0.00000 0.00000 -0.00000 -0.00000 2.14175 A15 1.96064 -0.00000 0.00000 0.00000 0.00000 1.96064 A16 1.87779 -0.00000 0.00000 0.00000 0.00000 1.87779 A17 1.90825 -0.00000 0.00000 -0.00000 -0.00000 1.90825 A18 1.92050 0.00000 0.00000 -0.00000 -0.00000 1.92050 A19 1.88329 -0.00000 0.00000 0.00000 0.00000 1.88329 A20 1.91325 -0.00000 0.00000 0.00000 0.00000 1.91325 A21 1.83657 -0.00000 0.00000 -0.00000 -0.00000 1.83657 A22 1.95189 0.00000 0.00000 -0.00000 -0.00000 1.95189 A23 1.95713 0.00000 0.00000 -0.00000 -0.00000 1.95713 A24 1.93242 -0.00000 0.00000 -0.00000 -0.00000 1.93242 A25 1.93987 0.00000 0.00000 -0.00000 -0.00000 1.93987 A26 1.84811 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2.04205 A45 2.00983 0.00000 0.00000 0.00000 0.00000 2.00983 A46 1.96597 0.00000 0.00000 0.00000 0.00000 1.96597 A47 2.19053 -0.00000 0.00000 -0.00000 -0.00000 2.19053 A48 2.12545 0.00000 0.00000 0.00000 0.00000 2.12545 A49 1.94827 0.00000 0.00000 -0.00000 -0.00000 1.94827 A50 2.09913 -0.00000 0.00000 0.00000 0.00000 2.09913 A51 2.23575 0.00000 0.00000 -0.00000 -0.00000 2.23575 A52 1.99761 -0.00000 0.00000 0.00000 0.00000 1.99761 A53 2.09658 0.00000 0.00000 0.00000 0.00000 2.09658 A54 2.18894 -0.00000 0.00000 -0.00000 -0.00000 2.18894 A55 2.12328 -0.00000 0.00000 -0.00000 -0.00000 2.12328 A56 2.08081 0.00000 0.00000 0.00000 0.00000 2.08081 A57 2.07910 0.00000 0.00000 0.00000 0.00000 2.07910 A58 2.10587 -0.00000 0.00000 -0.00000 -0.00000 2.10587 A59 2.10805 -0.00000 0.00000 -0.00000 -0.00000 2.10805 A60 2.06926 0.00000 0.00000 0.00000 0.00000 2.06926 A61 2.08989 0.00000 0.00000 -0.00000 -0.00000 2.08989 A62 2.09968 0.00000 0.00000 0.00000 0.00000 2.09968 A63 2.09362 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.01023 D27 -3.08082 0.00000 0.00000 0.00000 0.00000 -3.08082 D28 -0.01016 -0.00000 0.00000 -0.00000 -0.00000 -0.01016 D29 3.14140 -0.00000 0.00000 0.00000 0.00000 3.14140 D30 1.13873 -0.00000 0.00000 -0.00000 -0.00000 1.13872 D31 -0.97318 -0.00000 0.00000 -0.00000 -0.00000 -0.97318 D32 -3.02213 -0.00000 0.00000 -0.00000 -0.00000 -3.02214 D33 -3.05283 -0.00000 0.00000 -0.00000 -0.00000 -3.05283 D34 1.11845 -0.00000 0.00000 -0.00000 -0.00000 1.11845 D35 -0.93050 0.00000 0.00000 -0.00000 -0.00000 -0.93051 D36 -0.96598 0.00000 0.00000 -0.00000 -0.00000 -0.96598 D37 -3.07789 -0.00000 0.00000 -0.00000 -0.00000 -3.07789 D38 1.15634 0.00000 0.00000 -0.00000 -0.00000 1.15634 D39 -0.04641 0.00000 0.00000 -0.00000 -0.00000 -0.04641 D40 -3.13060 0.00000 0.00000 -0.00000 -0.00000 -3.13060 D41 1.99573 -0.00000 0.00000 -0.00000 -0.00000 1.99573 D42 -1.08846 -0.00000 0.00000 -0.00000 -0.00000 -1.08846 D43 -2.18300 -0.00000 0.00000 -0.00000 -0.00000 -2.18300 D44 1.01599 0.00000 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-3.13892 D63 -3.11008 0.00000 0.00000 -0.00000 -0.00000 -3.11008 D64 0.09294 0.00000 0.00000 -0.00000 -0.00000 0.09293 D65 0.09039 0.00000 0.00000 -0.00000 -0.00000 0.09039 D66 -2.98977 0.00000 0.00000 -0.00000 -0.00000 -2.98978 D67 -0.03950 0.00000 0.00000 0.00000 0.00000 -0.03950 D68 3.03772 -0.00000 0.00000 0.00000 0.00000 3.03772 D69 3.05696 -0.00000 0.00000 0.00000 0.00000 3.05696 D70 -0.04207 -0.00000 0.00000 0.00000 0.00000 -0.04207 D71 0.07943 0.00000 0.00000 -0.00000 -0.00000 0.07943 D72 -3.11948 0.00000 0.00000 -0.00001 -0.00001 -3.11948 D73 -3.07084 0.00000 0.00000 -0.00000 -0.00000 -3.07084 D74 0.01344 0.00000 0.00000 -0.00000 -0.00000 0.01343 D75 0.00547 -0.00000 0.00000 0.00000 0.00000 0.00548 D76 3.13649 -0.00000 0.00000 -0.00000 -0.00000 3.13649 D77 -3.12772 -0.00000 0.00000 0.00001 0.00001 -3.12772 D78 0.00329 0.00000 0.00000 0.00000 0.00000 0.00330 D79 -3.07994 0.00000 0.00000 0.00006 0.00006 -3.07988 D80 0.06166 0.00000 0.00000 0.00006 0.00006 0.06172 D81 0.07278 0.00000 0.00000 0.00006 0.00006 0.07285 D82 -3.06880 0.00000 0.00000 0.00006 0.00006 -3.06874 D83 -3.13895 -0.00000 0.00000 0.00000 0.00000 -3.13895 D84 0.00805 0.00000 0.00000 0.00001 0.00001 0.00805 D85 0.00263 -0.00000 0.00000 0.00000 0.00000 0.00263 D86 -3.13355 0.00000 0.00000 0.00001 0.00001 -3.13355 D87 3.13923 -0.00000 0.00000 -0.00000 -0.00000 3.13923 D88 -0.00122 0.00000 0.00000 -0.00000 -0.00000 -0.00122 D89 -0.00236 -0.00000 0.00000 -0.00000 -0.00000 -0.00236 D90 3.14038 0.00000 0.00000 -0.00000 -0.00000 3.14038 D91 -0.00097 0.00000 0.00000 -0.00000 -0.00000 -0.00097 D92 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D93 3.13534 0.00000 0.00000 -0.00001 -0.00001 3.13533 D94 -0.00444 -0.00000 0.00000 -0.00000 -0.00000 -0.00445 D95 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D96 3.14129 -0.00000 0.00000 0.00000 0.00000 3.14129 D97 3.13878 -0.00000 0.00000 -0.00000 -0.00000 3.13878 D98 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00211 D99 0.00127 -0.00000 0.00000 0.00000 0.00000 0.00127 D100 -3.14101 -0.00000 0.00000 0.00000 0.00000 -3.14101 D101 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D102 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D103 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D104 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D105 -3.14048 0.00000 0.00000 0.00000 0.00000 -3.14047 D106 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000244 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-4.936976D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189118 5.348776 7.722800 2 9 0 -0.345427 7.423386 1.452398 3 9 0 2.948275 10.165692 4.809975 4 8 0 2.718529 5.927428 5.037917 5 1 0 1.770795 5.741470 4.992156 6 7 0 5.181579 6.079621 1.631567 7 7 0 4.919073 8.144125 2.521563 8 7 0 4.750290 7.192598 3.467529 9 7 0 1.878812 7.720683 8.749004 10 7 0 -0.095693 9.158459 15.950905 11 6 0 5.175237 7.425969 1.443132 12 6 0 4.906179 5.971957 2.918220 13 6 0 4.411836 7.545785 4.823399 14 6 0 2.910778 7.319998 5.133460 15 6 0 2.010852 8.103656 4.117714 16 6 0 1.194631 7.402376 3.224252 17 6 0 0.434512 8.112703 2.306093 18 6 0 0.409015 9.509913 2.294817 19 6 0 1.248564 10.186712 3.156512 20 6 0 2.045485 9.496295 4.026993 21 6 0 2.558663 7.840120 6.470723 22 6 0 2.200614 7.117795 7.595227 23 6 0 1.755475 5.497124 9.348256 24 6 0 1.636422 6.840598 9.730744 25 6 0 1.267195 7.315451 11.073830 26 6 0 1.078126 6.427463 12.141870 27 6 0 0.727466 6.897146 13.397894 28 6 0 0.560999 8.273575 13.604079 29 6 0 0.749977 9.170864 12.543206 30 6 0 1.100028 8.690659 11.291810 31 6 0 0.198901 8.761898 14.898400 32 1 0 5.370857 7.891871 0.486721 33 1 0 4.811320 5.058988 3.487824 34 1 0 1.176815 6.319838 3.183094 35 1 0 -0.311552 10.012488 1.650446 36 1 0 2.570863 8.917494 6.599151 37 1 0 1.598810 4.614577 9.953463 38 1 0 1.207682 5.359291 12.005252 39 1 0 0.583405 6.205101 14.220281 40 1 0 0.621124 10.235499 12.705337 41 1 0 1.247598 9.376692 10.465405 42 1 0 4.667945 8.593795 4.963858 43 1 0 4.993828 6.930072 5.513723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.074310 0.000000 3 F 5.680101 5.444449 0.000000 4 O 2.797089 4.947895 4.250603 0.000000 5 H 2.790272 4.453888 4.581854 0.966889 0.000000 6 N 6.825838 5.690834 5.637898 4.206304 4.800140 7 N 6.505343 5.420104 3.634227 4.011007 4.667786 8 N 5.297793 5.484555 3.726756 2.862661 3.647965 9 N 2.602946 7.633876 4.757916 4.206311 4.247689 10 N 9.350710 14.604094 11.593127 11.724023 11.629866 11 C 7.257125 5.520672 4.878635 4.604728 5.198397 12 C 5.554706 5.642220 4.999954 3.046459 3.766293 13 C 4.263080 5.831825 3.001017 2.352103 3.202988 14 C 3.333345 4.915666 2.864266 1.409021 1.952250 15 C 4.540681 3.621978 2.368539 2.466485 2.530256 16 C 5.044126 2.347698 3.636715 2.790541 2.493202 17 C 6.329190 1.346201 4.099170 4.177922 3.824047 18 C 7.067307 2.373278 3.633718 5.068792 4.830243 19 C 6.718724 3.616736 2.371370 4.882825 4.837612 20 C 5.557116 4.079454 1.369738 3.769850 3.886606 21 C 2.812660 5.813001 2.884123 2.395178 2.685373 22 C 1.773651 6.656580 4.195986 2.867934 2.975735 23 C 1.688834 8.394572 6.619236 4.437528 4.362975 24 C 2.561805 8.532196 6.082037 4.901780 4.866247 25 C 3.993390 9.756237 7.084193 6.361228 6.302206 26 C 4.682526 10.829735 8.439698 7.308016 7.215871 27 C 6.061400 12.005119 9.453451 8.648346 8.548717 28 C 6.767176 12.215064 9.306743 9.139938 9.057615 29 C 6.317896 11.280940 8.100930 8.409782 8.355907 30 C 5.009206 10.025435 6.899705 7.026106 6.988083 31 C 8.191435 13.523420 10.550167 10.564652 10.475091 32 H 8.303712 5.816176 5.452494 5.622034 6.154966 33 H 4.989483 6.027053 5.594412 2.745314 3.460287 34 H 4.751488 2.555454 4.536012 2.443612 1.989981 35 H 8.054628 2.596886 4.542308 6.110979 5.809026 36 H 3.760860 6.101325 2.213953 3.376352 3.648242 37 H 2.421440 9.161745 7.687093 5.209600 5.090583 38 H 4.393486 10.864407 8.826277 7.151866 7.046040 39 H 6.747509 12.859462 10.480112 9.431419 9.315747 40 H 7.152926 11.639194 8.231479 9.041455 9.000623 41 H 4.963109 9.358815 5.958079 6.596869 6.591284 42 H 4.928133 6.231701 2.334910 3.303820 4.065715 43 H 3.904730 6.726467 3.892144 2.531535 3.474586 6 7 8 9 10 6 N 0.000000 7 N 2.263444 0.000000 8 N 2.189859 1.352310 0.000000 9 N 8.016187 6.942874 6.034752 0.000000 10 N 15.568310 14.370942 13.534506 7.604818 0.000000 11 C 1.359486 1.320751 2.081640 8.020538 15.532537 12 C 1.320194 2.208125 1.347593 6.798605 14.318638 13 C 3.595822 2.431820 1.441415 4.675165 12.113626 14 C 4.354116 3.396238 2.485027 3.781224 11.376991 15 C 4.509007 3.317692 2.959271 4.648972 12.065428 16 C 4.492447 3.862050 3.570140 5.576047 12.911873 17 C 5.207979 4.489844 4.563055 6.614437 13.695095 18 C 5.914741 4.717776 5.058841 6.856980 13.669931 19 C 5.887466 4.248289 4.617741 6.144466 12.905845 20 C 5.219847 3.514568 3.596664 5.047570 12.119343 21 C 5.778968 4.610836 3.773816 2.380552 9.932647 22 C 6.747533 5.846831 4.852251 1.340981 8.902510 23 C 8.463142 7.976132 6.813699 2.306193 7.773492 24 C 8.873775 8.027905 7.003423 1.340566 6.860256 25 C 10.295922 9.336176 8.366771 2.437849 5.388878 26 C 11.288303 10.500005 9.450630 3.718206 4.831660 27 C 12.607693 11.722589 10.718328 4.859629 3.508417 28 C 13.019379 11.909312 11.021267 5.061036 2.592654 29 C 12.176155 10.902700 10.113553 4.215835 3.511086 30 C 10.807260 9.581285 8.762875 2.830764 4.832779 31 C 14.423264 13.260760 12.403333 6.459204 1.162675 32 H 2.151918 2.099601 3.123988 8.971566 16.450788 33 H 2.150458 3.234708 2.134578 6.585153 14.007599 34 H 4.301520 4.215464 3.689490 5.782259 13.141311 35 H 6.755907 5.622193 6.072546 7.774290 14.327565 36 H 6.288581 4.768533 4.187150 2.556004 9.727481 37 H 9.178046 8.872146 7.658025 3.343204 7.712815 38 H 11.132118 10.557938 9.423577 4.077958 5.630332 39 H 13.402786 12.626077 11.574099 5.823225 3.489778 40 H 12.676650 11.249687 10.566284 4.853726 3.493931 41 H 10.216827 8.837622 8.124616 2.467150 5.651794 42 H 4.205836 2.496011 2.051618 4.782146 11.988591 43 H 3.978649 3.229943 2.077292 4.560201 11.823862 11 12 13 14 15 11 C 0.000000 12 C 2.088643 0.000000 13 C 3.467470 2.520123 0.000000 14 C 4.330996 3.272022 1.549288 0.000000 15 C 4.198330 3.790230 2.563968 1.567075 0.000000 16 C 4.360983 3.989404 3.595587 2.568467 1.398672 17 C 4.867317 4.995328 4.741027 3.841130 2.401438 18 C 5.271153 5.755888 5.125827 4.371778 2.804710 19 C 5.096679 5.585615 4.445143 3.858669 2.417461 20 C 4.556087 4.672677 3.168338 2.590226 1.396021 21 C 5.682838 4.649854 2.496910 1.477425 2.430267 22 C 6.840441 5.523353 3.571513 2.570120 3.619534 23 C 8.826449 7.176194 5.632725 4.735198 5.849597 24 C 9.030525 7.606334 5.681746 4.794666 5.765554 25 C 10.394006 9.031122 7.000693 6.163553 7.040017 26 C 11.499840 9.996859 8.119377 7.298839 8.250253 27 C 12.766310 11.319946 9.355067 8.558418 9.445871 28 C 13.034503 11.762892 9.615559 8.842068 9.598024 29 C 12.076392 10.961176 8.697443 7.937197 8.585899 30 C 10.733277 9.591410 7.356572 6.563749 7.255469 31 C 14.408084 13.170686 10.987875 10.236572 10.951696 32 H 1.081690 3.132760 4.454916 5.288782 4.951626 33 H 3.148936 1.080258 2.850879 3.381175 4.184421 34 H 4.498708 3.754908 3.828696 2.794794 2.179711 35 H 6.069424 6.719960 6.201826 5.455666 3.889038 36 H 5.965899 5.261097 2.902423 2.194490 2.670857 37 H 9.649896 7.891502 6.543902 5.680932 6.811711 38 H 11.470441 9.829974 8.162497 7.346185 8.389867 39 H 13.631984 12.102781 10.235024 9.446162 10.378052 40 H 12.468788 11.503354 9.150355 8.430657 8.956750 41 H 10.031604 9.051930 6.722860 5.951957 6.518923 42 H 3.743885 3.333981 1.087955 2.176915 2.831314 43 H 4.104697 2.768086 1.092869 2.153076 3.496324 16 17 18 19 20 16 C 0.000000 17 C 1.387574 0.000000 18 C 2.433671 1.397488 0.000000 19 C 2.785681 2.384828 1.380369 0.000000 20 C 2.398508 2.733324 2.382992 1.367295 0.000000 21 C 3.548489 4.682997 4.984715 4.266948 2.996345 22 C 4.494264 5.664265 6.084933 5.479675 4.291110 23 C 6.438008 7.627468 8.225961 7.783757 6.662831 24 C 6.545625 7.628125 7.995298 7.386977 6.304985 25 C 7.850394 8.843201 9.089731 8.421900 7.417529 26 C 8.971507 9.999840 10.339907 9.741543 8.729533 27 C 10.196886 11.162054 11.410797 10.769340 9.813590 28 C 10.435578 11.299840 11.377656 10.643519 9.768282 29 C 9.495692 10.296491 10.259664 9.454658 8.620333 30 C 8.170319 9.028846 9.060605 8.273047 7.370245 31 C 11.795148 12.611232 12.627510 11.874503 11.051548 32 H 5.017424 5.265585 5.523327 5.421013 5.115252 33 H 4.317566 5.466087 6.372933 6.252723 5.256447 34 H 1.083467 2.129440 3.399285 3.867631 3.399505 35 H 3.399726 2.143750 1.089501 2.175443 3.386747 36 H 3.947092 4.862308 4.853024 3.900148 2.688314 37 H 7.295030 8.489685 9.167049 8.796016 7.691147 38 H 9.015560 10.112011 10.590471 10.079973 9.026036 39 H 11.077893 12.066855 12.376142 11.777208 10.810771 40 H 9.911935 10.615337 10.437931 9.569541 8.825468 41 H 7.505665 8.296575 8.214589 7.353641 6.488766 42 H 4.063203 5.021665 5.108966 4.182828 2.927374 43 H 4.460789 5.698672 6.167450 5.494465 4.181936 21 22 23 24 25 21 C 0.000000 22 C 1.383641 0.000000 23 C 3.796701 2.428545 0.000000 24 C 3.532324 2.226114 1.401924 0.000000 25 C 4.809549 3.607079 2.553887 1.471630 0.000000 26 C 6.029055 4.733762 3.021359 2.509164 1.401777 27 C 7.226907 5.990809 4.406408 3.778544 2.422305 28 C 7.420466 6.334861 5.219912 4.267633 2.796225 29 C 6.474356 5.549949 4.971428 3.758440 2.422630 30 C 5.108221 4.165323 3.795482 2.479390 1.402376 31 C 8.800222 7.748953 6.624634 5.697591 4.226204 32 H 6.612064 7.821796 9.865729 10.025125 11.369221 33 H 4.659060 5.284433 6.623807 7.226905 8.671790 34 H 3.876759 4.599111 6.246673 6.584386 7.953812 35 H 6.016011 7.073235 9.160644 8.896443 9.928073 36 H 1.085070 2.090016 4.463335 3.872150 4.928371 37 H 4.843028 3.491353 1.081531 2.237451 2.942773 38 H 6.213749 4.850419 2.716377 2.747994 2.167406 39 H 8.162756 6.880386 5.060791 4.654959 3.405965 40 H 6.954302 6.190968 5.916835 4.626488 3.406743 41 H 4.476319 3.774754 4.069030 2.668836 2.149251 42 H 2.699581 3.897487 6.106947 5.914984 7.108518 43 H 2.770210 3.488544 5.219570 5.391052 6.704558 26 27 28 29 30 26 C 0.000000 27 C 1.386059 0.000000 28 C 2.411142 1.401706 0.000000 29 C 2.791952 2.429154 1.402245 0.000000 30 C 2.417672 2.791251 2.410622 1.385324 0.000000 31 C 3.717672 2.451163 1.429980 2.453136 3.718144 32 H 12.506580 13.756778 13.976606 12.974868 11.645944 33 H 9.523759 10.875026 11.434047 10.742531 9.373629 34 H 8.959966 10.240964 10.620417 9.793990 8.448548 35 H 11.173790 12.197846 12.110926 10.976676 9.833397 36 H 6.257016 7.328221 7.315955 6.221866 4.922993 37 H 2.889082 4.222969 5.271842 5.309146 4.319074 38 H 1.084639 2.129568 3.386369 3.876464 3.408607 39 H 2.148019 1.084435 2.158423 3.411169 3.875673 40 H 3.876529 3.411091 2.158819 1.084591 2.148007 41 H 3.396646 3.875329 3.396993 2.146451 1.084142 42 H 8.312861 9.462503 9.571989 8.551608 7.265150 43 H 7.714770 8.964546 9.322491 8.511466 7.186629 31 32 33 34 35 31 C 0.000000 32 H 15.336316 0.000000 33 H 12.852518 4.164724 0.000000 34 H 12.007014 5.227973 3.859045 0.000000 35 H 13.316638 6.175843 7.359139 4.266135 0.000000 36 H 8.632957 6.801005 5.439492 4.512276 5.830696 37 H 6.603970 10.704588 7.233409 6.994561 10.085981 38 H 4.578830 12.506900 9.253268 8.874349 11.453485 39 H 2.672994 14.641570 11.592001 11.053723 13.164266 40 H 2.675687 13.317175 11.371744 10.310883 11.096407 41 H 4.596650 10.898628 8.945910 7.898191 8.974335 42 H 10.894758 4.586016 3.833288 4.531004 6.147095 43 H 10.696686 5.132052 2.763789 4.513735 7.250741 36 37 38 39 40 36 H 0.000000 37 H 5.541785 0.000000 38 H 6.614000 2.217525 0.000000 39 H 8.329987 4.665464 2.451830 0.000000 40 H 6.544014 6.334306 4.961005 4.305877 0.000000 41 H 4.112154 4.802413 4.302584 4.959761 2.479378 42 H 2.678940 7.081661 8.486263 10.395706 8.888332 43 H 3.316437 6.049707 7.677382 9.786806 9.042439 41 42 43 41 H 0.000000 42 H 6.525237 0.000000 43 H 6.673780 1.782281 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149781 0.0583448 0.0552109 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4232182806 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-76523.chk" B after Tr= -0.000056 0.000032 -0.000018 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1765. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2620 748. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2026. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 2844 2599. Error on total polarization charges = 0.00859 SCF Done: E(RAPF) = -1753.54146661 A.U. after 5 cycles NFock= 5 Conv=0.67D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000424 0.000000024 0.000000055 2 9 -0.000001169 -0.000000420 0.000000558 3 9 -0.000000731 0.000000020 -0.000000248 4 8 -0.000000242 -0.000000007 -0.000000056 5 1 -0.000000228 -0.000000104 0.000000132 6 7 -0.000000961 0.000000168 -0.000000630 7 7 -0.000001033 0.000000158 -0.000000612 8 7 -0.000000682 0.000000193 -0.000000545 9 7 0.000000385 0.000000048 0.000000023 10 7 0.000001808 0.000000028 0.000000449 11 6 -0.000001184 0.000000134 -0.000000640 12 6 -0.000000736 0.000000183 -0.000000572 13 6 -0.000000460 0.000000169 -0.000000499 14 6 -0.000000329 0.000000077 -0.000000200 15 6 -0.000000676 -0.000000139 0.000000028 16 6 -0.000000762 -0.000000195 0.000000238 17 6 -0.000001050 -0.000000301 0.000000349 18 6 -0.000001188 -0.000000262 0.000000357 19 6 -0.000001118 -0.000000294 0.000000099 20 6 -0.000000832 -0.000000053 -0.000000043 21 6 -0.000000121 0.000000049 -0.000000126 22 6 0.000000174 0.000000001 0.000000034 23 6 0.000000757 0.000000026 0.000000138 24 6 0.000000705 -0.000000006 0.000000176 25 6 0.000000926 0.000000038 0.000000196 26 6 0.000001249 0.000000031 0.000000283 27 6 0.000001467 0.000000045 0.000000339 28 6 0.000001384 0.000000028 0.000000354 29 6 0.000001076 0.000000012 0.000000276 30 6 0.000000851 0.000000027 0.000000202 31 6 0.000001620 0.000000013 0.000000365 32 1 -0.000001432 0.000000146 -0.000000701 33 1 -0.000000480 0.000000174 -0.000000500 34 1 -0.000000684 -0.000000213 0.000000249 35 1 -0.000001393 -0.000000423 0.000000482 36 1 -0.000000206 0.000000039 -0.000000120 37 1 0.000000967 0.000000024 0.000000210 38 1 0.000001333 0.000000044 0.000000275 39 1 0.000001733 0.000000046 0.000000377 40 1 0.000000995 0.000000009 0.000000259 41 1 0.000000597 0.000000009 0.000000151 42 1 -0.000000527 0.000000199 -0.000000572 43 1 -0.000000230 0.000000254 -0.000000590 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001808 RMS 0.000000603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000071 RMS 0.000000017 Search for a local minimum. Step number 70 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 70 DE= 4.55D-12 DEPred=-4.94D-12 R=-9.21D-01 Trust test=-9.21D-01 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00054 0.00321 0.00477 0.00588 0.00854 Eigenvalues --- 0.01191 0.01510 0.01534 0.01699 0.01787 Eigenvalues --- 0.01820 0.01875 0.01910 0.02027 0.02064 Eigenvalues --- 0.02066 0.02094 0.02127 0.02132 0.02169 Eigenvalues --- 0.02171 0.02179 0.02201 0.02209 0.02245 Eigenvalues --- 0.02306 0.02376 0.02417 0.02472 0.02514 Eigenvalues --- 0.02534 0.03931 0.04710 0.04798 0.05493 Eigenvalues --- 0.05863 0.06255 0.06558 0.07227 0.07379 Eigenvalues --- 0.07722 0.08354 0.09422 0.12132 0.12685 Eigenvalues --- 0.15158 0.15728 0.15851 0.15909 0.15957 Eigenvalues --- 0.15991 0.16004 0.16006 0.16034 0.16092 Eigenvalues --- 0.16238 0.16604 0.18806 0.20766 0.22037 Eigenvalues --- 0.22668 0.22951 0.23122 0.23556 0.23752 Eigenvalues --- 0.23899 0.24288 0.24466 0.24772 0.24949 Eigenvalues --- 0.25052 0.25195 0.25459 0.25815 0.26147 Eigenvalues --- 0.27326 0.28583 0.31814 0.33285 0.34240 Eigenvalues --- 0.34398 0.34720 0.34965 0.35211 0.35323 Eigenvalues --- 0.35357 0.35382 0.35447 0.35557 0.35750 Eigenvalues --- 0.35837 0.35951 0.36399 0.36742 0.39749 Eigenvalues --- 0.40289 0.40780 0.41285 0.41770 0.42403 Eigenvalues --- 0.42954 0.43656 0.44584 0.45500 0.45630 Eigenvalues --- 0.46318 0.46481 0.46728 0.46897 0.48772 Eigenvalues --- 0.49259 0.50399 0.51472 0.51756 0.52170 Eigenvalues --- 0.53311 0.54254 0.54412 0.55731 0.56833 Eigenvalues --- 0.59836 0.66195 1.26413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-7.32994296D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37416 0.62584 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002493 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35171 0.00000 -0.00000 -0.00000 -0.00000 3.35171 R2 3.19143 0.00000 0.00000 -0.00000 0.00000 3.19143 R3 2.54395 -0.00000 -0.00000 -0.00000 -0.00000 2.54395 R4 2.58843 -0.00000 -0.00000 -0.00000 -0.00000 2.58843 R5 1.82716 0.00000 -0.00000 -0.00000 -0.00000 1.82715 R6 2.66266 0.00000 -0.00000 0.00000 0.00000 2.66266 R7 2.56906 -0.00000 -0.00000 0.00000 -0.00000 2.56906 R8 2.49480 0.00000 0.00000 0.00000 0.00000 2.49480 R9 2.55550 -0.00000 -0.00000 0.00000 0.00000 2.55550 R10 2.49586 0.00000 0.00000 -0.00000 0.00000 2.49586 R11 2.54658 0.00000 0.00000 -0.00000 -0.00000 2.54658 R12 2.72388 -0.00000 0.00000 0.00000 0.00000 2.72388 R13 2.53409 0.00000 -0.00000 -0.00000 -0.00000 2.53409 R14 2.53330 0.00000 0.00000 0.00000 0.00000 2.53330 R15 2.19714 0.00000 0.00000 0.00000 0.00000 2.19714 R16 2.04410 -0.00000 -0.00000 0.00000 -0.00000 2.04410 R17 2.04139 0.00000 -0.00000 0.00000 -0.00000 2.04139 R18 2.92773 -0.00000 -0.00000 -0.00000 -0.00000 2.92773 R19 2.05594 -0.00000 -0.00000 0.00000 -0.00000 2.05594 R20 2.06522 0.00000 0.00000 0.00000 0.00000 2.06522 R21 2.96134 -0.00000 0.00000 -0.00000 0.00000 2.96134 R22 2.79193 0.00000 -0.00000 -0.00000 -0.00000 2.79193 R23 2.64311 -0.00000 0.00000 0.00000 0.00000 2.64311 R24 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R25 2.62214 -0.00000 -0.00000 -0.00000 -0.00000 2.62214 R26 2.04746 0.00000 0.00000 0.00000 0.00000 2.04746 R27 2.64087 -0.00000 0.00000 0.00000 0.00000 2.64087 R28 2.60852 -0.00000 -0.00000 0.00000 -0.00000 2.60852 R29 2.05886 -0.00000 -0.00000 0.00000 -0.00000 2.05886 R30 2.58381 -0.00000 -0.00000 -0.00000 -0.00000 2.58381 R31 2.61470 0.00000 0.00000 0.00000 0.00000 2.61470 R32 2.05049 0.00000 0.00000 0.00000 0.00000 2.05049 R33 2.64925 0.00000 0.00000 -0.00000 0.00000 2.64925 R34 2.04380 0.00000 0.00000 0.00000 0.00000 2.04380 R35 2.78098 0.00000 0.00000 -0.00000 0.00000 2.78098 R36 2.64897 0.00000 0.00000 -0.00000 0.00000 2.64897 R37 2.65011 0.00000 0.00000 -0.00000 0.00000 2.65011 R38 2.61927 0.00000 -0.00000 0.00000 -0.00000 2.61927 R39 2.04967 0.00000 -0.00000 0.00000 -0.00000 2.04967 R40 2.64884 -0.00000 0.00000 -0.00000 -0.00000 2.64884 R41 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 R42 2.64986 -0.00000 -0.00000 -0.00000 -0.00000 2.64986 R43 2.70227 -0.00000 -0.00000 -0.00000 -0.00000 2.70227 R44 2.61788 0.00000 -0.00000 0.00000 -0.00000 2.61788 R45 2.04958 0.00000 0.00000 -0.00000 -0.00000 2.04958 R46 2.04873 -0.00000 -0.00000 0.00000 -0.00000 2.04873 A1 1.55408 0.00000 0.00000 -0.00000 0.00000 1.55408 A2 1.90395 0.00000 0.00000 -0.00000 0.00000 1.90395 A3 1.78736 -0.00000 -0.00000 -0.00000 -0.00000 1.78736 A4 1.78522 -0.00000 -0.00000 -0.00000 -0.00000 1.78522 A5 1.91534 -0.00000 -0.00000 0.00000 -0.00000 1.91534 A6 2.11169 -0.00000 -0.00000 0.00000 -0.00000 2.11169 A7 2.25562 0.00000 0.00000 -0.00000 0.00000 2.25562 A8 1.95879 0.00000 0.00000 0.00000 0.00000 1.95879 A9 2.01111 0.00000 0.00000 0.00000 0.00000 2.01111 A10 2.15108 -0.00000 0.00000 -0.00000 -0.00000 2.15108 A11 2.12097 -0.00000 -0.00000 0.00000 -0.00000 2.12097 A12 1.92573 0.00000 0.00000 0.00000 0.00000 1.92573 A13 2.21571 -0.00000 -0.00000 0.00000 -0.00000 2.21571 A14 2.14175 -0.00000 0.00000 -0.00000 -0.00000 2.14175 A15 1.96064 0.00000 -0.00000 -0.00000 -0.00000 1.96064 A16 1.87779 -0.00000 -0.00000 -0.00000 -0.00000 1.87779 A17 1.90825 0.00000 0.00000 -0.00000 0.00000 1.90825 A18 1.92050 -0.00000 0.00000 0.00000 0.00000 1.92050 A19 1.88329 0.00000 -0.00000 -0.00000 -0.00000 1.88329 A20 1.91325 -0.00000 -0.00000 -0.00000 -0.00000 1.91325 A21 1.83657 0.00000 0.00000 -0.00000 0.00000 1.83657 A22 1.95189 -0.00000 0.00000 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0.07352 D59 3.14095 0.00000 0.00000 -0.00000 -0.00000 3.14095 D60 -0.05873 -0.00000 -0.00000 -0.00000 -0.00000 -0.05873 D61 0.06076 -0.00000 0.00000 -0.00000 0.00000 0.06076 D62 -3.13892 -0.00000 -0.00000 -0.00000 -0.00000 -3.13892 D63 -3.11008 -0.00000 0.00000 0.00000 0.00000 -3.11008 D64 0.09293 -0.00000 0.00000 0.00000 0.00000 0.09294 D65 0.09039 0.00000 0.00000 0.00000 0.00000 0.09039 D66 -2.98978 0.00000 0.00000 0.00000 0.00000 -2.98977 D67 -0.03950 -0.00000 -0.00000 -0.00000 -0.00000 -0.03950 D68 3.03772 -0.00000 -0.00000 -0.00000 -0.00000 3.03772 D69 3.05696 0.00000 -0.00000 -0.00000 -0.00000 3.05696 D70 -0.04207 -0.00000 -0.00000 -0.00000 -0.00000 -0.04207 D71 0.07943 -0.00000 0.00000 0.00000 0.00000 0.07943 D72 -3.11948 -0.00000 0.00000 0.00000 0.00000 -3.11948 D73 -3.07084 -0.00000 0.00000 0.00000 0.00000 -3.07084 D74 0.01343 -0.00000 0.00000 0.00000 0.00000 0.01344 D75 0.00548 0.00000 -0.00000 0.00000 -0.00000 0.00548 D76 3.13649 0.00000 0.00000 -0.00000 0.00000 3.13649 D77 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-0.00100 0.00000 0.00000 -0.00000 0.00000 -0.00100 D96 3.14129 0.00000 -0.00000 -0.00000 -0.00000 3.14129 D97 3.13878 0.00000 0.00000 -0.00000 0.00000 3.13878 D98 -0.00211 0.00000 0.00000 -0.00000 0.00000 -0.00211 D99 0.00127 0.00000 -0.00000 -0.00000 -0.00000 0.00127 D100 -3.14101 0.00000 -0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14102 0.00000 0.00000 -0.00000 0.00000 -3.14102 D102 -0.00012 0.00000 0.00000 -0.00000 0.00000 -0.00012 D103 0.00042 -0.00000 -0.00000 0.00000 -0.00000 0.00042 D104 3.14086 -0.00000 -0.00000 -0.00000 -0.00000 3.14086 D105 -3.14047 -0.00000 -0.00000 0.00000 -0.00000 -3.14048 D106 -0.00004 0.00000 -0.00000 -0.00000 -0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000154 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-8.620575D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189132 5.348775 7.722802 2 9 0 -0.345434 7.423367 1.452411 3 9 0 2.948267 10.165692 4.809972 4 8 0 2.718543 5.927427 5.037920 5 1 0 1.770810 5.741464 4.992159 6 7 0 5.181580 6.079632 1.631561 7 7 0 4.919067 8.144135 2.521559 8 7 0 4.750292 7.192607 3.467524 9 7 0 1.878816 7.720682 8.749004 10 7 0 -0.095702 9.158464 15.950900 11 6 0 5.175231 7.425981 1.443126 12 6 0 4.906185 5.971967 2.918215 13 6 0 4.411841 7.545793 4.823396 14 6 0 2.910785 7.319998 5.133461 15 6 0 2.010852 8.103650 4.117717 16 6 0 1.194630 7.402366 3.224259 17 6 0 0.434504 8.112689 2.306102 18 6 0 0.409001 9.509899 2.294825 19 6 0 1.248549 10.186702 3.156517 20 6 0 2.045478 9.496290 4.026994 21 6 0 2.558669 7.840119 6.470724 22 6 0 2.200622 7.117794 7.595229 23 6 0 1.755486 5.497123 9.348258 24 6 0 1.636427 6.840596 9.730744 25 6 0 1.267196 7.315451 11.073829 26 6 0 1.078082 6.427461 12.141860 27 6 0 0.727419 6.897145 13.397882 28 6 0 0.560995 8.273577 13.604076 29 6 0 0.750017 9.170869 12.543213 30 6 0 1.100070 8.690663 11.291818 31 6 0 0.198894 8.761902 14.898396 32 1 0 5.370846 7.891884 0.486714 33 1 0 4.811332 5.058998 3.487818 34 1 0 1.176819 6.319827 3.183102 35 1 0 -0.311572 10.012469 1.650457 36 1 0 2.570867 8.917493 6.599152 37 1 0 1.598825 4.614576 9.953465 38 1 0 1.207602 5.359285 12.005234 39 1 0 0.583323 6.205098 14.220261 40 1 0 0.621197 10.235506 12.705351 41 1 0 1.247674 9.376697 10.465420 42 1 0 4.667945 8.593804 4.963854 43 1 0 4.993837 6.930082 5.513717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.074303 0.000000 3 F 5.680102 5.444449 0.000000 4 O 2.797089 4.947895 4.250603 0.000000 5 H 2.790271 4.453886 4.581854 0.966889 0.000000 6 N 6.825842 5.690835 5.637895 4.206305 4.800139 7 N 6.505346 5.420107 3.634224 4.011007 4.667785 8 N 5.297797 5.484556 3.726754 2.862661 3.647964 9 N 2.602946 7.633869 4.757916 4.206310 4.247688 10 N 9.350711 14.604079 11.593124 11.724023 11.629865 11 C 7.257128 5.520674 4.878631 4.604729 5.198396 12 C 5.554711 5.642220 4.999952 3.046459 3.766292 13 C 4.263084 5.831826 3.001016 2.352103 3.202987 14 C 3.333346 4.915666 2.864266 1.409021 1.952250 15 C 4.540678 3.621978 2.368539 2.466485 2.530255 16 C 5.044122 2.347698 3.636715 2.790541 2.493200 17 C 6.329185 1.346201 4.099170 4.177922 3.824045 18 C 7.067302 2.373278 3.633718 5.068793 4.830241 19 C 6.718720 3.616736 2.371370 4.882825 4.837611 20 C 5.557114 4.079454 1.369738 3.769850 3.886605 21 C 2.812660 5.812999 2.884123 2.395178 2.685374 22 C 1.773651 6.656575 4.195987 2.867934 2.975735 23 C 1.688834 8.394562 6.619237 4.437528 4.362973 24 C 2.561805 8.532186 6.082038 4.901781 4.866245 25 C 3.993390 9.756225 7.084192 6.361228 6.302205 26 C 4.682527 10.829706 8.439700 7.308016 7.215864 27 C 6.061401 12.005091 9.453452 8.648347 8.548711 28 C 6.767177 12.215050 9.306741 9.139938 9.057614 29 C 6.317896 11.280943 8.100925 8.409782 8.355911 30 C 5.009206 10.025440 6.899701 7.026107 6.988088 31 C 8.191436 13.523405 10.550165 10.564652 10.475090 32 H 8.303715 5.816179 5.452490 5.622035 6.154965 33 H 4.989489 6.027053 5.594410 2.745315 3.460286 34 H 4.751484 2.555454 4.536012 2.443612 1.989979 35 H 8.054622 2.596886 4.542308 6.110979 5.809025 36 H 3.760860 6.101325 2.213954 3.376352 3.648243 37 H 2.421439 9.161735 7.687093 5.209600 5.090581 38 H 4.393488 10.864365 8.826282 7.151867 7.046027 39 H 6.747510 12.859424 10.480115 9.431419 9.315737 40 H 7.152926 11.639208 8.231472 9.041455 9.000631 41 H 4.963109 9.358837 5.958072 6.596869 6.591296 42 H 4.928136 6.231703 2.334910 3.303820 4.065715 43 H 3.904736 6.726467 3.892144 2.531534 3.474585 6 7 8 9 10 6 N 0.000000 7 N 2.263444 0.000000 8 N 2.189859 1.352310 0.000000 9 N 8.016189 6.942875 6.034755 0.000000 10 N 15.568313 14.370943 13.534509 7.604818 0.000000 11 C 1.359486 1.320751 2.081640 8.020540 15.532539 12 C 1.320194 2.208125 1.347593 6.798608 14.318643 13 C 3.595822 2.431820 1.441415 4.675168 12.113629 14 C 4.354116 3.396238 2.485027 3.781224 11.376991 15 C 4.509007 3.317692 2.959271 4.648969 12.065422 16 C 4.492448 3.862051 3.570141 5.576041 12.911864 17 C 5.207980 4.489846 4.563056 6.614431 13.695083 18 C 5.914741 4.717777 5.058841 6.856973 13.669917 19 C 5.887465 4.248288 4.617741 6.144461 12.905833 20 C 5.219846 3.514566 3.596663 5.047567 12.119336 21 C 5.778968 4.610836 3.773816 2.380552 9.932647 22 C 6.747534 5.846832 4.852253 1.340981 8.902510 23 C 8.463147 7.976136 6.813704 2.306193 7.773493 24 C 8.873779 8.027907 7.003427 1.340566 6.860257 25 C 10.295926 9.336178 8.366775 2.437849 5.388878 26 C 11.288315 10.500016 9.450644 3.718207 4.831660 27 C 12.607704 11.722598 10.718340 4.859629 3.508417 28 C 13.019383 11.909314 11.021270 5.061035 2.592654 29 C 12.176151 10.902693 10.113548 4.215834 3.511086 30 C 10.807256 9.581278 8.762869 2.830762 4.832779 31 C 14.423268 13.260761 12.403336 6.459203 1.162675 32 H 2.151918 2.099601 3.123988 8.971567 16.450788 33 H 2.150458 3.234708 2.134578 6.585156 14.007606 34 H 4.301521 4.215467 3.689492 5.782254 13.141303 35 H 6.755907 5.622195 6.072547 7.774282 14.327547 36 H 6.288580 4.768532 4.187149 2.556004 9.727479 37 H 9.178051 8.872149 7.658030 3.343205 7.712818 38 H 11.132138 10.557958 9.423599 4.077960 5.630332 39 H 13.402802 12.626092 11.574116 5.823226 3.489778 40 H 12.676640 11.249673 10.566272 4.853723 3.493931 41 H 10.216816 8.837606 8.124601 2.467147 5.651794 42 H 4.205836 2.496011 2.051618 4.782149 11.988593 43 H 3.978649 3.229943 2.077292 4.560206 11.823869 11 12 13 14 15 11 C 0.000000 12 C 2.088643 0.000000 13 C 3.467470 2.520123 0.000000 14 C 4.330996 3.272022 1.549288 0.000000 15 C 4.198330 3.790229 2.563969 1.567075 0.000000 16 C 4.360984 3.989405 3.595588 2.568467 1.398672 17 C 4.867318 4.995328 4.741028 3.841130 2.401438 18 C 5.271154 5.755888 5.125828 4.371778 2.804710 19 C 5.096678 5.585614 4.445143 3.858669 2.417461 20 C 4.556086 4.672675 3.168338 2.590226 1.396021 21 C 5.682838 4.649854 2.496910 1.477425 2.430266 22 C 6.840442 5.523355 3.571516 2.570120 3.619532 23 C 8.826452 7.176200 5.632730 4.735198 5.849594 24 C 9.030528 7.606339 5.681751 4.794667 5.765550 25 C 10.394008 9.031127 7.000698 6.163553 7.040013 26 C 11.499851 9.996873 8.119392 7.298841 8.250244 27 C 12.766319 11.319959 9.355080 8.558420 9.445862 28 C 13.034505 11.762897 9.615562 8.842067 9.598019 29 C 12.076386 10.961173 8.697437 7.937195 8.585898 30 C 10.733271 9.591406 7.356565 6.563747 7.255469 31 C 14.408085 13.170690 10.987879 10.236572 10.951690 32 H 1.081690 3.132760 4.454916 5.288781 4.951625 33 H 3.148936 1.080258 2.850879 3.381175 4.184420 34 H 4.498710 3.754909 3.828697 2.794795 2.179711 35 H 6.069425 6.719960 6.201827 5.455666 3.889038 36 H 5.965897 5.261097 2.902423 2.194490 2.670856 37 H 9.649899 7.891508 6.543906 5.680932 6.811708 38 H 11.470460 9.829996 8.162522 7.346189 8.389855 39 H 13.631998 12.102799 10.235042 9.446165 10.378041 40 H 12.468776 11.503344 9.150342 8.430653 8.956751 41 H 10.031590 9.051917 6.722842 5.951953 6.518928 42 H 3.743885 3.333981 1.087955 2.176915 2.831315 43 H 4.104697 2.768086 1.092869 2.153076 3.496324 16 17 18 19 20 16 C 0.000000 17 C 1.387574 0.000000 18 C 2.433671 1.397488 0.000000 19 C 2.785681 2.384828 1.380368 0.000000 20 C 2.398508 2.733324 2.382992 1.367295 0.000000 21 C 3.548487 4.682996 4.984713 4.266946 2.996344 22 C 4.494260 5.664261 6.084928 5.479671 4.291108 23 C 6.438002 7.627459 8.225953 7.783752 6.662828 24 C 6.545618 7.628116 7.995289 7.386971 6.304982 25 C 7.850387 8.843190 9.089721 8.421892 7.417524 26 C 8.971489 9.999816 10.339883 9.741526 8.729525 27 C 10.196869 11.162031 11.410773 10.769323 9.813581 28 C 10.435569 11.299828 11.377643 10.643509 9.768276 29 C 9.495693 10.296492 10.259663 9.454656 8.620331 30 C 8.170322 9.028850 9.060608 8.273047 7.370244 31 C 11.795139 12.611220 12.627496 11.874492 11.051542 32 H 5.017426 5.265586 5.523327 5.421012 5.115250 33 H 4.317566 5.466087 6.372933 6.252722 5.256446 34 H 1.083467 2.129439 3.399285 3.867631 3.399505 35 H 3.399726 2.143750 1.089501 2.175443 3.386747 36 H 3.947092 4.862307 4.853023 3.900147 2.688314 37 H 7.295023 8.489677 9.167041 8.796010 7.691144 38 H 9.015535 10.111977 10.590439 10.079952 9.026027 39 H 11.077870 12.066824 12.376111 11.777187 10.810760 40 H 9.911942 10.615347 10.437939 9.569544 8.825468 41 H 7.505678 8.296592 8.214605 7.353651 6.488769 42 H 4.063204 5.021667 5.108968 4.182829 2.927375 43 H 4.460790 5.698673 6.167451 5.494465 4.181936 21 22 23 24 25 21 C 0.000000 22 C 1.383641 0.000000 23 C 3.796701 2.428545 0.000000 24 C 3.532324 2.226114 1.401924 0.000000 25 C 4.809549 3.607079 2.553887 1.471631 0.000000 26 C 6.029057 4.733763 3.021360 2.509165 1.401777 27 C 7.226908 5.990810 4.406409 3.778544 2.422305 28 C 7.420466 6.334861 5.219914 4.267633 2.796225 29 C 6.474353 5.549948 4.971430 3.758440 2.422630 30 C 5.108218 4.165322 3.795483 2.479390 1.402376 31 C 8.800221 7.748952 6.624635 5.697591 4.226204 32 H 6.612064 7.821797 9.865732 10.025128 11.369223 33 H 4.659061 5.284436 6.623813 7.226911 8.671796 34 H 3.876758 4.599107 6.246667 6.584380 7.953805 35 H 6.016008 7.073229 9.160634 8.896433 9.928059 36 H 1.085070 2.090016 4.463335 3.872151 4.928371 37 H 4.843028 3.491353 1.081531 2.237451 2.942774 38 H 6.213753 4.850422 2.716376 2.747996 2.167406 39 H 8.162758 6.880387 5.060792 4.654960 3.405965 40 H 6.954297 6.190966 5.916837 4.626488 3.406743 41 H 4.476313 3.774752 4.069032 2.668836 2.149251 42 H 2.699582 3.897489 6.106951 5.914988 7.108522 43 H 2.770211 3.488549 5.219578 5.391060 6.704566 26 27 28 29 30 26 C 0.000000 27 C 1.386059 0.000000 28 C 2.411142 1.401706 0.000000 29 C 2.791952 2.429154 1.402245 0.000000 30 C 2.417672 2.791251 2.410622 1.385324 0.000000 31 C 3.717672 2.451163 1.429980 2.453136 3.718144 32 H 12.506589 13.756787 13.976607 12.974861 11.645937 33 H 9.523774 10.875040 11.434053 10.742529 9.373627 34 H 8.959948 10.240947 10.620409 9.793992 8.448552 35 H 11.173762 12.197817 12.110909 10.976675 9.833400 36 H 6.257018 7.328222 7.315954 6.221861 4.922988 37 H 2.889082 4.222970 5.271845 5.309150 4.319078 38 H 1.084639 2.129567 3.386369 3.876464 3.408607 39 H 2.148019 1.084435 2.158423 3.411169 3.875673 40 H 3.876529 3.411091 2.158819 1.084591 2.148007 41 H 3.396646 3.875329 3.396993 2.146451 1.084142 42 H 8.312877 9.462517 9.571992 8.551600 7.265140 43 H 7.714793 8.964567 9.322499 8.511460 7.186621 31 32 33 34 35 31 C 0.000000 32 H 15.336316 0.000000 33 H 12.852524 4.164724 0.000000 34 H 12.007006 5.227976 3.859045 0.000000 35 H 13.316621 6.175844 7.359138 4.266135 0.000000 36 H 8.632956 6.801004 5.439492 4.512276 5.830695 37 H 6.603973 10.704591 7.233416 6.994555 10.085971 38 H 4.578829 12.506917 9.253293 8.874323 11.453446 39 H 2.672994 14.641583 11.592021 11.053700 13.164228 40 H 2.675687 13.317162 11.371736 10.310891 11.096417 41 H 4.596650 10.898614 8.945900 7.898204 8.974354 42 H 10.894761 4.586016 3.833287 4.531005 6.147097 43 H 10.696693 5.132052 2.763789 4.513735 7.250742 36 37 38 39 40 36 H 0.000000 37 H 5.541785 0.000000 38 H 6.614005 2.217522 0.000000 39 H 8.329990 4.665464 2.451830 0.000000 40 H 6.544008 6.334311 4.961005 4.305877 0.000000 41 H 4.112146 4.802417 4.302584 4.959761 2.479378 42 H 2.678939 7.081665 8.486291 10.395727 8.888315 43 H 3.316437 6.049714 7.677420 9.786835 9.042422 41 42 43 41 H 0.000000 42 H 6.525214 0.000000 43 H 6.673757 1.782281 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149779 0.0583448 0.0552110 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4233491234 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-76523.chk" B after Tr= 0.000035 -0.000020 0.000011 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1976. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2739 1744. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 195. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2531 1386. Error on total polarization charges = 0.00859 SCF Done: E(RAPF) = -1753.54146661 A.U. after 5 cycles NFock= 5 Conv=0.47D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000000024 0.000000058 2 9 -0.000001172 -0.000000421 0.000000550 3 9 -0.000000751 0.000000004 -0.000000263 4 8 -0.000000237 -0.000000002 -0.000000074 5 1 -0.000000217 -0.000000092 0.000000140 6 7 -0.000000993 0.000000151 -0.000000602 7 7 -0.000001012 0.000000173 -0.000000626 8 7 -0.000000707 0.000000157 -0.000000554 9 7 0.000000385 0.000000011 0.000000072 10 7 0.000001805 0.000000027 0.000000451 11 6 -0.000001175 0.000000168 -0.000000649 12 6 -0.000000701 0.000000165 -0.000000555 13 6 -0.000000447 0.000000178 -0.000000480 14 6 -0.000000369 0.000000009 -0.000000144 15 6 -0.000000660 -0.000000069 0.000000015 16 6 -0.000000788 -0.000000209 0.000000210 17 6 -0.000001064 -0.000000331 0.000000360 18 6 -0.000001214 -0.000000330 0.000000317 19 6 -0.000001067 -0.000000188 0.000000148 20 6 -0.000000804 -0.000000086 -0.000000014 21 6 -0.000000123 0.000000031 -0.000000082 22 6 0.000000203 0.000000030 -0.000000007 23 6 0.000000747 0.000000039 0.000000154 24 6 0.000000693 0.000000034 0.000000139 25 6 0.000000938 0.000000020 0.000000199 26 6 0.000001270 0.000000044 0.000000259 27 6 0.000001495 0.000000023 0.000000329 28 6 0.000001389 0.000000030 0.000000318 29 6 0.000001057 0.000000022 0.000000250 30 6 0.000000833 0.000000008 0.000000201 31 6 0.000001613 0.000000032 0.000000410 32 1 -0.000001430 0.000000150 -0.000000709 33 1 -0.000000480 0.000000184 -0.000000506 34 1 -0.000000679 -0.000000216 0.000000252 35 1 -0.000001404 -0.000000407 0.000000461 36 1 -0.000000207 0.000000031 -0.000000129 37 1 0.000000976 0.000000031 0.000000207 38 1 0.000001347 0.000000051 0.000000276 39 1 0.000001741 0.000000046 0.000000389 40 1 0.000000981 0.000000006 0.000000259 41 1 0.000000583 0.000000007 0.000000147 42 1 -0.000000529 0.000000209 -0.000000576 43 1 -0.000000237 0.000000257 -0.000000599 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001805 RMS 0.000000603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000033 RMS 0.000000008 Search for a local minimum. Step number 71 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 71 DE= -1.14D-11 DEPred=-8.62D-12 R= 1.32D+00 Trust test= 1.32D+00 RLast= 7.88D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00058 0.00315 0.00477 0.00567 0.00845 Eigenvalues --- 0.01197 0.01509 0.01532 0.01696 0.01786 Eigenvalues --- 0.01820 0.01883 0.01912 0.02027 0.02064 Eigenvalues --- 0.02066 0.02083 0.02127 0.02132 0.02169 Eigenvalues --- 0.02171 0.02180 0.02201 0.02208 0.02260 Eigenvalues --- 0.02303 0.02375 0.02412 0.02472 0.02514 Eigenvalues --- 0.02538 0.03935 0.04707 0.04794 0.05491 Eigenvalues --- 0.05847 0.06280 0.06555 0.07194 0.07376 Eigenvalues --- 0.07719 0.08353 0.09410 0.12060 0.12678 Eigenvalues --- 0.15138 0.15723 0.15834 0.15911 0.15957 Eigenvalues --- 0.15991 0.16004 0.16006 0.16032 0.16088 Eigenvalues --- 0.16241 0.16615 0.18769 0.20808 0.22037 Eigenvalues --- 0.22667 0.22950 0.23118 0.23548 0.23747 Eigenvalues --- 0.23895 0.24269 0.24464 0.24751 0.24956 Eigenvalues --- 0.25052 0.25190 0.25456 0.25815 0.26123 Eigenvalues --- 0.27308 0.28582 0.31798 0.33278 0.34237 Eigenvalues --- 0.34394 0.34723 0.34965 0.35212 0.35325 Eigenvalues --- 0.35358 0.35384 0.35447 0.35558 0.35747 Eigenvalues --- 0.35836 0.35952 0.36384 0.36743 0.39755 Eigenvalues --- 0.40275 0.40890 0.41396 0.41796 0.42408 Eigenvalues --- 0.42901 0.43631 0.44572 0.45500 0.45585 Eigenvalues --- 0.46360 0.46485 0.46713 0.46897 0.48762 Eigenvalues --- 0.49264 0.50408 0.51504 0.51802 0.52179 Eigenvalues --- 0.53320 0.54220 0.54492 0.55729 0.56816 Eigenvalues --- 0.59833 0.66177 1.26417 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-1.65947222D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.67829 0.32171 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000807 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35171 -0.00000 0.00000 0.00000 0.00000 3.35171 R2 3.19143 -0.00000 -0.00000 0.00000 -0.00000 3.19143 R3 2.54395 0.00000 0.00000 -0.00000 0.00000 2.54395 R4 2.58843 -0.00000 0.00000 -0.00000 -0.00000 2.58843 R5 1.82715 -0.00000 0.00000 -0.00000 0.00000 1.82715 R6 2.66266 0.00000 -0.00000 0.00000 0.00000 2.66266 R7 2.56906 0.00000 0.00000 0.00000 0.00000 2.56906 R8 2.49480 -0.00000 -0.00000 -0.00000 -0.00000 2.49480 R9 2.55550 0.00000 -0.00000 0.00000 0.00000 2.55550 R10 2.49586 -0.00000 -0.00000 -0.00000 -0.00000 2.49586 R11 2.54658 0.00000 0.00000 0.00000 0.00000 2.54658 R12 2.72388 0.00000 -0.00000 0.00000 0.00000 2.72388 R13 2.53409 0.00000 0.00000 0.00000 0.00000 2.53409 R14 2.53330 -0.00000 -0.00000 0.00000 -0.00000 2.53330 R15 2.19714 0.00000 -0.00000 0.00000 0.00000 2.19714 R16 2.04410 0.00000 0.00000 -0.00000 0.00000 2.04410 R17 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92773 0.00000 0.00000 0.00000 0.00000 2.92773 R19 2.05594 0.00000 0.00000 0.00000 0.00000 2.05594 R20 2.06522 -0.00000 -0.00000 0.00000 0.00000 2.06522 R21 2.96134 0.00000 -0.00000 -0.00000 -0.00000 2.96134 R22 2.79193 -0.00000 0.00000 0.00000 0.00000 2.79193 R23 2.64311 0.00000 -0.00000 -0.00000 -0.00000 2.64311 R24 2.63810 -0.00000 -0.00000 -0.00000 -0.00000 2.63810 R25 2.62214 0.00000 0.00000 0.00000 0.00000 2.62214 R26 2.04746 0.00000 -0.00000 0.00000 0.00000 2.04746 R27 2.64087 0.00000 -0.00000 0.00000 -0.00000 2.64087 R28 2.60852 0.00000 0.00000 -0.00000 0.00000 2.60852 R29 2.05886 0.00000 0.00000 0.00000 0.00000 2.05886 R30 2.58381 -0.00000 0.00000 -0.00000 -0.00000 2.58381 R31 2.61470 -0.00000 -0.00000 0.00000 -0.00000 2.61470 R32 2.05049 -0.00000 -0.00000 0.00000 -0.00000 2.05049 R33 2.64925 -0.00000 -0.00000 -0.00000 -0.00000 2.64925 R34 2.04380 -0.00000 -0.00000 -0.00000 -0.00000 2.04380 R35 2.78098 -0.00000 -0.00000 -0.00000 -0.00000 2.78098 R36 2.64897 -0.00000 -0.00000 0.00000 -0.00000 2.64897 R37 2.65011 -0.00000 -0.00000 0.00000 -0.00000 2.65011 R38 2.61927 -0.00000 0.00000 0.00000 0.00000 2.61927 R39 2.04967 -0.00000 0.00000 -0.00000 0.00000 2.04967 R40 2.64884 0.00000 0.00000 0.00000 0.00000 2.64884 R41 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R42 2.64986 0.00000 0.00000 0.00000 0.00000 2.64986 R43 2.70227 0.00000 0.00000 0.00000 0.00000 2.70227 R44 2.61788 -0.00000 0.00000 0.00000 0.00000 2.61788 R45 2.04958 -0.00000 0.00000 0.00000 0.00000 2.04958 R46 2.04873 -0.00000 0.00000 -0.00000 0.00000 2.04873 A1 1.55408 -0.00000 -0.00000 -0.00000 -0.00000 1.55408 A2 1.90395 -0.00000 -0.00000 -0.00000 -0.00000 1.90395 A3 1.78736 0.00000 0.00000 -0.00000 -0.00000 1.78736 A4 1.78522 -0.00000 0.00000 -0.00000 -0.00000 1.78522 A5 1.91534 0.00000 0.00000 -0.00000 -0.00000 1.91534 A6 2.11169 0.00000 0.00000 -0.00000 0.00000 2.11169 A7 2.25562 -0.00000 -0.00000 0.00000 -0.00000 2.25562 A8 1.95879 0.00000 -0.00000 0.00000 -0.00000 1.95879 A9 2.01111 0.00000 -0.00000 0.00000 0.00000 2.01111 A10 2.15108 -0.00000 0.00000 -0.00000 -0.00000 2.15108 A11 2.12097 0.00000 0.00000 -0.00000 0.00000 2.12097 A12 1.92573 0.00000 -0.00000 0.00000 0.00000 1.92573 A13 2.21571 0.00000 0.00000 0.00000 0.00000 2.21571 A14 2.14175 -0.00000 0.00000 -0.00000 -0.00000 2.14175 A15 1.96064 -0.00000 0.00000 -0.00000 0.00000 1.96064 A16 1.87779 0.00000 0.00000 -0.00000 0.00000 1.87779 A17 1.90825 -0.00000 -0.00000 0.00000 -0.00000 1.90825 A18 1.92050 0.00000 -0.00000 0.00000 -0.00000 1.92050 A19 1.88329 -0.00000 0.00000 -0.00000 0.00000 1.88329 A20 1.91325 0.00000 0.00000 -0.00000 0.00000 1.91325 A21 1.83657 -0.00000 -0.00000 -0.00000 -0.00000 1.83657 A22 1.95189 0.00000 -0.00000 -0.00000 -0.00000 1.95189 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3.14095 -0.00000 0.00000 0.00000 0.00000 3.14095 D60 -0.05873 0.00000 0.00000 -0.00000 0.00000 -0.05873 D61 0.06076 0.00000 -0.00000 -0.00000 -0.00000 0.06076 D62 -3.13892 0.00000 0.00000 -0.00000 0.00000 -3.13892 D63 -3.11008 0.00000 -0.00000 0.00000 -0.00000 -3.11008 D64 0.09294 -0.00000 -0.00000 0.00000 -0.00000 0.09293 D65 0.09039 -0.00000 -0.00000 0.00000 -0.00000 0.09039 D66 -2.98977 -0.00000 -0.00000 0.00000 -0.00000 -2.98977 D67 -0.03950 0.00000 0.00000 -0.00000 0.00000 -0.03950 D68 3.03772 0.00000 0.00000 -0.00000 0.00000 3.03772 D69 3.05696 -0.00000 0.00000 -0.00000 0.00000 3.05696 D70 -0.04207 0.00000 0.00000 -0.00000 0.00000 -0.04207 D71 0.07943 0.00000 -0.00000 -0.00000 -0.00000 0.07943 D72 -3.11948 0.00000 -0.00000 -0.00000 -0.00000 -3.11948 D73 -3.07084 0.00000 -0.00000 0.00000 -0.00000 -3.07084 D74 0.01344 0.00000 -0.00000 -0.00000 -0.00000 0.01343 D75 0.00548 -0.00000 0.00000 0.00000 0.00000 0.00548 D76 3.13649 -0.00000 -0.00000 -0.00000 -0.00000 3.13649 D77 -3.12772 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-0.00000 -0.00000 -0.00000 -0.00100 D96 3.14129 -0.00000 0.00000 0.00000 0.00000 3.14129 D97 3.13878 -0.00000 -0.00000 -0.00000 -0.00000 3.13878 D98 -0.00211 -0.00000 -0.00000 -0.00000 -0.00000 -0.00211 D99 0.00127 -0.00000 0.00000 0.00000 0.00000 0.00127 D100 -3.14101 -0.00000 0.00000 0.00000 0.00000 -3.14101 D101 -3.14102 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D102 -0.00012 -0.00000 -0.00000 -0.00000 -0.00000 -0.00012 D103 0.00042 0.00000 0.00000 -0.00000 0.00000 0.00042 D104 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D105 -3.14048 0.00000 0.00000 -0.00000 0.00000 -3.14048 D106 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000050 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.430766D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189127 5.348775 7.722801 2 9 0 -0.345431 7.423373 1.452406 3 9 0 2.948269 10.165692 4.809973 4 8 0 2.718538 5.927427 5.037919 5 1 0 1.770805 5.741466 4.992158 6 7 0 5.181580 6.079629 1.631563 7 7 0 4.919069 8.144132 2.521560 8 7 0 4.750291 7.192604 3.467526 9 7 0 1.878815 7.720682 8.749004 10 7 0 -0.095699 9.158462 15.950902 11 6 0 5.175233 7.425977 1.443128 12 6 0 4.906183 5.971964 2.918216 13 6 0 4.411839 7.545790 4.823397 14 6 0 2.910782 7.319998 5.133460 15 6 0 2.010852 8.103652 4.117716 16 6 0 1.194630 7.402370 3.224257 17 6 0 0.434507 8.112693 2.306098 18 6 0 0.409006 9.509903 2.294822 19 6 0 1.248554 10.186705 3.156515 20 6 0 2.045480 9.496291 4.026994 21 6 0 2.558667 7.840120 6.470723 22 6 0 2.200620 7.117795 7.595228 23 6 0 1.755482 5.497124 9.348257 24 6 0 1.636425 6.840597 9.730744 25 6 0 1.267196 7.315451 11.073830 26 6 0 1.078096 6.427462 12.141863 27 6 0 0.727434 6.897145 13.397886 28 6 0 0.560996 8.273576 13.604077 29 6 0 0.750004 9.170867 12.543211 30 6 0 1.100056 8.690662 11.291816 31 6 0 0.198897 8.761901 14.898398 32 1 0 5.370850 7.891880 0.486716 33 1 0 4.811328 5.058995 3.487820 34 1 0 1.176818 6.319831 3.183099 35 1 0 -0.311565 10.012475 1.650453 36 1 0 2.570865 8.917494 6.599151 37 1 0 1.598820 4.614576 9.953465 38 1 0 1.207628 5.359287 12.005240 39 1 0 0.583350 6.205099 14.220268 40 1 0 0.621173 10.235504 12.705346 41 1 0 1.247649 9.376695 10.465415 42 1 0 4.667945 8.593801 4.963855 43 1 0 4.993834 6.930079 5.513719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.074305 0.000000 3 F 5.680101 5.444449 0.000000 4 O 2.797089 4.947895 4.250603 0.000000 5 H 2.790272 4.453887 4.581854 0.966889 0.000000 6 N 6.825841 5.690835 5.637896 4.206305 4.800139 7 N 6.505345 5.420106 3.634225 4.011007 4.667785 8 N 5.297796 5.484555 3.726754 2.862661 3.647964 9 N 2.602946 7.633871 4.757916 4.206310 4.247688 10 N 9.350710 14.604084 11.593125 11.724023 11.629866 11 C 7.257127 5.520673 4.878632 4.604729 5.198396 12 C 5.554709 5.642220 4.999953 3.046459 3.766292 13 C 4.263082 5.831825 3.001017 2.352103 3.202987 14 C 3.333346 4.915666 2.864266 1.409021 1.952250 15 C 4.540679 3.621978 2.368539 2.466485 2.530256 16 C 5.044123 2.347698 3.636715 2.790541 2.493201 17 C 6.329187 1.346201 4.099170 4.177922 3.824046 18 C 7.067304 2.373278 3.633718 5.068793 4.830242 19 C 6.718721 3.616736 2.371370 4.882825 4.837611 20 C 5.557114 4.079454 1.369738 3.769850 3.886606 21 C 2.812660 5.813000 2.884123 2.395178 2.685374 22 C 1.773651 6.656576 4.195987 2.867934 2.975735 23 C 1.688834 8.394566 6.619237 4.437528 4.362974 24 C 2.561805 8.532189 6.082037 4.901781 4.866246 25 C 3.993390 9.756229 7.084193 6.361228 6.302205 26 C 4.682527 10.829716 8.439699 7.308016 7.215866 27 C 6.061401 12.005101 9.453452 8.648346 8.548713 28 C 6.767177 12.215055 9.306742 9.139938 9.057615 29 C 6.317896 11.280942 8.100927 8.409782 8.355910 30 C 5.009206 10.025439 6.899702 7.026106 6.988086 31 C 8.191436 13.523410 10.550166 10.564652 10.475090 32 H 8.303714 5.816178 5.452492 5.622035 6.154966 33 H 4.989487 6.027052 5.594410 2.745314 3.460286 34 H 4.751486 2.555454 4.536012 2.443612 1.989979 35 H 8.054624 2.596886 4.542308 6.110979 5.809025 36 H 3.760860 6.101325 2.213954 3.376352 3.648243 37 H 2.421439 9.161738 7.687093 5.209600 5.090582 38 H 4.393487 10.864379 8.826280 7.151866 7.046031 39 H 6.747509 12.859437 10.480114 9.431419 9.315741 40 H 7.152926 11.639204 8.231474 9.041455 9.000628 41 H 4.963109 9.358830 5.958075 6.596869 6.591292 42 H 4.928135 6.231702 2.334910 3.303820 4.065715 43 H 3.904734 6.726467 3.892144 2.531535 3.474585 6 7 8 9 10 6 N 0.000000 7 N 2.263444 0.000000 8 N 2.189859 1.352310 0.000000 9 N 8.016188 6.942875 6.034754 0.000000 10 N 15.568312 14.370942 13.534508 7.604818 0.000000 11 C 1.359486 1.320751 2.081640 8.020539 15.532538 12 C 1.320194 2.208125 1.347593 6.798607 14.318641 13 C 3.595822 2.431820 1.441415 4.675167 12.113628 14 C 4.354116 3.396238 2.485027 3.781224 11.376991 15 C 4.509007 3.317692 2.959271 4.648970 12.065424 16 C 4.492447 3.862051 3.570141 5.576043 12.911867 17 C 5.207979 4.489845 4.563055 6.614433 13.695087 18 C 5.914741 4.717776 5.058841 6.856975 13.669922 19 C 5.887465 4.248288 4.617741 6.144463 12.905837 20 C 5.219846 3.514567 3.596663 5.047568 12.119339 21 C 5.778968 4.610836 3.773816 2.380552 9.932647 22 C 6.747534 5.846832 4.852252 1.340981 8.902510 23 C 8.463145 7.976135 6.813702 2.306193 7.773493 24 C 8.873777 8.027907 7.003426 1.340566 6.860256 25 C 10.295924 9.336177 8.366774 2.437849 5.388878 26 C 11.288311 10.500012 9.450639 3.718207 4.831660 27 C 12.607700 11.722595 10.718336 4.859629 3.508417 28 C 13.019382 11.909313 11.021269 5.061035 2.592654 29 C 12.176152 10.902696 10.113550 4.215834 3.511086 30 C 10.807257 9.581280 8.762871 2.830763 4.832779 31 C 14.423266 13.260761 12.403335 6.459203 1.162675 32 H 2.151918 2.099601 3.123988 8.971567 16.450788 33 H 2.150458 3.234708 2.134578 6.585155 14.007604 34 H 4.301520 4.215466 3.689491 5.782255 13.141306 35 H 6.755907 5.622194 6.072546 7.774284 14.327553 36 H 6.288580 4.768532 4.187150 2.556004 9.727480 37 H 9.178049 8.872148 7.658028 3.343205 7.712817 38 H 11.132132 10.557951 9.423592 4.077959 5.630332 39 H 13.402796 12.626087 11.574110 5.823225 3.489778 40 H 12.676643 11.249678 10.566276 4.853724 3.493931 41 H 10.216820 8.837611 8.124605 2.467148 5.651794 42 H 4.205836 2.496011 2.051618 4.782148 11.988592 43 H 3.978649 3.229943 2.077292 4.560204 11.823867 11 12 13 14 15 11 C 0.000000 12 C 2.088643 0.000000 13 C 3.467470 2.520123 0.000000 14 C 4.330996 3.272022 1.549288 0.000000 15 C 4.198330 3.790229 2.563968 1.567075 0.000000 16 C 4.360983 3.989404 3.595588 2.568467 1.398672 17 C 4.867318 4.995328 4.741028 3.841130 2.401438 18 C 5.271153 5.755888 5.125828 4.371778 2.804710 19 C 5.096678 5.585614 4.445143 3.858669 2.417461 20 C 4.556086 4.672676 3.168338 2.590226 1.396021 21 C 5.682838 4.649854 2.496910 1.477425 2.430266 22 C 6.840442 5.523354 3.571515 2.570120 3.619532 23 C 8.826451 7.176198 5.632728 4.735198 5.849595 24 C 9.030527 7.606338 5.681749 4.794667 5.765552 25 C 10.394008 9.031125 7.000696 6.163553 7.040014 26 C 11.499848 9.996869 8.119387 7.298840 8.250247 27 C 12.766316 11.319955 9.355076 8.558419 9.445865 28 C 13.034504 11.762895 9.615561 8.842068 9.598021 29 C 12.076388 10.961174 8.697439 7.937196 8.585898 30 C 10.733273 9.591407 7.356567 6.563748 7.255469 31 C 14.408085 13.170689 10.987877 10.236572 10.951692 32 H 1.081690 3.132760 4.454916 5.288781 4.951625 33 H 3.148936 1.080258 2.850879 3.381175 4.184420 34 H 4.498709 3.754909 3.828696 2.794795 2.179711 35 H 6.069424 6.719959 6.201827 5.455666 3.889038 36 H 5.965898 5.261097 2.902423 2.194490 2.670856 37 H 9.649898 7.891506 6.543904 5.680932 6.811709 38 H 11.470454 9.829989 8.162514 7.346188 8.389859 39 H 13.631993 12.102793 10.235036 9.446164 10.378045 40 H 12.468780 11.503347 9.150346 8.430655 8.956751 41 H 10.031595 9.051921 6.722848 5.951954 6.518926 42 H 3.743885 3.333981 1.087955 2.176915 2.831314 43 H 4.104697 2.768086 1.092869 2.153076 3.496324 16 17 18 19 20 16 C 0.000000 17 C 1.387574 0.000000 18 C 2.433671 1.397488 0.000000 19 C 2.785681 2.384828 1.380369 0.000000 20 C 2.398508 2.733324 2.382992 1.367295 0.000000 21 C 3.548488 4.682996 4.984714 4.266947 2.996345 22 C 4.494261 5.664262 6.084930 5.479673 4.291109 23 C 6.438004 7.627462 8.225956 7.783753 6.662829 24 C 6.545620 7.628119 7.995292 7.386973 6.304983 25 C 7.850389 8.843194 9.089724 8.421895 7.417526 26 C 8.971495 9.999824 10.339891 9.741532 8.729528 27 C 10.196875 11.162039 11.410781 10.769329 9.813584 28 C 10.435572 11.299832 11.377647 10.643512 9.768278 29 C 9.495693 10.296492 10.259664 9.454657 8.620332 30 C 8.170321 9.028849 9.060607 8.273047 7.370245 31 C 11.795142 12.611225 12.627501 11.874496 11.051544 32 H 5.017425 5.265585 5.523327 5.421012 5.115250 33 H 4.317565 5.466087 6.372933 6.252722 5.256446 34 H 1.083467 2.129439 3.399285 3.867631 3.399505 35 H 3.399726 2.143750 1.089501 2.175443 3.386747 36 H 3.947092 4.862308 4.853024 3.900147 2.688314 37 H 7.295025 8.489679 9.167044 8.796012 7.691145 38 H 9.015543 10.111988 10.590450 10.079959 9.026030 39 H 11.077878 12.066835 12.376121 11.777194 10.810764 40 H 9.911940 10.615344 10.437937 9.569544 8.825468 41 H 7.505674 8.296587 8.214601 7.353648 6.488768 42 H 4.063204 5.021666 5.108967 4.182829 2.927374 43 H 4.460790 5.698673 6.167450 5.494465 4.181936 21 22 23 24 25 21 C 0.000000 22 C 1.383641 0.000000 23 C 3.796701 2.428545 0.000000 24 C 3.532324 2.226114 1.401924 0.000000 25 C 4.809549 3.607079 2.553887 1.471630 0.000000 26 C 6.029056 4.733762 3.021360 2.509165 1.401777 27 C 7.226908 5.990810 4.406409 3.778544 2.422305 28 C 7.420466 6.334861 5.219913 4.267633 2.796225 29 C 6.474354 5.549948 4.971429 3.758440 2.422630 30 C 5.108219 4.165322 3.795483 2.479390 1.402376 31 C 8.800221 7.748953 6.624635 5.697591 4.226204 32 H 6.612064 7.821797 9.865731 10.025127 11.369222 33 H 4.659061 5.284435 6.623811 7.226909 8.671794 34 H 3.876759 4.599108 6.246669 6.584382 7.953808 35 H 6.016009 7.073231 9.160637 8.896436 9.928064 36 H 1.085070 2.090016 4.463335 3.872151 4.928371 37 H 4.843028 3.491353 1.081531 2.237451 2.942774 38 H 6.213752 4.850421 2.716377 2.747995 2.167406 39 H 8.162758 6.880387 5.060792 4.654960 3.405965 40 H 6.954299 6.190967 5.916836 4.626488 3.406743 41 H 4.476315 3.774753 4.069031 2.668836 2.149251 42 H 2.699582 3.897488 6.106950 5.914987 7.108521 43 H 2.770211 3.488547 5.219575 5.391057 6.704564 26 27 28 29 30 26 C 0.000000 27 C 1.386059 0.000000 28 C 2.411142 1.401706 0.000000 29 C 2.791952 2.429154 1.402245 0.000000 30 C 2.417672 2.791251 2.410622 1.385324 0.000000 31 C 3.717672 2.451163 1.429980 2.453136 3.718144 32 H 12.506586 13.756784 13.976607 12.974864 11.645939 33 H 9.523769 10.875035 11.434051 10.742530 9.373627 34 H 8.959954 10.240953 10.620412 9.793992 8.448551 35 H 11.173771 12.197827 12.110915 10.976676 9.833399 36 H 6.257018 7.328222 7.315955 6.221863 4.922990 37 H 2.889082 4.222970 5.271844 5.309149 4.319077 38 H 1.084639 2.129567 3.386369 3.876464 3.408607 39 H 2.148019 1.084435 2.158423 3.411169 3.875673 40 H 3.876529 3.411091 2.158819 1.084591 2.148007 41 H 3.396646 3.875329 3.396993 2.146451 1.084142 42 H 8.312872 9.462513 9.571991 8.551602 7.265143 43 H 7.714786 8.964560 9.322496 8.511462 7.186623 31 32 33 34 35 31 C 0.000000 32 H 15.336316 0.000000 33 H 12.852522 4.164724 0.000000 34 H 12.007009 5.227975 3.859045 0.000000 35 H 13.316627 6.175844 7.359138 4.266135 0.000000 36 H 8.632956 6.801004 5.439492 4.512276 5.830695 37 H 6.603972 10.704590 7.233414 6.994557 10.085975 38 H 4.578830 12.506911 9.253285 8.874332 11.453459 39 H 2.672994 14.641578 11.592014 11.053708 13.164240 40 H 2.675687 13.317166 11.371738 10.310889 11.096414 41 H 4.596650 10.898619 8.945903 7.898200 8.974348 42 H 10.894760 4.586016 3.833287 4.531005 6.147096 43 H 10.696690 5.132052 2.763789 4.513735 7.250741 36 37 38 39 40 36 H 0.000000 37 H 5.541785 0.000000 38 H 6.614004 2.217523 0.000000 39 H 8.329989 4.665464 2.451830 0.000000 40 H 6.544010 6.334309 4.961005 4.305877 0.000000 41 H 4.112148 4.802415 4.302584 4.959761 2.479378 42 H 2.678939 7.081664 8.486282 10.395720 8.888320 43 H 3.316437 6.049711 7.677408 9.786826 9.042428 41 42 43 41 H 0.000000 42 H 6.525221 0.000000 43 H 6.673764 1.782281 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149780 0.0583448 0.0552109 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4233085122 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-76523.chk" B after Tr= -0.000011 0.000006 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 572. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 2447 2053. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 572. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 1718 223. Error on total polarization charges = 0.00859 SCF Done: E(RAPF) = -1753.54146661 A.U. after 4 cycles NFock= 4 Conv=0.84D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000406 0.000000021 0.000000090 2 9 -0.000001170 -0.000000423 0.000000552 3 9 -0.000000697 0.000000049 -0.000000219 4 8 -0.000000233 0.000000011 -0.000000069 5 1 -0.000000228 -0.000000102 0.000000137 6 7 -0.000000990 0.000000167 -0.000000626 7 7 -0.000001016 0.000000148 -0.000000605 8 7 -0.000000710 0.000000179 -0.000000549 9 7 0.000000385 -0.000000005 0.000000065 10 7 0.000001812 0.000000017 0.000000423 11 6 -0.000001173 0.000000152 -0.000000656 12 6 -0.000000702 0.000000184 -0.000000543 13 6 -0.000000449 0.000000168 -0.000000495 14 6 -0.000000353 0.000000040 -0.000000158 15 6 -0.000000651 -0.000000157 0.000000035 16 6 -0.000000783 -0.000000199 0.000000214 17 6 -0.000001057 -0.000000315 0.000000365 18 6 -0.000001229 -0.000000374 0.000000306 19 6 -0.000001110 -0.000000075 0.000000101 20 6 -0.000000830 -0.000000159 -0.000000024 21 6 -0.000000128 0.000000019 -0.000000083 22 6 0.000000194 0.000000035 0.000000025 23 6 0.000000755 0.000000035 0.000000130 24 6 0.000000697 0.000000043 0.000000105 25 6 0.000000937 0.000000023 0.000000204 26 6 0.000001264 0.000000043 0.000000248 27 6 0.000001490 -0.000000021 0.000000318 28 6 0.000001397 0.000000006 0.000000295 29 6 0.000001075 0.000000051 0.000000215 30 6 0.000000849 -0.000000002 0.000000182 31 6 0.000001586 0.000000070 0.000000510 32 1 -0.000001431 0.000000150 -0.000000709 33 1 -0.000000480 0.000000173 -0.000000502 34 1 -0.000000679 -0.000000207 0.000000253 35 1 -0.000001398 -0.000000407 0.000000471 36 1 -0.000000207 0.000000031 -0.000000129 37 1 0.000000978 0.000000043 0.000000199 38 1 0.000001334 0.000000055 0.000000276 39 1 0.000001727 0.000000047 0.000000394 40 1 0.000000989 0.000000018 0.000000271 41 1 0.000000593 0.000000006 0.000000158 42 1 -0.000000528 0.000000205 -0.000000574 43 1 -0.000000236 0.000000258 -0.000000599 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001812 RMS 0.000000603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000102 RMS 0.000000016 Search for a local minimum. Step number 72 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 72 DE= 1.05D-11 DEPred=-1.43D-12 R=-7.31D+00 Trust test=-7.31D+00 RLast= 2.54D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00054 0.00319 0.00478 0.00586 0.00853 Eigenvalues --- 0.01191 0.01509 0.01534 0.01699 0.01787 Eigenvalues --- 0.01820 0.01877 0.01911 0.02026 0.02064 Eigenvalues --- 0.02066 0.02095 0.02127 0.02132 0.02169 Eigenvalues --- 0.02171 0.02178 0.02201 0.02209 0.02240 Eigenvalues --- 0.02305 0.02377 0.02417 0.02472 0.02515 Eigenvalues --- 0.02535 0.03930 0.04708 0.04799 0.05490 Eigenvalues --- 0.05862 0.06248 0.06559 0.07235 0.07375 Eigenvalues --- 0.07721 0.08354 0.09424 0.12190 0.12700 Eigenvalues --- 0.15149 0.15727 0.15854 0.15909 0.15958 Eigenvalues --- 0.15992 0.16005 0.16006 0.16035 0.16093 Eigenvalues --- 0.16245 0.16607 0.18814 0.20729 0.22037 Eigenvalues --- 0.22669 0.22964 0.23132 0.23556 0.23752 Eigenvalues --- 0.23900 0.24294 0.24468 0.24775 0.24948 Eigenvalues --- 0.25051 0.25196 0.25460 0.25814 0.26146 Eigenvalues --- 0.27328 0.28587 0.31816 0.33288 0.34270 Eigenvalues --- 0.34399 0.34724 0.34965 0.35212 0.35324 Eigenvalues --- 0.35356 0.35380 0.35446 0.35559 0.35756 Eigenvalues --- 0.35838 0.35951 0.36405 0.36752 0.39768 Eigenvalues --- 0.40321 0.40704 0.41325 0.41767 0.42404 Eigenvalues --- 0.42973 0.43656 0.44567 0.45507 0.45625 Eigenvalues --- 0.46309 0.46489 0.46728 0.46915 0.48798 Eigenvalues --- 0.49206 0.50380 0.51458 0.51769 0.52169 Eigenvalues --- 0.53346 0.54247 0.54420 0.55741 0.56836 Eigenvalues --- 0.59849 0.66232 1.26406 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-3.37206001D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.40504757D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004160 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35171 -0.00000 0.00000 -0.00000 -0.00000 3.35171 R2 3.19143 -0.00000 0.00000 0.00000 0.00000 3.19143 R3 2.54395 0.00000 0.00000 0.00000 0.00000 2.54395 R4 2.58843 0.00000 0.00000 0.00000 0.00000 2.58843 R5 1.82715 0.00000 0.00000 0.00000 0.00000 1.82716 R6 2.66266 -0.00000 0.00000 -0.00000 -0.00000 2.66266 R7 2.56906 -0.00000 0.00000 -0.00000 -0.00000 2.56906 R8 2.49480 0.00000 0.00000 0.00000 0.00000 2.49480 R9 2.55550 -0.00000 0.00000 -0.00000 -0.00000 2.55550 R10 2.49586 0.00000 0.00000 0.00000 0.00000 2.49586 R11 2.54658 -0.00000 0.00000 0.00000 0.00000 2.54658 R12 2.72388 -0.00000 0.00000 -0.00000 -0.00000 2.72388 R13 2.53409 -0.00000 0.00000 -0.00000 -0.00000 2.53409 R14 2.53330 -0.00000 0.00000 -0.00000 -0.00000 2.53330 R15 2.19714 -0.00000 0.00000 -0.00000 -0.00000 2.19714 R16 2.04410 0.00000 0.00000 -0.00000 -0.00000 2.04410 R17 2.04139 0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92773 0.00000 0.00000 -0.00000 -0.00000 2.92773 R19 2.05594 -0.00000 0.00000 -0.00000 -0.00000 2.05594 R20 2.06522 -0.00000 0.00000 -0.00000 -0.00000 2.06522 R21 2.96134 -0.00000 0.00000 0.00000 0.00000 2.96134 R22 2.79193 -0.00000 0.00000 0.00000 0.00000 2.79193 R23 2.64311 -0.00000 0.00000 0.00000 0.00000 2.64311 R24 2.63810 0.00000 0.00000 -0.00000 -0.00000 2.63810 R25 2.62214 -0.00000 0.00000 -0.00000 -0.00000 2.62214 R26 2.04746 -0.00000 0.00000 0.00000 0.00000 2.04746 R27 2.64087 0.00000 0.00000 0.00000 0.00000 2.64087 R28 2.60852 0.00000 0.00000 0.00000 0.00000 2.60852 R29 2.05886 -0.00000 0.00000 -0.00000 -0.00000 2.05886 R30 2.58381 0.00000 0.00000 0.00000 0.00000 2.58381 R31 2.61470 -0.00000 0.00000 0.00000 0.00000 2.61470 R32 2.05049 -0.00000 0.00000 -0.00000 -0.00000 2.05049 R33 2.64925 -0.00000 0.00000 0.00000 0.00000 2.64925 R34 2.04380 -0.00000 0.00000 -0.00000 -0.00000 2.04380 R35 2.78098 -0.00000 0.00000 0.00000 0.00000 2.78098 R36 2.64897 -0.00000 0.00000 0.00000 0.00000 2.64897 R37 2.65011 -0.00000 0.00000 0.00000 0.00000 2.65011 R38 2.61927 0.00000 0.00000 -0.00000 -0.00000 2.61927 R39 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R40 2.64884 0.00000 0.00000 0.00000 0.00000 2.64884 R41 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R42 2.64986 0.00000 0.00000 0.00000 0.00000 2.64986 R43 2.70227 0.00000 0.00000 0.00000 0.00000 2.70227 R44 2.61788 0.00000 0.00000 -0.00000 -0.00000 2.61788 R45 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R46 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 A1 1.55408 -0.00000 0.00000 0.00000 0.00000 1.55408 A2 1.90395 0.00000 0.00000 0.00000 0.00000 1.90395 A3 1.78736 -0.00000 0.00000 -0.00000 -0.00000 1.78736 A4 1.78522 0.00000 0.00000 -0.00000 -0.00000 1.78522 A5 1.91534 -0.00000 0.00000 0.00000 0.00000 1.91534 A6 2.11169 -0.00000 0.00000 -0.00000 -0.00000 2.11169 A7 2.25562 0.00000 0.00000 0.00000 0.00000 2.25562 A8 1.95879 -0.00000 0.00000 0.00000 0.00000 1.95879 A9 2.01111 -0.00000 0.00000 0.00000 0.00000 2.01111 A10 2.15108 0.00000 0.00000 0.00000 0.00000 2.15109 A11 2.12097 0.00000 0.00000 -0.00000 -0.00000 2.12097 A12 1.92573 0.00000 0.00000 -0.00000 -0.00000 1.92573 A13 2.21571 -0.00000 0.00000 -0.00000 -0.00000 2.21571 A14 2.14175 -0.00000 0.00000 0.00000 0.00000 2.14175 A15 1.96064 0.00000 0.00000 -0.00000 -0.00000 1.96064 A16 1.87779 -0.00000 0.00000 -0.00000 -0.00000 1.87779 A17 1.90825 0.00000 0.00000 0.00000 0.00000 1.90825 A18 1.92050 -0.00000 0.00000 -0.00000 -0.00000 1.92050 A19 1.88329 0.00000 0.00000 0.00000 0.00000 1.88329 A20 1.91325 -0.00000 0.00000 0.00000 0.00000 1.91325 A21 1.83657 0.00000 0.00000 0.00000 0.00000 1.83657 A22 1.95189 -0.00000 0.00000 0.00000 0.00000 1.95189 A23 1.95713 0.00000 0.00000 0.00000 0.00000 1.95713 A24 1.93242 0.00000 0.00000 -0.00000 -0.00000 1.93242 A25 1.93987 -0.00000 0.00000 0.00000 0.00000 1.93987 A26 1.84811 -0.00000 0.00000 -0.00000 -0.00000 1.84811 A27 2.09260 -0.00000 0.00000 -0.00000 -0.00000 2.09260 A28 2.12556 0.00000 0.00000 0.00000 0.00000 2.12556 A29 2.06365 -0.00000 0.00000 0.00000 0.00000 2.06365 A30 2.07796 0.00000 0.00000 -0.00000 -0.00000 2.07796 A31 2.13509 -0.00000 0.00000 0.00000 0.00000 2.13509 A32 2.06842 -0.00000 0.00000 -0.00000 -0.00000 2.06842 A33 2.06561 -0.00000 0.00000 -0.00000 -0.00000 2.06561 A34 2.09008 -0.00000 0.00000 -0.00000 -0.00000 2.09008 A35 2.12604 0.00000 0.00000 0.00000 0.00000 2.12604 A36 2.06471 0.00000 0.00000 0.00000 0.00000 2.06471 A37 2.06921 -0.00000 0.00000 0.00000 0.00000 2.06921 A38 2.14753 -0.00000 0.00000 -0.00000 -0.00000 2.14753 A39 2.09941 -0.00000 0.00000 -0.00000 -0.00000 2.09941 A40 2.05638 -0.00000 0.00000 0.00000 0.00000 2.05638 A41 2.09590 -0.00000 0.00000 -0.00000 -0.00000 2.09590 A42 2.13015 0.00000 0.00000 0.00000 0.00000 2.13015 A43 2.23128 0.00000 0.00000 0.00000 0.00000 2.23128 A44 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 A45 2.00983 -0.00000 0.00000 -0.00000 -0.00000 2.00983 A46 1.96597 0.00000 0.00000 -0.00000 -0.00000 1.96597 A47 2.19053 0.00000 0.00000 0.00000 0.00000 2.19053 A48 2.12545 -0.00000 0.00000 -0.00000 -0.00000 2.12545 A49 1.94827 0.00000 0.00000 0.00000 0.00000 1.94827 A50 2.09913 -0.00000 0.00000 -0.00000 -0.00000 2.09913 A51 2.23575 -0.00000 0.00000 0.00000 0.00000 2.23575 A52 1.99761 0.00000 0.00000 -0.00000 -0.00000 1.99761 A53 2.09658 0.00000 0.00000 -0.00000 -0.00000 2.09658 A54 2.18894 -0.00000 0.00000 0.00000 0.00000 2.18894 A55 2.12328 -0.00000 0.00000 0.00000 0.00000 2.12328 A56 2.08081 -0.00000 0.00000 -0.00000 -0.00000 2.08081 A57 2.07910 0.00000 0.00000 -0.00000 -0.00000 2.07910 A58 2.10587 0.00000 0.00000 0.00000 0.00000 2.10587 A59 2.10805 -0.00000 0.00000 0.00000 0.00000 2.10805 A60 2.06926 -0.00000 0.00000 -0.00000 -0.00000 2.06926 A61 2.08989 -0.00000 0.00000 0.00000 0.00000 2.08989 A62 2.09968 0.00000 0.00000 -0.00000 -0.00000 2.09968 A63 2.09362 -0.00000 0.00000 -0.00000 -0.00000 2.09362 A64 2.09562 -0.00000 0.00000 -0.00000 -0.00000 2.09562 A65 2.09272 0.00000 0.00000 0.00000 0.00000 2.09272 A66 2.09484 0.00000 0.00000 0.00000 0.00000 2.09485 A67 2.08939 -0.00000 0.00000 0.00000 0.00000 2.08939 A68 2.09326 -0.00000 0.00000 -0.00000 -0.00000 2.09326 A69 2.10054 0.00000 0.00000 0.00000 0.00000 2.10054 A70 2.10651 0.00000 0.00000 0.00000 0.00000 2.10651 A71 2.07810 0.00000 0.00000 -0.00000 -0.00000 2.07810 A72 2.09858 -0.00000 0.00000 -0.00000 -0.00000 2.09858 A73 3.14117 0.00000 0.00000 -0.00000 -0.00000 3.14116 A74 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14140 D1 -0.00601 0.00000 0.00000 0.00000 0.00000 -0.00601 D2 3.08279 0.00000 0.00000 0.00000 0.00000 3.08279 D3 0.00033 -0.00000 0.00000 0.00000 0.00000 0.00033 D4 3.13427 -0.00000 0.00000 0.00001 0.00001 3.13428 D5 -2.88654 -0.00000 0.00000 0.00000 0.00000 -2.88653 D6 -0.78743 0.00000 0.00000 0.00000 0.00000 -0.78742 D7 1.28560 -0.00000 0.00000 0.00000 0.00000 1.28560 D8 0.00247 0.00000 0.00000 0.00000 0.00000 0.00247 D9 3.13680 0.00000 0.00000 0.00000 0.00000 3.13680 D10 -0.00473 0.00000 0.00000 -0.00000 -0.00000 -0.00473 D11 3.13787 0.00000 0.00000 0.00000 0.00000 3.13787 D12 -0.00371 0.00000 0.00000 0.00000 0.00000 -0.00371 D13 -3.11325 0.00000 0.00000 0.00000 0.00000 -3.11325 D14 0.00075 -0.00000 0.00000 -0.00000 -0.00000 0.00075 D15 -3.13372 -0.00000 0.00000 -0.00000 -0.00000 -3.13372 D16 0.00561 -0.00000 0.00000 -0.00000 -0.00000 0.00561 D17 -3.13694 -0.00000 0.00000 -0.00000 -0.00000 -3.13694 D18 3.11173 -0.00000 0.00000 -0.00000 -0.00000 3.11173 D19 -0.03082 -0.00000 0.00000 -0.00000 -0.00000 -0.03082 D20 1.78401 -0.00000 0.00000 0.00000 0.00000 1.78401 D21 -0.33228 -0.00000 0.00000 0.00000 0.00000 -0.33228 D22 -2.40893 0.00000 0.00000 0.00000 0.00000 -2.40893 D23 -1.31864 -0.00000 0.00000 0.00000 0.00000 -1.31864 D24 2.84826 -0.00000 0.00000 0.00000 0.00000 2.84826 D25 0.77161 0.00000 0.00000 0.00000 0.00000 0.77161 D26 0.01023 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -3.11008 D64 0.09293 0.00000 0.00000 -0.00000 -0.00000 0.09293 D65 0.09039 0.00000 0.00000 -0.00000 -0.00000 0.09039 D66 -2.98977 0.00000 0.00000 -0.00000 -0.00000 -2.98977 D67 -0.03950 0.00000 0.00000 -0.00000 -0.00000 -0.03950 D68 3.03772 0.00000 0.00000 -0.00000 -0.00000 3.03772 D69 3.05696 0.00000 0.00000 0.00000 0.00000 3.05696 D70 -0.04207 -0.00000 0.00000 0.00000 0.00000 -0.04207 D71 0.07943 -0.00000 0.00000 0.00000 0.00000 0.07944 D72 -3.11948 -0.00000 0.00000 0.00000 0.00000 -3.11947 D73 -3.07084 -0.00000 0.00000 0.00000 0.00000 -3.07084 D74 0.01343 -0.00000 0.00000 0.00000 0.00000 0.01344 D75 0.00548 0.00000 0.00000 -0.00000 -0.00000 0.00547 D76 3.13649 0.00000 0.00000 0.00000 0.00000 3.13649 D77 -3.12772 -0.00000 0.00000 -0.00001 -0.00001 -3.12773 D78 0.00329 -0.00000 0.00000 -0.00000 -0.00000 0.00329 D79 -3.07991 -0.00000 0.00000 -0.00006 -0.00006 -3.07997 D80 0.06169 -0.00000 0.00000 -0.00006 -0.00006 0.06163 D81 0.07282 -0.00000 0.00000 -0.00007 -0.00007 0.07275 D82 -3.06876 -0.00000 0.00000 -0.00007 -0.00007 -3.06883 D83 -3.13895 0.00000 0.00000 -0.00000 -0.00000 -3.13895 D84 0.00805 -0.00000 0.00000 -0.00001 -0.00001 0.00804 D85 0.00263 0.00000 0.00000 -0.00000 -0.00000 0.00263 D86 -3.13355 -0.00000 0.00000 -0.00001 -0.00001 -3.13356 D87 3.13923 0.00000 0.00000 0.00000 0.00000 3.13923 D88 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D89 -0.00236 0.00000 0.00000 0.00000 0.00000 -0.00235 D90 3.14038 -0.00000 0.00000 0.00000 0.00000 3.14038 D91 -0.00097 -0.00000 0.00000 0.00000 0.00000 -0.00097 D92 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D93 3.13533 0.00000 0.00000 0.00001 0.00001 3.13534 D94 -0.00445 0.00000 0.00000 0.00000 0.00000 -0.00444 D95 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D96 3.14129 0.00000 0.00000 -0.00000 -0.00000 3.14129 D97 3.13878 0.00000 0.00000 0.00000 0.00000 3.13879 D98 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D99 0.00127 0.00000 0.00000 -0.00000 -0.00000 0.00127 D100 -3.14101 0.00000 0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D102 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D103 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D104 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14086 D105 -3.14048 -0.00000 0.00000 -0.00000 -0.00000 -3.14048 D106 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000256 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-5.176991D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189150 5.348774 7.722806 2 9 0 -0.345440 7.423340 1.452423 3 9 0 2.948253 10.165692 4.809970 4 8 0 2.718559 5.927425 5.037923 5 1 0 1.770827 5.741456 4.992162 6 7 0 5.181582 6.079649 1.631554 7 7 0 4.919061 8.144150 2.521554 8 7 0 4.750294 7.192620 3.467519 9 7 0 1.878821 7.720680 8.749005 10 7 0 -0.095710 9.158470 15.950895 11 6 0 5.175225 7.425997 1.443120 12 6 0 4.906192 5.971981 2.918209 13 6 0 4.411845 7.545803 4.823392 14 6 0 2.910791 7.319998 5.133462 15 6 0 2.010850 8.103643 4.117720 16 6 0 1.194630 7.402352 3.224266 17 6 0 0.434496 8.112668 2.306110 18 6 0 0.408984 9.509878 2.294831 19 6 0 1.248530 10.186688 3.156519 20 6 0 2.045466 9.496283 4.026995 21 6 0 2.558676 7.840119 6.470725 22 6 0 2.200632 7.117793 7.595231 23 6 0 1.755499 5.497122 9.348261 24 6 0 1.636432 6.840595 9.730745 25 6 0 1.267197 7.315451 11.073829 26 6 0 1.078023 6.427457 12.141846 27 6 0 0.727358 6.897143 13.397867 28 6 0 0.560991 8.273581 13.604074 29 6 0 0.750073 9.170875 12.543224 30 6 0 1.100127 8.690667 11.291830 31 6 0 0.198888 8.761907 14.898393 32 1 0 5.370834 7.891902 0.486708 33 1 0 4.811346 5.059011 3.487812 34 1 0 1.176826 6.319813 3.183109 35 1 0 -0.311594 10.012443 1.650465 36 1 0 2.570868 8.917493 6.599152 37 1 0 1.598846 4.614574 9.953469 38 1 0 1.207493 5.359277 12.005211 39 1 0 0.583214 6.205093 14.220236 40 1 0 0.621297 10.235517 12.705371 41 1 0 1.247776 9.376704 10.465443 42 1 0 4.667942 8.593816 4.963849 43 1 0 4.993848 6.930097 5.513712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.074297 0.000000 3 F 5.680102 5.444449 0.000000 4 O 2.797090 4.947895 4.250603 0.000000 5 H 2.790271 4.453884 4.581854 0.966889 0.000000 6 N 6.825847 5.690833 5.637892 4.206306 4.800137 7 N 6.505349 5.420109 3.634221 4.011009 4.667785 8 N 5.297801 5.484556 3.726752 2.862662 3.647963 9 N 2.602946 7.633862 4.757916 4.206310 4.247688 10 N 9.350712 14.604066 11.593120 11.724023 11.629865 11 C 7.257132 5.520674 4.878628 4.604730 5.198395 12 C 5.554716 5.642217 4.999950 3.046460 3.766290 13 C 4.263088 5.831826 3.001016 2.352103 3.202987 14 C 3.333346 4.915666 2.864267 1.409021 1.952250 15 C 4.540677 3.621978 2.368540 2.466485 2.530255 16 C 5.044118 2.347698 3.636715 2.790541 2.493198 17 C 6.329180 1.346201 4.099170 4.177922 3.824043 18 C 7.067298 2.373278 3.633718 5.068793 4.830240 19 C 6.718717 3.616736 2.371370 4.882826 4.837610 20 C 5.557112 4.079454 1.369738 3.769850 3.886605 21 C 2.812660 5.812999 2.884124 2.395178 2.685375 22 C 1.773651 6.656570 4.195987 2.867934 2.975735 23 C 1.688834 8.394553 6.619237 4.437528 4.362972 24 C 2.561805 8.532176 6.082037 4.901781 4.866244 25 C 3.993390 9.756213 7.084191 6.361228 6.302204 26 C 4.682528 10.829672 8.439702 7.308017 7.215854 27 C 6.061402 12.005058 9.453453 8.648346 8.548702 28 C 6.767178 12.215038 9.306738 9.139939 9.057614 29 C 6.317897 11.280953 8.100918 8.409782 8.355919 30 C 5.009207 10.025453 6.899694 7.026107 6.988097 31 C 8.191438 13.523393 10.550161 10.564652 10.475090 32 H 8.303718 5.816180 5.452487 5.622037 6.154965 33 H 4.989495 6.027048 5.594408 2.745314 3.460283 34 H 4.751480 2.555454 4.536013 2.443612 1.989976 35 H 8.054618 2.596886 4.542308 6.110979 5.809023 36 H 3.760860 6.101325 2.213955 3.376352 3.648245 37 H 2.421438 9.161725 7.687093 5.209600 5.090580 38 H 4.393489 10.864313 8.826289 7.151868 7.046010 39 H 6.747511 12.859377 10.480117 9.431419 9.315724 40 H 7.152927 11.639233 8.231462 9.041455 9.000643 41 H 4.963110 9.358872 5.958062 6.596870 6.591313 42 H 4.928139 6.231704 2.334909 3.303819 4.065715 43 H 3.904742 6.726467 3.892144 2.531534 3.474586 6 7 8 9 10 6 N 0.000000 7 N 2.263444 0.000000 8 N 2.189859 1.352310 0.000000 9 N 8.016191 6.942876 6.034757 0.000000 10 N 15.568317 14.370942 13.534511 7.604817 0.000000 11 C 1.359486 1.320751 2.081640 8.020541 15.532539 12 C 1.320194 2.208125 1.347593 6.798611 14.318647 13 C 3.595822 2.431820 1.441415 4.675171 12.113632 14 C 4.354115 3.396239 2.485027 3.781224 11.376990 15 C 4.509004 3.317692 2.959270 4.648966 12.065417 16 C 4.492445 3.862053 3.570141 5.576037 12.911856 17 C 5.207976 4.489847 4.563055 6.614425 13.695072 18 C 5.914736 4.717776 5.058840 6.856968 13.669905 19 C 5.887460 4.248287 4.617739 6.144457 12.905823 20 C 5.219842 3.514565 3.596661 5.047564 12.119329 21 C 5.778968 4.610836 3.773816 2.380551 9.932645 22 C 6.747536 5.846833 4.852255 1.340981 8.902510 23 C 8.463152 7.976140 6.813709 2.306193 7.773495 24 C 8.873783 8.027910 7.003431 1.340566 6.860257 25 C 10.295930 9.336180 8.366779 2.437848 5.388878 26 C 11.288330 10.500030 9.450661 3.718209 4.831660 27 C 12.607717 11.722610 10.718355 4.859630 3.508417 28 C 13.019387 11.909315 11.021273 5.061035 2.592654 29 C 12.176144 10.902683 10.113539 4.215832 3.511086 30 C 10.807249 9.581267 8.762859 2.830760 4.832779 31 C 14.423271 13.260761 12.403339 6.459203 1.162675 32 H 2.151918 2.099601 3.123988 8.971567 16.450787 33 H 2.150458 3.234708 2.134578 6.585160 14.007613 34 H 4.301520 4.215469 3.689492 5.782250 13.141297 35 H 6.755902 5.622194 6.072545 7.774276 14.327533 36 H 6.288578 4.768530 4.187148 2.556004 9.727477 37 H 9.178056 8.872153 7.658034 3.343205 7.712823 38 H 11.132164 10.557983 9.423628 4.077963 5.630331 39 H 13.402822 12.626110 11.574138 5.823227 3.489779 40 H 12.676626 11.249654 10.566254 4.853721 3.493932 41 H 10.216799 8.837584 8.124579 2.467143 5.651794 42 H 4.205836 2.496010 2.051618 4.782151 11.988594 43 H 3.978650 3.229942 2.077292 4.560212 11.823876 11 12 13 14 15 11 C 0.000000 12 C 2.088643 0.000000 13 C 3.467469 2.520123 0.000000 14 C 4.330996 3.272021 1.549288 0.000000 15 C 4.198329 3.790227 2.563969 1.567075 0.000000 16 C 4.360984 3.989402 3.595588 2.568467 1.398672 17 C 4.867317 4.995325 4.741028 3.841130 2.401438 18 C 5.271151 5.755884 5.125828 4.371778 2.804710 19 C 5.096674 5.585610 4.445143 3.858669 2.417461 20 C 4.556083 4.672672 3.168338 2.590226 1.396021 21 C 5.682838 4.649854 2.496911 1.477425 2.430265 22 C 6.840443 5.523357 3.571518 2.570120 3.619530 23 C 8.826457 7.176206 5.632735 4.735199 5.849591 24 C 9.030531 7.606344 5.681756 4.794667 5.765547 25 C 10.394011 9.031132 7.000702 6.163553 7.040008 26 C 11.499865 9.996891 8.119411 7.298843 8.250234 27 C 12.766331 11.319975 9.355096 8.558422 9.445852 28 C 13.034506 11.762901 9.615566 8.842067 9.598014 29 C 12.076377 10.961166 8.697427 7.937192 8.585899 30 C 10.733262 9.591398 7.356553 6.563744 7.255471 31 C 14.408086 13.170695 10.987882 10.236571 10.951685 32 H 1.081690 3.132760 4.454916 5.288781 4.951624 33 H 3.148936 1.080258 2.850879 3.381174 4.184417 34 H 4.498711 3.754907 3.828697 2.794795 2.179711 35 H 6.069422 6.719956 6.201827 5.455667 3.889038 36 H 5.965895 5.261095 2.902422 2.194490 2.670857 37 H 9.649903 7.891514 6.543910 5.680932 6.811705 38 H 11.470484 9.830025 8.162554 7.346195 8.389841 39 H 13.632016 12.102822 10.235066 9.446168 10.378027 40 H 12.468759 11.503330 9.150322 8.430649 8.956756 41 H 10.031571 9.051900 6.722816 5.951947 6.518937 42 H 3.743885 3.333981 1.087955 2.176915 2.831315 43 H 4.104697 2.768087 1.092869 2.153076 3.496324 16 17 18 19 20 16 C 0.000000 17 C 1.387574 0.000000 18 C 2.433671 1.397488 0.000000 19 C 2.785682 2.384828 1.380369 0.000000 20 C 2.398508 2.733324 2.382992 1.367295 0.000000 21 C 3.548487 4.682995 4.984713 4.266946 2.996344 22 C 4.494257 5.664257 6.084925 5.479669 4.291106 23 C 6.437996 7.627452 8.225946 7.783747 6.662825 24 C 6.545612 7.628108 7.995281 7.386965 6.304978 25 C 7.850380 8.843181 9.089711 8.421885 7.417520 26 C 8.971469 9.999788 10.339857 9.741509 8.729515 27 C 10.196850 11.162005 11.410748 10.769305 9.813571 28 C 10.435562 11.299818 11.377632 10.643500 9.768270 29 C 9.495698 10.296499 10.259669 9.454658 8.620329 30 C 8.170329 9.028860 9.060617 8.273052 7.370245 31 C 11.795131 12.611209 12.627484 11.874483 11.051535 32 H 5.017426 5.265585 5.523325 5.421008 5.115247 33 H 4.317562 5.466082 6.372928 6.252718 5.256443 34 H 1.083467 2.129439 3.399285 3.867631 3.399505 35 H 3.399726 2.143750 1.089501 2.175443 3.386747 36 H 3.947092 4.862308 4.853024 3.900148 2.688315 37 H 7.295017 8.489669 9.167034 8.796005 7.691141 38 H 9.015504 10.111936 10.590401 10.079927 9.026015 39 H 11.077843 12.066787 12.376075 11.777163 10.810747 40 H 9.911956 10.615367 10.437958 9.569554 8.825470 41 H 7.505700 8.296621 8.214633 7.353668 6.488776 42 H 4.063205 5.021667 5.108968 4.182829 2.927375 43 H 4.460790 5.698673 6.167451 5.494465 4.181937 21 22 23 24 25 21 C 0.000000 22 C 1.383641 0.000000 23 C 3.796701 2.428545 0.000000 24 C 3.532324 2.226114 1.401924 0.000000 25 C 4.809549 3.607079 2.553888 1.471631 0.000000 26 C 6.029059 4.733764 3.021360 2.509165 1.401777 27 C 7.226910 5.990811 4.406410 3.778544 2.422305 28 C 7.420465 6.334861 5.219915 4.267634 2.796226 29 C 6.474349 5.549946 4.971432 3.758440 2.422630 30 C 5.108214 4.165320 3.795485 2.479390 1.402376 31 C 8.800220 7.748952 6.624637 5.697592 4.226205 32 H 6.612063 7.821798 9.865735 10.025130 11.369225 33 H 4.659062 5.284439 6.623821 7.226917 8.671803 34 H 3.876758 4.599104 6.246661 6.584374 7.953799 35 H 6.016008 7.073226 9.160626 8.896424 9.928049 36 H 1.085070 2.090016 4.463335 3.872150 4.928370 37 H 4.843028 3.491352 1.081531 2.237452 2.942776 38 H 6.213759 4.850426 2.716376 2.747997 2.167407 39 H 8.162761 6.880389 5.060792 4.654960 3.405965 40 H 6.954292 6.190964 5.916839 4.626488 3.406744 41 H 4.476306 3.774749 4.069034 2.668836 2.149251 42 H 2.699581 3.897490 6.106955 5.914992 7.108526 43 H 2.770213 3.488553 5.219587 5.391068 6.704575 26 27 28 29 30 26 C 0.000000 27 C 1.386059 0.000000 28 C 2.411142 1.401706 0.000000 29 C 2.791952 2.429154 1.402245 0.000000 30 C 2.417672 2.791250 2.410622 1.385324 0.000000 31 C 3.717672 2.451163 1.429980 2.453137 3.718145 32 H 12.506601 13.756797 13.976608 12.974852 11.645928 33 H 9.523794 10.875058 11.434060 10.742525 9.373621 34 H 8.959928 10.240928 10.620403 9.793999 8.448561 35 H 11.173730 12.197786 12.110897 10.976683 9.833411 36 H 6.257021 7.328224 7.315952 6.221855 4.922982 37 H 2.889082 4.222972 5.271849 5.309155 4.319082 38 H 1.084639 2.129567 3.386369 3.876464 3.408607 39 H 2.148019 1.084435 2.158423 3.411169 3.875672 40 H 3.876529 3.411091 2.158819 1.084591 2.148007 41 H 3.396646 3.875329 3.396993 2.146450 1.084142 42 H 8.312898 9.462535 9.571994 8.551586 7.265124 43 H 7.714823 8.964593 9.322506 8.511448 7.186607 31 32 33 34 35 31 C 0.000000 32 H 15.336316 0.000000 33 H 12.852531 4.164723 0.000000 34 H 12.007000 5.227977 3.859041 0.000000 35 H 13.316607 6.175841 7.359134 4.266135 0.000000 36 H 8.632953 6.801002 5.439491 4.512276 5.830696 37 H 6.603978 10.704595 7.233423 6.994549 10.085963 38 H 4.578829 12.506938 9.253324 8.874291 11.453399 39 H 2.672994 14.641599 11.592046 11.053673 13.164184 40 H 2.675687 13.317145 11.371724 10.310907 11.096441 41 H 4.596650 10.898596 8.945884 7.898227 8.974388 42 H 10.894762 4.586015 3.833288 4.531006 6.147097 43 H 10.696700 5.132052 2.763791 4.513735 7.250742 36 37 38 39 40 36 H 0.000000 37 H 5.541785 0.000000 38 H 6.614013 2.217517 0.000000 39 H 8.329994 4.665464 2.451829 0.000000 40 H 6.543999 6.334316 4.961005 4.305877 0.000000 41 H 4.112134 4.802422 4.302584 4.959761 2.479378 42 H 2.678937 7.081669 8.486326 10.395753 8.888288 43 H 3.316437 6.049721 7.677468 9.786873 9.042398 41 42 43 41 H 0.000000 42 H 6.525180 0.000000 43 H 6.673723 1.782281 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149778 0.0583448 0.0552110 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4234863563 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-76523.chk" B after Tr= 0.000059 -0.000034 0.000019 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 373. Iteration 1 A*A^-1 deviation from orthogonality is 3.37D-15 for 1718 223. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3262. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 1718 223. Error on total polarization charges = 0.00859 SCF Done: E(RAPF) = -1753.54146661 A.U. after 5 cycles NFock= 5 Conv=0.57D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000400 0.000000014 0.000000071 2 9 -0.000001159 -0.000000422 0.000000535 3 9 -0.000000767 -0.000000038 -0.000000279 4 8 -0.000000240 -0.000000056 -0.000000102 5 1 -0.000000194 -0.000000070 0.000000155 6 7 -0.000000999 0.000000133 -0.000000606 7 7 -0.000001026 0.000000153 -0.000000689 8 7 -0.000000688 0.000000109 -0.000000550 9 7 0.000000414 0.000000016 0.000000001 10 7 0.000001800 0.000000036 0.000000471 11 6 -0.000001155 0.000000255 -0.000000645 12 6 -0.000000697 0.000000165 -0.000000545 13 6 -0.000000518 0.000000146 -0.000000434 14 6 -0.000000357 0.000000135 -0.000000141 15 6 -0.000000610 -0.000000111 0.000000112 16 6 -0.000000806 -0.000000161 0.000000170 17 6 -0.000001087 -0.000000340 0.000000331 18 6 -0.000001167 -0.000000284 0.000000355 19 6 -0.000001045 -0.000000295 0.000000191 20 6 -0.000000831 -0.000000002 -0.000000077 21 6 -0.000000127 -0.000000048 -0.000000184 22 6 0.000000201 0.000000104 0.000000052 23 6 0.000000750 0.000000059 0.000000119 24 6 0.000000646 -0.000000005 0.000000252 25 6 0.000000941 0.000000053 0.000000203 26 6 0.000001286 0.000000039 0.000000196 27 6 0.000001486 0.000000099 0.000000392 28 6 0.000001398 0.000000005 0.000000294 29 6 0.000001031 0.000000030 0.000000298 30 6 0.000000844 -0.000000063 0.000000175 31 6 0.000001620 0.000000014 0.000000372 32 1 -0.000001426 0.000000144 -0.000000718 33 1 -0.000000489 0.000000191 -0.000000481 34 1 -0.000000692 -0.000000219 0.000000279 35 1 -0.000001425 -0.000000426 0.000000465 36 1 -0.000000207 0.000000055 -0.000000133 37 1 0.000000981 0.000000007 0.000000215 38 1 0.000001359 0.000000047 0.000000274 39 1 0.000001747 0.000000052 0.000000389 40 1 0.000000972 -0.000000008 0.000000259 41 1 0.000000573 0.000000015 0.000000131 42 1 -0.000000501 0.000000217 -0.000000584 43 1 -0.000000234 0.000000258 -0.000000589 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001800 RMS 0.000000604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000108 RMS 0.000000027 Search for a local minimum. Step number 73 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 73 DE= -7.73D-12 DEPred=-5.18D-12 R= 1.49D+00 Trust test= 1.49D+00 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00061 0.00309 0.00478 0.00570 0.00841 Eigenvalues --- 0.01195 0.01509 0.01532 0.01697 0.01786 Eigenvalues --- 0.01820 0.01881 0.01907 0.02028 0.02064 Eigenvalues --- 0.02065 0.02079 0.02127 0.02132 0.02169 Eigenvalues --- 0.02171 0.02180 0.02201 0.02208 0.02264 Eigenvalues --- 0.02304 0.02375 0.02413 0.02472 0.02514 Eigenvalues --- 0.02537 0.03937 0.04705 0.04794 0.05487 Eigenvalues --- 0.05834 0.06283 0.06554 0.07162 0.07373 Eigenvalues --- 0.07720 0.08353 0.09409 0.12080 0.12665 Eigenvalues --- 0.15123 0.15726 0.15821 0.15909 0.15956 Eigenvalues --- 0.15991 0.16005 0.16006 0.16034 0.16090 Eigenvalues --- 0.16241 0.16607 0.18757 0.20760 0.22036 Eigenvalues --- 0.22666 0.22948 0.23110 0.23543 0.23748 Eigenvalues --- 0.23892 0.24276 0.24467 0.24749 0.24956 Eigenvalues --- 0.25051 0.25193 0.25455 0.25815 0.26131 Eigenvalues --- 0.27297 0.28587 0.31794 0.33294 0.34230 Eigenvalues --- 0.34393 0.34725 0.34966 0.35212 0.35324 Eigenvalues --- 0.35357 0.35384 0.35446 0.35559 0.35754 Eigenvalues --- 0.35836 0.35954 0.36394 0.36752 0.39763 Eigenvalues --- 0.40273 0.40927 0.41372 0.41821 0.42407 Eigenvalues --- 0.42908 0.43649 0.44564 0.45505 0.45588 Eigenvalues --- 0.46344 0.46480 0.46709 0.46897 0.48796 Eigenvalues --- 0.49231 0.50387 0.51498 0.51823 0.52180 Eigenvalues --- 0.53303 0.54217 0.54476 0.55734 0.56817 Eigenvalues --- 0.59830 0.66172 1.26426 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-1.31568750D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.32054 0.67946 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002808 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35171 0.00000 0.00000 0.00000 0.00000 3.35171 R2 3.19143 -0.00000 -0.00000 -0.00000 -0.00000 3.19143 R3 2.54395 0.00000 -0.00000 -0.00000 -0.00000 2.54395 R4 2.58843 -0.00000 -0.00000 0.00000 -0.00000 2.58843 R5 1.82716 -0.00000 -0.00000 -0.00000 -0.00000 1.82715 R6 2.66266 0.00000 0.00000 0.00000 0.00000 2.66266 R7 2.56906 0.00000 0.00000 0.00000 0.00000 2.56906 R8 2.49480 0.00000 -0.00000 0.00000 0.00000 2.49480 R9 2.55550 0.00000 0.00000 0.00000 0.00000 2.55550 R10 2.49586 -0.00000 -0.00000 -0.00000 -0.00000 2.49586 R11 2.54658 -0.00000 -0.00000 -0.00000 -0.00000 2.54658 R12 2.72388 0.00000 0.00000 0.00000 0.00000 2.72388 R13 2.53409 -0.00000 0.00000 -0.00000 -0.00000 2.53409 R14 2.53330 0.00000 0.00000 0.00000 0.00000 2.53330 R15 2.19714 0.00000 0.00000 -0.00000 0.00000 2.19714 R16 2.04410 0.00000 0.00000 0.00000 0.00000 2.04410 R17 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92773 -0.00000 0.00000 -0.00000 -0.00000 2.92773 R19 2.05594 0.00000 0.00000 0.00000 0.00000 2.05594 R20 2.06522 0.00000 0.00000 -0.00000 0.00000 2.06522 R21 2.96134 -0.00000 -0.00000 -0.00000 -0.00000 2.96134 R22 2.79193 -0.00000 -0.00000 -0.00000 -0.00000 2.79193 R23 2.64311 0.00000 -0.00000 0.00000 0.00000 2.64311 R24 2.63810 -0.00000 0.00000 0.00000 0.00000 2.63810 R25 2.62214 0.00000 0.00000 -0.00000 -0.00000 2.62214 R26 2.04746 0.00000 -0.00000 0.00000 -0.00000 2.04746 R27 2.64087 0.00000 -0.00000 0.00000 -0.00000 2.64087 R28 2.60852 -0.00000 -0.00000 0.00000 -0.00000 2.60852 R29 2.05886 0.00000 0.00000 0.00000 0.00000 2.05886 R30 2.58381 -0.00000 -0.00000 0.00000 -0.00000 2.58381 R31 2.61470 0.00000 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 1.78522 A5 1.91534 -0.00000 -0.00000 -0.00000 -0.00000 1.91534 A6 2.11169 0.00000 0.00000 0.00000 0.00000 2.11169 A7 2.25562 -0.00000 -0.00000 -0.00000 -0.00000 2.25562 A8 1.95879 0.00000 -0.00000 0.00000 -0.00000 1.95879 A9 2.01111 -0.00000 -0.00000 -0.00000 -0.00000 2.01111 A10 2.15109 0.00000 -0.00000 -0.00000 -0.00000 2.15108 A11 2.12097 0.00000 0.00000 0.00000 0.00000 2.12097 A12 1.92573 -0.00000 0.00000 0.00000 0.00000 1.92573 A13 2.21571 0.00000 0.00000 0.00000 0.00000 2.21571 A14 2.14175 -0.00000 -0.00000 -0.00000 -0.00000 2.14175 A15 1.96064 0.00000 0.00000 -0.00000 0.00000 1.96064 A16 1.87779 -0.00000 0.00000 -0.00000 -0.00000 1.87779 A17 1.90825 -0.00000 -0.00000 -0.00000 -0.00000 1.90825 A18 1.92050 0.00000 0.00000 0.00000 0.00000 1.92050 A19 1.88329 -0.00000 -0.00000 -0.00000 -0.00000 1.88329 A20 1.91325 -0.00000 -0.00000 -0.00000 -0.00000 1.91325 A21 1.83657 -0.00000 -0.00000 -0.00000 -0.00000 1.83657 A22 1.95189 0.00000 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.07352 D59 3.14095 -0.00000 -0.00000 -0.00000 -0.00000 3.14095 D60 -0.05873 -0.00000 -0.00000 -0.00000 -0.00000 -0.05873 D61 0.06076 -0.00000 -0.00000 -0.00000 -0.00000 0.06076 D62 -3.13892 -0.00000 -0.00000 -0.00000 -0.00000 -3.13892 D63 -3.11008 0.00000 0.00000 0.00000 0.00000 -3.11008 D64 0.09293 0.00000 0.00000 0.00000 0.00000 0.09294 D65 0.09039 0.00000 0.00000 0.00000 0.00000 0.09039 D66 -2.98977 0.00000 0.00000 0.00000 0.00000 -2.98977 D67 -0.03950 0.00000 0.00000 -0.00000 -0.00000 -0.03950 D68 3.03772 -0.00000 0.00000 -0.00000 -0.00000 3.03772 D69 3.05696 -0.00000 -0.00000 -0.00000 -0.00000 3.05696 D70 -0.04207 -0.00000 -0.00000 -0.00000 -0.00000 -0.04207 D71 0.07944 0.00000 -0.00000 0.00000 -0.00000 0.07943 D72 -3.11947 0.00000 -0.00000 0.00000 -0.00000 -3.11948 D73 -3.07084 0.00000 -0.00000 0.00000 0.00000 -3.07084 D74 0.01344 0.00000 -0.00000 0.00000 -0.00000 0.01344 D75 0.00547 -0.00000 0.00000 -0.00000 0.00000 0.00547 D76 3.13649 -0.00000 -0.00000 0.00000 -0.00000 3.13649 D77 -3.12773 -0.00000 0.00001 -0.00000 0.00000 -3.12772 D78 0.00329 0.00000 0.00000 -0.00000 0.00000 0.00329 D79 -3.07997 0.00000 0.00004 0.00000 0.00004 -3.07993 D80 0.06163 0.00000 0.00004 0.00000 0.00004 0.06167 D81 0.07275 0.00000 0.00005 0.00000 0.00005 0.07280 D82 -3.06883 0.00000 0.00004 0.00000 0.00005 -3.06879 D83 -3.13895 -0.00000 0.00000 0.00000 0.00000 -3.13895 D84 0.00804 0.00000 0.00000 0.00000 0.00000 0.00805 D85 0.00263 -0.00000 0.00000 -0.00000 0.00000 0.00263 D86 -3.13356 0.00000 0.00000 -0.00000 0.00000 -3.13355 D87 3.13923 -0.00000 -0.00000 -0.00000 -0.00000 3.13923 D88 -0.00122 0.00000 0.00000 -0.00000 0.00000 -0.00122 D89 -0.00235 -0.00000 -0.00000 -0.00000 -0.00000 -0.00236 D90 3.14038 0.00000 -0.00000 0.00000 -0.00000 3.14038 D91 -0.00097 0.00000 -0.00000 0.00000 -0.00000 -0.00097 D92 -3.14075 0.00000 0.00000 -0.00000 0.00000 -3.14075 D93 3.13534 -0.00000 -0.00000 0.00000 -0.00000 3.13533 D94 -0.00444 -0.00000 -0.00000 -0.00000 -0.00000 -0.00445 D95 -0.00100 -0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D96 3.14129 -0.00000 0.00000 -0.00000 0.00000 3.14129 D97 3.13879 -0.00000 -0.00000 0.00000 -0.00000 3.13878 D98 -0.00211 -0.00000 -0.00000 0.00000 -0.00000 -0.00211 D99 0.00127 -0.00000 0.00000 -0.00000 0.00000 0.00127 D100 -3.14101 -0.00000 0.00000 0.00000 0.00000 -3.14101 D101 -3.14102 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D102 -0.00012 -0.00000 -0.00000 0.00000 -0.00000 -0.00012 D103 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D104 3.14086 -0.00000 0.00000 -0.00000 0.00000 3.14086 D105 -3.14048 0.00000 0.00000 -0.00000 0.00000 -3.14048 D106 -0.00004 -0.00000 0.00000 -0.00000 0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000172 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.231731D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189135 5.348775 7.722803 2 9 0 -0.345436 7.423363 1.452414 3 9 0 2.948266 10.165692 4.809972 4 8 0 2.718546 5.927426 5.037920 5 1 0 1.770813 5.741463 4.992159 6 7 0 5.181581 6.079635 1.631560 7 7 0 4.919066 8.144137 2.521557 8 7 0 4.750293 7.192609 3.467523 9 7 0 1.878817 7.720681 8.749004 10 7 0 -0.095704 9.158465 15.950899 11 6 0 5.175230 7.425983 1.443124 12 6 0 4.906187 5.971969 2.918214 13 6 0 4.411842 7.545794 4.823395 14 6 0 2.910786 7.319998 5.133461 15 6 0 2.010852 8.103649 4.117718 16 6 0 1.194630 7.402364 3.224261 17 6 0 0.434503 8.112686 2.306104 18 6 0 0.408997 9.509896 2.294827 19 6 0 1.248546 10.186700 3.156518 20 6 0 2.045476 9.496289 4.026995 21 6 0 2.558671 7.840119 6.470724 22 6 0 2.200624 7.117794 7.595229 23 6 0 1.755488 5.497123 9.348258 24 6 0 1.636428 6.840596 9.730744 25 6 0 1.267196 7.315451 11.073829 26 6 0 1.078072 6.427460 12.141857 27 6 0 0.727409 6.897145 13.397880 28 6 0 0.560994 8.273578 13.604076 29 6 0 0.750026 9.170870 12.543214 30 6 0 1.100079 8.690664 11.291820 31 6 0 0.198893 8.761903 14.898395 32 1 0 5.370844 7.891886 0.486713 33 1 0 4.811335 5.059000 3.487817 34 1 0 1.176820 6.319825 3.183104 35 1 0 -0.311577 10.012465 1.650460 36 1 0 2.570867 8.917493 6.599152 37 1 0 1.598829 4.614575 9.953466 38 1 0 1.207584 5.359284 12.005230 39 1 0 0.583305 6.205098 14.220257 40 1 0 0.621212 10.235508 12.705354 41 1 0 1.247690 9.376698 10.465424 42 1 0 4.667945 8.593806 4.963853 43 1 0 4.993839 6.930084 5.513716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.074302 0.000000 3 F 5.680102 5.444449 0.000000 4 O 2.797089 4.947895 4.250603 0.000000 5 H 2.790271 4.453885 4.581854 0.966889 0.000000 6 N 6.825843 5.690836 5.637895 4.206305 4.800138 7 N 6.505346 5.420107 3.634223 4.011007 4.667785 8 N 5.297798 5.484557 3.726753 2.862661 3.647964 9 N 2.602946 7.633867 4.757916 4.206310 4.247688 10 N 9.350711 14.604075 11.593124 11.724023 11.629865 11 C 7.257129 5.520675 4.878630 4.604729 5.198395 12 C 5.554712 5.642221 4.999951 3.046459 3.766292 13 C 4.263084 5.831826 3.001016 2.352103 3.202987 14 C 3.333346 4.915666 2.864266 1.409021 1.952250 15 C 4.540678 3.621978 2.368539 2.466485 2.530255 16 C 5.044120 2.347698 3.636715 2.790541 2.493200 17 C 6.329184 1.346201 4.099170 4.177922 3.824045 18 C 7.067301 2.373278 3.633718 5.068793 4.830241 19 C 6.718719 3.616736 2.371370 4.882825 4.837611 20 C 5.557113 4.079454 1.369738 3.769850 3.886605 21 C 2.812660 5.812999 2.884123 2.395178 2.685374 22 C 1.773651 6.656573 4.195987 2.867934 2.975735 23 C 1.688834 8.394560 6.619237 4.437528 4.362973 24 C 2.561805 8.532183 6.082037 4.901781 4.866245 25 C 3.993390 9.756221 7.084192 6.361228 6.302204 26 C 4.682527 10.829699 8.439700 7.308016 7.215862 27 C 6.061401 12.005084 9.453452 8.648346 8.548709 28 C 6.767177 12.215046 9.306741 9.139938 9.057614 29 C 6.317896 11.280943 8.100924 8.409782 8.355913 30 C 5.009206 10.025441 6.899700 7.026107 6.988089 31 C 8.191437 13.523402 10.550164 10.564652 10.475090 32 H 8.303715 5.816180 5.452490 5.622035 6.154965 33 H 4.989490 6.027053 5.594410 2.745315 3.460286 34 H 4.751483 2.555454 4.536012 2.443612 1.989978 35 H 8.054621 2.596886 4.542308 6.110979 5.809024 36 H 3.760860 6.101324 2.213954 3.376352 3.648244 37 H 2.421439 9.161732 7.687093 5.209600 5.090581 38 H 4.393488 10.864356 8.826283 7.151867 7.046024 39 H 6.747510 12.859415 10.480115 9.431419 9.315735 40 H 7.152926 11.639210 8.231470 9.041455 9.000633 41 H 4.963109 9.358841 5.958070 6.596869 6.591299 42 H 4.928137 6.231703 2.334909 3.303820 4.065715 43 H 3.904737 6.726467 3.892144 2.531534 3.474585 6 7 8 9 10 6 N 0.000000 7 N 2.263444 0.000000 8 N 2.189859 1.352310 0.000000 9 N 8.016189 6.942875 6.034755 0.000000 10 N 15.568314 14.370943 13.534510 7.604818 0.000000 11 C 1.359486 1.320751 2.081640 8.020540 15.532539 12 C 1.320194 2.208125 1.347593 6.798609 14.318644 13 C 3.595822 2.431820 1.441415 4.675169 12.113630 14 C 4.354115 3.396238 2.485027 3.781224 11.376991 15 C 4.509007 3.317692 2.959271 4.648968 12.065421 16 C 4.492448 3.862052 3.570142 5.576040 12.911862 17 C 5.207980 4.489846 4.563056 6.614429 13.695080 18 C 5.914741 4.717777 5.058842 6.856971 13.669913 19 C 5.887465 4.248288 4.617741 6.144460 12.905831 20 C 5.219845 3.514566 3.596663 5.047566 12.119335 21 C 5.778968 4.610836 3.773816 2.380552 9.932646 22 C 6.747535 5.846832 4.852253 1.340981 8.902510 23 C 8.463148 7.976136 6.813705 2.306193 7.773494 24 C 8.873779 8.027908 7.003428 1.340566 6.860257 25 C 10.295926 9.336178 8.366776 2.437849 5.388878 26 C 11.288318 10.500018 9.450647 3.718207 4.831660 27 C 12.607706 11.722600 10.718343 4.859630 3.508417 28 C 13.019384 11.909314 11.021271 5.061035 2.592654 29 C 12.176150 10.902692 10.113547 4.215833 3.511086 30 C 10.807255 9.581277 8.762868 2.830762 4.832779 31 C 14.423268 13.260761 12.403337 6.459203 1.162675 32 H 2.151918 2.099601 3.123988 8.971567 16.450788 33 H 2.150458 3.234708 2.134578 6.585157 14.007607 34 H 4.301522 4.215467 3.689492 5.782252 13.141301 35 H 6.755908 5.622195 6.072547 7.774279 14.327543 36 H 6.288580 4.768531 4.187149 2.556004 9.727479 37 H 9.178052 8.872150 7.658031 3.343205 7.712819 38 H 11.132142 10.557962 9.423604 4.077961 5.630332 39 H 13.402805 12.626095 11.574120 5.823226 3.489779 40 H 12.676638 11.249670 10.566269 4.853723 3.493932 41 H 10.216813 8.837603 8.124597 2.467146 5.651794 42 H 4.205836 2.496011 2.051618 4.782149 11.988594 43 H 3.978649 3.229943 2.077292 4.560208 11.823871 11 12 13 14 15 11 C 0.000000 12 C 2.088643 0.000000 13 C 3.467470 2.520123 0.000000 14 C 4.330996 3.272022 1.549288 0.000000 15 C 4.198330 3.790229 2.563969 1.567075 0.000000 16 C 4.360984 3.989405 3.595588 2.568467 1.398672 17 C 4.867319 4.995329 4.741028 3.841130 2.401438 18 C 5.271154 5.755888 5.125828 4.371778 2.804710 19 C 5.096678 5.585614 4.445144 3.858669 2.417461 20 C 4.556085 4.672675 3.168338 2.590226 1.396021 21 C 5.682838 4.649854 2.496910 1.477425 2.430265 22 C 6.840442 5.523356 3.571516 2.570120 3.619531 23 C 8.826453 7.176201 5.632731 4.735198 5.849593 24 C 9.030528 7.606340 5.681752 4.794667 5.765549 25 C 10.394009 9.031128 7.000699 6.163553 7.040011 26 C 11.499853 9.996876 8.119395 7.298841 8.250242 27 C 12.766321 11.319962 9.355083 8.558420 9.445860 28 C 13.034505 11.762898 9.615563 8.842067 9.598018 29 C 12.076385 10.961172 8.697435 7.937195 8.585897 30 C 10.733270 9.591405 7.356563 6.563747 7.255469 31 C 14.408086 13.170691 10.987879 10.236572 10.951689 32 H 1.081690 3.132760 4.454916 5.288781 4.951625 33 H 3.148936 1.080258 2.850879 3.381175 4.184420 34 H 4.498711 3.754910 3.828697 2.794795 2.179711 35 H 6.069425 6.719960 6.201827 5.455666 3.889038 36 H 5.965897 5.261096 2.902422 2.194490 2.670856 37 H 9.649900 7.891509 6.543907 5.680932 6.811707 38 H 11.470464 9.830001 8.162527 7.346190 8.389853 39 H 13.632001 12.102803 10.235047 9.446165 10.378038 40 H 12.468774 11.503342 9.150339 8.430653 8.956752 41 H 10.031587 9.051915 6.722838 5.951952 6.518929 42 H 3.743885 3.333981 1.087955 2.176915 2.831315 43 H 4.104697 2.768086 1.092869 2.153076 3.496324 16 17 18 19 20 16 C 0.000000 17 C 1.387574 0.000000 18 C 2.433671 1.397488 0.000000 19 C 2.785682 2.384828 1.380369 0.000000 20 C 2.398508 2.733324 2.382992 1.367295 0.000000 21 C 3.548487 4.682995 4.984713 4.266946 2.996344 22 C 4.494259 5.664260 6.084927 5.479671 4.291107 23 C 6.438000 7.627457 8.225951 7.783750 6.662827 24 C 6.545616 7.628114 7.995286 7.386969 6.304980 25 C 7.850385 8.843188 9.089718 8.421890 7.417523 26 C 8.971485 9.999810 10.339878 9.741523 8.729523 27 C 10.196865 11.162026 11.410768 10.769320 9.813579 28 C 10.435567 11.299825 11.377640 10.643506 9.768274 29 C 9.495693 10.296492 10.259663 9.454655 8.620330 30 C 8.170322 9.028850 9.060608 8.273047 7.370244 31 C 11.795137 12.611217 12.627493 11.874490 11.051540 32 H 5.017426 5.265586 5.523328 5.421012 5.115249 33 H 4.317566 5.466087 6.372933 6.252722 5.256446 34 H 1.083467 2.129439 3.399285 3.867631 3.399505 35 H 3.399725 2.143750 1.089501 2.175443 3.386747 36 H 3.947092 4.862307 4.853023 3.900147 2.688314 37 H 7.295022 8.489674 9.167039 8.796009 7.691143 38 H 9.015529 10.111969 10.590432 10.079947 9.026024 39 H 11.077865 12.066817 12.376104 11.777182 10.810757 40 H 9.911944 10.615349 10.437941 9.569545 8.825468 41 H 7.505681 8.296596 8.214608 7.353652 6.488769 42 H 4.063204 5.021667 5.108968 4.182829 2.927375 43 H 4.460790 5.698673 6.167451 5.494465 4.181936 21 22 23 24 25 21 C 0.000000 22 C 1.383641 0.000000 23 C 3.796701 2.428545 0.000000 24 C 3.532324 2.226114 1.401924 0.000000 25 C 4.809549 3.607079 2.553887 1.471630 0.000000 26 C 6.029057 4.733763 3.021360 2.509165 1.401777 27 C 7.226909 5.990810 4.406409 3.778544 2.422305 28 C 7.420466 6.334861 5.219914 4.267633 2.796225 29 C 6.474352 5.549948 4.971430 3.758440 2.422630 30 C 5.108217 4.165322 3.795483 2.479390 1.402376 31 C 8.800221 7.748953 6.624636 5.697591 4.226204 32 H 6.612064 7.821797 9.865732 10.025128 11.369223 33 H 4.659061 5.284437 6.623815 7.226912 8.671797 34 H 3.876758 4.599106 6.246665 6.584378 7.953803 35 H 6.016008 7.073228 9.160631 8.896430 9.928056 36 H 1.085070 2.090016 4.463335 3.872151 4.928371 37 H 4.843028 3.491353 1.081531 2.237451 2.942775 38 H 6.213754 4.850423 2.716376 2.747996 2.167406 39 H 8.162759 6.880388 5.060792 4.654960 3.405965 40 H 6.954297 6.190966 5.916837 4.626488 3.406744 41 H 4.476312 3.774752 4.069032 2.668836 2.149251 42 H 2.699582 3.897489 6.106952 5.914989 7.108523 43 H 2.770212 3.488550 5.219579 5.391062 6.704568 26 27 28 29 30 26 C 0.000000 27 C 1.386059 0.000000 28 C 2.411142 1.401706 0.000000 29 C 2.791952 2.429154 1.402245 0.000000 30 C 2.417672 2.791251 2.410622 1.385324 0.000000 31 C 3.717672 2.451163 1.429980 2.453136 3.718145 32 H 12.506591 13.756788 13.976608 12.974860 11.645936 33 H 9.523778 10.875043 11.434054 10.742529 9.373626 34 H 8.959944 10.240943 10.620407 9.793992 8.448553 35 H 11.173755 12.197810 12.110906 10.976674 9.833400 36 H 6.257019 7.328223 7.315954 6.221861 4.922988 37 H 2.889082 4.222971 5.271845 5.309151 4.319078 38 H 1.084639 2.129567 3.386369 3.876464 3.408607 39 H 2.148019 1.084435 2.158423 3.411169 3.875673 40 H 3.876529 3.411091 2.158819 1.084591 2.148007 41 H 3.396646 3.875329 3.396993 2.146451 1.084142 42 H 8.312881 9.462520 9.571993 8.551598 7.265137 43 H 7.714798 8.964572 9.322500 8.511458 7.186619 31 32 33 34 35 31 C 0.000000 32 H 15.336317 0.000000 33 H 12.852525 4.164724 0.000000 34 H 12.007004 5.227976 3.859046 0.000000 35 H 13.316617 6.175845 7.359139 4.266135 0.000000 36 H 8.632955 6.801003 5.439491 4.512276 5.830694 37 H 6.603974 10.704591 7.233417 6.994553 10.085969 38 H 4.578829 12.506920 9.253298 8.874317 11.453437 39 H 2.672994 14.641585 11.592025 11.053695 13.164219 40 H 2.675687 13.317160 11.371734 10.310893 11.096419 41 H 4.596650 10.898612 8.945897 7.898207 8.974358 42 H 10.894762 4.586016 3.833287 4.531005 6.147097 43 H 10.696695 5.132052 2.763789 4.513736 7.250742 36 37 38 39 40 36 H 0.000000 37 H 5.541785 0.000000 38 H 6.614006 2.217521 0.000000 39 H 8.329990 4.665464 2.451830 0.000000 40 H 6.544006 6.334312 4.961005 4.305877 0.000000 41 H 4.112144 4.802417 4.302584 4.959761 2.479378 42 H 2.678938 7.081666 8.486297 10.395732 8.888311 43 H 3.316437 6.049715 7.677428 9.786842 9.042419 41 42 43 41 H 0.000000 42 H 6.525209 0.000000 43 H 6.673752 1.782281 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149778 0.0583449 0.0552110 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4233752985 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-76523.chk" B after Tr= -0.000040 0.000023 -0.000013 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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 37. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 1718 223. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 37. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2909 230. Error on total polarization charges = 0.00859 SCF Done: E(RAPF) = -1753.54146661 A.U. after 6 cycles NFock= 6 Conv=0.12D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000415 0.000000028 0.000000043 2 9 -0.000001173 -0.000000420 0.000000550 3 9 -0.000000753 -0.000000000 -0.000000268 4 8 -0.000000231 -0.000000001 -0.000000075 5 1 -0.000000225 -0.000000095 0.000000140 6 7 -0.000000995 0.000000164 -0.000000603 7 7 -0.000001011 0.000000171 -0.000000626 8 7 -0.000000709 0.000000167 -0.000000549 9 7 0.000000387 0.000000039 0.000000055 10 7 0.000001801 0.000000032 0.000000460 11 6 -0.000001174 0.000000157 -0.000000649 12 6 -0.000000696 0.000000161 -0.000000560 13 6 -0.000000452 0.000000183 -0.000000486 14 6 -0.000000363 0.000000024 -0.000000151 15 6 -0.000000668 -0.000000056 0.000000008 16 6 -0.000000779 -0.000000217 0.000000225 17 6 -0.000001063 -0.000000316 0.000000354 18 6 -0.000001193 -0.000000283 0.000000339 19 6 -0.000001077 -0.000000278 0.000000139 20 6 -0.000000818 -0.000000061 -0.000000025 21 6 -0.000000119 0.000000034 -0.000000101 22 6 0.000000202 0.000000021 -0.000000010 23 6 0.000000749 0.000000023 0.000000161 24 6 0.000000691 0.000000017 0.000000158 25 6 0.000000933 0.000000031 0.000000204 26 6 0.000001256 0.000000040 0.000000280 27 6 0.000001477 0.000000074 0.000000343 28 6 0.000001381 0.000000038 0.000000347 29 6 0.000001059 -0.000000005 0.000000293 30 6 0.000000839 0.000000022 0.000000214 31 6 0.000001638 -0.000000003 0.000000320 32 1 -0.000001431 0.000000149 -0.000000706 33 1 -0.000000480 0.000000180 -0.000000504 34 1 -0.000000678 -0.000000215 0.000000250 35 1 -0.000001400 -0.000000414 0.000000467 36 1 -0.000000206 0.000000034 -0.000000126 37 1 0.000000973 0.000000021 0.000000215 38 1 0.000001346 0.000000042 0.000000272 39 1 0.000001740 0.000000048 0.000000378 40 1 0.000000986 -0.000000001 0.000000255 41 1 0.000000587 0.000000010 0.000000142 42 1 -0.000000530 0.000000204 -0.000000575 43 1 -0.000000233 0.000000253 -0.000000595 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001801 RMS 0.000000603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000067 RMS 0.000000009 Search for a local minimum. Step number 74 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 74 DE= 2.73D-12 DEPred=-1.23D-11 R=-2.22D-01 Trust test=-2.22D-01 RLast= 9.06D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00056 0.00316 0.00478 0.00592 0.00852 Eigenvalues --- 0.01190 0.01509 0.01533 0.01699 0.01787 Eigenvalues --- 0.01820 0.01879 0.01914 0.02026 0.02064 Eigenvalues --- 0.02067 0.02090 0.02127 0.02132 0.02169 Eigenvalues --- 0.02171 0.02177 0.02201 0.02209 0.02240 Eigenvalues --- 0.02304 0.02377 0.02416 0.02472 0.02515 Eigenvalues --- 0.02534 0.03932 0.04706 0.04799 0.05489 Eigenvalues --- 0.05856 0.06249 0.06559 0.07196 0.07371 Eigenvalues --- 0.07711 0.08355 0.09425 0.12160 0.12676 Eigenvalues --- 0.15126 0.15728 0.15858 0.15910 0.15957 Eigenvalues --- 0.15992 0.16005 0.16006 0.16036 0.16094 Eigenvalues --- 0.16239 0.16608 0.18808 0.20715 0.22037 Eigenvalues --- 0.22669 0.22955 0.23121 0.23553 0.23756 Eigenvalues --- 0.23901 0.24289 0.24471 0.24780 0.24947 Eigenvalues --- 0.25050 0.25201 0.25462 0.25814 0.26145 Eigenvalues --- 0.27321 0.28587 0.31797 0.33294 0.34251 Eigenvalues --- 0.34396 0.34728 0.34966 0.35213 0.35322 Eigenvalues --- 0.35358 0.35382 0.35446 0.35560 0.35756 Eigenvalues --- 0.35839 0.35952 0.36402 0.36759 0.39761 Eigenvalues --- 0.40308 0.40685 0.41284 0.41780 0.42401 Eigenvalues --- 0.42966 0.43662 0.44601 0.45506 0.45616 Eigenvalues --- 0.46289 0.46485 0.46736 0.46912 0.48778 Eigenvalues --- 0.49226 0.50348 0.51472 0.51733 0.52165 Eigenvalues --- 0.53341 0.54242 0.54410 0.55759 0.56860 Eigenvalues --- 0.59848 0.66221 1.26420 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-4.95322709D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.63599476D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000223 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35171 0.00000 0.00000 0.00000 0.00000 3.35171 R2 3.19143 0.00000 0.00000 0.00000 0.00000 3.19143 R3 2.54395 0.00000 0.00000 -0.00000 -0.00000 2.54395 R4 2.58843 -0.00000 0.00000 -0.00000 -0.00000 2.58843 R5 1.82715 0.00000 0.00000 0.00000 0.00000 1.82715 R6 2.66266 0.00000 0.00000 0.00000 0.00000 2.66266 R7 2.56906 0.00000 0.00000 -0.00000 -0.00000 2.56906 R8 2.49480 -0.00000 0.00000 -0.00000 -0.00000 2.49480 R9 2.55550 0.00000 0.00000 0.00000 0.00000 2.55550 R10 2.49586 -0.00000 0.00000 -0.00000 -0.00000 2.49586 R11 2.54658 0.00000 0.00000 0.00000 0.00000 2.54658 R12 2.72388 0.00000 0.00000 0.00000 0.00000 2.72388 R13 2.53409 0.00000 0.00000 0.00000 0.00000 2.53409 R14 2.53330 0.00000 0.00000 0.00000 0.00000 2.53330 R15 2.19714 0.00000 0.00000 0.00000 0.00000 2.19714 R16 2.04410 -0.00000 0.00000 -0.00000 -0.00000 2.04410 R17 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92773 0.00000 0.00000 0.00000 0.00000 2.92773 R19 2.05594 -0.00000 0.00000 -0.00000 -0.00000 2.05594 R20 2.06522 0.00000 0.00000 0.00000 0.00000 2.06522 R21 2.96134 0.00000 0.00000 0.00000 0.00000 2.96134 R22 2.79193 0.00000 0.00000 -0.00000 -0.00000 2.79193 R23 2.64311 0.00000 0.00000 0.00000 0.00000 2.64311 R24 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R25 2.62214 0.00000 0.00000 0.00000 0.00000 2.62214 R26 2.04746 0.00000 0.00000 0.00000 0.00000 2.04746 R27 2.64087 0.00000 0.00000 0.00000 0.00000 2.64087 R28 2.60852 -0.00000 0.00000 -0.00000 -0.00000 2.60852 R29 2.05886 0.00000 0.00000 -0.00000 -0.00000 2.05886 R30 2.58381 -0.00000 0.00000 -0.00000 -0.00000 2.58381 R31 2.61470 0.00000 0.00000 0.00000 0.00000 2.61470 R32 2.05049 0.00000 0.00000 -0.00000 -0.00000 2.05049 R33 2.64925 0.00000 0.00000 0.00000 0.00000 2.64925 R34 2.04380 0.00000 0.00000 0.00000 0.00000 2.04380 R35 2.78098 0.00000 0.00000 0.00000 0.00000 2.78098 R36 2.64897 0.00000 0.00000 0.00000 0.00000 2.64897 R37 2.65011 0.00000 0.00000 0.00000 0.00000 2.65011 R38 2.61927 -0.00000 0.00000 -0.00000 -0.00000 2.61927 R39 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R40 2.64884 -0.00000 0.00000 -0.00000 -0.00000 2.64884 R41 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 R42 2.64986 -0.00000 0.00000 -0.00000 -0.00000 2.64986 R43 2.70227 -0.00000 0.00000 -0.00000 -0.00000 2.70227 R44 2.61788 -0.00000 0.00000 -0.00000 -0.00000 2.61788 R45 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R46 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 A1 1.55408 0.00000 0.00000 0.00000 0.00000 1.55408 A2 1.90395 -0.00000 0.00000 -0.00000 -0.00000 1.90395 A3 1.78736 0.00000 0.00000 0.00000 0.00000 1.78736 A4 1.78522 -0.00000 0.00000 -0.00000 -0.00000 1.78522 A5 1.91534 0.00000 0.00000 0.00000 0.00000 1.91534 A6 2.11169 -0.00000 0.00000 -0.00000 -0.00000 2.11169 A7 2.25562 -0.00000 0.00000 0.00000 0.00000 2.25562 A8 1.95879 0.00000 0.00000 0.00000 0.00000 1.95879 A9 2.01111 0.00000 0.00000 0.00000 0.00000 2.01111 A10 2.15108 -0.00000 0.00000 0.00000 0.00000 2.15108 A11 2.12097 -0.00000 0.00000 -0.00000 -0.00000 2.12097 A12 1.92573 -0.00000 0.00000 -0.00000 -0.00000 1.92573 A13 2.21571 0.00000 0.00000 0.00000 0.00000 2.21571 A14 2.14175 0.00000 0.00000 0.00000 0.00000 2.14175 A15 1.96064 0.00000 0.00000 0.00000 0.00000 1.96064 A16 1.87779 -0.00000 0.00000 -0.00000 -0.00000 1.87779 A17 1.90825 -0.00000 0.00000 0.00000 0.00000 1.90825 A18 1.92050 -0.00000 0.00000 -0.00000 -0.00000 1.92050 A19 1.88329 -0.00000 0.00000 0.00000 0.00000 1.88329 A20 1.91325 0.00000 0.00000 0.00000 0.00000 1.91325 A21 1.83657 0.00000 0.00000 0.00000 0.00000 1.83657 A22 1.95189 -0.00000 0.00000 -0.00000 -0.00000 1.95189 A23 1.95713 -0.00000 0.00000 0.00000 0.00000 1.95713 A24 1.93242 -0.00000 0.00000 -0.00000 -0.00000 1.93242 A25 1.93987 -0.00000 0.00000 -0.00000 -0.00000 1.93987 A26 1.84811 0.00000 0.00000 0.00000 0.00000 1.84811 A27 2.09260 -0.00000 0.00000 -0.00000 -0.00000 2.09260 A28 2.12556 -0.00000 0.00000 -0.00000 -0.00000 2.12556 A29 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 A30 2.07796 -0.00000 0.00000 0.00000 0.00000 2.07796 A31 2.13509 0.00000 0.00000 -0.00000 -0.00000 2.13509 A32 2.06842 0.00000 0.00000 0.00000 0.00000 2.06842 A33 2.06561 0.00000 0.00000 0.00000 0.00000 2.06561 A34 2.09008 0.00000 0.00000 0.00000 0.00000 2.09008 A35 2.12604 -0.00000 0.00000 -0.00000 -0.00000 2.12604 A36 2.06471 -0.00000 0.00000 -0.00000 -0.00000 2.06471 A37 2.06921 0.00000 0.00000 0.00000 0.00000 2.06921 A38 2.14753 0.00000 0.00000 0.00000 0.00000 2.14753 A39 2.09941 0.00000 0.00000 0.00000 0.00000 2.09941 A40 2.05638 0.00000 0.00000 0.00000 0.00000 2.05638 A41 2.09590 0.00000 0.00000 0.00000 0.00000 2.09590 A42 2.13015 -0.00000 0.00000 -0.00000 -0.00000 2.13015 A43 2.23128 -0.00000 0.00000 -0.00000 -0.00000 2.23128 A44 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 A45 2.00983 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.09562 A65 2.09272 -0.00000 0.00000 -0.00000 -0.00000 2.09272 A66 2.09484 -0.00000 0.00000 -0.00000 -0.00000 2.09484 A67 2.08939 0.00000 0.00000 0.00000 0.00000 2.08939 A68 2.09326 0.00000 0.00000 0.00000 0.00000 2.09326 A69 2.10054 -0.00000 0.00000 -0.00000 -0.00000 2.10054 A70 2.10651 -0.00000 0.00000 0.00000 0.00000 2.10651 A71 2.07810 0.00000 0.00000 -0.00000 -0.00000 2.07810 A72 2.09858 0.00000 0.00000 0.00000 0.00000 2.09858 A73 3.14116 0.00000 0.00000 0.00000 0.00000 3.14117 A74 3.14140 -0.00000 0.00000 0.00000 0.00000 3.14140 D1 -0.00601 0.00000 0.00000 0.00000 0.00000 -0.00601 D2 3.08279 0.00000 0.00000 0.00000 0.00000 3.08279 D3 0.00033 -0.00000 0.00000 0.00000 0.00000 0.00033 D4 3.13428 -0.00000 0.00000 0.00000 0.00000 3.13428 D5 -2.88653 -0.00000 0.00000 -0.00000 -0.00000 -2.88654 D6 -0.78743 -0.00000 0.00000 -0.00000 -0.00000 -0.78743 D7 1.28560 0.00000 0.00000 -0.00000 -0.00000 1.28560 D8 0.00247 -0.00000 0.00000 0.00000 0.00000 0.00247 D9 3.13680 -0.00000 0.00000 -0.00000 -0.00000 3.13680 D10 -0.00473 0.00000 0.00000 0.00000 0.00000 -0.00473 D11 3.13787 0.00000 0.00000 -0.00000 -0.00000 3.13787 D12 -0.00371 0.00000 0.00000 0.00000 0.00000 -0.00371 D13 -3.11325 0.00000 0.00000 0.00000 0.00000 -3.11325 D14 0.00075 -0.00000 0.00000 -0.00000 -0.00000 0.00075 D15 -3.13372 -0.00000 0.00000 0.00000 0.00000 -3.13372 D16 0.00561 -0.00000 0.00000 -0.00000 -0.00000 0.00561 D17 -3.13694 -0.00000 0.00000 -0.00000 -0.00000 -3.13694 D18 3.11173 -0.00000 0.00000 -0.00000 -0.00000 3.11173 D19 -0.03082 0.00000 0.00000 -0.00000 -0.00000 -0.03082 D20 1.78400 -0.00000 0.00000 0.00000 0.00000 1.78401 D21 -0.33228 0.00000 0.00000 0.00000 0.00000 -0.33228 D22 -2.40893 0.00000 0.00000 0.00000 0.00000 -2.40893 D23 -1.31864 -0.00000 0.00000 0.00000 0.00000 -1.31864 D24 2.84826 0.00000 0.00000 0.00000 0.00000 2.84826 D25 0.77161 -0.00000 0.00000 0.00000 0.00000 0.77161 D26 0.01022 -0.00000 0.00000 -0.00000 -0.00000 0.01022 D27 -3.08082 -0.00000 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0.00000 -0.00000 -0.00000 -3.06879 D83 -3.13895 0.00000 0.00000 -0.00000 -0.00000 -3.13895 D84 0.00805 0.00000 0.00000 -0.00000 -0.00000 0.00805 D85 0.00263 0.00000 0.00000 -0.00000 -0.00000 0.00263 D86 -3.13355 0.00000 0.00000 -0.00000 -0.00000 -3.13355 D87 3.13923 0.00000 0.00000 0.00000 0.00000 3.13923 D88 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D89 -0.00236 0.00000 0.00000 0.00000 0.00000 -0.00236 D90 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D91 -0.00097 -0.00000 0.00000 0.00000 0.00000 -0.00097 D92 -3.14075 0.00000 0.00000 -0.00000 -0.00000 -3.14075 D93 3.13533 -0.00000 0.00000 0.00000 0.00000 3.13533 D94 -0.00445 0.00000 0.00000 0.00000 0.00000 -0.00445 D95 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D96 3.14129 0.00000 0.00000 -0.00000 -0.00000 3.14129 D97 3.13878 -0.00000 0.00000 0.00000 0.00000 3.13878 D98 -0.00211 -0.00000 0.00000 0.00000 0.00000 -0.00211 D99 0.00127 0.00000 0.00000 -0.00000 -0.00000 0.00127 D100 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D102 -0.00012 -0.00000 0.00000 0.00000 0.00000 -0.00012 D103 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D104 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D105 -3.14048 0.00000 0.00000 -0.00000 -0.00000 -3.14048 D106 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000014 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-4.904412D-14 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189136 5.348775 7.722803 2 9 0 -0.345436 7.423361 1.452414 3 9 0 2.948264 10.165692 4.809971 4 8 0 2.718546 5.927426 5.037920 5 1 0 1.770814 5.741462 4.992160 6 7 0 5.181581 6.079636 1.631560 7 7 0 4.919066 8.144138 2.521557 8 7 0 4.750293 7.192610 3.467523 9 7 0 1.878817 7.720681 8.749004 10 7 0 -0.095704 9.158465 15.950899 11 6 0 5.175230 7.425984 1.443124 12 6 0 4.906187 5.971970 2.918213 13 6 0 4.411842 7.545795 4.823395 14 6 0 2.910786 7.319998 5.133461 15 6 0 2.010851 8.103649 4.117718 16 6 0 1.194630 7.402363 3.224261 17 6 0 0.434502 8.112684 2.306104 18 6 0 0.408997 9.509894 2.294827 19 6 0 1.248545 10.186699 3.156517 20 6 0 2.045475 9.496288 4.026995 21 6 0 2.558671 7.840119 6.470724 22 6 0 2.200625 7.117794 7.595229 23 6 0 1.755489 5.497123 9.348258 24 6 0 1.636428 6.840596 9.730744 25 6 0 1.267196 7.315451 11.073829 26 6 0 1.078069 6.427460 12.141856 27 6 0 0.727405 6.897145 13.397879 28 6 0 0.560994 8.273578 13.604076 29 6 0 0.750030 9.170870 12.543215 30 6 0 1.100083 8.690664 11.291821 31 6 0 0.198893 8.761903 14.898395 32 1 0 5.370843 7.891887 0.486713 33 1 0 4.811336 5.059001 3.487817 34 1 0 1.176820 6.319824 3.183104 35 1 0 -0.311577 10.012463 1.650459 36 1 0 2.570867 8.917493 6.599152 37 1 0 1.598831 4.614575 9.953466 38 1 0 1.207577 5.359283 12.005229 39 1 0 0.583298 6.205097 14.220255 40 1 0 0.621219 10.235509 12.705355 41 1 0 1.247697 9.376699 10.465425 42 1 0 4.667944 8.593807 4.963852 43 1 0 4.993840 6.930086 5.513716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.074302 0.000000 3 F 5.680102 5.444449 0.000000 4 O 2.797089 4.947895 4.250603 0.000000 5 H 2.790271 4.453886 4.581854 0.966889 0.000000 6 N 6.825843 5.690835 5.637895 4.206305 4.800138 7 N 6.505346 5.420107 3.634223 4.011007 4.667785 8 N 5.297798 5.484557 3.726753 2.862661 3.647964 9 N 2.602946 7.633867 4.757917 4.206310 4.247688 10 N 9.350711 14.604076 11.593124 11.724023 11.629865 11 C 7.257129 5.520674 4.878630 4.604729 5.198396 12 C 5.554712 5.642220 4.999951 3.046459 3.766292 13 C 4.263084 5.831826 3.001016 2.352103 3.202987 14 C 3.333346 4.915666 2.864266 1.409021 1.952250 15 C 4.540678 3.621978 2.368539 2.466485 2.530255 16 C 5.044121 2.347698 3.636715 2.790541 2.493200 17 C 6.329184 1.346201 4.099170 4.177922 3.824045 18 C 7.067301 2.373278 3.633718 5.068793 4.830241 19 C 6.718719 3.616736 2.371370 4.882825 4.837611 20 C 5.557114 4.079454 1.369738 3.769850 3.886605 21 C 2.812660 5.812999 2.884124 2.395178 2.685374 22 C 1.773651 6.656574 4.195987 2.867934 2.975734 23 C 1.688834 8.394560 6.619237 4.437528 4.362973 24 C 2.561805 8.532184 6.082038 4.901781 4.866245 25 C 3.993390 9.756222 7.084192 6.361228 6.302204 26 C 4.682527 10.829698 8.439701 7.308017 7.215861 27 C 6.061402 12.005083 9.453453 8.648347 8.548708 28 C 6.767177 12.215047 9.306741 9.139939 9.057614 29 C 6.317896 11.280945 8.100924 8.409782 8.355913 30 C 5.009206 10.025443 6.899700 7.026107 6.988090 31 C 8.191437 13.523402 10.550164 10.564652 10.475090 32 H 8.303716 5.816180 5.452489 5.622035 6.154965 33 H 4.989490 6.027052 5.594409 2.745314 3.460286 34 H 4.751483 2.555454 4.536012 2.443612 1.989978 35 H 8.054621 2.596886 4.542308 6.110979 5.809024 36 H 3.760860 6.101324 2.213954 3.376352 3.648244 37 H 2.421439 9.161732 7.687093 5.209600 5.090581 38 H 4.393488 10.864353 8.826284 7.151867 7.046023 39 H 6.747510 12.859413 10.480116 9.431419 9.315734 40 H 7.152926 11.639213 8.231470 9.041455 9.000634 41 H 4.963109 9.358845 5.958070 6.596869 6.591300 42 H 4.928137 6.231703 2.334909 3.303820 4.065715 43 H 3.904737 6.726467 3.892144 2.531534 3.474585 6 7 8 9 10 6 N 0.000000 7 N 2.263444 0.000000 8 N 2.189859 1.352310 0.000000 9 N 8.016189 6.942875 6.034755 0.000000 10 N 15.568314 14.370943 13.534509 7.604818 0.000000 11 C 1.359486 1.320751 2.081640 8.020540 15.532539 12 C 1.320194 2.208125 1.347593 6.798608 14.318644 13 C 3.595822 2.431820 1.441415 4.675169 12.113629 14 C 4.354115 3.396238 2.485027 3.781224 11.376990 15 C 4.509006 3.317692 2.959271 4.648968 12.065421 16 C 4.492448 3.862052 3.570141 5.576040 12.911862 17 C 5.207980 4.489846 4.563056 6.614429 13.695080 18 C 5.914741 4.717777 5.058841 6.856972 13.669914 19 C 5.887464 4.248288 4.617741 6.144460 12.905831 20 C 5.219845 3.514566 3.596662 5.047566 12.119335 21 C 5.778968 4.610836 3.773816 2.380552 9.932646 22 C 6.747535 5.846832 4.852253 1.340981 8.902510 23 C 8.463148 7.976137 6.813705 2.306193 7.773494 24 C 8.873780 8.027908 7.003428 1.340566 6.860257 25 C 10.295927 9.336179 8.366776 2.437849 5.388878 26 C 11.288318 10.500019 9.450648 3.718208 4.831660 27 C 12.607707 11.722601 10.718343 4.859630 3.508417 28 C 13.019384 11.909314 11.021271 5.061035 2.592654 29 C 12.176149 10.902691 10.113546 4.215833 3.511086 30 C 10.807254 9.581276 8.762867 2.830762 4.832779 31 C 14.423268 13.260761 12.403337 6.459203 1.162675 32 H 2.151918 2.099601 3.123988 8.971567 16.450788 33 H 2.150458 3.234708 2.134578 6.585157 14.007607 34 H 4.301522 4.215467 3.689492 5.782252 13.141301 35 H 6.755907 5.622195 6.072547 7.774280 14.327543 36 H 6.288580 4.768531 4.187149 2.556004 9.727479 37 H 9.178052 8.872150 7.658031 3.343205 7.712819 38 H 11.132144 10.557963 9.423605 4.077961 5.630332 39 H 13.402806 12.626096 11.574121 5.823226 3.489778 40 H 12.676637 11.249669 10.566268 4.853723 3.493931 41 H 10.216812 8.837601 8.124596 2.467146 5.651794 42 H 4.205836 2.496011 2.051618 4.782149 11.988594 43 H 3.978649 3.229943 2.077292 4.560207 11.823870 11 12 13 14 15 11 C 0.000000 12 C 2.088643 0.000000 13 C 3.467470 2.520123 0.000000 14 C 4.330996 3.272022 1.549288 0.000000 15 C 4.198330 3.790229 2.563969 1.567075 0.000000 16 C 4.360984 3.989404 3.595588 2.568467 1.398672 17 C 4.867319 4.995328 4.741028 3.841130 2.401438 18 C 5.271154 5.755888 5.125828 4.371778 2.804710 19 C 5.096677 5.585613 4.445143 3.858669 2.417461 20 C 4.556085 4.672675 3.168338 2.590226 1.396021 21 C 5.682838 4.649854 2.496910 1.477425 2.430266 22 C 6.840442 5.523355 3.571516 2.570120 3.619531 23 C 8.826453 7.176201 5.632731 4.735198 5.849593 24 C 9.030528 7.606340 5.681752 4.794667 5.765549 25 C 10.394009 9.031128 7.000699 6.163553 7.040012 26 C 11.499854 9.996877 8.119396 7.298841 8.250242 27 C 12.766322 11.319963 9.355084 8.558420 9.445860 28 C 13.034505 11.762898 9.615563 8.842067 9.598018 29 C 12.076384 10.961171 8.697434 7.937195 8.585898 30 C 10.733269 9.591404 7.356562 6.563746 7.255469 31 C 14.408086 13.170691 10.987879 10.236572 10.951689 32 H 1.081690 3.132760 4.454916 5.288781 4.951625 33 H 3.148936 1.080258 2.850879 3.381175 4.184420 34 H 4.498711 3.754910 3.828697 2.794795 2.179711 35 H 6.069425 6.719959 6.201827 5.455666 3.889038 36 H 5.965897 5.261096 2.902422 2.194490 2.670856 37 H 9.649900 7.891509 6.543907 5.680932 6.811707 38 H 11.470465 9.830003 8.162529 7.346191 8.389852 39 H 13.632002 12.102804 10.235048 9.446165 10.378038 40 H 12.468772 11.503341 9.150337 8.430652 8.956752 41 H 10.031586 9.051913 6.722836 5.951951 6.518930 42 H 3.743885 3.333981 1.087955 2.176915 2.831315 43 H 4.104697 2.768087 1.092869 2.153076 3.496324 16 17 18 19 20 16 C 0.000000 17 C 1.387574 0.000000 18 C 2.433671 1.397488 0.000000 19 C 2.785681 2.384828 1.380369 0.000000 20 C 2.398508 2.733324 2.382992 1.367295 0.000000 21 C 3.548487 4.682995 4.984713 4.266946 2.996344 22 C 4.494259 5.664260 6.084927 5.479671 4.291107 23 C 6.438000 7.627458 8.225951 7.783750 6.662827 24 C 6.545617 7.628114 7.995287 7.386969 6.304981 25 C 7.850385 8.843188 9.089718 8.421891 7.417523 26 C 8.971484 9.999809 10.339877 9.741522 8.729523 27 C 10.196864 11.162025 11.410767 10.769319 9.813579 28 C 10.435567 11.299826 11.377640 10.643507 9.768275 29 C 9.495694 10.296493 10.259664 9.454656 8.620330 30 C 8.170323 9.028852 9.060609 8.273048 7.370244 31 C 11.795137 12.611217 12.627493 11.874490 11.051540 32 H 5.017426 5.265586 5.523327 5.421011 5.115249 33 H 4.317565 5.466086 6.372932 6.252721 5.256445 34 H 1.083467 2.129439 3.399285 3.867631 3.399505 35 H 3.399726 2.143750 1.089501 2.175443 3.386747 36 H 3.947092 4.862307 4.853023 3.900147 2.688314 37 H 7.295022 8.489675 9.167039 8.796009 7.691143 38 H 9.015528 10.111968 10.590430 10.079946 9.026024 39 H 11.077864 12.066816 12.376103 11.777182 10.810757 40 H 9.911945 10.615351 10.437943 9.569546 8.825468 41 H 7.505683 8.296598 8.214611 7.353654 6.488770 42 H 4.063204 5.021667 5.108968 4.182829 2.927375 43 H 4.460790 5.698673 6.167451 5.494465 4.181936 21 22 23 24 25 21 C 0.000000 22 C 1.383641 0.000000 23 C 3.796701 2.428545 0.000000 24 C 3.532324 2.226114 1.401924 0.000000 25 C 4.809549 3.607079 2.553887 1.471631 0.000000 26 C 6.029057 4.733763 3.021360 2.509165 1.401777 27 C 7.226909 5.990810 4.406409 3.778544 2.422305 28 C 7.420466 6.334861 5.219914 4.267633 2.796225 29 C 6.474352 5.549948 4.971430 3.758440 2.422630 30 C 5.108217 4.165322 3.795484 2.479390 1.402376 31 C 8.800221 7.748952 6.624636 5.697591 4.226204 32 H 6.612064 7.821797 9.865732 10.025128 11.369223 33 H 4.659061 5.284437 6.623815 7.226912 8.671797 34 H 3.876758 4.599106 6.246665 6.584378 7.953803 35 H 6.016008 7.073228 9.160632 8.896430 9.928057 36 H 1.085070 2.090016 4.463335 3.872151 4.928371 37 H 4.843028 3.491353 1.081531 2.237451 2.942775 38 H 6.213755 4.850423 2.716376 2.747996 2.167407 39 H 8.162759 6.880388 5.060792 4.654960 3.405965 40 H 6.954296 6.190966 5.916838 4.626488 3.406743 41 H 4.476312 3.774751 4.069032 2.668836 2.149251 42 H 2.699582 3.897489 6.106952 5.914989 7.108523 43 H 2.770212 3.488550 5.219579 5.391062 6.704568 26 27 28 29 30 26 C 0.000000 27 C 1.386059 0.000000 28 C 2.411142 1.401706 0.000000 29 C 2.791952 2.429154 1.402245 0.000000 30 C 2.417672 2.791250 2.410622 1.385324 0.000000 31 C 3.717672 2.451163 1.429980 2.453136 3.718144 32 H 12.506592 13.756789 13.976607 12.974859 11.645935 33 H 9.523779 10.875044 11.434054 10.742528 9.373625 34 H 8.959943 10.240942 10.620407 9.793993 8.448554 35 H 11.173754 12.197810 12.110906 10.976676 9.833402 36 H 6.257019 7.328223 7.315954 6.221860 4.922987 37 H 2.889082 4.222971 5.271846 5.309151 4.319079 38 H 1.084639 2.129567 3.386369 3.876464 3.408607 39 H 2.148019 1.084435 2.158423 3.411169 3.875672 40 H 3.876529 3.411091 2.158819 1.084591 2.148007 41 H 3.396646 3.875329 3.396993 2.146451 1.084142 42 H 8.312882 9.462521 9.571993 8.551596 7.265136 43 H 7.714800 8.964573 9.322500 8.511457 7.186617 31 32 33 34 35 31 C 0.000000 32 H 15.336316 0.000000 33 H 12.852525 4.164724 0.000000 34 H 12.007004 5.227976 3.859045 0.000000 35 H 13.316617 6.175844 7.359138 4.266135 0.000000 36 H 8.632955 6.801003 5.439491 4.512276 5.830695 37 H 6.603974 10.704591 7.233417 6.994553 10.085969 38 H 4.578829 12.506922 9.253299 8.874316 11.453435 39 H 2.672994 14.641586 11.592026 11.053694 13.164217 40 H 2.675687 13.317159 11.371733 10.310895 11.096422 41 H 4.596650 10.898610 8.945896 7.898209 8.974361 42 H 10.894761 4.586016 3.833288 4.531005 6.147097 43 H 10.696694 5.132052 2.763789 4.513736 7.250742 36 37 38 39 40 36 H 0.000000 37 H 5.541785 0.000000 38 H 6.614007 2.217521 0.000000 39 H 8.329991 4.665464 2.451830 0.000000 40 H 6.544006 6.334312 4.961005 4.305877 0.000000 41 H 4.112143 4.802418 4.302584 4.959761 2.479378 42 H 2.678938 7.081666 8.486299 10.395733 8.888309 43 H 3.316437 6.049715 7.677431 9.786844 9.042417 41 42 43 41 H 0.000000 42 H 6.525206 0.000000 43 H 6.673749 1.782281 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149778 0.0583448 0.0552110 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4233717666 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-76523.chk" B after Tr= 0.000003 -0.000002 0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 227. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2154 1859. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3451. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2493 1742. Error on total polarization charges = 0.00859 SCF Done: E(RAPF) = -1753.54146661 A.U. after 4 cycles NFock= 4 Conv=0.21D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000410 0.000000023 0.000000064 2 9 -0.000001168 -0.000000419 0.000000555 3 9 -0.000000707 0.000000035 -0.000000229 4 8 -0.000000235 0.000000008 -0.000000070 5 1 -0.000000224 -0.000000098 0.000000138 6 7 -0.000000991 0.000000162 -0.000000624 7 7 -0.000001016 0.000000150 -0.000000609 8 7 -0.000000710 0.000000176 -0.000000553 9 7 0.000000387 0.000000025 0.000000061 10 7 0.000001806 0.000000024 0.000000442 11 6 -0.000001172 0.000000158 -0.000000652 12 6 -0.000000700 0.000000183 -0.000000545 13 6 -0.000000449 0.000000171 -0.000000491 14 6 -0.000000354 0.000000030 -0.000000167 15 6 -0.000000664 -0.000000125 0.000000023 16 6 -0.000000787 -0.000000202 0.000000209 17 6 -0.000001049 -0.000000304 0.000000368 18 6 -0.000001204 -0.000000325 0.000000331 19 6 -0.000001107 -0.000000199 0.000000103 20 6 -0.000000843 -0.000000105 -0.000000038 21 6 -0.000000121 0.000000023 -0.000000093 22 6 0.000000196 0.000000022 0.000000022 23 6 0.000000749 0.000000027 0.000000144 24 6 0.000000694 0.000000031 0.000000125 25 6 0.000000938 0.000000027 0.000000204 26 6 0.000001264 0.000000032 0.000000268 27 6 0.000001490 0.000000027 0.000000332 28 6 0.000001388 0.000000019 0.000000326 29 6 0.000001059 0.000000026 0.000000250 30 6 0.000000839 0.000000017 0.000000189 31 6 0.000001609 0.000000038 0.000000423 32 1 -0.000001431 0.000000149 -0.000000709 33 1 -0.000000481 0.000000175 -0.000000501 34 1 -0.000000679 -0.000000208 0.000000254 35 1 -0.000001396 -0.000000415 0.000000472 36 1 -0.000000207 0.000000039 -0.000000128 37 1 0.000000976 0.000000031 0.000000208 38 1 0.000001347 0.000000050 0.000000273 39 1 0.000001740 0.000000046 0.000000386 40 1 0.000000982 0.000000010 0.000000259 41 1 0.000000584 0.000000006 0.000000148 42 1 -0.000000528 0.000000206 -0.000000574 43 1 -0.000000236 0.000000256 -0.000000597 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001806 RMS 0.000000603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000030 RMS 0.000000006 Search for a local minimum. Step number 75 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 75 Trust test= 0.00D+00 RLast= 7.81D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00057 0.00314 0.00479 0.00578 0.00845 Eigenvalues --- 0.01189 0.01511 0.01533 0.01698 0.01787 Eigenvalues --- 0.01820 0.01883 0.01907 0.02027 0.02064 Eigenvalues --- 0.02066 0.02086 0.02127 0.02132 0.02169 Eigenvalues --- 0.02171 0.02179 0.02201 0.02208 0.02256 Eigenvalues --- 0.02304 0.02377 0.02416 0.02471 0.02515 Eigenvalues --- 0.02535 0.03939 0.04707 0.04797 0.05492 Eigenvalues --- 0.05851 0.06279 0.06554 0.07200 0.07371 Eigenvalues --- 0.07715 0.08354 0.09417 0.12127 0.12684 Eigenvalues --- 0.15147 0.15732 0.15837 0.15908 0.15957 Eigenvalues --- 0.15991 0.16005 0.16006 0.16035 0.16092 Eigenvalues --- 0.16243 0.16604 0.18773 0.20827 0.22036 Eigenvalues --- 0.22668 0.22948 0.23113 0.23558 0.23751 Eigenvalues --- 0.23891 0.24280 0.24471 0.24767 0.24954 Eigenvalues --- 0.25051 0.25199 0.25467 0.25815 0.26141 Eigenvalues --- 0.27312 0.28589 0.31796 0.33304 0.34236 Eigenvalues --- 0.34397 0.34727 0.34966 0.35212 0.35324 Eigenvalues --- 0.35357 0.35385 0.35446 0.35560 0.35755 Eigenvalues --- 0.35840 0.35956 0.36411 0.36761 0.39764 Eigenvalues --- 0.40271 0.40890 0.41377 0.41797 0.42409 Eigenvalues --- 0.42952 0.43652 0.44575 0.45510 0.45613 Eigenvalues --- 0.46346 0.46486 0.46723 0.46904 0.48796 Eigenvalues --- 0.49245 0.50380 0.51474 0.51798 0.52182 Eigenvalues --- 0.53311 0.54243 0.54449 0.55750 0.56823 Eigenvalues --- 0.59834 0.66174 1.26429 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-5.84722144D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.66850999D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001907 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35171 0.00000 0.00000 0.00000 0.00000 3.35171 R2 3.19143 -0.00000 0.00000 -0.00000 -0.00000 3.19143 R3 2.54395 -0.00000 0.00000 0.00000 0.00000 2.54395 R4 2.58843 0.00000 0.00000 0.00000 0.00000 2.58843 R5 1.82715 0.00000 0.00000 0.00000 0.00000 1.82716 R6 2.66266 -0.00000 0.00000 0.00000 0.00000 2.66266 R7 2.56906 -0.00000 0.00000 0.00000 0.00000 2.56906 R8 2.49480 0.00000 0.00000 0.00000 0.00000 2.49480 R9 2.55550 -0.00000 0.00000 -0.00000 -0.00000 2.55550 R10 2.49586 0.00000 0.00000 -0.00000 -0.00000 2.49586 R11 2.54658 -0.00000 0.00000 -0.00000 -0.00000 2.54658 R12 2.72388 -0.00000 0.00000 -0.00000 -0.00000 2.72388 R13 2.53409 -0.00000 0.00000 0.00000 0.00000 2.53409 R14 2.53330 -0.00000 0.00000 -0.00000 -0.00000 2.53330 R15 2.19714 -0.00000 0.00000 -0.00000 -0.00000 2.19714 R16 2.04410 0.00000 0.00000 0.00000 0.00000 2.04410 R17 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92773 -0.00000 0.00000 0.00000 0.00000 2.92773 R19 2.05594 0.00000 0.00000 0.00000 0.00000 2.05594 R20 2.06522 -0.00000 0.00000 -0.00000 -0.00000 2.06522 R21 2.96134 -0.00000 0.00000 -0.00000 -0.00000 2.96134 R22 2.79193 0.00000 0.00000 0.00000 0.00000 2.79193 R23 2.64311 -0.00000 0.00000 -0.00000 -0.00000 2.64311 R24 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R25 2.62214 -0.00000 0.00000 -0.00000 -0.00000 2.62214 R26 2.04746 -0.00000 0.00000 -0.00000 -0.00000 2.04746 R27 2.64087 -0.00000 0.00000 -0.00000 -0.00000 2.64087 R28 2.60852 -0.00000 0.00000 0.00000 0.00000 2.60852 R29 2.05886 -0.00000 0.00000 -0.00000 -0.00000 2.05886 R30 2.58381 0.00000 0.00000 0.00000 0.00000 2.58381 R31 2.61470 0.00000 0.00000 -0.00000 -0.00000 2.61470 R32 2.05049 0.00000 0.00000 0.00000 0.00000 2.05049 R33 2.64925 0.00000 0.00000 -0.00000 -0.00000 2.64925 R34 2.04380 -0.00000 0.00000 -0.00000 -0.00000 2.04380 R35 2.78098 -0.00000 0.00000 -0.00000 -0.00000 2.78098 R36 2.64897 0.00000 0.00000 -0.00000 -0.00000 2.64897 R37 2.65011 0.00000 0.00000 -0.00000 -0.00000 2.65011 R38 2.61927 0.00000 0.00000 0.00000 0.00000 2.61927 R39 2.04967 -0.00000 0.00000 0.00000 0.00000 2.04967 R40 2.64884 0.00000 0.00000 0.00000 0.00000 2.64884 R41 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R42 2.64986 0.00000 0.00000 0.00000 0.00000 2.64986 R43 2.70227 0.00000 0.00000 0.00000 0.00000 2.70227 R44 2.61788 0.00000 0.00000 0.00000 0.00000 2.61788 R45 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R46 2.04873 -0.00000 0.00000 0.00000 0.00000 2.04873 A1 1.55408 -0.00000 0.00000 -0.00000 -0.00000 1.55408 A2 1.90395 0.00000 0.00000 -0.00000 -0.00000 1.90395 A3 1.78736 -0.00000 0.00000 -0.00000 -0.00000 1.78736 A4 1.78522 0.00000 0.00000 0.00000 0.00000 1.78522 A5 1.91534 -0.00000 0.00000 -0.00000 -0.00000 1.91534 A6 2.11169 0.00000 0.00000 0.00000 0.00000 2.11169 A7 2.25562 -0.00000 0.00000 -0.00000 -0.00000 2.25562 A8 1.95879 -0.00000 0.00000 -0.00000 -0.00000 1.95879 A9 2.01111 -0.00000 0.00000 -0.00000 -0.00000 2.01111 A10 2.15108 -0.00000 0.00000 -0.00000 -0.00000 2.15108 A11 2.12097 0.00000 0.00000 0.00000 0.00000 2.12097 A12 1.92573 0.00000 0.00000 0.00000 0.00000 1.92573 A13 2.21571 -0.00000 0.00000 0.00000 0.00000 2.21571 A14 2.14175 -0.00000 0.00000 -0.00000 -0.00000 2.14175 A15 1.96064 -0.00000 0.00000 0.00000 0.00000 1.96064 A16 1.87779 0.00000 0.00000 0.00000 0.00000 1.87779 A17 1.90825 0.00000 0.00000 -0.00000 -0.00000 1.90825 A18 1.92050 0.00000 0.00000 -0.00000 -0.00000 1.92050 A19 1.88329 -0.00000 0.00000 -0.00000 -0.00000 1.88329 A20 1.91325 -0.00000 0.00000 -0.00000 -0.00000 1.91325 A21 1.83657 -0.00000 0.00000 -0.00000 -0.00000 1.83657 A22 1.95189 0.00000 0.00000 -0.00000 -0.00000 1.95189 A23 1.95713 -0.00000 0.00000 -0.00000 -0.00000 1.95713 A24 1.93242 0.00000 0.00000 -0.00000 -0.00000 1.93242 A25 1.93987 0.00000 0.00000 -0.00000 -0.00000 1.93987 A26 1.84811 -0.00000 0.00000 0.00000 0.00000 1.84811 A27 2.09260 0.00000 0.00000 0.00000 0.00000 2.09260 A28 2.12556 -0.00000 0.00000 0.00000 0.00000 2.12556 A29 2.06365 -0.00000 0.00000 -0.00000 -0.00000 2.06365 A30 2.07796 -0.00000 0.00000 0.00000 0.00000 2.07796 A31 2.13509 -0.00000 0.00000 -0.00000 -0.00000 2.13509 A32 2.06842 0.00000 0.00000 0.00000 0.00000 2.06842 A33 2.06561 -0.00000 0.00000 -0.00000 -0.00000 2.06561 A34 2.09008 -0.00000 0.00000 -0.00000 -0.00000 2.09008 A35 2.12604 0.00000 0.00000 0.00000 0.00000 2.12604 A36 2.06471 0.00000 0.00000 0.00000 0.00000 2.06471 A37 2.06921 -0.00000 0.00000 -0.00000 -0.00000 2.06921 A38 2.14753 -0.00000 0.00000 0.00000 0.00000 2.14753 A39 2.09941 -0.00000 0.00000 -0.00000 -0.00000 2.09941 A40 2.05638 -0.00000 0.00000 -0.00000 -0.00000 2.05638 A41 2.09590 0.00000 0.00000 -0.00000 -0.00000 2.09590 A42 2.13015 0.00000 0.00000 0.00000 0.00000 2.13015 A43 2.23128 0.00000 0.00000 -0.00000 -0.00000 2.23128 A44 2.04205 -0.00000 0.00000 -0.00000 -0.00000 2.04205 A45 2.00983 -0.00000 0.00000 0.00000 0.00000 2.00983 A46 1.96597 0.00000 0.00000 0.00000 0.00000 1.96597 A47 2.19053 -0.00000 0.00000 -0.00000 -0.00000 2.19053 A48 2.12545 -0.00000 0.00000 0.00000 0.00000 2.12545 A49 1.94827 0.00000 0.00000 -0.00000 -0.00000 1.94827 A50 2.09913 -0.00000 0.00000 0.00000 0.00000 2.09913 A51 2.23575 0.00000 0.00000 -0.00000 -0.00000 2.23575 A52 1.99761 0.00000 0.00000 0.00000 0.00000 1.99761 A53 2.09658 -0.00000 0.00000 0.00000 0.00000 2.09658 A54 2.18894 -0.00000 0.00000 -0.00000 -0.00000 2.18894 A55 2.12328 -0.00000 0.00000 -0.00000 -0.00000 2.12328 A56 2.08081 -0.00000 0.00000 0.00000 0.00000 2.08081 A57 2.07910 0.00000 0.00000 0.00000 0.00000 2.07910 A58 2.10587 0.00000 0.00000 -0.00000 -0.00000 2.10587 A59 2.10805 -0.00000 0.00000 -0.00000 -0.00000 2.10805 A60 2.06926 0.00000 0.00000 0.00000 0.00000 2.06926 A61 2.08989 -0.00000 0.00000 -0.00000 -0.00000 2.08989 A62 2.09968 0.00000 0.00000 0.00000 0.00000 2.09968 A63 2.09362 -0.00000 0.00000 -0.00000 -0.00000 2.09362 A64 2.09562 -0.00000 0.00000 0.00000 0.00000 2.09562 A65 2.09272 0.00000 0.00000 -0.00000 -0.00000 2.09272 A66 2.09484 0.00000 0.00000 -0.00000 -0.00000 2.09484 A67 2.08939 -0.00000 0.00000 -0.00000 -0.00000 2.08939 A68 2.09326 0.00000 0.00000 0.00000 0.00000 2.09326 A69 2.10054 0.00000 0.00000 0.00000 0.00000 2.10054 A70 2.10651 -0.00000 0.00000 -0.00000 -0.00000 2.10651 A71 2.07810 -0.00000 0.00000 0.00000 0.00000 2.07810 A72 2.09858 0.00000 0.00000 0.00000 0.00000 2.09858 A73 3.14117 -0.00000 0.00000 0.00000 0.00000 3.14117 A74 3.14140 0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00601 -0.00000 0.00000 -0.00000 -0.00000 -0.00601 D2 3.08279 -0.00000 0.00000 -0.00000 -0.00000 3.08279 D3 0.00033 0.00000 0.00000 -0.00000 -0.00000 0.00033 D4 3.13428 0.00000 0.00000 -0.00000 -0.00000 3.13427 D5 -2.88654 0.00000 0.00000 -0.00000 -0.00000 -2.88654 D6 -0.78743 0.00000 0.00000 -0.00000 -0.00000 -0.78743 D7 1.28560 -0.00000 0.00000 -0.00000 -0.00000 1.28560 D8 0.00247 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0.00000 0.00000 0.00000 0.01023 D27 -3.08082 0.00000 0.00000 0.00000 0.00000 -3.08082 D28 -0.01016 -0.00000 0.00000 -0.00000 -0.00000 -0.01016 D29 3.14140 -0.00000 0.00000 0.00000 0.00000 3.14140 D30 1.13872 0.00000 0.00000 -0.00000 -0.00000 1.13872 D31 -0.97318 -0.00000 0.00000 -0.00000 -0.00000 -0.97318 D32 -3.02213 -0.00000 0.00000 -0.00000 -0.00000 -3.02214 D33 -3.05283 0.00000 0.00000 -0.00000 -0.00000 -3.05283 D34 1.11845 -0.00000 0.00000 -0.00000 -0.00000 1.11845 D35 -0.93050 0.00000 0.00000 -0.00000 -0.00000 -0.93050 D36 -0.96598 0.00000 0.00000 -0.00000 -0.00000 -0.96598 D37 -3.07789 -0.00000 0.00000 -0.00000 -0.00000 -3.07789 D38 1.15634 0.00000 0.00000 -0.00000 -0.00000 1.15634 D39 -0.04641 -0.00000 0.00000 -0.00000 -0.00000 -0.04641 D40 -3.13060 0.00000 0.00000 -0.00000 -0.00000 -3.13060 D41 1.99573 -0.00000 0.00000 -0.00000 -0.00000 1.99573 D42 -1.08846 -0.00000 0.00000 -0.00000 -0.00000 -1.08846 D43 -2.18300 0.00000 0.00000 -0.00000 -0.00000 -2.18300 D44 1.01599 0.00000 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-3.13892 D63 -3.11008 0.00000 0.00000 0.00000 0.00000 -3.11008 D64 0.09294 -0.00000 0.00000 -0.00000 -0.00000 0.09293 D65 0.09039 0.00000 0.00000 -0.00000 -0.00000 0.09039 D66 -2.98977 0.00000 0.00000 -0.00000 -0.00000 -2.98977 D67 -0.03950 -0.00000 0.00000 0.00000 0.00000 -0.03950 D68 3.03772 0.00000 0.00000 0.00000 0.00000 3.03772 D69 3.05696 -0.00000 0.00000 0.00000 0.00000 3.05696 D70 -0.04207 0.00000 0.00000 0.00000 0.00000 -0.04207 D71 0.07943 0.00000 0.00000 -0.00000 -0.00000 0.07943 D72 -3.11948 0.00000 0.00000 -0.00000 -0.00000 -3.11948 D73 -3.07084 0.00000 0.00000 -0.00000 -0.00000 -3.07084 D74 0.01344 0.00000 0.00000 -0.00000 -0.00000 0.01343 D75 0.00547 -0.00000 0.00000 0.00000 0.00000 0.00548 D76 3.13649 -0.00000 0.00000 -0.00000 -0.00000 3.13649 D77 -3.12772 -0.00000 0.00000 0.00000 0.00000 -3.12772 D78 0.00329 0.00000 0.00000 0.00000 0.00000 0.00329 D79 -3.07993 0.00000 0.00000 0.00003 0.00003 -3.07990 D80 0.06167 0.00000 0.00000 0.00003 0.00003 0.06170 D81 0.07279 0.00000 0.00000 0.00003 0.00003 0.07283 D82 -3.06879 0.00000 0.00000 0.00003 0.00003 -3.06876 D83 -3.13895 -0.00000 0.00000 0.00000 0.00000 -3.13895 D84 0.00805 0.00000 0.00000 0.00000 0.00000 0.00805 D85 0.00263 -0.00000 0.00000 0.00000 0.00000 0.00263 D86 -3.13355 0.00000 0.00000 0.00000 0.00000 -3.13355 D87 3.13923 -0.00000 0.00000 -0.00000 -0.00000 3.13923 D88 -0.00122 0.00000 0.00000 -0.00000 -0.00000 -0.00122 D89 -0.00236 -0.00000 0.00000 -0.00000 -0.00000 -0.00236 D90 3.14038 0.00000 0.00000 -0.00000 -0.00000 3.14038 D91 -0.00097 0.00000 0.00000 -0.00000 -0.00000 -0.00097 D92 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D93 3.13533 -0.00000 0.00000 -0.00000 -0.00000 3.13533 D94 -0.00445 -0.00000 0.00000 -0.00000 -0.00000 -0.00445 D95 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D96 3.14129 -0.00000 0.00000 0.00000 0.00000 3.14129 D97 3.13878 -0.00000 0.00000 -0.00000 -0.00000 3.13878 D98 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00211 D99 0.00127 -0.00000 0.00000 0.00000 0.00000 0.00127 D100 -3.14101 -0.00000 0.00000 0.00000 0.00000 -3.14101 D101 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D102 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D103 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D104 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D105 -3.14048 0.00000 0.00000 0.00000 0.00000 -3.14048 D106 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.128528D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189125 5.348775 7.722801 2 9 0 -0.345431 7.423376 1.452406 3 9 0 2.948271 10.165692 4.809973 4 8 0 2.718537 5.927427 5.037919 5 1 0 1.770804 5.741467 4.992157 6 7 0 5.181580 6.079627 1.631563 7 7 0 4.919070 8.144130 2.521560 8 7 0 4.750291 7.192603 3.467526 9 7 0 1.878815 7.720682 8.749004 10 7 0 -0.095699 9.158462 15.950902 11 6 0 5.175234 7.425975 1.443128 12 6 0 4.906183 5.971962 2.918217 13 6 0 4.411839 7.545789 4.823397 14 6 0 2.910782 7.319998 5.133460 15 6 0 2.010852 8.103653 4.117716 16 6 0 1.194630 7.402371 3.224257 17 6 0 0.434507 8.112696 2.306098 18 6 0 0.409007 9.509906 2.294822 19 6 0 1.248556 10.186707 3.156516 20 6 0 2.045481 9.496292 4.026994 21 6 0 2.558667 7.840120 6.470723 22 6 0 2.200619 7.117795 7.595228 23 6 0 1.755481 5.497124 9.348257 24 6 0 1.636425 6.840597 9.730744 25 6 0 1.267196 7.315451 11.073830 26 6 0 1.078102 6.427462 12.141864 27 6 0 0.727440 6.897146 13.397887 28 6 0 0.560996 8.273576 13.604077 29 6 0 0.749998 9.170866 12.543210 30 6 0 1.100050 8.690661 11.291814 31 6 0 0.198897 8.761900 14.898398 32 1 0 5.370850 7.891878 0.486717 33 1 0 4.811327 5.058994 3.487820 34 1 0 1.176817 6.319832 3.183099 35 1 0 -0.311564 10.012478 1.650453 36 1 0 2.570866 8.917493 6.599151 37 1 0 1.598818 4.614576 9.953464 38 1 0 1.207639 5.359288 12.005242 39 1 0 0.583360 6.205100 14.220270 40 1 0 0.621163 10.235503 12.705344 41 1 0 1.247639 9.376695 10.465413 42 1 0 4.667946 8.593800 4.963855 43 1 0 4.993833 6.930077 5.513719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.074306 0.000000 3 F 5.680101 5.444449 0.000000 4 O 2.797089 4.947895 4.250603 0.000000 5 H 2.790272 4.453887 4.581854 0.966889 0.000000 6 N 6.825841 5.690836 5.637897 4.206305 4.800139 7 N 6.505345 5.420106 3.634225 4.011007 4.667785 8 N 5.297795 5.484556 3.726755 2.862661 3.647964 9 N 2.602946 7.633871 4.757916 4.206311 4.247688 10 N 9.350710 14.604084 11.593126 11.724023 11.629866 11 C 7.257127 5.520673 4.878633 4.604728 5.198396 12 C 5.554709 5.642221 4.999953 3.046459 3.766293 13 C 4.263082 5.831825 3.001016 2.352103 3.202987 14 C 3.333346 4.915666 2.864266 1.409021 1.952250 15 C 4.540679 3.621978 2.368539 2.466485 2.530256 16 C 5.044123 2.347698 3.636715 2.790541 2.493201 17 C 6.329187 1.346201 4.099170 4.177922 3.824046 18 C 7.067304 2.373278 3.633718 5.068793 4.830242 19 C 6.718721 3.616736 2.371370 4.882825 4.837611 20 C 5.557115 4.079454 1.369738 3.769850 3.886606 21 C 2.812660 5.813000 2.884123 2.395178 2.685373 22 C 1.773651 6.656576 4.195987 2.867934 2.975735 23 C 1.688834 8.394566 6.619237 4.437528 4.362974 24 C 2.561805 8.532190 6.082037 4.901781 4.866246 25 C 3.993390 9.756229 7.084192 6.361228 6.302205 26 C 4.682527 10.829719 8.439699 7.308016 7.215867 27 C 6.061401 12.005103 9.453452 8.648346 8.548713 28 C 6.767177 12.215055 9.306742 9.139938 9.057615 29 C 6.317896 11.280940 8.100927 8.409782 8.355909 30 C 5.009206 10.025437 6.899703 7.026106 6.988085 31 C 8.191436 13.523410 10.550166 10.564652 10.475090 32 H 8.303714 5.816178 5.452492 5.622035 6.154965 33 H 4.989487 6.027054 5.594411 2.745315 3.460287 34 H 4.751486 2.555454 4.536012 2.443612 1.989980 35 H 8.054624 2.596886 4.542308 6.110979 5.809025 36 H 3.760860 6.101325 2.213954 3.376352 3.648243 37 H 2.421439 9.161738 7.687093 5.209600 5.090582 38 H 4.393487 10.864384 8.826280 7.151866 7.046033 39 H 6.747509 12.859440 10.480114 9.431419 9.315742 40 H 7.152926 11.639200 8.231475 9.041455 9.000627 41 H 4.963109 9.358825 5.958075 6.596869 6.591290 42 H 4.928135 6.231702 2.334910 3.303820 4.065715 43 H 3.904734 6.726467 3.892144 2.531535 3.474585 6 7 8 9 10 6 N 0.000000 7 N 2.263444 0.000000 8 N 2.189859 1.352310 0.000000 9 N 8.016188 6.942875 6.034754 0.000000 10 N 15.568312 14.370943 13.534508 7.604818 0.000000 11 C 1.359486 1.320751 2.081640 8.020539 15.532538 12 C 1.320194 2.208125 1.347593 6.798607 14.318641 13 C 3.595822 2.431820 1.441415 4.675167 12.113628 14 C 4.354116 3.396238 2.485027 3.781224 11.376991 15 C 4.509007 3.317692 2.959271 4.648970 12.065425 16 C 4.492448 3.862051 3.570141 5.576043 12.911867 17 C 5.207980 4.489845 4.563055 6.614433 13.695087 18 C 5.914742 4.717777 5.058841 6.856975 13.669922 19 C 5.887466 4.248289 4.617741 6.144463 12.905837 20 C 5.219847 3.514567 3.596663 5.047568 12.119339 21 C 5.778968 4.610836 3.773816 2.380552 9.932647 22 C 6.747534 5.846832 4.852252 1.340981 8.902510 23 C 8.463145 7.976134 6.813702 2.306193 7.773493 24 C 8.873777 8.027906 7.003426 1.340566 6.860256 25 C 10.295924 9.336177 8.366774 2.437849 5.388878 26 C 11.288310 10.500011 9.450638 3.718207 4.831660 27 C 12.607699 11.722594 10.718335 4.859629 3.508417 28 C 13.019381 11.909313 11.021269 5.061035 2.592654 29 C 12.176153 10.902697 10.113551 4.215834 3.511086 30 C 10.807258 9.581282 8.762872 2.830763 4.832779 31 C 14.423266 13.260761 12.403335 6.459203 1.162675 32 H 2.151918 2.099601 3.123988 8.971567 16.450788 33 H 2.150458 3.234708 2.134578 6.585155 14.007603 34 H 4.301521 4.215466 3.689491 5.782255 13.141306 35 H 6.755908 5.622195 6.072547 7.774284 14.327553 36 H 6.288580 4.768532 4.187150 2.556004 9.727480 37 H 9.178049 8.872148 7.658028 3.343204 7.712817 38 H 11.132129 10.557949 9.423589 4.077959 5.630332 39 H 13.402795 12.626085 11.574108 5.823225 3.489778 40 H 12.676645 11.249680 10.566278 4.853724 3.493931 41 H 10.216821 8.837613 8.124608 2.467148 5.651794 42 H 4.205836 2.496011 2.051618 4.782148 11.988593 43 H 3.978649 3.229943 2.077292 4.560204 11.823866 11 12 13 14 15 11 C 0.000000 12 C 2.088643 0.000000 13 C 3.467470 2.520123 0.000000 14 C 4.330996 3.272022 1.549288 0.000000 15 C 4.198330 3.790230 2.563969 1.567075 0.000000 16 C 4.360984 3.989405 3.595588 2.568467 1.398672 17 C 4.867318 4.995329 4.741028 3.841130 2.401438 18 C 5.271154 5.755889 5.125828 4.371778 2.804710 19 C 5.096679 5.585615 4.445143 3.858669 2.417461 20 C 4.556087 4.672676 3.168339 2.590226 1.396021 21 C 5.682838 4.649854 2.496910 1.477425 2.430266 22 C 6.840441 5.523354 3.571515 2.570120 3.619532 23 C 8.826451 7.176197 5.632728 4.735198 5.849595 24 C 9.030527 7.606337 5.681749 4.794667 5.765552 25 C 10.394007 9.031125 7.000696 6.163553 7.040014 26 C 11.499846 9.996867 8.119385 7.298840 8.250248 27 C 12.766315 11.319954 9.355074 8.558419 9.445866 28 C 13.034504 11.762895 9.615561 8.842068 9.598021 29 C 12.076389 10.961175 8.697440 7.937196 8.585898 30 C 10.733274 9.591408 7.356568 6.563748 7.255468 31 C 14.408085 13.170689 10.987877 10.236572 10.951693 32 H 1.081690 3.132760 4.454916 5.288781 4.951625 33 H 3.148936 1.080258 2.850879 3.381175 4.184421 34 H 4.498709 3.754910 3.828697 2.794795 2.179711 35 H 6.069425 6.719960 6.201827 5.455666 3.889038 36 H 5.965898 5.261097 2.902423 2.194490 2.670856 37 H 9.649898 7.891506 6.543904 5.680932 6.811709 38 H 11.470452 9.829986 8.162511 7.346187 8.389860 39 H 13.631992 12.102791 10.235034 9.446163 10.378046 40 H 12.468782 11.503349 9.150348 8.430655 8.956750 41 H 10.031597 9.051923 6.722851 5.951955 6.518925 42 H 3.743885 3.333981 1.087955 2.176915 2.831314 43 H 4.104697 2.768086 1.092869 2.153076 3.496324 16 17 18 19 20 16 C 0.000000 17 C 1.387574 0.000000 18 C 2.433671 1.397488 0.000000 19 C 2.785681 2.384828 1.380369 0.000000 20 C 2.398508 2.733324 2.382992 1.367295 0.000000 21 C 3.548488 4.682996 4.984714 4.266947 2.996344 22 C 4.494261 5.664262 6.084930 5.479673 4.291108 23 C 6.438004 7.627462 8.225956 7.783754 6.662829 24 C 6.545620 7.628119 7.995292 7.386973 6.304983 25 C 7.850390 8.843194 9.089724 8.421895 7.417526 26 C 8.971497 9.999826 10.339893 9.741533 8.729528 27 C 10.196876 11.162041 11.410783 10.769330 9.813584 28 C 10.435572 11.299832 11.377647 10.643512 9.768278 29 C 9.495691 10.296490 10.259662 9.454656 8.620331 30 C 8.170320 9.028847 9.060605 8.273046 7.370244 31 C 11.795142 12.611225 12.627501 11.874496 11.051544 32 H 5.017425 5.265586 5.523328 5.421013 5.115251 33 H 4.317566 5.466088 6.372934 6.252723 5.256447 34 H 1.083467 2.129439 3.399285 3.867631 3.399505 35 H 3.399726 2.143750 1.089501 2.175443 3.386747 36 H 3.947092 4.862307 4.853023 3.900147 2.688314 37 H 7.295026 8.489679 9.167044 8.796012 7.691145 38 H 9.015546 10.111992 10.590453 10.079961 9.026031 39 H 11.077880 12.066838 12.376124 11.777196 10.810764 40 H 9.911938 10.615341 10.437934 9.569542 8.825468 41 H 7.505672 8.296583 8.214597 7.353645 6.488767 42 H 4.063204 5.021666 5.108967 4.182829 2.927374 43 H 4.460790 5.698673 6.167451 5.494465 4.181936 21 22 23 24 25 21 C 0.000000 22 C 1.383641 0.000000 23 C 3.796701 2.428545 0.000000 24 C 3.532324 2.226114 1.401924 0.000000 25 C 4.809549 3.607079 2.553887 1.471630 0.000000 26 C 6.029056 4.733762 3.021360 2.509164 1.401777 27 C 7.226908 5.990810 4.406409 3.778544 2.422305 28 C 7.420466 6.334861 5.219913 4.267633 2.796225 29 C 6.474354 5.549948 4.971429 3.758440 2.422630 30 C 5.108219 4.165322 3.795482 2.479390 1.402376 31 C 8.800221 7.748953 6.624635 5.697591 4.226204 32 H 6.612064 7.821797 9.865730 10.025127 11.369222 33 H 4.659061 5.284435 6.623811 7.226909 8.671794 34 H 3.876759 4.599108 6.246669 6.584382 7.953808 35 H 6.016009 7.073231 9.160637 8.896436 9.928064 36 H 1.085070 2.090016 4.463335 3.872151 4.928371 37 H 4.843028 3.491353 1.081531 2.237451 2.942774 38 H 6.213751 4.850421 2.716377 2.747995 2.167406 39 H 8.162757 6.880387 5.060792 4.654960 3.405965 40 H 6.954299 6.190967 5.916836 4.626488 3.406743 41 H 4.476316 3.774753 4.069031 2.668836 2.149251 42 H 2.699582 3.897488 6.106949 5.914987 7.108521 43 H 2.770211 3.488547 5.219575 5.391057 6.704563 26 27 28 29 30 26 C 0.000000 27 C 1.386059 0.000000 28 C 2.411142 1.401706 0.000000 29 C 2.791952 2.429154 1.402245 0.000000 30 C 2.417672 2.791251 2.410622 1.385324 0.000000 31 C 3.717672 2.451163 1.429980 2.453136 3.718144 32 H 12.506585 13.756783 13.976607 12.974865 11.645940 33 H 9.523768 10.875034 11.434051 10.742531 9.373628 34 H 8.959956 10.240954 10.620412 9.793990 8.448550 35 H 11.173773 12.197829 12.110915 10.976673 9.833397 36 H 6.257017 7.328222 7.315955 6.221863 4.922991 37 H 2.889082 4.222970 5.271843 5.309148 4.319076 38 H 1.084639 2.129568 3.386369 3.876464 3.408607 39 H 2.148019 1.084435 2.158423 3.411169 3.875673 40 H 3.876529 3.411091 2.158819 1.084591 2.148007 41 H 3.396646 3.875329 3.396993 2.146451 1.084142 42 H 8.312870 9.462511 9.571991 8.551604 7.265145 43 H 7.714783 8.964558 9.322496 8.511463 7.186625 31 32 33 34 35 31 C 0.000000 32 H 15.336316 0.000000 33 H 12.852522 4.164724 0.000000 34 H 12.007009 5.227975 3.859046 0.000000 35 H 13.316627 6.175845 7.359139 4.266135 0.000000 36 H 8.632957 6.801004 5.439492 4.512276 5.830695 37 H 6.603972 10.704590 7.233413 6.994557 10.085974 38 H 4.578830 12.506909 9.253282 8.874334 11.453462 39 H 2.672994 14.641577 11.592012 11.053710 13.164244 40 H 2.675687 13.317168 11.371740 10.310887 11.096410 41 H 4.596650 10.898621 8.945905 7.898197 8.974343 42 H 10.894760 4.586016 3.833287 4.531005 6.147096 43 H 10.696690 5.132052 2.763789 4.513735 7.250742 36 37 38 39 40 36 H 0.000000 37 H 5.541785 0.000000 38 H 6.614003 2.217523 0.000000 39 H 8.329989 4.665464 2.451830 0.000000 40 H 6.544011 6.334309 4.961005 4.305877 0.000000 41 H 4.112149 4.802415 4.302584 4.959761 2.479378 42 H 2.678939 7.081664 8.486279 10.395718 8.888323 43 H 3.316437 6.049711 7.677403 9.786822 9.042431 41 42 43 41 H 0.000000 42 H 6.525225 0.000000 43 H 6.673768 1.782281 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149779 0.0583448 0.0552109 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4232918708 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-76523.chk" B after Tr= -0.000027 0.000016 -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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 947 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2732 1731. Error on total polarization charges = 0.00859 SCF Done: E(RAPF) = -1753.54146661 A.U. after 5 cycles NFock= 5 Conv=0.40D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000419 0.000000028 0.000000053 2 9 -0.000001172 -0.000000421 0.000000554 3 9 -0.000000729 0.000000024 -0.000000246 4 8 -0.000000233 0.000000004 -0.000000064 5 1 -0.000000228 -0.000000100 0.000000135 6 7 -0.000000980 0.000000170 -0.000000614 7 7 -0.000001019 0.000000169 -0.000000611 8 7 -0.000000698 0.000000182 -0.000000555 9 7 0.000000383 0.000000034 0.000000059 10 7 0.000001808 0.000000025 0.000000444 11 6 -0.000001181 0.000000139 -0.000000647 12 6 -0.000000716 0.000000166 -0.000000557 13 6 -0.000000447 0.000000174 -0.000000498 14 6 -0.000000352 0.000000027 -0.000000176 15 6 -0.000000669 -0.000000097 0.000000012 16 6 -0.000000777 -0.000000213 0.000000226 17 6 -0.000001055 -0.000000306 0.000000360 18 6 -0.000001198 -0.000000288 0.000000336 19 6 -0.000001098 -0.000000261 0.000000119 20 6 -0.000000831 -0.000000072 -0.000000036 21 6 -0.000000119 0.000000046 -0.000000097 22 6 0.000000190 0.000000004 0.000000003 23 6 0.000000752 0.000000029 0.000000157 24 6 0.000000699 0.000000012 0.000000144 25 6 0.000000932 0.000000026 0.000000203 26 6 0.000001257 0.000000042 0.000000275 27 6 0.000001482 0.000000023 0.000000325 28 6 0.000001388 0.000000027 0.000000331 29 6 0.000001070 0.000000019 0.000000254 30 6 0.000000843 0.000000021 0.000000204 31 6 0.000001612 0.000000030 0.000000404 32 1 -0.000001432 0.000000150 -0.000000704 33 1 -0.000000479 0.000000176 -0.000000505 34 1 -0.000000679 -0.000000213 0.000000248 35 1 -0.000001396 -0.000000415 0.000000473 36 1 -0.000000207 0.000000037 -0.000000123 37 1 0.000000971 0.000000030 0.000000209 38 1 0.000001337 0.000000047 0.000000275 39 1 0.000001734 0.000000046 0.000000385 40 1 0.000000990 0.000000010 0.000000262 41 1 0.000000592 0.000000008 0.000000152 42 1 -0.000000532 0.000000205 -0.000000572 43 1 -0.000000233 0.000000255 -0.000000595 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001808 RMS 0.000000603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000033 RMS 0.000000008 Search for a local minimum. Step number 76 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 76 DE= -1.59D-11 DEPred=-1.13D-12 R= 1.41D+01 Trust test= 1.41D+01 RLast= 6.16D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00055 0.00319 0.00479 0.00583 0.00846 Eigenvalues --- 0.01191 0.01511 0.01534 0.01698 0.01787 Eigenvalues --- 0.01820 0.01882 0.01910 0.02027 0.02064 Eigenvalues --- 0.02066 0.02092 0.02127 0.02132 0.02169 Eigenvalues --- 0.02171 0.02179 0.02201 0.02209 0.02250 Eigenvalues --- 0.02306 0.02378 0.02418 0.02471 0.02515 Eigenvalues --- 0.02534 0.03937 0.04708 0.04799 0.05493 Eigenvalues --- 0.05864 0.06258 0.06557 0.07218 0.07372 Eigenvalues --- 0.07714 0.08354 0.09420 0.12124 0.12684 Eigenvalues --- 0.15154 0.15724 0.15850 0.15909 0.15958 Eigenvalues --- 0.15992 0.16005 0.16006 0.16036 0.16093 Eigenvalues --- 0.16241 0.16612 0.18800 0.20779 0.22037 Eigenvalues --- 0.22669 0.22952 0.23112 0.23562 0.23751 Eigenvalues --- 0.23897 0.24287 0.24471 0.24775 0.24952 Eigenvalues --- 0.25050 0.25200 0.25474 0.25815 0.26150 Eigenvalues --- 0.27323 0.28590 0.31801 0.33302 0.34249 Eigenvalues --- 0.34398 0.34724 0.34966 0.35213 0.35324 Eigenvalues --- 0.35357 0.35384 0.35446 0.35561 0.35754 Eigenvalues --- 0.35840 0.35954 0.36410 0.36763 0.39749 Eigenvalues --- 0.40292 0.40831 0.41345 0.41784 0.42405 Eigenvalues --- 0.42958 0.43673 0.44583 0.45512 0.45613 Eigenvalues --- 0.46324 0.46487 0.46731 0.46908 0.48792 Eigenvalues --- 0.49256 0.50392 0.51479 0.51760 0.52173 Eigenvalues --- 0.53308 0.54251 0.54446 0.55759 0.56848 Eigenvalues --- 0.59835 0.66201 1.26434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-1.53455791D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.47646986D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003317 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35171 -0.00000 0.00000 -0.00000 -0.00000 3.35171 R2 3.19143 0.00000 0.00000 0.00000 0.00000 3.19143 R3 2.54395 -0.00000 0.00000 -0.00000 -0.00000 2.54395 R4 2.58843 -0.00000 0.00000 -0.00000 -0.00000 2.58843 R5 1.82716 0.00000 0.00000 0.00000 0.00000 1.82716 R6 2.66266 0.00000 0.00000 -0.00000 -0.00000 2.66266 R7 2.56906 -0.00000 0.00000 -0.00000 -0.00000 2.56906 R8 2.49480 -0.00000 0.00000 -0.00000 -0.00000 2.49480 R9 2.55550 -0.00000 0.00000 -0.00000 -0.00000 2.55550 R10 2.49586 0.00000 0.00000 0.00000 0.00000 2.49586 R11 2.54658 0.00000 0.00000 0.00000 0.00000 2.54658 R12 2.72388 -0.00000 0.00000 -0.00000 -0.00000 2.72388 R13 2.53409 0.00000 0.00000 -0.00000 -0.00000 2.53409 R14 2.53330 0.00000 0.00000 0.00000 0.00000 2.53330 R15 2.19714 -0.00000 0.00000 -0.00000 -0.00000 2.19714 R16 2.04410 -0.00000 0.00000 -0.00000 -0.00000 2.04410 R17 2.04139 0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92773 0.00000 0.00000 -0.00000 -0.00000 2.92773 R19 2.05594 -0.00000 0.00000 -0.00000 -0.00000 2.05594 R20 2.06522 0.00000 0.00000 0.00000 0.00000 2.06522 R21 2.96134 -0.00000 0.00000 0.00000 0.00000 2.96134 R22 2.79193 0.00000 0.00000 0.00000 0.00000 2.79193 R23 2.64311 -0.00000 0.00000 0.00000 0.00000 2.64311 R24 2.63810 0.00000 0.00000 -0.00000 -0.00000 2.63810 R25 2.62214 0.00000 0.00000 0.00000 0.00000 2.62214 R26 2.04746 0.00000 0.00000 0.00000 0.00000 2.04746 R27 2.64087 -0.00000 0.00000 0.00000 0.00000 2.64087 R28 2.60852 -0.00000 0.00000 -0.00000 -0.00000 2.60852 R29 2.05886 -0.00000 0.00000 -0.00000 -0.00000 2.05886 R30 2.58381 -0.00000 0.00000 -0.00000 -0.00000 2.58381 R31 2.61470 0.00000 0.00000 0.00000 0.00000 2.61470 R32 2.05049 0.00000 0.00000 -0.00000 -0.00000 2.05049 R33 2.64925 -0.00000 0.00000 0.00000 0.00000 2.64925 R34 2.04380 -0.00000 0.00000 0.00000 0.00000 2.04380 R35 2.78098 0.00000 0.00000 0.00000 0.00000 2.78098 R36 2.64897 0.00000 0.00000 0.00000 0.00000 2.64897 R37 2.65011 0.00000 0.00000 0.00000 0.00000 2.65011 R38 2.61927 -0.00000 0.00000 -0.00000 -0.00000 2.61927 R39 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R40 2.64884 0.00000 0.00000 0.00000 0.00000 2.64884 R41 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R42 2.64986 0.00000 0.00000 -0.00000 -0.00000 2.64986 R43 2.70227 0.00000 0.00000 -0.00000 -0.00000 2.70227 R44 2.61788 -0.00000 0.00000 -0.00000 -0.00000 2.61788 R45 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R46 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 A1 1.55408 0.00000 0.00000 0.00000 0.00000 1.55408 A2 1.90395 0.00000 0.00000 0.00000 0.00000 1.90395 A3 1.78736 -0.00000 0.00000 0.00000 0.00000 1.78736 A4 1.78522 -0.00000 0.00000 -0.00000 -0.00000 1.78522 A5 1.91534 0.00000 0.00000 0.00000 0.00000 1.91534 A6 2.11169 -0.00000 0.00000 -0.00000 -0.00000 2.11169 A7 2.25562 0.00000 0.00000 0.00000 0.00000 2.25562 A8 1.95879 0.00000 0.00000 0.00000 0.00000 1.95879 A9 2.01111 0.00000 0.00000 0.00000 0.00000 2.01111 A10 2.15108 -0.00000 0.00000 0.00000 0.00000 2.15108 A11 2.12097 -0.00000 0.00000 -0.00000 -0.00000 2.12097 A12 1.92573 -0.00000 0.00000 -0.00000 -0.00000 1.92573 A13 2.21571 -0.00000 0.00000 -0.00000 -0.00000 2.21571 A14 2.14175 0.00000 0.00000 0.00000 0.00000 2.14175 A15 1.96064 0.00000 0.00000 -0.00000 -0.00000 1.96064 A16 1.87779 -0.00000 0.00000 -0.00000 -0.00000 1.87779 A17 1.90825 0.00000 0.00000 0.00000 0.00000 1.90825 A18 1.92050 -0.00000 0.00000 -0.00000 -0.00000 1.92050 A19 1.88329 0.00000 0.00000 0.00000 0.00000 1.88329 A20 1.91325 -0.00000 0.00000 0.00000 0.00000 1.91325 A21 1.83657 0.00000 0.00000 0.00000 0.00000 1.83657 A22 1.95189 -0.00000 0.00000 0.00000 0.00000 1.95189 A23 1.95713 -0.00000 0.00000 0.00000 0.00000 1.95713 A24 1.93242 0.00000 0.00000 -0.00000 -0.00000 1.93242 A25 1.93987 -0.00000 0.00000 0.00000 0.00000 1.93987 A26 1.84811 0.00000 0.00000 -0.00000 -0.00000 1.84811 A27 2.09260 -0.00000 0.00000 -0.00000 -0.00000 2.09260 A28 2.12556 0.00000 0.00000 0.00000 0.00000 2.12556 A29 2.06365 -0.00000 0.00000 0.00000 0.00000 2.06365 A30 2.07796 -0.00000 0.00000 -0.00000 -0.00000 2.07796 A31 2.13509 0.00000 0.00000 0.00000 0.00000 2.13509 A32 2.06842 -0.00000 0.00000 -0.00000 -0.00000 2.06842 A33 2.06561 -0.00000 0.00000 -0.00000 -0.00000 2.06561 A34 2.09008 0.00000 0.00000 0.00000 0.00000 2.09008 A35 2.12604 -0.00000 0.00000 0.00000 0.00000 2.12604 A36 2.06471 -0.00000 0.00000 -0.00000 -0.00000 2.06471 A37 2.06921 0.00000 0.00000 0.00000 0.00000 2.06921 A38 2.14753 0.00000 0.00000 -0.00000 -0.00000 2.14753 A39 2.09941 0.00000 0.00000 0.00000 0.00000 2.09941 A40 2.05638 0.00000 0.00000 0.00000 0.00000 2.05638 A41 2.09590 0.00000 0.00000 0.00000 0.00000 2.09590 A42 2.13015 -0.00000 0.00000 -0.00000 -0.00000 2.13015 A43 2.23128 -0.00000 0.00000 0.00000 0.00000 2.23128 A44 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 A45 2.00983 -0.00000 0.00000 -0.00000 -0.00000 2.00983 A46 1.96597 -0.00000 0.00000 -0.00000 -0.00000 1.96597 A47 2.19053 0.00000 0.00000 0.00000 0.00000 2.19053 A48 2.12545 -0.00000 0.00000 -0.00000 -0.00000 2.12545 A49 1.94827 0.00000 0.00000 0.00000 0.00000 1.94827 A50 2.09913 0.00000 0.00000 -0.00000 -0.00000 2.09913 A51 2.23575 -0.00000 0.00000 0.00000 0.00000 2.23575 A52 1.99761 -0.00000 0.00000 -0.00000 -0.00000 1.99761 A53 2.09658 -0.00000 0.00000 -0.00000 -0.00000 2.09658 A54 2.18894 0.00000 0.00000 0.00000 0.00000 2.18894 A55 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A56 2.08081 0.00000 0.00000 -0.00000 -0.00000 2.08081 A57 2.07910 -0.00000 0.00000 -0.00000 -0.00000 2.07910 A58 2.10587 0.00000 0.00000 0.00000 0.00000 2.10587 A59 2.10805 0.00000 0.00000 0.00000 0.00000 2.10805 A60 2.06926 -0.00000 0.00000 -0.00000 -0.00000 2.06926 A61 2.08989 -0.00000 0.00000 0.00000 0.00000 2.08989 A62 2.09968 0.00000 0.00000 -0.00000 -0.00000 2.09968 A63 2.09362 -0.00000 0.00000 -0.00000 -0.00000 2.09362 A64 2.09562 -0.00000 0.00000 -0.00000 -0.00000 2.09562 A65 2.09272 0.00000 0.00000 0.00000 0.00000 2.09272 A66 2.09484 -0.00000 0.00000 0.00000 0.00000 2.09485 A67 2.08939 -0.00000 0.00000 0.00000 0.00000 2.08939 A68 2.09326 -0.00000 0.00000 -0.00000 -0.00000 2.09326 A69 2.10054 0.00000 0.00000 -0.00000 -0.00000 2.10054 A70 2.10651 0.00000 0.00000 0.00000 0.00000 2.10651 A71 2.07810 0.00000 0.00000 -0.00000 -0.00000 2.07810 A72 2.09858 -0.00000 0.00000 -0.00000 -0.00000 2.09858 A73 3.14117 0.00000 0.00000 -0.00000 -0.00000 3.14116 A74 3.14139 0.00000 0.00000 0.00000 0.00000 3.14140 D1 -0.00601 0.00000 0.00000 0.00000 0.00000 -0.00601 D2 3.08279 0.00000 0.00000 0.00000 0.00000 3.08279 D3 0.00033 -0.00000 0.00000 0.00000 0.00000 0.00033 D4 3.13427 -0.00000 0.00000 0.00000 0.00000 3.13428 D5 -2.88654 -0.00000 0.00000 0.00000 0.00000 -2.88653 D6 -0.78743 0.00000 0.00000 0.00000 0.00000 -0.78743 D7 1.28560 0.00000 0.00000 0.00000 0.00000 1.28560 D8 0.00247 0.00000 0.00000 0.00000 0.00000 0.00247 D9 3.13680 0.00000 0.00000 0.00000 0.00000 3.13680 D10 -0.00473 -0.00000 0.00000 -0.00000 -0.00000 -0.00473 D11 3.13787 0.00000 0.00000 0.00000 0.00000 3.13787 D12 -0.00371 -0.00000 0.00000 -0.00000 -0.00000 -0.00371 D13 -3.11325 -0.00000 0.00000 0.00000 0.00000 -3.11325 D14 0.00075 -0.00000 0.00000 -0.00000 -0.00000 0.00075 D15 -3.13372 0.00000 0.00000 0.00000 0.00000 -3.13372 D16 0.00561 0.00000 0.00000 0.00000 0.00000 0.00561 D17 -3.13694 -0.00000 0.00000 -0.00000 -0.00000 -3.13694 D18 3.11173 0.00000 0.00000 -0.00000 -0.00000 3.11173 D19 -0.03082 -0.00000 0.00000 -0.00000 -0.00000 -0.03082 D20 1.78400 -0.00000 0.00000 0.00000 0.00000 1.78401 D21 -0.33228 0.00000 0.00000 0.00000 0.00000 -0.33228 D22 -2.40893 -0.00000 0.00000 0.00000 0.00000 -2.40893 D23 -1.31864 -0.00000 0.00000 0.00000 0.00000 -1.31864 D24 2.84826 0.00000 0.00000 0.00000 0.00000 2.84826 D25 0.77161 0.00000 0.00000 0.00000 0.00000 0.77161 D26 0.01023 -0.00000 0.00000 -0.00000 -0.00000 0.01022 D27 -3.08082 -0.00000 0.00000 -0.00000 -0.00000 -3.08082 D28 -0.01016 0.00000 0.00000 0.00000 0.00000 -0.01016 D29 3.14140 0.00000 0.00000 -0.00000 -0.00000 3.14140 D30 1.13872 0.00000 0.00000 0.00000 0.00000 1.13873 D31 -0.97318 0.00000 0.00000 0.00000 0.00000 -0.97318 D32 -3.02214 0.00000 0.00000 0.00000 0.00000 -3.02213 D33 -3.05283 -0.00000 0.00000 0.00000 0.00000 -3.05283 D34 1.11845 0.00000 0.00000 0.00000 0.00000 1.11845 D35 -0.93050 -0.00000 0.00000 0.00000 0.00000 -0.93050 D36 -0.96598 -0.00000 0.00000 0.00000 0.00000 -0.96598 D37 -3.07789 0.00000 0.00000 0.00000 0.00000 -3.07789 D38 1.15634 -0.00000 0.00000 0.00000 0.00000 1.15634 D39 -0.04641 -0.00000 0.00000 0.00000 0.00000 -0.04641 D40 -3.13060 -0.00000 0.00000 0.00000 0.00000 -3.13060 D41 1.99573 0.00000 0.00000 0.00000 0.00000 1.99573 D42 -1.08846 -0.00000 0.00000 0.00000 0.00000 -1.08846 D43 -2.18300 0.00000 0.00000 0.00000 0.00000 -2.18300 D44 1.01599 -0.00000 0.00000 0.00000 0.00000 1.01599 D45 0.10692 -0.00000 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-0.00000 -0.00000 -3.11008 D64 0.09293 -0.00000 0.00000 -0.00000 -0.00000 0.09293 D65 0.09039 0.00000 0.00000 -0.00000 -0.00000 0.09039 D66 -2.98977 0.00000 0.00000 0.00000 0.00000 -2.98977 D67 -0.03950 -0.00000 0.00000 -0.00000 -0.00000 -0.03950 D68 3.03772 -0.00000 0.00000 -0.00000 -0.00000 3.03772 D69 3.05696 0.00000 0.00000 0.00000 0.00000 3.05696 D70 -0.04207 -0.00000 0.00000 0.00000 0.00000 -0.04207 D71 0.07943 -0.00000 0.00000 0.00000 0.00000 0.07943 D72 -3.11948 -0.00000 0.00000 0.00000 0.00000 -3.11948 D73 -3.07084 -0.00000 0.00000 0.00000 0.00000 -3.07084 D74 0.01343 -0.00000 0.00000 0.00000 0.00000 0.01344 D75 0.00548 0.00000 0.00000 -0.00000 -0.00000 0.00547 D76 3.13649 0.00000 0.00000 0.00000 0.00000 3.13649 D77 -3.12772 0.00000 0.00000 -0.00001 -0.00001 -3.12772 D78 0.00329 -0.00000 0.00000 -0.00000 -0.00000 0.00329 D79 -3.07990 -0.00000 0.00000 -0.00005 -0.00005 -3.07995 D80 0.06170 -0.00000 0.00000 -0.00005 -0.00005 0.06165 D81 0.07283 -0.00000 0.00000 -0.00005 -0.00005 0.07277 D82 -3.06876 -0.00000 0.00000 -0.00005 -0.00005 -3.06881 D83 -3.13895 0.00000 0.00000 -0.00000 -0.00000 -3.13895 D84 0.00805 -0.00000 0.00000 -0.00000 -0.00000 0.00805 D85 0.00263 0.00000 0.00000 -0.00000 -0.00000 0.00263 D86 -3.13355 -0.00000 0.00000 -0.00001 -0.00001 -3.13356 D87 3.13923 0.00000 0.00000 0.00000 0.00000 3.13923 D88 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D89 -0.00236 0.00000 0.00000 0.00000 0.00000 -0.00236 D90 3.14038 -0.00000 0.00000 0.00000 0.00000 3.14038 D91 -0.00097 -0.00000 0.00000 0.00000 0.00000 -0.00097 D92 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D93 3.13533 0.00000 0.00000 0.00000 0.00000 3.13534 D94 -0.00445 0.00000 0.00000 0.00000 0.00000 -0.00444 D95 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D96 3.14129 0.00000 0.00000 -0.00000 -0.00000 3.14129 D97 3.13878 0.00000 0.00000 0.00000 0.00000 3.13878 D98 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D99 0.00127 0.00000 0.00000 -0.00000 -0.00000 0.00127 D100 -3.14101 0.00000 0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D102 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D103 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D104 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14086 D105 -3.14048 -0.00000 0.00000 -0.00000 -0.00000 -3.14048 D106 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00004 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 0.000033 0.000004 NO Predicted change in Energy=-3.296954D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189143 5.348774 7.722805 2 9 0 -0.345438 7.423350 1.452418 3 9 0 2.948258 10.165692 4.809970 4 8 0 2.718553 5.927426 5.037922 5 1 0 1.770821 5.741459 4.992161 6 7 0 5.181582 6.079643 1.631557 7 7 0 4.919063 8.144144 2.521556 8 7 0 4.750293 7.192615 3.467521 9 7 0 1.878819 7.720681 8.749004 10 7 0 -0.095707 9.158468 15.950897 11 6 0 5.175227 7.425991 1.443122 12 6 0 4.906190 5.971976 2.918211 13 6 0 4.411843 7.545800 4.823394 14 6 0 2.910789 7.319998 5.133462 15 6 0 2.010850 8.103646 4.117719 16 6 0 1.194630 7.402357 3.224263 17 6 0 0.434499 8.112676 2.306107 18 6 0 0.408990 9.509885 2.294829 19 6 0 1.248537 10.186693 3.156518 20 6 0 2.045470 9.496285 4.026995 21 6 0 2.558673 7.840119 6.470725 22 6 0 2.200628 7.117793 7.595230 23 6 0 1.755494 5.497122 9.348260 24 6 0 1.636430 6.840595 9.730745 25 6 0 1.267197 7.315451 11.073829 26 6 0 1.078044 6.427458 12.141851 27 6 0 0.727380 6.897144 13.397873 28 6 0 0.560992 8.273579 13.604075 29 6 0 0.750053 9.170873 12.543220 30 6 0 1.100107 8.690666 11.291826 31 6 0 0.198891 8.761905 14.898394 32 1 0 5.370839 7.891896 0.486710 33 1 0 4.811341 5.059007 3.487814 34 1 0 1.176824 6.319818 3.183107 35 1 0 -0.311586 10.012452 1.650462 36 1 0 2.570867 8.917493 6.599152 37 1 0 1.598839 4.614574 9.953468 38 1 0 1.207531 5.359280 12.005219 39 1 0 0.583253 6.205095 14.220245 40 1 0 0.621262 10.235513 12.705364 41 1 0 1.247740 9.376702 10.465435 42 1 0 4.667943 8.593812 4.963851 43 1 0 4.993844 6.930092 5.513714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.074300 0.000000 3 F 5.680102 5.444449 0.000000 4 O 2.797089 4.947895 4.250603 0.000000 5 H 2.790271 4.453884 4.581854 0.966889 0.000000 6 N 6.825845 5.690833 5.637893 4.206306 4.800138 7 N 6.505348 5.420108 3.634222 4.011008 4.667785 8 N 5.297800 5.484556 3.726753 2.862662 3.647964 9 N 2.602946 7.633865 4.757916 4.206310 4.247688 10 N 9.350712 14.604071 11.593122 11.724023 11.629865 11 C 7.257131 5.520674 4.878629 4.604730 5.198395 12 C 5.554714 5.642218 4.999950 3.046460 3.766291 13 C 4.263086 5.831826 3.001016 2.352103 3.202987 14 C 3.333346 4.915666 2.864267 1.409021 1.952250 15 C 4.540677 3.621978 2.368539 2.466485 2.530255 16 C 5.044119 2.347698 3.636715 2.790541 2.493199 17 C 6.329182 1.346201 4.099170 4.177922 3.824044 18 C 7.067299 2.373278 3.633718 5.068793 4.830241 19 C 6.718718 3.616736 2.371370 4.882825 4.837610 20 C 5.557113 4.079454 1.369738 3.769850 3.886605 21 C 2.812660 5.812999 2.884124 2.395178 2.685374 22 C 1.773651 6.656572 4.195987 2.867934 2.975735 23 C 1.688834 8.394557 6.619237 4.437528 4.362973 24 C 2.561805 8.532180 6.082038 4.901781 4.866245 25 C 3.993390 9.756218 7.084192 6.361228 6.302204 26 C 4.682528 10.829685 8.439702 7.308017 7.215857 27 C 6.061402 12.005070 9.453453 8.648347 8.548705 28 C 6.767178 12.215042 9.306740 9.139939 9.057614 29 C 6.317897 11.280949 8.100921 8.409782 8.355916 30 C 5.009207 10.025449 6.899697 7.026107 6.988094 31 C 8.191437 13.523398 10.550163 10.564652 10.475090 32 H 8.303717 5.816180 5.452488 5.622036 6.154965 33 H 4.989492 6.027050 5.594409 2.745314 3.460284 34 H 4.751482 2.555454 4.536012 2.443612 1.989977 35 H 8.054619 2.596886 4.542308 6.110979 5.809024 36 H 3.760860 6.101325 2.213955 3.376352 3.648244 37 H 2.421439 9.161729 7.687094 5.209600 5.090581 38 H 4.393489 10.864332 8.826287 7.151867 7.046016 39 H 6.747510 12.859394 10.480117 9.431419 9.315729 40 H 7.152927 11.639225 8.231465 9.041455 9.000639 41 H 4.963110 9.358860 5.958066 6.596869 6.591307 42 H 4.928138 6.231704 2.334910 3.303820 4.065715 43 H 3.904740 6.726467 3.892144 2.531534 3.474585 6 7 8 9 10 6 N 0.000000 7 N 2.263444 0.000000 8 N 2.189859 1.352310 0.000000 9 N 8.016190 6.942876 6.034756 0.000000 10 N 15.568316 14.370942 13.534510 7.604817 0.000000 11 C 1.359486 1.320751 2.081640 8.020540 15.532539 12 C 1.320194 2.208125 1.347593 6.798610 14.318646 13 C 3.595822 2.431820 1.441415 4.675170 12.113631 14 C 4.354115 3.396238 2.485027 3.781224 11.376990 15 C 4.509005 3.317692 2.959270 4.648967 12.065419 16 C 4.492446 3.862052 3.570141 5.576039 12.911859 17 C 5.207977 4.489846 4.563055 6.614427 13.695076 18 C 5.914738 4.717777 5.058840 6.856970 13.669909 19 C 5.887462 4.248287 4.617740 6.144459 12.905827 20 C 5.219843 3.514565 3.596662 5.047565 12.119332 21 C 5.778968 4.610836 3.773816 2.380552 9.932646 22 C 6.747536 5.846833 4.852254 1.340981 8.902510 23 C 8.463150 7.976138 6.813707 2.306193 7.773495 24 C 8.873781 8.027909 7.003430 1.340566 6.860257 25 C 10.295928 9.336180 8.366778 2.437848 5.388878 26 C 11.288325 10.500025 9.450655 3.718208 4.831660 27 C 12.607713 11.722606 10.718350 4.859630 3.508417 28 C 13.019385 11.909314 11.021272 5.061035 2.592654 29 C 12.176146 10.902687 10.113542 4.215832 3.511086 30 C 10.807251 9.581271 8.762863 2.830761 4.832779 31 C 14.423270 13.260761 12.403338 6.459203 1.162675 32 H 2.151918 2.099601 3.123988 8.971567 16.450787 33 H 2.150458 3.234708 2.134578 6.585159 14.007610 34 H 4.301520 4.215468 3.689492 5.782251 13.141299 35 H 6.755904 5.622195 6.072546 7.774278 14.327538 36 H 6.288579 4.768531 4.187149 2.556004 9.727478 37 H 9.178054 8.872152 7.658033 3.343205 7.712821 38 H 11.132155 10.557974 9.423618 4.077962 5.630332 39 H 13.402815 12.626104 11.574130 5.823226 3.489779 40 H 12.676631 11.249661 10.566261 4.853722 3.493932 41 H 10.216805 8.837592 8.124586 2.467144 5.651794 42 H 4.205836 2.496010 2.051618 4.782150 11.988594 43 H 3.978650 3.229943 2.077292 4.560210 11.823873 11 12 13 14 15 11 C 0.000000 12 C 2.088643 0.000000 13 C 3.467470 2.520123 0.000000 14 C 4.330996 3.272021 1.549288 0.000000 15 C 4.198329 3.790228 2.563969 1.567075 0.000000 16 C 4.360984 3.989403 3.595588 2.568467 1.398672 17 C 4.867318 4.995326 4.741028 3.841130 2.401438 18 C 5.271152 5.755885 5.125828 4.371778 2.804710 19 C 5.096675 5.585611 4.445143 3.858669 2.417460 20 C 4.556084 4.672673 3.168338 2.590226 1.396021 21 C 5.682838 4.649854 2.496911 1.477425 2.430266 22 C 6.840443 5.523356 3.571517 2.570120 3.619531 23 C 8.826455 7.176204 5.632733 4.735199 5.849592 24 C 9.030530 7.606343 5.681754 4.794667 5.765548 25 C 10.394010 9.031130 7.000701 6.163553 7.040010 26 C 11.499860 9.996885 8.119404 7.298843 8.250238 27 C 12.766327 11.319969 9.355091 8.558421 9.445856 28 C 13.034506 11.762900 9.615564 8.842067 9.598016 29 C 12.076380 10.961169 8.697430 7.937193 8.585898 30 C 10.733265 9.591401 7.356557 6.563745 7.255471 31 C 14.408086 13.170693 10.987880 10.236571 10.951687 32 H 1.081690 3.132760 4.454916 5.288781 4.951624 33 H 3.148936 1.080258 2.850879 3.381174 4.184418 34 H 4.498711 3.754908 3.828697 2.794795 2.179711 35 H 6.069423 6.719957 6.201827 5.455666 3.889038 36 H 5.965896 5.261096 2.902422 2.194490 2.670857 37 H 9.649902 7.891511 6.543909 5.680932 6.811706 38 H 11.470476 9.830015 8.162543 7.346193 8.389847 39 H 13.632010 12.102814 10.235058 9.446167 10.378032 40 H 12.468765 11.503335 9.150329 8.430650 8.956755 41 H 10.031578 9.051906 6.722825 5.951949 6.518934 42 H 3.743885 3.333981 1.087955 2.176915 2.831315 43 H 4.104697 2.768087 1.092869 2.153076 3.496324 16 17 18 19 20 16 C 0.000000 17 C 1.387574 0.000000 18 C 2.433671 1.397488 0.000000 19 C 2.785681 2.384828 1.380368 0.000000 20 C 2.398508 2.733324 2.382992 1.367295 0.000000 21 C 3.548487 4.682995 4.984713 4.266946 2.996344 22 C 4.494258 5.664259 6.084926 5.479670 4.291107 23 C 6.437998 7.627455 8.225949 7.783749 6.662826 24 C 6.545614 7.628111 7.995284 7.386967 6.304980 25 C 7.850383 8.843185 9.089715 8.421888 7.417522 26 C 8.971476 9.999798 10.339866 9.741515 8.729519 27 C 10.196857 11.162015 11.410757 10.769312 9.813575 28 C 10.435565 11.299822 11.377636 10.643503 9.768272 29 C 9.495696 10.296497 10.259668 9.454658 8.620330 30 C 8.170327 9.028857 9.060614 8.273050 7.370245 31 C 11.795134 12.611214 12.627489 11.874486 11.051538 32 H 5.017426 5.265586 5.523326 5.421009 5.115248 33 H 4.317563 5.466084 6.372930 6.252719 5.256444 34 H 1.083467 2.129439 3.399285 3.867631 3.399505 35 H 3.399726 2.143750 1.089501 2.175443 3.386747 36 H 3.947092 4.862308 4.853024 3.900148 2.688314 37 H 7.295020 8.489672 9.167037 8.796007 7.691142 38 H 9.015515 10.111951 10.590415 10.079936 9.026019 39 H 11.077853 12.066801 12.376088 11.777172 10.810752 40 H 9.911952 10.615360 10.437952 9.569551 8.825470 41 H 7.505692 8.296611 8.214624 7.353662 6.488773 42 H 4.063205 5.021667 5.108968 4.182829 2.927375 43 H 4.460790 5.698673 6.167451 5.494465 4.181937 21 22 23 24 25 21 C 0.000000 22 C 1.383641 0.000000 23 C 3.796701 2.428545 0.000000 24 C 3.532324 2.226114 1.401924 0.000000 25 C 4.809549 3.607079 2.553888 1.471631 0.000000 26 C 6.029059 4.733764 3.021360 2.509165 1.401777 27 C 7.226909 5.990811 4.406410 3.778544 2.422305 28 C 7.420465 6.334861 5.219915 4.267633 2.796226 29 C 6.474351 5.549947 4.971431 3.758440 2.422630 30 C 5.108215 4.165321 3.795484 2.479390 1.402376 31 C 8.800220 7.748952 6.624637 5.697591 4.226204 32 H 6.612063 7.821798 9.865734 10.025129 11.369224 33 H 4.659061 5.284438 6.623818 7.226915 8.671801 34 H 3.876758 4.599106 6.246663 6.584377 7.953801 35 H 6.016008 7.073227 9.160629 8.896427 9.928053 36 H 1.085070 2.090016 4.463335 3.872151 4.928370 37 H 4.843028 3.491353 1.081531 2.237451 2.942776 38 H 6.213757 4.850425 2.716376 2.747996 2.167407 39 H 8.162760 6.880389 5.060792 4.654960 3.405965 40 H 6.954294 6.190965 5.916839 4.626488 3.406744 41 H 4.476309 3.774750 4.069033 2.668836 2.149251 42 H 2.699581 3.897490 6.106954 5.914991 7.108524 43 H 2.770212 3.488552 5.219583 5.391065 6.704572 26 27 28 29 30 26 C 0.000000 27 C 1.386059 0.000000 28 C 2.411142 1.401706 0.000000 29 C 2.791952 2.429154 1.402245 0.000000 30 C 2.417672 2.791250 2.410622 1.385324 0.000000 31 C 3.717672 2.451163 1.429980 2.453136 3.718144 32 H 12.506597 13.756793 13.976607 12.974855 11.645931 33 H 9.523787 10.875052 11.434058 10.742527 9.373623 34 H 8.959935 10.240935 10.620405 9.793997 8.448558 35 H 11.173741 12.197797 12.110902 10.976681 9.833407 36 H 6.257020 7.328224 7.315953 6.221857 4.922984 37 H 2.889082 4.222972 5.271847 5.309153 4.319081 38 H 1.084639 2.129567 3.386369 3.876464 3.408607 39 H 2.148019 1.084435 2.158423 3.411169 3.875672 40 H 3.876529 3.411091 2.158819 1.084591 2.148007 41 H 3.396646 3.875329 3.396993 2.146451 1.084142 42 H 8.312890 9.462529 9.571994 8.551590 7.265129 43 H 7.714812 8.964584 9.322503 8.511452 7.186612 31 32 33 34 35 31 C 0.000000 32 H 15.336316 0.000000 33 H 12.852529 4.164723 0.000000 34 H 12.007002 5.227977 3.859042 0.000000 35 H 13.316612 6.175842 7.359135 4.266135 0.000000 36 H 8.632954 6.801002 5.439491 4.512276 5.830695 37 H 6.603976 10.704593 7.233420 6.994551 10.085966 38 H 4.578829 12.506931 9.253313 8.874303 11.453416 39 H 2.672994 14.641593 11.592037 11.053683 13.164200 40 H 2.675687 13.317151 11.371728 10.310902 11.096433 41 H 4.596650 10.898602 8.945889 7.898219 8.974376 42 H 10.894762 4.586015 3.833288 4.531005 6.147097 43 H 10.696697 5.132052 2.763790 4.513735 7.250742 36 37 38 39 40 36 H 0.000000 37 H 5.541785 0.000000 38 H 6.614010 2.217519 0.000000 39 H 8.329992 4.665464 2.451829 0.000000 40 H 6.544002 6.334315 4.961005 4.305877 0.000000 41 H 4.112138 4.802420 4.302584 4.959761 2.479378 42 H 2.678938 7.081667 8.486314 10.395744 8.888297 43 H 3.316437 6.049719 7.677451 9.786859 9.042406 41 42 43 41 H 0.000000 42 H 6.525192 0.000000 43 H 6.673734 1.782281 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149778 0.0583448 0.0552110 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4234225959 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-76523.chk" B after Tr= 0.000047 -0.000027 0.000015 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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1509. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1704 177. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3381. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2849 1378. Error on total polarization charges = 0.00859 SCF Done: E(RAPF) = -1753.54146661 A.U. after 6 cycles NFock= 6 Conv=0.12D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000400 0.000000026 0.000000084 2 9 -0.000001165 -0.000000425 0.000000540 3 9 -0.000000699 0.000000025 -0.000000221 4 8 -0.000000242 -0.000000014 -0.000000090 5 1 -0.000000206 -0.000000088 0.000000150 6 7 -0.000000997 0.000000154 -0.000000637 7 7 -0.000001024 0.000000125 -0.000000636 8 7 -0.000000703 0.000000153 -0.000000552 9 7 0.000000408 0.000000026 0.000000006 10 7 0.000001802 0.000000030 0.000000455 11 6 -0.000001156 0.000000207 -0.000000658 12 6 -0.000000695 0.000000191 -0.000000525 13 6 -0.000000488 0.000000151 -0.000000461 14 6 -0.000000356 0.000000102 -0.000000148 15 6 -0.000000630 -0.000000163 0.000000079 16 6 -0.000000792 -0.000000167 0.000000188 17 6 -0.000001058 -0.000000308 0.000000361 18 6 -0.000001196 -0.000000334 0.000000335 19 6 -0.000001090 -0.000000188 0.000000129 20 6 -0.000000869 -0.000000108 -0.000000078 21 6 -0.000000128 -0.000000027 -0.000000139 22 6 0.000000202 0.000000071 0.000000050 23 6 0.000000754 0.000000028 0.000000112 24 6 0.000000665 0.000000015 0.000000178 25 6 0.000000941 0.000000048 0.000000209 26 6 0.000001271 0.000000023 0.000000247 27 6 0.000001480 0.000000102 0.000000375 28 6 0.000001388 0.000000008 0.000000327 29 6 0.000001041 0.000000013 0.000000304 30 6 0.000000844 -0.000000013 0.000000179 31 6 0.000001628 0.000000011 0.000000356 32 1 -0.000001428 0.000000146 -0.000000716 33 1 -0.000000486 0.000000179 -0.000000487 34 1 -0.000000687 -0.000000206 0.000000271 35 1 -0.000001409 -0.000000423 0.000000473 36 1 -0.000000208 0.000000042 -0.000000133 37 1 0.000000980 0.000000017 0.000000214 38 1 0.000001350 0.000000046 0.000000267 39 1 0.000001741 0.000000050 0.000000377 40 1 0.000000983 -0.000000004 0.000000255 41 1 0.000000583 0.000000009 0.000000137 42 1 -0.000000511 0.000000208 -0.000000580 43 1 -0.000000236 0.000000260 -0.000000594 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001802 RMS 0.000000603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000053 RMS 0.000000014 Search for a local minimum. Step number 77 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 77 DE= -2.23D-11 DEPred=-3.30D-12 R= 6.76D+00 Trust test= 6.76D+00 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00055 0.00316 0.00479 0.00578 0.00841 Eigenvalues --- 0.01193 0.01511 0.01533 0.01697 0.01787 Eigenvalues --- 0.01820 0.01885 0.01911 0.02027 0.02064 Eigenvalues --- 0.02066 0.02088 0.02127 0.02132 0.02169 Eigenvalues --- 0.02171 0.02179 0.02201 0.02208 0.02257 Eigenvalues --- 0.02305 0.02377 0.02417 0.02471 0.02515 Eigenvalues --- 0.02535 0.03941 0.04707 0.04797 0.05492 Eigenvalues --- 0.05851 0.06274 0.06555 0.07212 0.07371 Eigenvalues --- 0.07714 0.08354 0.09415 0.12100 0.12684 Eigenvalues --- 0.15152 0.15725 0.15840 0.15909 0.15958 Eigenvalues --- 0.15991 0.16005 0.16006 0.16035 0.16091 Eigenvalues --- 0.16242 0.16610 0.18787 0.20800 0.22037 Eigenvalues --- 0.22667 0.22950 0.23111 0.23560 0.23753 Eigenvalues --- 0.23896 0.24279 0.24472 0.24761 0.24955 Eigenvalues --- 0.25050 0.25198 0.25472 0.25815 0.26137 Eigenvalues --- 0.27314 0.28591 0.31801 0.33304 0.34248 Eigenvalues --- 0.34397 0.34726 0.34967 0.35213 0.35324 Eigenvalues --- 0.35358 0.35387 0.35447 0.35561 0.35751 Eigenvalues --- 0.35840 0.35955 0.36406 0.36769 0.39754 Eigenvalues --- 0.40270 0.40922 0.41371 0.41806 0.42409 Eigenvalues --- 0.42948 0.43656 0.44581 0.45514 0.45590 Eigenvalues --- 0.46346 0.46486 0.46723 0.46906 0.48790 Eigenvalues --- 0.49277 0.50413 0.51481 0.51787 0.52179 Eigenvalues --- 0.53303 0.54255 0.54484 0.55764 0.56847 Eigenvalues --- 0.59833 0.66211 1.26440 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-2.40895477D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.53434801D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003084 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35171 0.00000 0.00000 0.00000 0.00000 3.35171 R2 3.19143 -0.00000 0.00000 -0.00000 -0.00000 3.19143 R3 2.54395 0.00000 0.00000 0.00000 0.00000 2.54395 R4 2.58843 0.00000 0.00000 0.00000 0.00000 2.58843 R5 1.82716 -0.00000 0.00000 -0.00000 -0.00000 1.82715 R6 2.66266 0.00000 0.00000 0.00000 0.00000 2.66266 R7 2.56906 0.00000 0.00000 0.00000 0.00000 2.56906 R8 2.49480 0.00000 0.00000 0.00000 0.00000 2.49480 R9 2.55550 0.00000 0.00000 0.00000 0.00000 2.55550 R10 2.49586 -0.00000 0.00000 -0.00000 -0.00000 2.49586 R11 2.54658 -0.00000 0.00000 -0.00000 -0.00000 2.54658 R12 2.72388 0.00000 0.00000 0.00000 0.00000 2.72388 R13 2.53409 -0.00000 0.00000 0.00000 0.00000 2.53409 R14 2.53330 0.00000 0.00000 -0.00000 -0.00000 2.53330 R15 2.19714 0.00000 0.00000 0.00000 0.00000 2.19714 R16 2.04410 0.00000 0.00000 0.00000 0.00000 2.04410 R17 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92773 -0.00000 0.00000 -0.00000 -0.00000 2.92773 R19 2.05594 0.00000 0.00000 0.00000 0.00000 2.05594 R20 2.06522 -0.00000 0.00000 -0.00000 -0.00000 2.06522 R21 2.96134 -0.00000 0.00000 -0.00000 -0.00000 2.96134 R22 2.79193 -0.00000 0.00000 -0.00000 -0.00000 2.79193 R23 2.64311 -0.00000 0.00000 -0.00000 -0.00000 2.64311 R24 2.63810 0.00000 0.00000 0.00000 0.00000 2.63810 R25 2.62214 -0.00000 0.00000 -0.00000 -0.00000 2.62214 R26 2.04746 -0.00000 0.00000 -0.00000 -0.00000 2.04746 R27 2.64087 -0.00000 0.00000 -0.00000 -0.00000 2.64087 R28 2.60852 0.00000 0.00000 0.00000 0.00000 2.60852 R29 2.05886 -0.00000 0.00000 0.00000 0.00000 2.05886 R30 2.58381 -0.00000 0.00000 -0.00000 -0.00000 2.58381 R31 2.61470 -0.00000 0.00000 -0.00000 -0.00000 2.61470 R32 2.05049 0.00000 0.00000 0.00000 0.00000 2.05049 R33 2.64925 0.00000 0.00000 -0.00000 -0.00000 2.64925 R34 2.04380 0.00000 0.00000 0.00000 0.00000 2.04380 R35 2.78098 -0.00000 0.00000 -0.00000 -0.00000 2.78098 R36 2.64897 -0.00000 0.00000 -0.00000 -0.00000 2.64897 R37 2.65011 -0.00000 0.00000 -0.00000 -0.00000 2.65011 R38 2.61927 0.00000 0.00000 0.00000 0.00000 2.61927 R39 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R40 2.64884 -0.00000 0.00000 -0.00000 -0.00000 2.64884 R41 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 R42 2.64986 -0.00000 0.00000 -0.00000 -0.00000 2.64986 R43 2.70227 -0.00000 0.00000 -0.00000 -0.00000 2.70227 R44 2.61788 0.00000 0.00000 0.00000 0.00000 2.61788 R45 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R46 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 A1 1.55408 0.00000 0.00000 -0.00000 -0.00000 1.55408 A2 1.90395 -0.00000 0.00000 -0.00000 -0.00000 1.90395 A3 1.78736 0.00000 0.00000 0.00000 0.00000 1.78736 A4 1.78522 0.00000 0.00000 0.00000 0.00000 1.78522 A5 1.91534 -0.00000 0.00000 -0.00000 -0.00000 1.91534 A6 2.11169 0.00000 0.00000 0.00000 0.00000 2.11169 A7 2.25562 -0.00000 0.00000 -0.00000 -0.00000 2.25562 A8 1.95879 -0.00000 0.00000 -0.00000 -0.00000 1.95879 A9 2.01111 -0.00000 0.00000 -0.00000 -0.00000 2.01111 A10 2.15108 0.00000 0.00000 -0.00000 -0.00000 2.15108 A11 2.12097 0.00000 0.00000 0.00000 0.00000 2.12097 A12 1.92573 0.00000 0.00000 0.00000 0.00000 1.92573 A13 2.21571 0.00000 0.00000 0.00000 0.00000 2.21571 A14 2.14175 -0.00000 0.00000 -0.00000 -0.00000 2.14175 A15 1.96064 0.00000 0.00000 0.00000 0.00000 1.96064 A16 1.87779 -0.00000 0.00000 0.00000 0.00000 1.87779 A17 1.90825 -0.00000 0.00000 -0.00000 -0.00000 1.90825 A18 1.92050 0.00000 0.00000 0.00000 0.00000 1.92050 A19 1.88329 -0.00000 0.00000 -0.00000 -0.00000 1.88329 A20 1.91325 -0.00000 0.00000 -0.00000 -0.00000 1.91325 A21 1.83657 -0.00000 0.00000 -0.00000 -0.00000 1.83657 A22 1.95189 0.00000 0.00000 -0.00000 -0.00000 1.95189 A23 1.95713 0.00000 0.00000 -0.00000 -0.00000 1.95713 A24 1.93242 0.00000 0.00000 0.00000 0.00000 1.93242 A25 1.93987 0.00000 0.00000 -0.00000 -0.00000 1.93987 A26 1.84811 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2.04205 A45 2.00983 -0.00000 0.00000 0.00000 0.00000 2.00983 A46 1.96597 0.00000 0.00000 0.00000 0.00000 1.96597 A47 2.19053 -0.00000 0.00000 -0.00000 -0.00000 2.19053 A48 2.12545 0.00000 0.00000 0.00000 0.00000 2.12545 A49 1.94827 -0.00000 0.00000 -0.00000 -0.00000 1.94827 A50 2.09913 -0.00000 0.00000 0.00000 0.00000 2.09913 A51 2.23575 0.00000 0.00000 -0.00000 -0.00000 2.23575 A52 1.99761 -0.00000 0.00000 0.00000 0.00000 1.99761 A53 2.09658 -0.00000 0.00000 0.00000 0.00000 2.09658 A54 2.18894 0.00000 0.00000 -0.00000 -0.00000 2.18894 A55 2.12328 0.00000 0.00000 -0.00000 -0.00000 2.12328 A56 2.08081 -0.00000 0.00000 0.00000 0.00000 2.08081 A57 2.07910 0.00000 0.00000 0.00000 0.00000 2.07910 A58 2.10587 -0.00000 0.00000 -0.00000 -0.00000 2.10587 A59 2.10805 -0.00000 0.00000 -0.00000 -0.00000 2.10805 A60 2.06926 0.00000 0.00000 0.00000 0.00000 2.06926 A61 2.08989 0.00000 0.00000 -0.00000 -0.00000 2.08989 A62 2.09968 -0.00000 0.00000 0.00000 0.00000 2.09968 A63 2.09362 0.00000 0.00000 0.00000 0.00000 2.09362 A64 2.09562 0.00000 0.00000 0.00000 0.00000 2.09562 A65 2.09272 -0.00000 0.00000 -0.00000 -0.00000 2.09272 A66 2.09485 -0.00000 0.00000 -0.00000 -0.00000 2.09484 A67 2.08939 0.00000 0.00000 -0.00000 -0.00000 2.08939 A68 2.09326 0.00000 0.00000 0.00000 0.00000 2.09326 A69 2.10054 -0.00000 0.00000 0.00000 0.00000 2.10054 A70 2.10651 -0.00000 0.00000 -0.00000 -0.00000 2.10651 A71 2.07810 -0.00000 0.00000 0.00000 0.00000 2.07810 A72 2.09858 0.00000 0.00000 0.00000 0.00000 2.09858 A73 3.14116 -0.00000 0.00000 0.00000 0.00000 3.14117 A74 3.14140 0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00601 -0.00000 0.00000 -0.00000 -0.00000 -0.00601 D2 3.08279 -0.00000 0.00000 -0.00000 -0.00000 3.08279 D3 0.00033 0.00000 0.00000 -0.00000 -0.00000 0.00033 D4 3.13428 0.00000 0.00000 -0.00000 -0.00000 3.13427 D5 -2.88653 -0.00000 0.00000 -0.00000 -0.00000 -2.88654 D6 -0.78743 0.00000 0.00000 -0.00000 -0.00000 -0.78743 D7 1.28560 -0.00000 0.00000 -0.00000 -0.00000 1.28560 D8 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0.00000 0.00000 0.00000 0.01023 D27 -3.08082 0.00000 0.00000 0.00000 0.00000 -3.08082 D28 -0.01016 0.00000 0.00000 -0.00000 -0.00000 -0.01016 D29 3.14140 -0.00000 0.00000 0.00000 0.00000 3.14140 D30 1.13873 -0.00000 0.00000 -0.00000 -0.00000 1.13872 D31 -0.97318 -0.00000 0.00000 -0.00000 -0.00000 -0.97318 D32 -3.02213 0.00000 0.00000 -0.00000 -0.00000 -3.02214 D33 -3.05283 -0.00000 0.00000 -0.00000 -0.00000 -3.05283 D34 1.11845 -0.00000 0.00000 -0.00000 -0.00000 1.11845 D35 -0.93050 0.00000 0.00000 -0.00000 -0.00000 -0.93050 D36 -0.96598 0.00000 0.00000 -0.00000 -0.00000 -0.96598 D37 -3.07789 -0.00000 0.00000 -0.00000 -0.00000 -3.07789 D38 1.15634 0.00000 0.00000 -0.00000 -0.00000 1.15634 D39 -0.04641 0.00000 0.00000 -0.00000 -0.00000 -0.04641 D40 -3.13060 0.00000 0.00000 -0.00000 -0.00000 -3.13060 D41 1.99573 -0.00000 0.00000 -0.00000 -0.00000 1.99573 D42 -1.08846 -0.00000 0.00000 -0.00000 -0.00000 -1.08846 D43 -2.18300 0.00000 0.00000 -0.00000 -0.00000 -2.18300 D44 1.01599 0.00000 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-3.13892 D63 -3.11008 0.00000 0.00000 0.00000 0.00000 -3.11008 D64 0.09293 0.00000 0.00000 0.00000 0.00000 0.09294 D65 0.09039 0.00000 0.00000 0.00000 0.00000 0.09039 D66 -2.98977 0.00000 0.00000 0.00000 0.00000 -2.98977 D67 -0.03950 -0.00000 0.00000 -0.00000 -0.00000 -0.03950 D68 3.03772 -0.00000 0.00000 0.00000 0.00000 3.03772 D69 3.05696 -0.00000 0.00000 -0.00000 -0.00000 3.05696 D70 -0.04207 -0.00000 0.00000 -0.00000 -0.00000 -0.04207 D71 0.07943 0.00000 0.00000 -0.00000 -0.00000 0.07943 D72 -3.11948 0.00000 0.00000 -0.00000 -0.00000 -3.11948 D73 -3.07084 0.00000 0.00000 -0.00000 -0.00000 -3.07084 D74 0.01344 0.00000 0.00000 -0.00000 -0.00000 0.01343 D75 0.00547 -0.00000 0.00000 0.00000 0.00000 0.00548 D76 3.13649 -0.00000 0.00000 -0.00000 -0.00000 3.13649 D77 -3.12772 -0.00000 0.00000 0.00001 0.00001 -3.12772 D78 0.00329 0.00000 0.00000 0.00000 0.00000 0.00329 D79 -3.07995 0.00000 0.00000 0.00005 0.00005 -3.07991 D80 0.06165 0.00000 0.00000 0.00005 0.00005 0.06170 D81 0.07277 0.00000 0.00000 0.00005 0.00005 0.07282 D82 -3.06881 0.00000 0.00000 0.00005 0.00005 -3.06876 D83 -3.13895 -0.00000 0.00000 0.00000 0.00000 -3.13895 D84 0.00805 0.00000 0.00000 0.00000 0.00000 0.00805 D85 0.00263 -0.00000 0.00000 0.00000 0.00000 0.00263 D86 -3.13356 0.00000 0.00000 0.00001 0.00001 -3.13355 D87 3.13923 -0.00000 0.00000 -0.00000 -0.00000 3.13923 D88 -0.00122 0.00000 0.00000 -0.00000 -0.00000 -0.00122 D89 -0.00236 -0.00000 0.00000 -0.00000 -0.00000 -0.00236 D90 3.14038 0.00000 0.00000 -0.00000 -0.00000 3.14038 D91 -0.00097 0.00000 0.00000 -0.00000 -0.00000 -0.00097 D92 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D93 3.13534 0.00000 0.00000 -0.00000 -0.00000 3.13533 D94 -0.00444 -0.00000 0.00000 -0.00000 -0.00000 -0.00445 D95 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D96 3.14129 -0.00000 0.00000 0.00000 0.00000 3.14129 D97 3.13878 -0.00000 0.00000 -0.00000 -0.00000 3.13878 D98 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00211 D99 0.00127 -0.00000 0.00000 0.00000 0.00000 0.00127 D100 -3.14101 -0.00000 0.00000 0.00000 0.00000 -3.14101 D101 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D102 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D103 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D104 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D105 -3.14048 0.00000 0.00000 0.00000 0.00000 -3.14048 D106 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000189 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.993038D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189127 5.348775 7.722801 2 9 0 -0.345433 7.423375 1.452408 3 9 0 2.948271 10.165692 4.809973 4 8 0 2.718538 5.927427 5.037919 5 1 0 1.770805 5.741466 4.992158 6 7 0 5.181580 6.079628 1.631563 7 7 0 4.919069 8.144131 2.521560 8 7 0 4.750292 7.192603 3.467525 9 7 0 1.878815 7.720682 8.749004 10 7 0 -0.095700 9.158462 15.950901 11 6 0 5.175233 7.425976 1.443127 12 6 0 4.906184 5.971963 2.918216 13 6 0 4.411840 7.545790 4.823397 14 6 0 2.910783 7.319998 5.133460 15 6 0 2.010852 8.103652 4.117717 16 6 0 1.194630 7.402370 3.224258 17 6 0 0.434506 8.112694 2.306100 18 6 0 0.409005 9.509904 2.294824 19 6 0 1.248555 10.186706 3.156516 20 6 0 2.045481 9.496292 4.026994 21 6 0 2.558668 7.840119 6.470723 22 6 0 2.200620 7.117794 7.595228 23 6 0 1.755482 5.497123 9.348257 24 6 0 1.636425 6.840597 9.730744 25 6 0 1.267196 7.315451 11.073830 26 6 0 1.078098 6.427462 12.141863 27 6 0 0.727436 6.897146 13.397886 28 6 0 0.560995 8.273577 13.604077 29 6 0 0.750002 9.170867 12.543210 30 6 0 1.100054 8.690662 11.291815 31 6 0 0.198896 8.761901 14.898397 32 1 0 5.370849 7.891879 0.486716 33 1 0 4.811329 5.058994 3.487820 34 1 0 1.176817 6.319831 3.183100 35 1 0 -0.311566 10.012476 1.650455 36 1 0 2.570867 8.917493 6.599151 37 1 0 1.598820 4.614576 9.953464 38 1 0 1.207631 5.359287 12.005241 39 1 0 0.583352 6.205100 14.220268 40 1 0 0.621169 10.235504 12.705345 41 1 0 1.247646 9.376695 10.465414 42 1 0 4.667946 8.593800 4.963855 43 1 0 4.993834 6.930078 5.513719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.074305 0.000000 3 F 5.680102 5.444449 0.000000 4 O 2.797089 4.947895 4.250603 0.000000 5 H 2.790271 4.453887 4.581854 0.966889 0.000000 6 N 6.825841 5.690836 5.637896 4.206305 4.800140 7 N 6.505345 5.420106 3.634224 4.011007 4.667786 8 N 5.297796 5.484556 3.726754 2.862661 3.647964 9 N 2.602946 7.633870 4.757917 4.206311 4.247688 10 N 9.350710 14.604082 11.593125 11.724023 11.629865 11 C 7.257128 5.520674 4.878632 4.604728 5.198396 12 C 5.554710 5.642221 4.999952 3.046459 3.766293 13 C 4.263083 5.831826 3.001016 2.352103 3.202988 14 C 3.333346 4.915666 2.864266 1.409021 1.952250 15 C 4.540679 3.621978 2.368539 2.466485 2.530256 16 C 5.044123 2.347698 3.636715 2.790541 2.493201 17 C 6.329186 1.346201 4.099170 4.177922 3.824046 18 C 7.067303 2.373278 3.633718 5.068793 4.830242 19 C 6.718721 3.616736 2.371370 4.882825 4.837611 20 C 5.557114 4.079454 1.369738 3.769850 3.886606 21 C 2.812660 5.813000 2.884123 2.395178 2.685373 22 C 1.773651 6.656576 4.195987 2.867934 2.975734 23 C 1.688834 8.394565 6.619237 4.437528 4.362973 24 C 2.561805 8.532188 6.082038 4.901781 4.866245 25 C 3.993390 9.756227 7.084193 6.361228 6.302204 26 C 4.682527 10.829715 8.439699 7.308017 7.215866 27 C 6.061401 12.005099 9.453452 8.648347 8.548712 28 C 6.767177 12.215053 9.306742 9.139939 9.057614 29 C 6.317896 11.280939 8.100927 8.409782 8.355909 30 C 5.009206 10.025436 6.899702 7.026107 6.988085 31 C 8.191436 13.523408 10.550166 10.564652 10.475090 32 H 8.303714 5.816179 5.452491 5.622035 6.154966 33 H 4.989487 6.027054 5.594410 2.745315 3.460287 34 H 4.751485 2.555454 4.536012 2.443612 1.989980 35 H 8.054624 2.596886 4.542308 6.110979 5.809025 36 H 3.760860 6.101324 2.213954 3.376352 3.648243 37 H 2.421439 9.161737 7.687093 5.209600 5.090582 38 H 4.393487 10.864379 8.826280 7.151867 7.046031 39 H 6.747509 12.859436 10.480114 9.431419 9.315741 40 H 7.152926 11.639200 8.231475 9.041455 9.000627 41 H 4.963109 9.358826 5.958075 6.596869 6.591291 42 H 4.928136 6.231703 2.334909 3.303819 4.065715 43 H 3.904734 6.726467 3.892144 2.531535 3.474585 6 7 8 9 10 6 N 0.000000 7 N 2.263444 0.000000 8 N 2.189859 1.352310 0.000000 9 N 8.016189 6.942875 6.034754 0.000000 10 N 15.568313 14.370943 13.534508 7.604818 0.000000 11 C 1.359486 1.320751 2.081640 8.020539 15.532538 12 C 1.320194 2.208125 1.347593 6.798607 14.318642 13 C 3.595822 2.431820 1.441415 4.675167 12.113628 14 C 4.354116 3.396238 2.485027 3.781224 11.376991 15 C 4.509007 3.317692 2.959271 4.648970 12.065424 16 C 4.492448 3.862051 3.570142 5.576042 12.911865 17 C 5.207981 4.489846 4.563056 6.614432 13.695085 18 C 5.914742 4.717777 5.058842 6.856974 13.669920 19 C 5.887466 4.248289 4.617741 6.144462 12.905836 20 C 5.219847 3.514567 3.596663 5.047568 12.119338 21 C 5.778968 4.610836 3.773816 2.380552 9.932647 22 C 6.747534 5.846832 4.852252 1.340981 8.902510 23 C 8.463145 7.976135 6.813702 2.306193 7.773493 24 C 8.873778 8.027907 7.003426 1.340566 6.860256 25 C 10.295925 9.336177 8.366774 2.437849 5.388878 26 C 11.288311 10.500012 9.450639 3.718207 4.831660 27 C 12.607700 11.722595 10.718336 4.859629 3.508417 28 C 13.019382 11.909314 11.021270 5.061035 2.592654 29 C 12.176153 10.902696 10.113550 4.215834 3.511086 30 C 10.807258 9.581281 8.762872 2.830763 4.832779 31 C 14.423267 13.260761 12.403335 6.459203 1.162675 32 H 2.151918 2.099601 3.123988 8.971567 16.450788 33 H 2.150458 3.234708 2.134578 6.585155 14.007604 34 H 4.301522 4.215466 3.689492 5.782254 13.141304 35 H 6.755909 5.622195 6.072547 7.774283 14.327550 36 H 6.288580 4.768532 4.187149 2.556004 9.727480 37 H 9.178050 8.872149 7.658029 3.343205 7.712817 38 H 11.132132 10.557951 9.423591 4.077959 5.630332 39 H 13.402796 12.626087 11.574110 5.823225 3.489778 40 H 12.676644 11.249678 10.566277 4.853724 3.493931 41 H 10.216820 8.837612 8.124606 2.467148 5.651794 42 H 4.205836 2.496011 2.051618 4.782148 11.988593 43 H 3.978649 3.229943 2.077292 4.560205 11.823867 11 12 13 14 15 11 C 0.000000 12 C 2.088643 0.000000 13 C 3.467470 2.520123 0.000000 14 C 4.330996 3.272022 1.549288 0.000000 15 C 4.198330 3.790230 2.563969 1.567075 0.000000 16 C 4.360984 3.989406 3.595588 2.568467 1.398672 17 C 4.867319 4.995329 4.741028 3.841130 2.401438 18 C 5.271154 5.755889 5.125828 4.371778 2.804710 19 C 5.096679 5.585615 4.445143 3.858669 2.417461 20 C 4.556086 4.672676 3.168339 2.590226 1.396021 21 C 5.682838 4.649854 2.496910 1.477425 2.430266 22 C 6.840442 5.523355 3.571515 2.570120 3.619532 23 C 8.826451 7.176198 5.632729 4.735198 5.849595 24 C 9.030527 7.606338 5.681750 4.794667 5.765551 25 C 10.394008 9.031125 7.000697 6.163553 7.040014 26 C 11.499848 9.996869 8.119387 7.298840 8.250247 27 C 12.766316 11.319955 9.355076 8.558419 9.445865 28 C 13.034505 11.762895 9.615561 8.842068 9.598020 29 C 12.076388 10.961174 8.697439 7.937196 8.585897 30 C 10.733273 9.591408 7.356568 6.563748 7.255468 31 C 14.408085 13.170689 10.987878 10.236572 10.951692 32 H 1.081690 3.132760 4.454916 5.288781 4.951625 33 H 3.148936 1.080258 2.850879 3.381175 4.184421 34 H 4.498710 3.754910 3.828697 2.794795 2.179711 35 H 6.069426 6.719961 6.201827 5.455666 3.889038 36 H 5.965898 5.261097 2.902423 2.194490 2.670856 37 H 9.649898 7.891507 6.543905 5.680932 6.811709 38 H 11.470454 9.829989 8.162514 7.346188 8.389859 39 H 13.631993 12.102793 10.235036 9.446164 10.378045 40 H 12.468781 11.503348 9.150347 8.430655 8.956750 41 H 10.031595 9.051922 6.722849 5.951954 6.518925 42 H 3.743885 3.333981 1.087955 2.176915 2.831314 43 H 4.104697 2.768086 1.092869 2.153076 3.496324 16 17 18 19 20 16 C 0.000000 17 C 1.387574 0.000000 18 C 2.433671 1.397488 0.000000 19 C 2.785681 2.384828 1.380368 0.000000 20 C 2.398508 2.733323 2.382992 1.367295 0.000000 21 C 3.548487 4.682996 4.984714 4.266946 2.996344 22 C 4.494261 5.664262 6.084929 5.479672 4.291108 23 C 6.438003 7.627461 8.225955 7.783753 6.662828 24 C 6.545619 7.628118 7.995291 7.386972 6.304982 25 C 7.850388 8.843192 9.089723 8.421894 7.417525 26 C 8.971495 9.999823 10.339890 9.741531 8.729527 27 C 10.196874 11.162038 11.410780 10.769328 9.813583 28 C 10.435571 11.299831 11.377646 10.643511 9.768277 29 C 9.495691 10.296489 10.259661 9.454655 8.620331 30 C 8.170319 9.028847 9.060605 8.273046 7.370244 31 C 11.795141 12.611223 12.627499 11.874495 11.051543 32 H 5.017426 5.265586 5.523328 5.421013 5.115250 33 H 4.317567 5.466088 6.372934 6.252723 5.256447 34 H 1.083467 2.129439 3.399285 3.867631 3.399505 35 H 3.399725 2.143750 1.089501 2.175443 3.386747 36 H 3.947092 4.862307 4.853023 3.900147 2.688314 37 H 7.295025 8.489679 9.167043 8.796011 7.691144 38 H 9.015543 10.111988 10.590450 10.079959 9.026030 39 H 11.077877 12.066834 12.376121 11.777194 10.810763 40 H 9.911938 10.615341 10.437934 9.569541 8.825467 41 H 7.505672 8.296584 8.214597 7.353646 6.488767 42 H 4.063204 5.021667 5.108967 4.182829 2.927374 43 H 4.460790 5.698673 6.167451 5.494465 4.181936 21 22 23 24 25 21 C 0.000000 22 C 1.383641 0.000000 23 C 3.796701 2.428545 0.000000 24 C 3.532324 2.226114 1.401924 0.000000 25 C 4.809549 3.607079 2.553887 1.471630 0.000000 26 C 6.029056 4.733762 3.021360 2.509165 1.401777 27 C 7.226908 5.990810 4.406409 3.778544 2.422305 28 C 7.420466 6.334861 5.219913 4.267633 2.796225 29 C 6.474354 5.549948 4.971429 3.758440 2.422630 30 C 5.108219 4.165322 3.795483 2.479390 1.402376 31 C 8.800221 7.748953 6.624635 5.697591 4.226204 32 H 6.612064 7.821797 9.865731 10.025127 11.369222 33 H 4.659061 5.284436 6.623812 7.226909 8.671795 34 H 3.876758 4.599108 6.246668 6.584381 7.953807 35 H 6.016009 7.073230 9.160636 8.896435 9.928062 36 H 1.085070 2.090016 4.463335 3.872151 4.928371 37 H 4.843028 3.491353 1.081531 2.237451 2.942774 38 H 6.213752 4.850421 2.716376 2.747995 2.167406 39 H 8.162758 6.880387 5.060792 4.654960 3.405965 40 H 6.954299 6.190967 5.916836 4.626488 3.406743 41 H 4.476315 3.774753 4.069031 2.668836 2.149251 42 H 2.699582 3.897489 6.106950 5.914987 7.108521 43 H 2.770211 3.488548 5.219576 5.391058 6.704564 26 27 28 29 30 26 C 0.000000 27 C 1.386059 0.000000 28 C 2.411142 1.401706 0.000000 29 C 2.791952 2.429154 1.402245 0.000000 30 C 2.417672 2.791251 2.410622 1.385324 0.000000 31 C 3.717672 2.451163 1.429980 2.453136 3.718144 32 H 12.506586 13.756784 13.976607 12.974864 11.645940 33 H 9.523769 10.875036 11.434051 10.742531 9.373628 34 H 8.959954 10.240952 10.620410 9.793990 8.448549 35 H 11.173770 12.197825 12.110913 10.976672 9.833396 36 H 6.257018 7.328222 7.315955 6.221863 4.922990 37 H 2.889082 4.222970 5.271844 5.309149 4.319076 38 H 1.084639 2.129567 3.386369 3.876464 3.408607 39 H 2.148019 1.084435 2.158423 3.411169 3.875673 40 H 3.876529 3.411091 2.158819 1.084591 2.148007 41 H 3.396646 3.875329 3.396993 2.146451 1.084142 42 H 8.312872 9.462513 9.571992 8.551603 7.265144 43 H 7.714785 8.964560 9.322497 8.511463 7.186625 31 32 33 34 35 31 C 0.000000 32 H 15.336316 0.000000 33 H 12.852522 4.164724 0.000000 34 H 12.007007 5.227976 3.859047 0.000000 35 H 13.316624 6.175845 7.359140 4.266135 0.000000 36 H 8.632956 6.801004 5.439492 4.512275 5.830694 37 H 6.603972 10.704590 7.233414 6.994556 10.085973 38 H 4.578830 12.506911 9.253284 8.874331 11.453458 39 H 2.672994 14.641578 11.592014 11.053707 13.164239 40 H 2.675687 13.317167 11.371739 10.310887 11.096410 41 H 4.596650 10.898619 8.945904 7.898198 8.974344 42 H 10.894760 4.586016 3.833287 4.531005 6.147096 43 H 10.696691 5.132052 2.763789 4.513736 7.250742 36 37 38 39 40 36 H 0.000000 37 H 5.541785 0.000000 38 H 6.614003 2.217523 0.000000 39 H 8.329989 4.665464 2.451830 0.000000 40 H 6.544010 6.334309 4.961005 4.305877 0.000000 41 H 4.112149 4.802415 4.302584 4.959761 2.479378 42 H 2.678939 7.081664 8.486281 10.395720 8.888322 43 H 3.316437 6.049712 7.677407 9.786825 9.042429 41 42 43 41 H 0.000000 42 H 6.525223 0.000000 43 H 6.673766 1.782281 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149779 0.0583449 0.0552109 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4232930808 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-76523.chk" B after Tr= -0.000044 0.000025 -0.000014 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2788. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 947 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2788. Iteration 1 A^-1*A deviation from orthogonality is 2.77D-15 for 1960 1843. Error on total polarization charges = 0.00859 SCF Done: E(RAPF) = -1753.54146661 A.U. after 5 cycles NFock= 5 Conv=0.26D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000419 0.000000038 0.000000057 2 9 -0.000001177 -0.000000426 0.000000549 3 9 -0.000000759 0.000000005 -0.000000269 4 8 -0.000000236 -0.000000002 -0.000000059 5 1 -0.000000227 -0.000000097 0.000000130 6 7 -0.000000976 0.000000161 -0.000000598 7 7 -0.000001019 0.000000192 -0.000000615 8 7 -0.000000691 0.000000172 -0.000000563 9 7 0.000000378 0.000000020 0.000000068 10 7 0.000001805 0.000000030 0.000000455 11 6 -0.000001187 0.000000134 -0.000000638 12 6 -0.000000721 0.000000158 -0.000000569 13 6 -0.000000442 0.000000186 -0.000000491 14 6 -0.000000368 0.000000021 -0.000000160 15 6 -0.000000664 -0.000000084 0.000000010 16 6 -0.000000770 -0.000000216 0.000000234 17 6 -0.000001064 -0.000000337 0.000000356 18 6 -0.000001218 -0.000000312 0.000000312 19 6 -0.000001074 -0.000000190 0.000000146 20 6 -0.000000786 -0.000000080 -0.000000001 21 6 -0.000000123 0.000000053 -0.000000079 22 6 0.000000194 -0.000000000 -0.000000022 23 6 0.000000754 0.000000037 0.000000147 24 6 0.000000707 0.000000017 0.000000147 25 6 0.000000931 0.000000022 0.000000192 26 6 0.000001252 0.000000041 0.000000284 27 6 0.000001477 0.000000051 0.000000324 28 6 0.000001382 0.000000043 0.000000350 29 6 0.000001069 -0.000000004 0.000000279 30 6 0.000000841 0.000000032 0.000000217 31 6 0.000001627 0.000000006 0.000000345 32 1 -0.000001432 0.000000151 -0.000000704 33 1 -0.000000478 0.000000182 -0.000000510 34 1 -0.000000681 -0.000000219 0.000000242 35 1 -0.000001405 -0.000000404 0.000000463 36 1 -0.000000205 0.000000025 -0.000000122 37 1 0.000000971 0.000000036 0.000000205 38 1 0.000001337 0.000000048 0.000000274 39 1 0.000001736 0.000000045 0.000000379 40 1 0.000000992 0.000000004 0.000000256 41 1 0.000000593 0.000000007 0.000000150 42 1 -0.000000533 0.000000203 -0.000000575 43 1 -0.000000232 0.000000253 -0.000000598 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001805 RMS 0.000000603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000044 RMS 0.000000011 Search for a local minimum. Step number 78 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 78 DE= 3.37D-11 DEPred=-2.99D-12 R=-1.12D+01 Trust test=-1.12D+01 RLast= 9.95D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00054 0.00319 0.00479 0.00580 0.00844 Eigenvalues --- 0.01191 0.01512 0.01534 0.01698 0.01787 Eigenvalues --- 0.01820 0.01882 0.01911 0.02027 0.02064 Eigenvalues --- 0.02066 0.02093 0.02127 0.02132 0.02169 Eigenvalues --- 0.02171 0.02179 0.02201 0.02209 0.02251 Eigenvalues --- 0.02306 0.02379 0.02419 0.02472 0.02515 Eigenvalues --- 0.02534 0.03939 0.04709 0.04799 0.05493 Eigenvalues --- 0.05867 0.06259 0.06557 0.07228 0.07371 Eigenvalues --- 0.07710 0.08354 0.09423 0.12134 0.12689 Eigenvalues --- 0.15153 0.15729 0.15853 0.15908 0.15959 Eigenvalues --- 0.15992 0.16005 0.16006 0.16036 0.16093 Eigenvalues --- 0.16243 0.16608 0.18811 0.20776 0.22037 Eigenvalues --- 0.22669 0.22955 0.23117 0.23567 0.23756 Eigenvalues --- 0.23898 0.24290 0.24474 0.24776 0.24952 Eigenvalues --- 0.25050 0.25202 0.25480 0.25815 0.26152 Eigenvalues --- 0.27331 0.28592 0.31810 0.33304 0.34256 Eigenvalues --- 0.34399 0.34726 0.34966 0.35214 0.35324 Eigenvalues --- 0.35358 0.35386 0.35447 0.35562 0.35753 Eigenvalues --- 0.35842 0.35954 0.36414 0.36764 0.39758 Eigenvalues --- 0.40281 0.40854 0.41331 0.41785 0.42406 Eigenvalues --- 0.42971 0.43690 0.44590 0.45517 0.45620 Eigenvalues --- 0.46328 0.46491 0.46733 0.46917 0.48802 Eigenvalues --- 0.49256 0.50387 0.51488 0.51760 0.52170 Eigenvalues --- 0.53332 0.54256 0.54481 0.55769 0.56870 Eigenvalues --- 0.59835 0.66227 1.26445 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-2.19407711D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.36480805D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003935 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35171 -0.00000 0.00000 -0.00000 -0.00000 3.35171 R2 3.19143 0.00000 0.00000 0.00000 0.00000 3.19143 R3 2.54395 0.00000 0.00000 -0.00000 -0.00000 2.54395 R4 2.58843 -0.00000 0.00000 -0.00000 -0.00000 2.58843 R5 1.82715 0.00000 0.00000 0.00000 0.00000 1.82716 R6 2.66266 0.00000 0.00000 -0.00000 -0.00000 2.66266 R7 2.56906 -0.00000 0.00000 -0.00000 -0.00000 2.56906 R8 2.49480 -0.00000 0.00000 -0.00000 -0.00000 2.49480 R9 2.55550 0.00000 0.00000 -0.00000 -0.00000 2.55550 R10 2.49586 0.00000 0.00000 0.00000 0.00000 2.49586 R11 2.54658 0.00000 0.00000 0.00000 0.00000 2.54658 R12 2.72388 0.00000 0.00000 -0.00000 -0.00000 2.72388 R13 2.53409 0.00000 0.00000 -0.00000 -0.00000 2.53409 R14 2.53330 -0.00000 0.00000 0.00000 0.00000 2.53330 R15 2.19714 0.00000 0.00000 0.00000 0.00000 2.19714 R16 2.04410 -0.00000 0.00000 -0.00000 -0.00000 2.04410 R17 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92773 0.00000 0.00000 0.00000 0.00000 2.92773 R19 2.05594 -0.00000 0.00000 -0.00000 -0.00000 2.05594 R20 2.06522 0.00000 0.00000 0.00000 0.00000 2.06522 R21 2.96134 -0.00000 0.00000 0.00000 0.00000 2.96134 R22 2.79193 0.00000 0.00000 0.00000 0.00000 2.79193 R23 2.64311 0.00000 0.00000 0.00000 0.00000 2.64311 R24 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R25 2.62214 0.00000 0.00000 0.00000 0.00000 2.62214 R26 2.04746 0.00000 0.00000 0.00000 0.00000 2.04746 R27 2.64087 0.00000 0.00000 0.00000 0.00000 2.64087 R28 2.60852 0.00000 0.00000 0.00000 0.00000 2.60852 R29 2.05886 0.00000 0.00000 0.00000 0.00000 2.05886 R30 2.58381 0.00000 0.00000 0.00000 0.00000 2.58381 R31 2.61470 -0.00000 0.00000 0.00000 0.00000 2.61470 R32 2.05049 -0.00000 0.00000 -0.00000 -0.00000 2.05049 R33 2.64925 -0.00000 0.00000 0.00000 0.00000 2.64925 R34 2.04380 -0.00000 0.00000 -0.00000 -0.00000 2.04380 R35 2.78098 0.00000 0.00000 0.00000 0.00000 2.78098 R36 2.64897 0.00000 0.00000 0.00000 0.00000 2.64897 R37 2.65011 0.00000 0.00000 0.00000 0.00000 2.65011 R38 2.61927 -0.00000 0.00000 -0.00000 -0.00000 2.61927 R39 2.04967 -0.00000 0.00000 -0.00000 -0.00000 2.04967 R40 2.64884 -0.00000 0.00000 -0.00000 -0.00000 2.64884 R41 2.04929 -0.00000 0.00000 0.00000 0.00000 2.04929 R42 2.64986 -0.00000 0.00000 -0.00000 -0.00000 2.64986 R43 2.70227 -0.00000 0.00000 -0.00000 -0.00000 2.70227 R44 2.61788 -0.00000 0.00000 -0.00000 -0.00000 2.61788 R45 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R46 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 A1 1.55408 -0.00000 0.00000 0.00000 0.00000 1.55408 A2 1.90395 0.00000 0.00000 0.00000 0.00000 1.90395 A3 1.78736 -0.00000 0.00000 0.00000 0.00000 1.78736 A4 1.78522 -0.00000 0.00000 -0.00000 -0.00000 1.78522 A5 1.91534 0.00000 0.00000 0.00000 0.00000 1.91534 A6 2.11169 -0.00000 0.00000 -0.00000 -0.00000 2.11169 A7 2.25562 0.00000 0.00000 0.00000 0.00000 2.25562 A8 1.95879 0.00000 0.00000 0.00000 0.00000 1.95879 A9 2.01111 0.00000 0.00000 0.00000 0.00000 2.01111 A10 2.15108 -0.00000 0.00000 0.00000 0.00000 2.15109 A11 2.12097 -0.00000 0.00000 -0.00000 -0.00000 2.12097 A12 1.92573 -0.00000 0.00000 -0.00000 -0.00000 1.92573 A13 2.21571 -0.00000 0.00000 -0.00000 -0.00000 2.21571 A14 2.14175 0.00000 0.00000 0.00000 0.00000 2.14175 A15 1.96064 -0.00000 0.00000 -0.00000 -0.00000 1.96064 A16 1.87779 0.00000 0.00000 -0.00000 -0.00000 1.87779 A17 1.90825 0.00000 0.00000 0.00000 0.00000 1.90825 A18 1.92050 -0.00000 0.00000 -0.00000 -0.00000 1.92050 A19 1.88329 0.00000 0.00000 0.00000 0.00000 1.88329 A20 1.91325 0.00000 0.00000 0.00000 0.00000 1.91325 A21 1.83657 0.00000 0.00000 0.00000 0.00000 1.83657 A22 1.95189 -0.00000 0.00000 0.00000 0.00000 1.95189 A23 1.95713 -0.00000 0.00000 0.00000 0.00000 1.95713 A24 1.93242 -0.00000 0.00000 -0.00000 -0.00000 1.93242 A25 1.93987 -0.00000 0.00000 0.00000 0.00000 1.93987 A26 1.84811 0.00000 0.00000 -0.00000 -0.00000 1.84811 A27 2.09260 -0.00000 0.00000 -0.00000 -0.00000 2.09260 A28 2.12556 0.00000 0.00000 0.00000 0.00000 2.12556 A29 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 A30 2.07796 0.00000 0.00000 -0.00000 -0.00000 2.07796 A31 2.13509 0.00000 0.00000 0.00000 0.00000 2.13509 A32 2.06842 -0.00000 0.00000 -0.00000 -0.00000 2.06842 A33 2.06561 0.00000 0.00000 -0.00000 -0.00000 2.06561 A34 2.09008 0.00000 0.00000 0.00000 0.00000 2.09008 A35 2.12604 -0.00000 0.00000 0.00000 0.00000 2.12604 A36 2.06471 -0.00000 0.00000 -0.00000 -0.00000 2.06471 A37 2.06921 0.00000 0.00000 0.00000 0.00000 2.06921 A38 2.14753 -0.00000 0.00000 -0.00000 -0.00000 2.14753 A39 2.09941 0.00000 0.00000 0.00000 0.00000 2.09941 A40 2.05638 0.00000 0.00000 0.00000 0.00000 2.05638 A41 2.09590 -0.00000 0.00000 -0.00000 -0.00000 2.09590 A42 2.13015 -0.00000 0.00000 -0.00000 -0.00000 2.13015 A43 2.23128 -0.00000 0.00000 -0.00000 -0.00000 2.23128 A44 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 A45 2.00983 0.00000 0.00000 -0.00000 -0.00000 2.00983 A46 1.96597 -0.00000 0.00000 -0.00000 -0.00000 1.96597 A47 2.19053 0.00000 0.00000 0.00000 0.00000 2.19053 A48 2.12545 -0.00000 0.00000 -0.00000 -0.00000 2.12545 A49 1.94827 0.00000 0.00000 0.00000 0.00000 1.94827 A50 2.09913 -0.00000 0.00000 -0.00000 -0.00000 2.09913 A51 2.23575 -0.00000 0.00000 0.00000 0.00000 2.23575 A52 1.99761 -0.00000 0.00000 -0.00000 -0.00000 1.99761 A53 2.09658 0.00000 0.00000 -0.00000 -0.00000 2.09658 A54 2.18894 0.00000 0.00000 0.00000 0.00000 2.18894 A55 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A56 2.08081 0.00000 0.00000 -0.00000 -0.00000 2.08081 A57 2.07910 -0.00000 0.00000 -0.00000 -0.00000 2.07910 A58 2.10587 0.00000 0.00000 0.00000 0.00000 2.10587 A59 2.10805 0.00000 0.00000 0.00000 0.00000 2.10805 A60 2.06926 -0.00000 0.00000 -0.00000 -0.00000 2.06926 A61 2.08989 0.00000 0.00000 0.00000 0.00000 2.08989 A62 2.09968 -0.00000 0.00000 -0.00000 -0.00000 2.09968 A63 2.09362 0.00000 0.00000 0.00000 0.00000 2.09362 A64 2.09562 0.00000 0.00000 -0.00000 -0.00000 2.09562 A65 2.09272 0.00000 0.00000 0.00000 0.00000 2.09272 A66 2.09484 -0.00000 0.00000 0.00000 0.00000 2.09485 A67 2.08939 0.00000 0.00000 0.00000 0.00000 2.08939 A68 2.09326 0.00000 0.00000 -0.00000 -0.00000 2.09326 A69 2.10054 -0.00000 0.00000 -0.00000 -0.00000 2.10054 A70 2.10651 -0.00000 0.00000 0.00000 0.00000 2.10651 A71 2.07810 0.00000 0.00000 -0.00000 -0.00000 2.07810 A72 2.09858 -0.00000 0.00000 -0.00000 -0.00000 2.09858 A73 3.14117 0.00000 0.00000 -0.00000 -0.00000 3.14116 A74 3.14139 0.00000 0.00000 0.00000 0.00000 3.14140 D1 -0.00601 0.00000 0.00000 0.00000 0.00000 -0.00601 D2 3.08279 0.00000 0.00000 0.00000 0.00000 3.08279 D3 0.00033 -0.00000 0.00000 0.00000 0.00000 0.00033 D4 3.13427 -0.00000 0.00000 0.00001 0.00001 3.13428 D5 -2.88654 0.00000 0.00000 0.00000 0.00000 -2.88653 D6 -0.78743 0.00000 0.00000 0.00000 0.00000 -0.78742 D7 1.28560 0.00000 0.00000 0.00000 0.00000 1.28560 D8 0.00247 0.00000 0.00000 0.00000 0.00000 0.00247 D9 3.13680 0.00000 0.00000 0.00000 0.00000 3.13680 D10 -0.00473 -0.00000 0.00000 -0.00000 -0.00000 -0.00473 D11 3.13787 -0.00000 0.00000 0.00000 0.00000 3.13787 D12 -0.00371 -0.00000 0.00000 -0.00000 -0.00000 -0.00371 D13 -3.11325 0.00000 0.00000 0.00000 0.00000 -3.11325 D14 0.00075 -0.00000 0.00000 -0.00000 -0.00000 0.00075 D15 -3.13372 0.00000 0.00000 0.00000 0.00000 -3.13372 D16 0.00561 0.00000 0.00000 0.00000 0.00000 0.00561 D17 -3.13694 -0.00000 0.00000 -0.00000 -0.00000 -3.13694 D18 3.11173 0.00000 0.00000 -0.00000 -0.00000 3.11173 D19 -0.03082 -0.00000 0.00000 -0.00000 -0.00000 -0.03082 D20 1.78400 -0.00000 0.00000 0.00000 0.00000 1.78401 D21 -0.33228 0.00000 0.00000 0.00000 0.00000 -0.33228 D22 -2.40893 -0.00000 0.00000 0.00000 0.00000 -2.40893 D23 -1.31864 -0.00000 0.00000 0.00000 0.00000 -1.31864 D24 2.84826 0.00000 0.00000 0.00000 0.00000 2.84826 D25 0.77161 0.00000 0.00000 0.00000 0.00000 0.77161 D26 0.01023 -0.00000 0.00000 -0.00000 -0.00000 0.01022 D27 -3.08082 -0.00000 0.00000 -0.00000 -0.00000 -3.08082 D28 -0.01016 0.00000 0.00000 0.00000 0.00000 -0.01016 D29 3.14140 0.00000 0.00000 -0.00000 -0.00000 3.14140 D30 1.13872 0.00000 0.00000 0.00000 0.00000 1.13873 D31 -0.97318 0.00000 0.00000 0.00000 0.00000 -0.97318 D32 -3.02214 0.00000 0.00000 0.00000 0.00000 -3.02213 D33 -3.05283 -0.00000 0.00000 0.00000 0.00000 -3.05283 D34 1.11845 0.00000 0.00000 0.00000 0.00000 1.11845 D35 -0.93050 -0.00000 0.00000 0.00000 0.00000 -0.93050 D36 -0.96598 -0.00000 0.00000 0.00000 0.00000 -0.96598 D37 -3.07789 0.00000 0.00000 0.00000 0.00000 -3.07789 D38 1.15634 -0.00000 0.00000 0.00000 0.00000 1.15635 D39 -0.04641 -0.00000 0.00000 0.00000 0.00000 -0.04641 D40 -3.13060 -0.00000 0.00000 0.00000 0.00000 -3.13060 D41 1.99573 0.00000 0.00000 0.00000 0.00000 1.99573 D42 -1.08846 -0.00000 0.00000 0.00000 0.00000 -1.08846 D43 -2.18300 -0.00000 0.00000 0.00000 0.00000 -2.18300 D44 1.01599 -0.00000 0.00000 0.00000 0.00000 1.01599 D45 0.10692 -0.00000 0.00000 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0.07276 D82 -3.06876 -0.00000 0.00000 -0.00006 -0.00006 -3.06883 D83 -3.13895 0.00000 0.00000 -0.00000 -0.00000 -3.13895 D84 0.00805 -0.00000 0.00000 -0.00001 -0.00001 0.00805 D85 0.00263 0.00000 0.00000 -0.00000 -0.00000 0.00263 D86 -3.13355 -0.00000 0.00000 -0.00001 -0.00001 -3.13356 D87 3.13923 0.00000 0.00000 0.00000 0.00000 3.13923 D88 -0.00122 -0.00000 0.00000 0.00000 0.00000 -0.00122 D89 -0.00236 0.00000 0.00000 0.00000 0.00000 -0.00235 D90 3.14038 -0.00000 0.00000 0.00000 0.00000 3.14038 D91 -0.00097 -0.00000 0.00000 0.00000 0.00000 -0.00097 D92 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D93 3.13533 0.00000 0.00000 0.00001 0.00001 3.13534 D94 -0.00445 0.00000 0.00000 0.00000 0.00000 -0.00444 D95 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D96 3.14129 0.00000 0.00000 -0.00000 -0.00000 3.14129 D97 3.13878 0.00000 0.00000 0.00000 0.00000 3.13879 D98 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D99 0.00127 0.00000 0.00000 -0.00000 -0.00000 0.00127 D100 -3.14101 0.00000 0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D102 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D103 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D104 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14086 D105 -3.14048 -0.00000 0.00000 -0.00000 -0.00000 -3.14048 D106 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000241 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-4.602858D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189148 5.348774 7.722806 2 9 0 -0.345439 7.423343 1.452421 3 9 0 2.948254 10.165692 4.809970 4 8 0 2.718556 5.927426 5.037923 5 1 0 1.770825 5.741457 4.992162 6 7 0 5.181582 6.079647 1.631555 7 7 0 4.919062 8.144148 2.521555 8 7 0 4.750294 7.192619 3.467520 9 7 0 1.878820 7.720680 8.749005 10 7 0 -0.095708 9.158469 15.950896 11 6 0 5.175226 7.425996 1.443121 12 6 0 4.906191 5.971980 2.918210 13 6 0 4.411844 7.545802 4.823393 14 6 0 2.910790 7.319998 5.133462 15 6 0 2.010850 8.103644 4.117720 16 6 0 1.194630 7.402354 3.224265 17 6 0 0.434498 8.112670 2.306108 18 6 0 0.408986 9.509880 2.294830 19 6 0 1.248532 10.186690 3.156518 20 6 0 2.045467 9.496284 4.026995 21 6 0 2.558674 7.840119 6.470725 22 6 0 2.200631 7.117793 7.595230 23 6 0 1.755498 5.497122 9.348261 24 6 0 1.636432 6.840595 9.730745 25 6 0 1.267197 7.315450 11.073829 26 6 0 1.078029 6.427457 12.141848 27 6 0 0.727364 6.897143 13.397869 28 6 0 0.560992 8.273580 13.604074 29 6 0 0.750068 9.170874 12.543223 30 6 0 1.100122 8.690667 11.291829 31 6 0 0.198890 8.761906 14.898393 32 1 0 5.370836 7.891900 0.486709 33 1 0 4.811345 5.059010 3.487813 34 1 0 1.176826 6.319815 3.183108 35 1 0 -0.311592 10.012445 1.650463 36 1 0 2.570867 8.917493 6.599152 37 1 0 1.598844 4.614574 9.953469 38 1 0 1.207504 5.359278 12.005213 39 1 0 0.583225 6.205094 14.220238 40 1 0 0.621288 10.235516 12.705369 41 1 0 1.247767 9.376703 10.465441 42 1 0 4.667942 8.593815 4.963850 43 1 0 4.993846 6.930095 5.513713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.074299 0.000000 3 F 5.680102 5.444449 0.000000 4 O 2.797089 4.947895 4.250603 0.000000 5 H 2.790271 4.453884 4.581854 0.966889 0.000000 6 N 6.825846 5.690832 5.637893 4.206306 4.800137 7 N 6.505349 5.420108 3.634221 4.011009 4.667785 8 N 5.297800 5.484556 3.726752 2.862662 3.647964 9 N 2.602946 7.633864 4.757916 4.206310 4.247688 10 N 9.350712 14.604069 11.593121 11.724023 11.629866 11 C 7.257132 5.520674 4.878628 4.604730 5.198395 12 C 5.554715 5.642217 4.999950 3.046460 3.766290 13 C 4.263087 5.831826 3.001016 2.352103 3.202987 14 C 3.333346 4.915666 2.864267 1.409021 1.952250 15 C 4.540677 3.621978 2.368539 2.466485 2.530255 16 C 5.044118 2.347698 3.636715 2.790541 2.493199 17 C 6.329181 1.346201 4.099170 4.177922 3.824043 18 C 7.067299 2.373278 3.633718 5.068793 4.830240 19 C 6.718718 3.616736 2.371370 4.882825 4.837610 20 C 5.557113 4.079454 1.369738 3.769850 3.886605 21 C 2.812660 5.812999 2.884124 2.395178 2.685375 22 C 1.773651 6.656571 4.195987 2.867934 2.975735 23 C 1.688834 8.394555 6.619237 4.437528 4.362973 24 C 2.561805 8.532178 6.082037 4.901781 4.866245 25 C 3.993390 9.756216 7.084191 6.361228 6.302204 26 C 4.682528 10.829677 8.439702 7.308017 7.215855 27 C 6.061402 12.005063 9.453453 8.648347 8.548704 28 C 6.767178 12.215040 9.306739 9.139939 9.057614 29 C 6.317897 11.280953 8.100919 8.409782 8.355918 30 C 5.009207 10.025454 6.899695 7.026107 6.988096 31 C 8.191438 13.523395 10.550161 10.564652 10.475090 32 H 8.303718 5.816179 5.452487 5.622036 6.154965 33 H 4.989493 6.027048 5.594408 2.745314 3.460283 34 H 4.751481 2.555454 4.536013 2.443612 1.989977 35 H 8.054619 2.596886 4.542308 6.110979 5.809023 36 H 3.760860 6.101325 2.213955 3.376352 3.648245 37 H 2.421439 9.161727 7.687093 5.209600 5.090581 38 H 4.393489 10.864319 8.826288 7.151868 7.046012 39 H 6.747511 12.859383 10.480117 9.431419 9.315726 40 H 7.152927 11.639232 8.231463 9.041455 9.000642 41 H 4.963110 9.358870 5.958063 6.596870 6.591311 42 H 4.928139 6.231704 2.334909 3.303820 4.065715 43 H 3.904741 6.726467 3.892144 2.531534 3.474586 6 7 8 9 10 6 N 0.000000 7 N 2.263444 0.000000 8 N 2.189859 1.352310 0.000000 9 N 8.016190 6.942876 6.034756 0.000000 10 N 15.568316 14.370942 13.534510 7.604817 0.000000 11 C 1.359486 1.320751 2.081640 8.020540 15.532539 12 C 1.320194 2.208125 1.347593 6.798610 14.318646 13 C 3.595822 2.431820 1.441415 4.675170 12.113631 14 C 4.354115 3.396239 2.485027 3.781224 11.376990 15 C 4.509004 3.317692 2.959270 4.648967 12.065418 16 C 4.492445 3.862053 3.570141 5.576038 12.911857 17 C 5.207976 4.489847 4.563055 6.614426 13.695074 18 C 5.914737 4.717776 5.058840 6.856969 13.669907 19 C 5.887460 4.248287 4.617739 6.144458 12.905825 20 C 5.219842 3.514565 3.596661 5.047565 12.119330 21 C 5.778968 4.610836 3.773816 2.380552 9.932645 22 C 6.747536 5.846833 4.852254 1.340981 8.902510 23 C 8.463151 7.976139 6.813708 2.306193 7.773495 24 C 8.873782 8.027910 7.003431 1.340566 6.860257 25 C 10.295929 9.336180 8.366779 2.437848 5.388878 26 C 11.288329 10.500028 9.450659 3.718209 4.831660 27 C 12.607716 11.722609 10.718353 4.859630 3.508417 28 C 13.019386 11.909314 11.021273 5.061035 2.592654 29 C 12.176145 10.902684 10.113540 4.215832 3.511086 30 C 10.807249 9.581268 8.762860 2.830760 4.832779 31 C 14.423270 13.260761 12.403338 6.459203 1.162675 32 H 2.151918 2.099601 3.123988 8.971567 16.450787 33 H 2.150458 3.234708 2.134578 6.585159 14.007611 34 H 4.301519 4.215468 3.689492 5.782251 13.141298 35 H 6.755902 5.622194 6.072545 7.774277 14.327536 36 H 6.288579 4.768530 4.187148 2.556004 9.727477 37 H 9.178055 8.872152 7.658034 3.343205 7.712822 38 H 11.132161 10.557980 9.423625 4.077963 5.630331 39 H 13.402819 12.626108 11.574136 5.823227 3.489778 40 H 12.676627 11.249656 10.566256 4.853721 3.493932 41 H 10.216801 8.837586 8.124581 2.467143 5.651794 42 H 4.205836 2.496010 2.051618 4.782150 11.988594 43 H 3.978650 3.229942 2.077292 4.560211 11.823874 11 12 13 14 15 11 C 0.000000 12 C 2.088643 0.000000 13 C 3.467469 2.520123 0.000000 14 C 4.330996 3.272021 1.549288 0.000000 15 C 4.198329 3.790227 2.563969 1.567075 0.000000 16 C 4.360983 3.989402 3.595588 2.568467 1.398672 17 C 4.867317 4.995325 4.741028 3.841130 2.401438 18 C 5.271151 5.755884 5.125828 4.371778 2.804710 19 C 5.096674 5.585610 4.445143 3.858669 2.417460 20 C 4.556083 4.672672 3.168338 2.590226 1.396021 21 C 5.682838 4.649854 2.496911 1.477425 2.430266 22 C 6.840443 5.523357 3.571518 2.570120 3.619530 23 C 8.826456 7.176205 5.632734 4.735199 5.849591 24 C 9.030530 7.606344 5.681755 4.794667 5.765548 25 C 10.394011 9.031131 7.000702 6.163553 7.040009 26 C 11.499863 9.996889 8.119409 7.298843 8.250235 27 C 12.766329 11.319973 9.355094 8.558422 9.445854 28 C 13.034506 11.762900 9.615565 8.842067 9.598015 29 C 12.076378 10.961167 8.697427 7.937192 8.585899 30 C 10.733263 9.591399 7.356554 6.563744 7.255472 31 C 14.408086 13.170694 10.987881 10.236571 10.951686 32 H 1.081690 3.132760 4.454916 5.288781 4.951624 33 H 3.148936 1.080258 2.850879 3.381174 4.184417 34 H 4.498710 3.754907 3.828697 2.794795 2.179711 35 H 6.069422 6.719956 6.201827 5.455667 3.889038 36 H 5.965896 5.261096 2.902422 2.194490 2.670857 37 H 9.649903 7.891512 6.543909 5.680932 6.811705 38 H 11.470481 9.830022 8.162551 7.346195 8.389843 39 H 13.632014 12.102819 10.235064 9.446167 10.378029 40 H 12.468761 11.503331 9.150324 8.430649 8.956756 41 H 10.031573 9.051901 6.722818 5.951948 6.518937 42 H 3.743885 3.333981 1.087955 2.176915 2.831315 43 H 4.104697 2.768087 1.092869 2.153076 3.496324 16 17 18 19 20 16 C 0.000000 17 C 1.387574 0.000000 18 C 2.433671 1.397488 0.000000 19 C 2.785681 2.384828 1.380368 0.000000 20 C 2.398508 2.733324 2.382992 1.367295 0.000000 21 C 3.548487 4.682995 4.984713 4.266946 2.996344 22 C 4.494258 5.664258 6.084926 5.479670 4.291107 23 C 6.437997 7.627453 8.225947 7.783748 6.662825 24 C 6.545613 7.628110 7.995283 7.386967 6.304979 25 C 7.850381 8.843183 9.089713 8.421887 7.417521 26 C 8.971472 9.999792 10.339860 9.741511 8.729517 27 C 10.196853 11.162009 11.410751 10.769308 9.813572 28 C 10.435563 11.299820 11.377634 10.643502 9.768271 29 C 9.495698 10.296500 10.259670 9.454659 8.620330 30 C 8.170329 9.028860 9.060617 8.273052 7.370245 31 C 11.795133 12.611212 12.627487 11.874484 11.051536 32 H 5.017426 5.265585 5.523325 5.421008 5.115247 33 H 4.317562 5.466082 6.372929 6.252718 5.256443 34 H 1.083468 2.129439 3.399285 3.867631 3.399505 35 H 3.399726 2.143750 1.089501 2.175443 3.386747 36 H 3.947093 4.862308 4.853024 3.900148 2.688315 37 H 7.295019 8.489671 9.167036 8.796006 7.691141 38 H 9.015508 10.111941 10.590405 10.079930 9.026016 39 H 11.077847 12.066792 12.376080 11.777166 10.810749 40 H 9.911956 10.615366 10.437957 9.569554 8.825470 41 H 7.505699 8.296619 8.214632 7.353667 6.488776 42 H 4.063205 5.021667 5.108968 4.182829 2.927375 43 H 4.460790 5.698673 6.167451 5.494465 4.181937 21 22 23 24 25 21 C 0.000000 22 C 1.383641 0.000000 23 C 3.796701 2.428545 0.000000 24 C 3.532324 2.226114 1.401924 0.000000 25 C 4.809549 3.607079 2.553888 1.471631 0.000000 26 C 6.029059 4.733764 3.021360 2.509165 1.401777 27 C 7.226910 5.990811 4.406410 3.778544 2.422305 28 C 7.420465 6.334861 5.219915 4.267633 2.796226 29 C 6.474350 5.549947 4.971432 3.758440 2.422630 30 C 5.108214 4.165321 3.795485 2.479390 1.402376 31 C 8.800220 7.748952 6.624637 5.697591 4.226204 32 H 6.612063 7.821798 9.865735 10.025130 11.369224 33 H 4.659061 5.284439 6.623820 7.226916 8.671802 34 H 3.876758 4.599105 6.246662 6.584376 7.953800 35 H 6.016008 7.073227 9.160627 8.896426 9.928051 36 H 1.085070 2.090016 4.463335 3.872151 4.928370 37 H 4.843028 3.491353 1.081531 2.237451 2.942776 38 H 6.213759 4.850426 2.716376 2.747997 2.167407 39 H 8.162761 6.880389 5.060792 4.654960 3.405965 40 H 6.954292 6.190964 5.916839 4.626488 3.406744 41 H 4.476307 3.774749 4.069034 2.668836 2.149251 42 H 2.699581 3.897490 6.106955 5.914992 7.108525 43 H 2.770212 3.488552 5.219585 5.391067 6.704574 26 27 28 29 30 26 C 0.000000 27 C 1.386059 0.000000 28 C 2.411142 1.401706 0.000000 29 C 2.791952 2.429154 1.402245 0.000000 30 C 2.417672 2.791250 2.410622 1.385324 0.000000 31 C 3.717671 2.451163 1.429980 2.453136 3.718144 32 H 12.506600 13.756795 13.976607 12.974853 11.645928 33 H 9.523792 10.875056 11.434059 10.742525 9.373621 34 H 8.959931 10.240931 10.620404 9.793999 8.448561 35 H 11.173734 12.197790 12.110899 10.976684 9.833412 36 H 6.257021 7.328224 7.315952 6.221856 4.922983 37 H 2.889082 4.222972 5.271848 5.309154 4.319082 38 H 1.084639 2.129567 3.386369 3.876464 3.408607 39 H 2.148019 1.084435 2.158423 3.411169 3.875672 40 H 3.876529 3.411091 2.158819 1.084591 2.148007 41 H 3.396646 3.875329 3.396993 2.146451 1.084142 42 H 8.312895 9.462533 9.571994 8.551587 7.265125 43 H 7.714819 8.964590 9.322505 8.511449 7.186608 31 32 33 34 35 31 C 0.000000 32 H 15.336316 0.000000 33 H 12.852530 4.164723 0.000000 34 H 12.007001 5.227977 3.859041 0.000000 35 H 13.316610 6.175841 7.359134 4.266135 0.000000 36 H 8.632953 6.801002 5.439491 4.512277 5.830696 37 H 6.603977 10.704594 7.233422 6.994550 10.085965 38 H 4.578829 12.506936 9.253320 8.874295 11.453405 39 H 2.672994 14.641597 11.592043 11.053677 13.164190 40 H 2.675687 13.317147 11.371725 10.310907 11.096440 41 H 4.596649 10.898597 8.945885 7.898226 8.974386 42 H 10.894762 4.586015 3.833288 4.531005 6.147097 43 H 10.696699 5.132052 2.763791 4.513735 7.250742 36 37 38 39 40 36 H 0.000000 37 H 5.541785 0.000000 38 H 6.614012 2.217518 0.000000 39 H 8.329993 4.665464 2.451829 0.000000 40 H 6.543999 6.334316 4.961004 4.305877 0.000000 41 H 4.112135 4.802421 4.302584 4.959761 2.479378 42 H 2.678937 7.081668 8.486322 10.395751 8.888291 43 H 3.316437 6.049720 7.677463 9.786868 9.042399 41 42 43 41 H 0.000000 42 H 6.525183 0.000000 43 H 6.673725 1.782281 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149778 0.0583448 0.0552110 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4234669110 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-76523.chk" B after Tr= 0.000056 -0.000032 0.000018 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1268. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2801 1277. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1268. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 1718 223. Error on total polarization charges = 0.00859 SCF Done: E(RAPF) = -1753.54146661 A.U. after 5 cycles NFock= 5 Conv=0.80D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000399 0.000000012 0.000000083 2 9 -0.000001158 -0.000000418 0.000000543 3 9 -0.000000735 -0.000000011 -0.000000251 4 8 -0.000000246 -0.000000032 -0.000000098 5 1 -0.000000196 -0.000000080 0.000000156 6 7 -0.000000996 0.000000132 -0.000000626 7 7 -0.000001027 0.000000129 -0.000000665 8 7 -0.000000697 0.000000121 -0.000000545 9 7 0.000000412 0.000000015 -0.000000000 10 7 0.000001800 0.000000032 0.000000463 11 6 -0.000001153 0.000000247 -0.000000657 12 6 -0.000000698 0.000000191 -0.000000531 13 6 -0.000000503 0.000000141 -0.000000441 14 6 -0.000000347 0.000000115 -0.000000142 15 6 -0.000000622 -0.000000138 0.000000099 16 6 -0.000000808 -0.000000158 0.000000167 17 6 -0.000001070 -0.000000332 0.000000345 18 6 -0.000001183 -0.000000322 0.000000347 19 6 -0.000001066 -0.000000222 0.000000159 20 6 -0.000000848 -0.000000055 -0.000000076 21 6 -0.000000128 -0.000000039 -0.000000164 22 6 0.000000199 0.000000093 0.000000072 23 6 0.000000749 0.000000049 0.000000111 24 6 0.000000652 0.000000012 0.000000210 25 6 0.000000946 0.000000051 0.000000201 26 6 0.000001288 0.000000027 0.000000212 27 6 0.000001492 0.000000076 0.000000382 28 6 0.000001394 0.000000005 0.000000306 29 6 0.000001033 0.000000036 0.000000277 30 6 0.000000840 -0.000000043 0.000000166 31 6 0.000001614 0.000000027 0.000000402 32 1 -0.000001427 0.000000144 -0.000000720 33 1 -0.000000488 0.000000187 -0.000000483 34 1 -0.000000689 -0.000000211 0.000000278 35 1 -0.000001418 -0.000000424 0.000000468 36 1 -0.000000209 0.000000051 -0.000000137 37 1 0.000000981 0.000000011 0.000000214 38 1 0.000001356 0.000000049 0.000000272 39 1 0.000001745 0.000000049 0.000000387 40 1 0.000000976 -0.000000002 0.000000257 41 1 0.000000576 0.000000010 0.000000136 42 1 -0.000000504 0.000000214 -0.000000582 43 1 -0.000000238 0.000000263 -0.000000593 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001800 RMS 0.000000603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000092 RMS 0.000000023 Search for a local minimum. Step number 79 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 79 DE= -1.82D-11 DEPred=-4.60D-12 R= 3.95D+00 Trust test= 3.95D+00 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00061 0.00310 0.00479 0.00570 0.00835 Eigenvalues --- 0.01194 0.01510 0.01532 0.01696 0.01786 Eigenvalues --- 0.01820 0.01881 0.01910 0.02028 0.02064 Eigenvalues --- 0.02066 0.02079 0.02127 0.02132 0.02169 Eigenvalues --- 0.02171 0.02180 0.02201 0.02208 0.02264 Eigenvalues --- 0.02304 0.02377 0.02415 0.02472 0.02514 Eigenvalues --- 0.02536 0.03943 0.04705 0.04796 0.05489 Eigenvalues --- 0.05839 0.06275 0.06554 0.07168 0.07369 Eigenvalues --- 0.07710 0.08353 0.09412 0.12066 0.12661 Eigenvalues --- 0.15118 0.15724 0.15831 0.15909 0.15959 Eigenvalues --- 0.15991 0.16005 0.16006 0.16035 0.16090 Eigenvalues --- 0.16239 0.16607 0.18771 0.20746 0.22036 Eigenvalues --- 0.22667 0.22943 0.23103 0.23555 0.23751 Eigenvalues --- 0.23896 0.24278 0.24475 0.24757 0.24957 Eigenvalues --- 0.25050 0.25199 0.25472 0.25815 0.26137 Eigenvalues --- 0.27309 0.28593 0.31784 0.33308 0.34239 Eigenvalues --- 0.34394 0.34728 0.34966 0.35214 0.35325 Eigenvalues --- 0.35358 0.35386 0.35447 0.35562 0.35752 Eigenvalues --- 0.35841 0.35956 0.36399 0.36759 0.39765 Eigenvalues --- 0.40264 0.40892 0.41393 0.41794 0.42408 Eigenvalues --- 0.42925 0.43650 0.44584 0.45517 0.45602 Eigenvalues --- 0.46356 0.46484 0.46719 0.46906 0.48794 Eigenvalues --- 0.49266 0.50377 0.51496 0.51811 0.52180 Eigenvalues --- 0.53301 0.54232 0.54519 0.55770 0.56853 Eigenvalues --- 0.59825 0.66205 1.26444 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-1.06489258D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.31916 0.68084 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002681 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35171 0.00000 0.00000 -0.00000 0.00000 3.35171 R2 3.19143 -0.00000 -0.00000 -0.00000 -0.00000 3.19143 R3 2.54395 -0.00000 0.00000 -0.00000 -0.00000 2.54395 R4 2.58843 -0.00000 0.00000 -0.00000 0.00000 2.58843 R5 1.82716 -0.00000 -0.00000 -0.00000 -0.00000 1.82715 R6 2.66266 0.00000 0.00000 0.00000 0.00000 2.66266 R7 2.56906 0.00000 0.00000 0.00000 0.00000 2.56906 R8 2.49480 0.00000 0.00000 -0.00000 0.00000 2.49480 R9 2.55550 0.00000 0.00000 0.00000 0.00000 2.55550 R10 2.49586 -0.00000 -0.00000 -0.00000 -0.00000 2.49586 R11 2.54658 -0.00000 -0.00000 -0.00000 -0.00000 2.54658 R12 2.72388 0.00000 0.00000 0.00000 0.00000 2.72388 R13 2.53409 -0.00000 0.00000 -0.00000 -0.00000 2.53409 R14 2.53330 0.00000 -0.00000 0.00000 0.00000 2.53330 R15 2.19714 0.00000 -0.00000 0.00000 0.00000 2.19714 R16 2.04410 0.00000 0.00000 0.00000 0.00000 2.04410 R17 2.04139 0.00000 0.00000 -0.00000 0.00000 2.04139 R18 2.92773 -0.00000 -0.00000 -0.00000 -0.00000 2.92773 R19 2.05594 0.00000 0.00000 0.00000 0.00000 2.05594 R20 2.06522 -0.00000 -0.00000 0.00000 -0.00000 2.06522 R21 2.96134 -0.00000 -0.00000 -0.00000 -0.00000 2.96134 R22 2.79193 -0.00000 -0.00000 -0.00000 -0.00000 2.79193 R23 2.64311 0.00000 -0.00000 0.00000 0.00000 2.64311 R24 2.63810 -0.00000 0.00000 0.00000 0.00000 2.63810 R25 2.62214 -0.00000 -0.00000 -0.00000 -0.00000 2.62214 R26 2.04746 -0.00000 -0.00000 0.00000 -0.00000 2.04746 R27 2.64087 -0.00000 -0.00000 0.00000 -0.00000 2.64087 R28 2.60852 -0.00000 -0.00000 0.00000 0.00000 2.60852 R29 2.05886 0.00000 -0.00000 0.00000 0.00000 2.05886 R30 2.58381 -0.00000 -0.00000 -0.00000 -0.00000 2.58381 R31 2.61470 0.00000 -0.00000 0.00000 -0.00000 2.61470 R32 2.05049 0.00000 0.00000 0.00000 0.00000 2.05049 R33 2.64925 -0.00000 -0.00000 -0.00000 -0.00000 2.64925 R34 2.04380 0.00000 0.00000 0.00000 0.00000 2.04380 R35 2.78098 -0.00000 -0.00000 -0.00000 -0.00000 2.78098 R36 2.64897 -0.00000 -0.00000 -0.00000 -0.00000 2.64897 R37 2.65011 -0.00000 -0.00000 -0.00000 -0.00000 2.65011 R38 2.61927 0.00000 0.00000 0.00000 0.00000 2.61927 R39 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R40 2.64884 -0.00000 0.00000 -0.00000 -0.00000 2.64884 R41 2.04929 -0.00000 -0.00000 -0.00000 -0.00000 2.04929 R42 2.64986 0.00000 0.00000 -0.00000 0.00000 2.64986 R43 2.70227 0.00000 0.00000 -0.00000 0.00000 2.70227 R44 2.61788 0.00000 0.00000 0.00000 0.00000 2.61788 R45 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R46 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 A1 1.55408 0.00000 -0.00000 -0.00000 -0.00000 1.55408 A2 1.90395 -0.00000 -0.00000 -0.00000 -0.00000 1.90395 A3 1.78736 0.00000 -0.00000 -0.00000 -0.00000 1.78736 A4 1.78522 0.00000 0.00000 -0.00000 0.00000 1.78522 A5 1.91534 -0.00000 -0.00000 0.00000 -0.00000 1.91534 A6 2.11169 0.00000 0.00000 0.00000 0.00000 2.11169 A7 2.25562 -0.00000 -0.00000 -0.00000 -0.00000 2.25562 A8 1.95879 0.00000 -0.00000 0.00000 -0.00000 1.95879 A9 2.01111 -0.00000 -0.00000 0.00000 -0.00000 2.01111 A10 2.15109 0.00000 -0.00000 -0.00000 -0.00000 2.15108 A11 2.12097 0.00000 0.00000 0.00000 0.00000 2.12097 A12 1.92573 0.00000 0.00000 0.00000 0.00000 1.92573 A13 2.21571 0.00000 0.00000 0.00000 0.00000 2.21571 A14 2.14175 -0.00000 -0.00000 -0.00000 -0.00000 2.14175 A15 1.96064 0.00000 0.00000 -0.00000 0.00000 1.96064 A16 1.87779 -0.00000 0.00000 -0.00000 -0.00000 1.87779 A17 1.90825 -0.00000 -0.00000 -0.00000 -0.00000 1.90825 A18 1.92050 0.00000 0.00000 0.00000 0.00000 1.92050 A19 1.88329 -0.00000 -0.00000 0.00000 -0.00000 1.88329 A20 1.91325 -0.00000 -0.00000 -0.00000 -0.00000 1.91325 A21 1.83657 -0.00000 -0.00000 -0.00000 -0.00000 1.83657 A22 1.95189 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.07352 D59 3.14095 -0.00000 -0.00000 -0.00000 -0.00000 3.14095 D60 -0.05873 -0.00000 -0.00000 -0.00000 -0.00000 -0.05873 D61 0.06076 -0.00000 -0.00000 -0.00000 -0.00000 0.06076 D62 -3.13892 -0.00000 -0.00000 -0.00000 -0.00000 -3.13892 D63 -3.11008 0.00000 0.00000 0.00000 0.00000 -3.11008 D64 0.09293 0.00000 0.00000 0.00000 0.00000 0.09294 D65 0.09039 0.00000 0.00000 0.00000 0.00000 0.09039 D66 -2.98977 0.00000 0.00000 0.00000 0.00000 -2.98977 D67 -0.03950 -0.00000 -0.00000 0.00000 -0.00000 -0.03950 D68 3.03772 -0.00000 -0.00000 -0.00000 -0.00000 3.03772 D69 3.05696 -0.00000 -0.00000 -0.00000 -0.00000 3.05696 D70 -0.04207 -0.00000 -0.00000 -0.00000 -0.00000 -0.04207 D71 0.07943 0.00000 -0.00000 0.00000 -0.00000 0.07943 D72 -3.11947 0.00000 -0.00000 -0.00000 -0.00000 -3.11948 D73 -3.07084 0.00000 -0.00000 0.00000 -0.00000 -3.07084 D74 0.01344 0.00000 -0.00000 0.00000 -0.00000 0.01344 D75 0.00547 -0.00000 0.00000 0.00000 0.00000 0.00547 D76 3.13649 -0.00000 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-0.00000 -0.00445 D95 -0.00100 -0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D96 3.14129 -0.00000 0.00000 -0.00000 0.00000 3.14129 D97 3.13879 -0.00000 -0.00000 -0.00000 -0.00000 3.13878 D98 -0.00211 -0.00000 -0.00000 -0.00000 -0.00000 -0.00211 D99 0.00127 -0.00000 0.00000 -0.00000 0.00000 0.00127 D100 -3.14101 -0.00000 0.00000 0.00000 0.00000 -3.14101 D101 -3.14102 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D102 -0.00012 -0.00000 -0.00000 0.00000 -0.00000 -0.00012 D103 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D104 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D105 -3.14048 0.00000 0.00000 0.00000 0.00000 -3.14048 D106 -0.00004 -0.00000 0.00000 -0.00000 0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000164 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.092450D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189134 5.348775 7.722803 2 9 0 -0.345435 7.423365 1.452412 3 9 0 2.948266 10.165692 4.809972 4 8 0 2.718544 5.927427 5.037920 5 1 0 1.770812 5.741463 4.992159 6 7 0 5.181581 6.079634 1.631560 7 7 0 4.919067 8.144136 2.521558 8 7 0 4.750292 7.192608 3.467524 9 7 0 1.878817 7.720681 8.749004 10 7 0 -0.095703 9.158464 15.950900 11 6 0 5.175231 7.425982 1.443125 12 6 0 4.906186 5.971968 2.918214 13 6 0 4.411841 7.545794 4.823395 14 6 0 2.910785 7.319998 5.133461 15 6 0 2.010852 8.103650 4.117718 16 6 0 1.194630 7.402365 3.224260 17 6 0 0.434503 8.112687 2.306103 18 6 0 0.408999 9.509897 2.294826 19 6 0 1.248547 10.186701 3.156517 20 6 0 2.045476 9.496289 4.026994 21 6 0 2.558670 7.840119 6.470724 22 6 0 2.200623 7.117794 7.595229 23 6 0 1.755487 5.497123 9.348258 24 6 0 1.636427 6.840596 9.730744 25 6 0 1.267196 7.315451 11.073829 26 6 0 1.078076 6.427460 12.141858 27 6 0 0.727413 6.897145 13.397881 28 6 0 0.560994 8.273578 13.604076 29 6 0 0.750023 9.170869 12.543214 30 6 0 1.100076 8.690663 11.291819 31 6 0 0.198894 8.761902 14.898396 32 1 0 5.370845 7.891885 0.486713 33 1 0 4.811334 5.058999 3.487818 34 1 0 1.176820 6.319826 3.183103 35 1 0 -0.311575 10.012466 1.650458 36 1 0 2.570867 8.917493 6.599152 37 1 0 1.598828 4.614575 9.953466 38 1 0 1.207591 5.359284 12.005232 39 1 0 0.583312 6.205098 14.220259 40 1 0 0.621207 10.235507 12.705353 41 1 0 1.247684 9.376698 10.465422 42 1 0 4.667945 8.593805 4.963853 43 1 0 4.993838 6.930084 5.513717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.074303 0.000000 3 F 5.680102 5.444449 0.000000 4 O 2.797089 4.947895 4.250603 0.000000 5 H 2.790271 4.453886 4.581854 0.966889 0.000000 6 N 6.825843 5.690836 5.637895 4.206305 4.800139 7 N 6.505346 5.420107 3.634223 4.011007 4.667785 8 N 5.297797 5.484556 3.726753 2.862661 3.647964 9 N 2.602946 7.633868 4.757917 4.206311 4.247688 10 N 9.350711 14.604077 11.593124 11.724023 11.629865 11 C 7.257129 5.520674 4.878631 4.604729 5.198396 12 C 5.554711 5.642220 4.999952 3.046459 3.766292 13 C 4.263084 5.831826 3.001016 2.352103 3.202987 14 C 3.333346 4.915666 2.864266 1.409021 1.952250 15 C 4.540678 3.621978 2.368539 2.466485 2.530255 16 C 5.044121 2.347698 3.636715 2.790541 2.493200 17 C 6.329185 1.346201 4.099170 4.177922 3.824045 18 C 7.067302 2.373278 3.633718 5.068793 4.830241 19 C 6.718720 3.616736 2.371370 4.882825 4.837611 20 C 5.557114 4.079454 1.369738 3.769850 3.886605 21 C 2.812660 5.812999 2.884123 2.395178 2.685374 22 C 1.773651 6.656574 4.195987 2.867934 2.975735 23 C 1.688834 8.394561 6.619237 4.437528 4.362973 24 C 2.561805 8.532185 6.082038 4.901781 4.866245 25 C 3.993390 9.756223 7.084192 6.361228 6.302204 26 C 4.682527 10.829703 8.439700 7.308017 7.215862 27 C 6.061401 12.005087 9.453452 8.648347 8.548710 28 C 6.767177 12.215048 9.306741 9.139938 9.057614 29 C 6.317896 11.280943 8.100925 8.409782 8.355912 30 C 5.009206 10.025441 6.899700 7.026107 6.988089 31 C 8.191437 13.523404 10.550164 10.564652 10.475090 32 H 8.303715 5.816179 5.452490 5.622035 6.154965 33 H 4.989489 6.027053 5.594410 2.745315 3.460286 34 H 4.751484 2.555454 4.536012 2.443612 1.989979 35 H 8.054622 2.596886 4.542308 6.110979 5.809024 36 H 3.760860 6.101324 2.213954 3.376352 3.648243 37 H 2.421439 9.161733 7.687093 5.209600 5.090581 38 H 4.393488 10.864360 8.826283 7.151867 7.046025 39 H 6.747510 12.859418 10.480115 9.431419 9.315736 40 H 7.152926 11.639210 8.231471 9.041455 9.000632 41 H 4.963109 9.358840 5.958071 6.596869 6.591298 42 H 4.928137 6.231703 2.334909 3.303820 4.065715 43 H 3.904736 6.726467 3.892144 2.531534 3.474585 6 7 8 9 10 6 N 0.000000 7 N 2.263444 0.000000 8 N 2.189859 1.352310 0.000000 9 N 8.016189 6.942875 6.034755 0.000000 10 N 15.568314 14.370943 13.534509 7.604818 0.000000 11 C 1.359486 1.320751 2.081640 8.020540 15.532539 12 C 1.320194 2.208125 1.347593 6.798608 14.318643 13 C 3.595822 2.431820 1.441415 4.675169 12.113629 14 C 4.354115 3.396238 2.485027 3.781224 11.376990 15 C 4.509007 3.317692 2.959271 4.648969 12.065422 16 C 4.492448 3.862052 3.570141 5.576041 12.911863 17 C 5.207980 4.489846 4.563056 6.614430 13.695081 18 C 5.914741 4.717777 5.058841 6.856972 13.669915 19 C 5.887465 4.248288 4.617741 6.144461 12.905832 20 C 5.219845 3.514566 3.596663 5.047567 12.119335 21 C 5.778968 4.610836 3.773816 2.380552 9.932646 22 C 6.747535 5.846832 4.852253 1.340981 8.902510 23 C 8.463147 7.976136 6.813704 2.306193 7.773493 24 C 8.873779 8.027908 7.003428 1.340566 6.860257 25 C 10.295926 9.336178 8.366776 2.437849 5.388878 26 C 11.288317 10.500017 9.450646 3.718207 4.831660 27 C 12.607705 11.722600 10.718342 4.859630 3.508417 28 C 13.019383 11.909314 11.021271 5.061035 2.592654 29 C 12.176150 10.902692 10.113547 4.215834 3.511086 30 C 10.807255 9.581277 8.762868 2.830762 4.832779 31 C 14.423268 13.260761 12.403336 6.459203 1.162675 32 H 2.151918 2.099601 3.123988 8.971567 16.450788 33 H 2.150458 3.234708 2.134578 6.585157 14.007606 34 H 4.301522 4.215467 3.689492 5.782253 13.141302 35 H 6.755907 5.622195 6.072547 7.774281 14.327545 36 H 6.288580 4.768532 4.187149 2.556004 9.727479 37 H 9.178051 8.872150 7.658030 3.343205 7.712819 38 H 11.132141 10.557960 9.423602 4.077961 5.630332 39 H 13.402804 12.626094 11.574118 5.823226 3.489778 40 H 12.676639 11.249671 10.566270 4.853723 3.493931 41 H 10.216814 8.837604 8.124598 2.467146 5.651794 42 H 4.205836 2.496011 2.051618 4.782149 11.988593 43 H 3.978649 3.229943 2.077292 4.560207 11.823870 11 12 13 14 15 11 C 0.000000 12 C 2.088643 0.000000 13 C 3.467470 2.520123 0.000000 14 C 4.330996 3.272022 1.549288 0.000000 15 C 4.198330 3.790229 2.563969 1.567075 0.000000 16 C 4.360984 3.989405 3.595588 2.568467 1.398672 17 C 4.867318 4.995328 4.741028 3.841130 2.401438 18 C 5.271154 5.755888 5.125828 4.371778 2.804710 19 C 5.096677 5.585614 4.445143 3.858669 2.417461 20 C 4.556085 4.672675 3.168338 2.590226 1.396021 21 C 5.682838 4.649854 2.496910 1.477425 2.430266 22 C 6.840442 5.523355 3.571516 2.570120 3.619531 23 C 8.826453 7.176200 5.632730 4.735198 5.849593 24 C 9.030528 7.606340 5.681751 4.794667 5.765550 25 C 10.394009 9.031127 7.000698 6.163553 7.040012 26 C 11.499853 9.996875 8.119394 7.298841 8.250243 27 C 12.766320 11.319961 9.355082 8.558420 9.445861 28 C 13.034505 11.762897 9.615563 8.842067 9.598018 29 C 12.076385 10.961172 8.697436 7.937195 8.585898 30 C 10.733270 9.591405 7.356564 6.563747 7.255469 31 C 14.408085 13.170691 10.987879 10.236572 10.951690 32 H 1.081690 3.132760 4.454916 5.288781 4.951625 33 H 3.148936 1.080258 2.850879 3.381175 4.184420 34 H 4.498710 3.754910 3.828697 2.794795 2.179711 35 H 6.069425 6.719960 6.201827 5.455666 3.889038 36 H 5.965897 5.261097 2.902423 2.194490 2.670856 37 H 9.649900 7.891508 6.543906 5.680932 6.811707 38 H 11.470462 9.829999 8.162525 7.346190 8.389854 39 H 13.632000 12.102802 10.235045 9.446165 10.378040 40 H 12.468774 11.503343 9.150340 8.430653 8.956752 41 H 10.031588 9.051916 6.722839 5.951952 6.518929 42 H 3.743885 3.333981 1.087955 2.176915 2.831315 43 H 4.104697 2.768087 1.092869 2.153076 3.496324 16 17 18 19 20 16 C 0.000000 17 C 1.387574 0.000000 18 C 2.433671 1.397488 0.000000 19 C 2.785681 2.384828 1.380368 0.000000 20 C 2.398508 2.733324 2.382992 1.367295 0.000000 21 C 3.548487 4.682995 4.984713 4.266946 2.996344 22 C 4.494260 5.664260 6.084928 5.479671 4.291108 23 C 6.438001 7.627458 8.225952 7.783751 6.662827 24 C 6.545617 7.628115 7.995288 7.386970 6.304981 25 C 7.850386 8.843189 9.089719 8.421891 7.417524 26 C 8.971487 9.999813 10.339880 9.741524 8.729524 27 C 10.196867 11.162028 11.410771 10.769321 9.813580 28 C 10.435568 11.299827 11.377641 10.643508 9.768275 29 C 9.495693 10.296492 10.259664 9.454656 8.620330 30 C 8.170322 9.028851 9.060608 8.273047 7.370244 31 C 11.795138 12.611219 12.627494 11.874491 11.051541 32 H 5.017426 5.265586 5.523328 5.421011 5.115249 33 H 4.317566 5.466087 6.372933 6.252722 5.256446 34 H 1.083467 2.129439 3.399285 3.867631 3.399505 35 H 3.399726 2.143750 1.089501 2.175443 3.386747 36 H 3.947092 4.862307 4.853023 3.900147 2.688314 37 H 7.295023 8.489676 9.167040 8.796009 7.691143 38 H 9.015532 10.111973 10.590435 10.079949 9.026025 39 H 11.077867 12.066820 12.376107 11.777184 10.810759 40 H 9.911944 10.615349 10.437941 9.569545 8.825468 41 H 7.505680 8.296595 8.214608 7.353652 6.488769 42 H 4.063204 5.021667 5.108968 4.182829 2.927375 43 H 4.460790 5.698673 6.167451 5.494465 4.181936 21 22 23 24 25 21 C 0.000000 22 C 1.383641 0.000000 23 C 3.796701 2.428545 0.000000 24 C 3.532324 2.226114 1.401924 0.000000 25 C 4.809549 3.607079 2.553887 1.471631 0.000000 26 C 6.029057 4.733763 3.021360 2.509165 1.401777 27 C 7.226909 5.990810 4.406409 3.778544 2.422305 28 C 7.420466 6.334861 5.219914 4.267633 2.796225 29 C 6.474353 5.549948 4.971430 3.758440 2.422630 30 C 5.108218 4.165322 3.795483 2.479390 1.402376 31 C 8.800221 7.748952 6.624636 5.697591 4.226204 32 H 6.612064 7.821797 9.865732 10.025128 11.369223 33 H 4.659061 5.284437 6.623814 7.226912 8.671797 34 H 3.876758 4.599107 6.246666 6.584379 7.953804 35 H 6.016008 7.073228 9.160633 8.896431 9.928058 36 H 1.085070 2.090016 4.463335 3.872151 4.928371 37 H 4.843028 3.491353 1.081531 2.237451 2.942775 38 H 6.213754 4.850423 2.716376 2.747996 2.167406 39 H 8.162759 6.880388 5.060792 4.654960 3.405965 40 H 6.954297 6.190966 5.916837 4.626488 3.406743 41 H 4.476313 3.774752 4.069032 2.668836 2.149251 42 H 2.699582 3.897489 6.106952 5.914989 7.108523 43 H 2.770211 3.488549 5.219579 5.391061 6.704567 26 27 28 29 30 26 C 0.000000 27 C 1.386059 0.000000 28 C 2.411142 1.401706 0.000000 29 C 2.791952 2.429154 1.402245 0.000000 30 C 2.417672 2.791251 2.410622 1.385324 0.000000 31 C 3.717671 2.451163 1.429980 2.453136 3.718144 32 H 12.506590 13.756788 13.976607 12.974861 11.645936 33 H 9.523776 10.875042 11.434054 10.742529 9.373626 34 H 8.959946 10.240945 10.620408 9.793992 8.448553 35 H 11.173758 12.197813 12.110908 10.976675 9.833400 36 H 6.257019 7.328223 7.315954 6.221861 4.922988 37 H 2.889082 4.222971 5.271845 5.309151 4.319078 38 H 1.084639 2.129567 3.386369 3.876464 3.408607 39 H 2.148019 1.084435 2.158423 3.411169 3.875672 40 H 3.876529 3.411091 2.158819 1.084591 2.148007 41 H 3.396646 3.875329 3.396993 2.146451 1.084142 42 H 8.312879 9.462519 9.571993 8.551598 7.265138 43 H 7.714796 8.964570 9.322499 8.511458 7.186619 31 32 33 34 35 31 C 0.000000 32 H 15.336316 0.000000 33 H 12.852525 4.164724 0.000000 34 H 12.007005 5.227976 3.859045 0.000000 35 H 13.316619 6.175845 7.359138 4.266135 0.000000 36 H 8.632955 6.801004 5.439491 4.512276 5.830695 37 H 6.603974 10.704591 7.233416 6.994554 10.085970 38 H 4.578829 12.506919 9.253296 8.874320 11.453441 39 H 2.672994 14.641584 11.592023 11.053697 13.164223 40 H 2.675687 13.317161 11.371735 10.310893 11.096419 41 H 4.596650 10.898613 8.945898 7.898206 8.974357 42 H 10.894761 4.586016 3.833287 4.531005 6.147097 43 H 10.696694 5.132052 2.763789 4.513736 7.250742 36 37 38 39 40 36 H 0.000000 37 H 5.541785 0.000000 38 H 6.614006 2.217522 0.000000 39 H 8.329990 4.665464 2.451830 0.000000 40 H 6.544007 6.334311 4.961005 4.305877 0.000000 41 H 4.112144 4.802417 4.302584 4.959761 2.479378 42 H 2.678939 7.081665 8.486294 10.395730 8.888312 43 H 3.316437 6.049714 7.677425 9.786839 9.042420 41 42 43 41 H 0.000000 42 H 6.525210 0.000000 43 H 6.673753 1.782281 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149779 0.0583448 0.0552110 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4233612445 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-76523.chk" B after Tr= -0.000038 0.000022 -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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1378. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2849 1378. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 2002. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 2167 1867. Error on total polarization charges = 0.00859 SCF Done: E(RAPF) = -1753.54146661 A.U. after 5 cycles NFock= 5 Conv=0.53D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000412 0.000000023 0.000000063 2 9 -0.000001171 -0.000000421 0.000000553 3 9 -0.000000703 0.000000042 -0.000000225 4 8 -0.000000233 0.000000008 -0.000000069 5 1 -0.000000227 -0.000000101 0.000000139 6 7 -0.000000990 0.000000173 -0.000000630 7 7 -0.000001016 0.000000142 -0.000000606 8 7 -0.000000711 0.000000189 -0.000000545 9 7 0.000000388 0.000000031 0.000000049 10 7 0.000001807 0.000000023 0.000000438 11 6 -0.000001172 0.000000147 -0.000000655 12 6 -0.000000700 0.000000183 -0.000000547 13 6 -0.000000449 0.000000173 -0.000000498 14 6 -0.000000355 0.000000041 -0.000000167 15 6 -0.000000670 -0.000000131 0.000000012 16 6 -0.000000773 -0.000000201 0.000000227 17 6 -0.000001047 -0.000000289 0.000000368 18 6 -0.000001207 -0.000000323 0.000000333 19 6 -0.000001120 -0.000000198 0.000000089 20 6 -0.000000845 -0.000000124 -0.000000037 21 6 -0.000000120 0.000000027 -0.000000098 22 6 0.000000195 0.000000023 0.000000021 23 6 0.000000752 0.000000018 0.000000147 24 6 0.000000694 0.000000027 0.000000128 25 6 0.000000935 0.000000030 0.000000205 26 6 0.000001256 0.000000030 0.000000276 27 6 0.000001481 0.000000033 0.000000331 28 6 0.000001386 0.000000022 0.000000335 29 6 0.000001068 0.000000020 0.000000259 30 6 0.000000846 0.000000022 0.000000192 31 6 0.000001613 0.000000033 0.000000411 32 1 -0.000001431 0.000000149 -0.000000706 33 1 -0.000000481 0.000000171 -0.000000500 34 1 -0.000000679 -0.000000206 0.000000252 35 1 -0.000001390 -0.000000417 0.000000477 36 1 -0.000000207 0.000000035 -0.000000127 37 1 0.000000975 0.000000028 0.000000210 38 1 0.000001340 0.000000048 0.000000271 39 1 0.000001734 0.000000046 0.000000383 40 1 0.000000989 0.000000011 0.000000260 41 1 0.000000591 0.000000006 0.000000149 42 1 -0.000000529 0.000000202 -0.000000573 43 1 -0.000000234 0.000000255 -0.000000595 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001807 RMS 0.000000603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000038 RMS 0.000000008 Search for a local minimum. Step number 80 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 80 DE= -1.36D-12 DEPred=-1.09D-11 R= 1.25D-01 Trust test= 1.25D-01 RLast= 8.67D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00053 0.00319 0.00480 0.00592 0.00848 Eigenvalues --- 0.01188 0.01510 0.01534 0.01699 0.01787 Eigenvalues --- 0.01820 0.01878 0.01916 0.02027 0.02064 Eigenvalues --- 0.02067 0.02094 0.02127 0.02132 0.02169 Eigenvalues --- 0.02171 0.02178 0.02201 0.02209 0.02245 Eigenvalues --- 0.02306 0.02379 0.02420 0.02472 0.02516 Eigenvalues --- 0.02532 0.03938 0.04707 0.04801 0.05492 Eigenvalues --- 0.05866 0.06256 0.06558 0.07226 0.07368 Eigenvalues --- 0.07705 0.08355 0.09427 0.12172 0.12685 Eigenvalues --- 0.15137 0.15730 0.15861 0.15908 0.15959 Eigenvalues --- 0.15992 0.16004 0.16006 0.16037 0.16094 Eigenvalues --- 0.16240 0.16605 0.18821 0.20761 0.22037 Eigenvalues --- 0.22670 0.22955 0.23116 0.23567 0.23759 Eigenvalues --- 0.23898 0.24296 0.24477 0.24781 0.24948 Eigenvalues --- 0.25050 0.25206 0.25479 0.25814 0.26155 Eigenvalues --- 0.27330 0.28594 0.31805 0.33311 0.34261 Eigenvalues --- 0.34399 0.34729 0.34967 0.35214 0.35324 Eigenvalues --- 0.35357 0.35383 0.35447 0.35563 0.35753 Eigenvalues --- 0.35843 0.35954 0.36410 0.36776 0.39776 Eigenvalues --- 0.40305 0.40685 0.41328 0.41764 0.42404 Eigenvalues --- 0.42980 0.43679 0.44599 0.45521 0.45627 Eigenvalues --- 0.46305 0.46488 0.46743 0.46921 0.48795 Eigenvalues --- 0.49252 0.50368 0.51454 0.51737 0.52168 Eigenvalues --- 0.53333 0.54266 0.54449 0.55777 0.56873 Eigenvalues --- 0.59841 0.66243 1.26431 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-1.28078084D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.74233 0.25767 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000706 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35171 0.00000 -0.00000 0.00000 -0.00000 3.35171 R2 3.19143 -0.00000 0.00000 -0.00000 0.00000 3.19143 R3 2.54395 -0.00000 0.00000 -0.00000 -0.00000 2.54395 R4 2.58843 0.00000 -0.00000 0.00000 0.00000 2.58843 R5 1.82715 0.00000 0.00000 -0.00000 -0.00000 1.82715 R6 2.66266 -0.00000 -0.00000 0.00000 -0.00000 2.66266 R7 2.56906 -0.00000 -0.00000 0.00000 -0.00000 2.56906 R8 2.49480 0.00000 -0.00000 0.00000 0.00000 2.49480 R9 2.55550 -0.00000 -0.00000 -0.00000 -0.00000 2.55550 R10 2.49586 0.00000 0.00000 -0.00000 0.00000 2.49586 R11 2.54658 0.00000 0.00000 -0.00000 -0.00000 2.54658 R12 2.72388 -0.00000 -0.00000 0.00000 -0.00000 2.72388 R13 2.53409 -0.00000 0.00000 -0.00000 -0.00000 2.53409 R14 2.53330 0.00000 -0.00000 0.00000 0.00000 2.53330 R15 2.19714 -0.00000 -0.00000 -0.00000 -0.00000 2.19714 R16 2.04410 -0.00000 -0.00000 0.00000 -0.00000 2.04410 R17 2.04139 0.00000 -0.00000 0.00000 0.00000 2.04139 R18 2.92773 0.00000 0.00000 -0.00000 -0.00000 2.92773 R19 2.05594 -0.00000 -0.00000 0.00000 -0.00000 2.05594 R20 2.06522 0.00000 0.00000 0.00000 0.00000 2.06522 R21 2.96134 -0.00000 0.00000 -0.00000 0.00000 2.96134 R22 2.79193 0.00000 0.00000 -0.00000 -0.00000 2.79193 R23 2.64311 -0.00000 -0.00000 -0.00000 -0.00000 2.64311 R24 2.63810 0.00000 -0.00000 0.00000 0.00000 2.63810 R25 2.62214 -0.00000 0.00000 -0.00000 -0.00000 2.62214 R26 2.04746 -0.00000 0.00000 -0.00000 -0.00000 2.04746 R27 2.64087 -0.00000 0.00000 -0.00000 -0.00000 2.64087 R28 2.60852 -0.00000 -0.00000 -0.00000 -0.00000 2.60852 R29 2.05886 -0.00000 -0.00000 -0.00000 -0.00000 2.05886 R30 2.58381 0.00000 0.00000 0.00000 0.00000 2.58381 R31 2.61470 0.00000 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0.00000 -0.00000 0.00000 0.00000 1.78522 A5 1.91534 -0.00000 0.00000 -0.00000 -0.00000 1.91534 A6 2.11169 -0.00000 -0.00000 0.00000 0.00000 2.11169 A7 2.25562 0.00000 0.00000 0.00000 0.00000 2.25562 A8 1.95879 -0.00000 0.00000 0.00000 0.00000 1.95879 A9 2.01111 -0.00000 0.00000 -0.00000 -0.00000 2.01111 A10 2.15108 0.00000 0.00000 -0.00000 0.00000 2.15108 A11 2.12097 0.00000 -0.00000 0.00000 0.00000 2.12097 A12 1.92573 0.00000 -0.00000 0.00000 0.00000 1.92573 A13 2.21571 -0.00000 -0.00000 0.00000 -0.00000 2.21571 A14 2.14175 -0.00000 0.00000 -0.00000 -0.00000 2.14175 A15 1.96064 0.00000 -0.00000 0.00000 -0.00000 1.96064 A16 1.87779 -0.00000 0.00000 -0.00000 -0.00000 1.87779 A17 1.90825 0.00000 0.00000 -0.00000 0.00000 1.90825 A18 1.92050 -0.00000 -0.00000 0.00000 0.00000 1.92050 A19 1.88329 -0.00000 0.00000 -0.00000 -0.00000 1.88329 A20 1.91325 -0.00000 0.00000 -0.00000 -0.00000 1.91325 A21 1.83657 0.00000 0.00000 -0.00000 0.00000 1.83657 A22 1.95189 -0.00000 0.00000 0.00000 0.00000 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0.00000 0.07352 D59 3.14095 0.00000 0.00000 -0.00000 0.00000 3.14095 D60 -0.05873 -0.00000 0.00000 -0.00000 -0.00000 -0.05873 D61 0.06076 -0.00000 0.00000 -0.00000 0.00000 0.06076 D62 -3.13892 -0.00000 0.00000 -0.00000 -0.00000 -3.13892 D63 -3.11008 0.00000 -0.00000 0.00000 0.00000 -3.11008 D64 0.09294 -0.00000 -0.00000 0.00000 0.00000 0.09294 D65 0.09039 0.00000 -0.00000 0.00000 0.00000 0.09039 D66 -2.98977 0.00000 -0.00000 0.00000 0.00000 -2.98977 D67 -0.03950 -0.00000 0.00000 -0.00000 -0.00000 -0.03950 D68 3.03772 -0.00000 0.00000 -0.00000 -0.00000 3.03772 D69 3.05696 0.00000 0.00000 -0.00000 -0.00000 3.05696 D70 -0.04207 0.00000 0.00000 -0.00000 -0.00000 -0.04207 D71 0.07943 -0.00000 0.00000 0.00000 0.00000 0.07943 D72 -3.11948 -0.00000 0.00000 0.00000 0.00000 -3.11948 D73 -3.07084 -0.00000 0.00000 0.00000 0.00000 -3.07084 D74 0.01344 -0.00000 0.00000 0.00000 0.00000 0.01344 D75 0.00547 0.00000 -0.00000 -0.00000 -0.00000 0.00547 D76 3.13649 0.00000 0.00000 0.00000 0.00000 3.13649 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D95 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D96 3.14129 0.00000 -0.00000 -0.00000 -0.00000 3.14129 D97 3.13878 0.00000 0.00000 0.00000 0.00000 3.13878 D98 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D99 0.00127 0.00000 -0.00000 -0.00000 -0.00000 0.00127 D100 -3.14101 0.00000 -0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14102 0.00000 0.00000 -0.00000 0.00000 -3.14102 D102 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D103 0.00042 -0.00000 -0.00000 0.00000 -0.00000 0.00042 D104 3.14086 -0.00000 -0.00000 -0.00000 -0.00000 3.14086 D105 -3.14048 -0.00000 -0.00000 0.00000 -0.00000 -3.14048 D106 -0.00004 0.00000 -0.00000 -0.00000 -0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000044 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.087189D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189138 5.348774 7.722804 2 9 0 -0.345437 7.423359 1.452416 3 9 0 2.948264 10.165692 4.809971 4 8 0 2.718548 5.927426 5.037921 5 1 0 1.770815 5.741461 4.992160 6 7 0 5.181581 6.079637 1.631559 7 7 0 4.919065 8.144139 2.521557 8 7 0 4.750293 7.192611 3.467522 9 7 0 1.878818 7.720681 8.749004 10 7 0 -0.095705 9.158466 15.950898 11 6 0 5.175229 7.425985 1.443124 12 6 0 4.906188 5.971971 2.918213 13 6 0 4.411842 7.545796 4.823394 14 6 0 2.910787 7.319998 5.133461 15 6 0 2.010851 8.103648 4.117719 16 6 0 1.194630 7.402362 3.224262 17 6 0 0.434501 8.112683 2.306105 18 6 0 0.408995 9.509893 2.294828 19 6 0 1.248543 10.186698 3.156518 20 6 0 2.045474 9.496288 4.026995 21 6 0 2.558672 7.840119 6.470724 22 6 0 2.200626 7.117794 7.595229 23 6 0 1.755490 5.497123 9.348259 24 6 0 1.636429 6.840596 9.730744 25 6 0 1.267196 7.315451 11.073829 26 6 0 1.078064 6.427460 12.141855 27 6 0 0.727400 6.897145 13.397877 28 6 0 0.560993 8.273578 13.604075 29 6 0 0.750034 9.170871 12.543216 30 6 0 1.100087 8.690664 11.291822 31 6 0 0.198892 8.761904 14.898395 32 1 0 5.370842 7.891889 0.486712 33 1 0 4.811338 5.059002 3.487816 34 1 0 1.176821 6.319823 3.183105 35 1 0 -0.311580 10.012461 1.650461 36 1 0 2.570868 8.917493 6.599152 37 1 0 1.598832 4.614575 9.953466 38 1 0 1.207568 5.359283 12.005227 39 1 0 0.583289 6.205097 14.220253 40 1 0 0.621228 10.235510 12.705356 41 1 0 1.247706 9.376699 10.465427 42 1 0 4.667945 8.593808 4.963852 43 1 0 4.993841 6.930086 5.513715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.074301 0.000000 3 F 5.680102 5.444449 0.000000 4 O 2.797090 4.947895 4.250603 0.000000 5 H 2.790271 4.453885 4.581854 0.966889 0.000000 6 N 6.825844 5.690836 5.637894 4.206305 4.800138 7 N 6.505347 5.420108 3.634223 4.011007 4.667785 8 N 5.297798 5.484557 3.726753 2.862661 3.647964 9 N 2.602946 7.633866 4.757916 4.206311 4.247688 10 N 9.350711 14.604073 11.593123 11.724023 11.629865 11 C 7.257130 5.520675 4.878630 4.604729 5.198396 12 C 5.554713 5.642221 4.999951 3.046460 3.766292 13 C 4.263085 5.831826 3.001016 2.352103 3.202987 14 C 3.333346 4.915666 2.864266 1.409021 1.952250 15 C 4.540678 3.621978 2.368539 2.466485 2.530255 16 C 5.044120 2.347698 3.636715 2.790541 2.493200 17 C 6.329183 1.346201 4.099170 4.177922 3.824045 18 C 7.067300 2.373278 3.633718 5.068793 4.830241 19 C 6.718719 3.616736 2.371370 4.882825 4.837611 20 C 5.557113 4.079454 1.369738 3.769850 3.886605 21 C 2.812660 5.812999 2.884124 2.395178 2.685374 22 C 1.773651 6.656573 4.195987 2.867934 2.975734 23 C 1.688834 8.394559 6.619237 4.437528 4.362973 24 C 2.561805 8.532182 6.082038 4.901781 4.866245 25 C 3.993390 9.756220 7.084192 6.361228 6.302204 26 C 4.682528 10.829695 8.439701 7.308017 7.215860 27 C 6.061402 12.005079 9.453453 8.648347 8.548708 28 C 6.767177 12.215045 9.306740 9.139939 9.057614 29 C 6.317896 11.280944 8.100923 8.409782 8.355913 30 C 5.009206 10.025443 6.899699 7.026107 6.988090 31 C 8.191437 13.523400 10.550164 10.564652 10.475089 32 H 8.303716 5.816180 5.452489 5.622035 6.154965 33 H 4.989491 6.027053 5.594409 2.745315 3.460286 34 H 4.751483 2.555454 4.536012 2.443612 1.989978 35 H 8.054620 2.596886 4.542308 6.110979 5.809024 36 H 3.760860 6.101324 2.213954 3.376352 3.648244 37 H 2.421439 9.161731 7.687093 5.209600 5.090581 38 H 4.393488 10.864348 8.826284 7.151867 7.046021 39 H 6.747510 12.859408 10.480116 9.431419 9.315733 40 H 7.152927 11.639214 8.231469 9.041455 9.000634 41 H 4.963109 9.358846 5.958069 6.596869 6.591301 42 H 4.928138 6.231704 2.334909 3.303819 4.065715 43 H 3.904738 6.726467 3.892144 2.531534 3.474585 6 7 8 9 10 6 N 0.000000 7 N 2.263444 0.000000 8 N 2.189859 1.352310 0.000000 9 N 8.016190 6.942875 6.034755 0.000000 10 N 15.568315 14.370943 13.534510 7.604817 0.000000 11 C 1.359486 1.320751 2.081640 8.020540 15.532539 12 C 1.320194 2.208125 1.347593 6.798609 14.318644 13 C 3.595822 2.431820 1.441415 4.675169 12.113630 14 C 4.354115 3.396238 2.485027 3.781224 11.376990 15 C 4.509006 3.317692 2.959271 4.648968 12.065420 16 C 4.492448 3.862052 3.570142 5.576039 12.911860 17 C 5.207980 4.489846 4.563056 6.614428 13.695078 18 C 5.914741 4.717777 5.058841 6.856970 13.669911 19 C 5.887464 4.248288 4.617741 6.144459 12.905829 20 C 5.219845 3.514566 3.596662 5.047566 12.119333 21 C 5.778968 4.610836 3.773816 2.380552 9.932646 22 C 6.747535 5.846832 4.852253 1.340981 8.902510 23 C 8.463149 7.976137 6.813705 2.306193 7.773494 24 C 8.873780 8.027909 7.003429 1.340566 6.860257 25 C 10.295927 9.336179 8.366777 2.437849 5.388878 26 C 11.288320 10.500020 9.450649 3.718208 4.831660 27 C 12.607708 11.722602 10.718345 4.859630 3.508417 28 C 13.019384 11.909314 11.021272 5.061035 2.592654 29 C 12.176149 10.902690 10.113545 4.215833 3.511086 30 C 10.807254 9.581275 8.762866 2.830761 4.832779 31 C 14.423269 13.260761 12.403337 6.459203 1.162675 32 H 2.151918 2.099601 3.123988 8.971567 16.450788 33 H 2.150458 3.234708 2.134578 6.585158 14.007608 34 H 4.301522 4.215468 3.689492 5.782252 13.141300 35 H 6.755907 5.622196 6.072547 7.774278 14.327540 36 H 6.288580 4.768531 4.187149 2.556004 9.727479 37 H 9.178053 8.872151 7.658031 3.343205 7.712820 38 H 11.132147 10.557966 9.423608 4.077961 5.630332 39 H 13.402808 12.626098 11.574123 5.823226 3.489778 40 H 12.676636 11.249667 10.566267 4.853722 3.493931 41 H 10.216811 8.837599 8.124594 2.467145 5.651794 42 H 4.205836 2.496011 2.051618 4.782149 11.988594 43 H 3.978649 3.229943 2.077292 4.560208 11.823872 11 12 13 14 15 11 C 0.000000 12 C 2.088643 0.000000 13 C 3.467470 2.520123 0.000000 14 C 4.330996 3.272022 1.549288 0.000000 15 C 4.198330 3.790229 2.563969 1.567075 0.000000 16 C 4.360984 3.989405 3.595588 2.568467 1.398672 17 C 4.867319 4.995328 4.741028 3.841130 2.401438 18 C 5.271154 5.755888 5.125828 4.371778 2.804710 19 C 5.096677 5.585613 4.445143 3.858669 2.417461 20 C 4.556085 4.672675 3.168338 2.590226 1.396021 21 C 5.682838 4.649854 2.496910 1.477425 2.430265 22 C 6.840442 5.523356 3.571517 2.570120 3.619531 23 C 8.826454 7.176202 5.632732 4.735198 5.849593 24 C 9.030529 7.606341 5.681753 4.794667 5.765549 25 C 10.394009 9.031128 7.000699 6.163553 7.040011 26 C 11.499856 9.996879 8.119398 7.298842 8.250241 27 C 12.766323 11.319964 9.355085 8.558421 9.445859 28 C 13.034506 11.762898 9.615564 8.842067 9.598017 29 C 12.076383 10.961171 8.697434 7.937194 8.585897 30 C 10.733268 9.591404 7.356561 6.563746 7.255469 31 C 14.408086 13.170692 10.987880 10.236572 10.951688 32 H 1.081690 3.132760 4.454916 5.288781 4.951625 33 H 3.148936 1.080258 2.850879 3.381175 4.184420 34 H 4.498711 3.754910 3.828697 2.794795 2.179711 35 H 6.069425 6.719960 6.201827 5.455666 3.889038 36 H 5.965897 5.261096 2.902422 2.194490 2.670856 37 H 9.649901 7.891510 6.543907 5.680932 6.811706 38 H 11.470468 9.830006 8.162532 7.346191 8.389851 39 H 13.632004 12.102807 10.235050 9.446166 10.378036 40 H 12.468771 11.503340 9.150336 8.430652 8.956752 41 H 10.031584 9.051912 6.722834 5.951951 6.518930 42 H 3.743885 3.333981 1.087955 2.176915 2.831315 43 H 4.104697 2.768087 1.092869 2.153076 3.496324 16 17 18 19 20 16 C 0.000000 17 C 1.387574 0.000000 18 C 2.433671 1.397488 0.000000 19 C 2.785681 2.384828 1.380368 0.000000 20 C 2.398508 2.733324 2.382992 1.367295 0.000000 21 C 3.548487 4.682995 4.984713 4.266946 2.996344 22 C 4.494259 5.664259 6.084926 5.479670 4.291107 23 C 6.437999 7.627456 8.225950 7.783749 6.662826 24 C 6.545615 7.628113 7.995285 7.386968 6.304980 25 C 7.850384 8.843186 9.089716 8.421889 7.417522 26 C 8.971482 9.999806 10.339874 9.741520 8.729521 27 C 10.196862 11.162022 11.410764 10.769317 9.813577 28 C 10.435566 11.299824 11.377638 10.643505 9.768273 29 C 9.495693 10.296493 10.259664 9.454655 8.620330 30 C 8.170323 9.028852 9.060609 8.273047 7.370244 31 C 11.795136 12.611215 12.627491 11.874488 11.051539 32 H 5.017426 5.265587 5.523328 5.421011 5.115249 33 H 4.317566 5.466087 6.372933 6.252721 5.256445 34 H 1.083467 2.129439 3.399285 3.867631 3.399505 35 H 3.399725 2.143750 1.089501 2.175443 3.386747 36 H 3.947092 4.862307 4.853023 3.900147 2.688314 37 H 7.295021 8.489674 9.167038 8.796008 7.691142 38 H 9.015525 10.111964 10.590426 10.079943 9.026023 39 H 11.077861 12.066812 12.376099 11.777179 10.810756 40 H 9.911946 10.615351 10.437943 9.569546 8.825468 41 H 7.505684 8.296600 8.214612 7.353655 6.488770 42 H 4.063205 5.021667 5.108968 4.182829 2.927375 43 H 4.460790 5.698673 6.167451 5.494465 4.181936 21 22 23 24 25 21 C 0.000000 22 C 1.383641 0.000000 23 C 3.796701 2.428545 0.000000 24 C 3.532324 2.226114 1.401924 0.000000 25 C 4.809549 3.607079 2.553888 1.471631 0.000000 26 C 6.029058 4.733763 3.021360 2.509165 1.401777 27 C 7.226909 5.990810 4.406409 3.778544 2.422305 28 C 7.420465 6.334861 5.219914 4.267633 2.796225 29 C 6.474352 5.549947 4.971430 3.758440 2.422630 30 C 5.108217 4.165321 3.795484 2.479390 1.402376 31 C 8.800221 7.748952 6.624636 5.697591 4.226204 32 H 6.612063 7.821797 9.865733 10.025128 11.369224 33 H 4.659061 5.284437 6.623816 7.226913 8.671799 34 H 3.876758 4.599106 6.246664 6.584378 7.953802 35 H 6.016008 7.073227 9.160630 8.896429 9.928054 36 H 1.085070 2.090016 4.463335 3.872151 4.928371 37 H 4.843028 3.491353 1.081531 2.237451 2.942775 38 H 6.213755 4.850423 2.716376 2.747996 2.167407 39 H 8.162759 6.880388 5.060792 4.654960 3.405965 40 H 6.954296 6.190965 5.916838 4.626488 3.406743 41 H 4.476311 3.774751 4.069032 2.668836 2.149251 42 H 2.699582 3.897490 6.106953 5.914990 7.108524 43 H 2.770212 3.488550 5.219581 5.391063 6.704569 26 27 28 29 30 26 C 0.000000 27 C 1.386059 0.000000 28 C 2.411142 1.401706 0.000000 29 C 2.791952 2.429154 1.402245 0.000000 30 C 2.417672 2.791250 2.410622 1.385324 0.000000 31 C 3.717672 2.451163 1.429980 2.453136 3.718144 32 H 12.506593 13.756790 13.976608 12.974859 11.645934 33 H 9.523781 10.875046 11.434056 10.742528 9.373625 34 H 8.959941 10.240940 10.620406 9.793993 8.448554 35 H 11.173750 12.197806 12.110903 10.976675 9.833401 36 H 6.257019 7.328223 7.315953 6.221860 4.922986 37 H 2.889082 4.222971 5.271846 5.309152 4.319079 38 H 1.084639 2.129567 3.386369 3.876464 3.408607 39 H 2.148019 1.084435 2.158423 3.411169 3.875672 40 H 3.876529 3.411091 2.158819 1.084591 2.148007 41 H 3.396646 3.875329 3.396993 2.146451 1.084142 42 H 8.312884 9.462523 9.571993 8.551596 7.265135 43 H 7.714803 8.964576 9.322501 8.511456 7.186617 31 32 33 34 35 31 C 0.000000 32 H 15.336316 0.000000 33 H 12.852526 4.164724 0.000000 34 H 12.007003 5.227977 3.859045 0.000000 35 H 13.316614 6.175845 7.359138 4.266135 0.000000 36 H 8.632955 6.801003 5.439491 4.512276 5.830694 37 H 6.603975 10.704592 7.233418 6.994552 10.085968 38 H 4.578829 12.506924 9.253303 8.874312 11.453430 39 H 2.672994 14.641588 11.592029 11.053691 13.164212 40 H 2.675687 13.317157 11.371733 10.310895 11.096422 41 H 4.596650 10.898609 8.945895 7.898210 8.974362 42 H 10.894762 4.586016 3.833288 4.531006 6.147097 43 H 10.696696 5.132052 2.763789 4.513736 7.250742 36 37 38 39 40 36 H 0.000000 37 H 5.541785 0.000000 38 H 6.614008 2.217521 0.000000 39 H 8.329991 4.665464 2.451829 0.000000 40 H 6.544005 6.334313 4.961005 4.305877 0.000000 41 H 4.112142 4.802418 4.302584 4.959761 2.479378 42 H 2.678938 7.081666 8.486302 10.395736 8.888307 43 H 3.316437 6.049716 7.677435 9.786847 9.042415 41 42 43 41 H 0.000000 42 H 6.525204 0.000000 43 H 6.673746 1.782281 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149778 0.0583449 0.0552110 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4233872065 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-76523.chk" B after Tr= 0.000010 -0.000006 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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 628. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 2641 2515. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 628. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1774 1236. Error on total polarization charges = 0.00859 SCF Done: E(RAPF) = -1753.54146661 A.U. after 2 cycles NFock= 2 Conv=0.70D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000400 0.000000045 0.000000095 2 9 -0.000001174 -0.000000430 0.000000543 3 9 -0.000000645 0.000000096 -0.000000169 4 8 -0.000000246 0.000000015 -0.000000067 5 1 -0.000000221 -0.000000107 0.000000135 6 7 -0.000000983 0.000000179 -0.000000653 7 7 -0.000001019 0.000000114 -0.000000574 8 7 -0.000000713 0.000000212 -0.000000559 9 7 0.000000407 0.000000018 0.000000004 10 7 0.000001804 0.000000027 0.000000453 11 6 -0.000001169 0.000000140 -0.000000658 12 6 -0.000000706 0.000000200 -0.000000520 13 6 -0.000000444 0.000000167 -0.000000511 14 6 -0.000000372 0.000000084 -0.000000134 15 6 -0.000000663 -0.000000227 0.000000020 16 6 -0.000000757 -0.000000169 0.000000236 17 6 -0.000001038 -0.000000288 0.000000392 18 6 -0.000001251 -0.000000429 0.000000286 19 6 -0.000001144 0.000000027 0.000000057 20 6 -0.000000857 -0.000000271 -0.000000035 21 6 -0.000000131 0.000000000 -0.000000078 22 6 0.000000197 0.000000044 0.000000014 23 6 0.000000763 -0.000000011 0.000000103 24 6 0.000000707 0.000000039 0.000000094 25 6 0.000000930 0.000000036 0.000000216 26 6 0.000001250 0.000000010 0.000000349 27 6 0.000001473 0.000000183 0.000000367 28 6 0.000001366 0.000000034 0.000000411 29 6 0.000001033 -0.000000065 0.000000372 30 6 0.000000824 0.000000077 0.000000214 31 6 0.000001675 -0.000000049 0.000000184 32 1 -0.000001430 0.000000150 -0.000000708 33 1 -0.000000482 0.000000164 -0.000000500 34 1 -0.000000680 -0.000000195 0.000000254 35 1 -0.000001385 -0.000000408 0.000000477 36 1 -0.000000206 0.000000014 -0.000000127 37 1 0.000000974 0.000000035 0.000000211 38 1 0.000001361 0.000000044 0.000000264 39 1 0.000001761 0.000000054 0.000000352 40 1 0.000000978 -0.000000012 0.000000234 41 1 0.000000575 0.000000001 0.000000134 42 1 -0.000000527 0.000000194 -0.000000575 43 1 -0.000000235 0.000000260 -0.000000601 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001804 RMS 0.000000605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000224 RMS 0.000000033 Search for a local minimum. Step number 81 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 81 DE= 8.19D-12 DEPred=-1.09D-12 R=-7.53D+00 Trust test=-7.53D+00 RLast= 2.24D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00063 0.00308 0.00480 0.00558 0.00836 Eigenvalues --- 0.01191 0.01510 0.01532 0.01696 0.01786 Eigenvalues --- 0.01820 0.01874 0.01910 0.02028 0.02064 Eigenvalues --- 0.02066 0.02077 0.02127 0.02132 0.02169 Eigenvalues --- 0.02171 0.02180 0.02201 0.02208 0.02270 Eigenvalues --- 0.02304 0.02377 0.02415 0.02471 0.02514 Eigenvalues --- 0.02535 0.03944 0.04705 0.04797 0.05489 Eigenvalues --- 0.05843 0.06281 0.06553 0.07181 0.07366 Eigenvalues --- 0.07711 0.08354 0.09411 0.12170 0.12677 Eigenvalues --- 0.15080 0.15725 0.15825 0.15908 0.15958 Eigenvalues --- 0.15992 0.16005 0.16006 0.16036 0.16093 Eigenvalues --- 0.16243 0.16610 0.18745 0.20800 0.22035 Eigenvalues --- 0.22666 0.22934 0.23100 0.23563 0.23752 Eigenvalues --- 0.23891 0.24278 0.24476 0.24751 0.24955 Eigenvalues --- 0.25050 0.25202 0.25464 0.25815 0.26133 Eigenvalues --- 0.27302 0.28595 0.31800 0.33313 0.34241 Eigenvalues --- 0.34399 0.34734 0.34967 0.35214 0.35323 Eigenvalues --- 0.35357 0.35389 0.35447 0.35563 0.35744 Eigenvalues --- 0.35841 0.35957 0.36391 0.36774 0.39775 Eigenvalues --- 0.40198 0.40965 0.41337 0.41837 0.42413 Eigenvalues --- 0.42978 0.43657 0.44568 0.45526 0.45617 Eigenvalues --- 0.46356 0.46484 0.46719 0.46912 0.48806 Eigenvalues --- 0.49227 0.50380 0.51455 0.51797 0.52182 Eigenvalues --- 0.53314 0.54277 0.54516 0.55767 0.56827 Eigenvalues --- 0.59807 0.66180 1.26446 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-1.24712837D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.28309841D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006859 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35171 -0.00000 0.00000 0.00000 0.00000 3.35171 R2 3.19143 -0.00000 0.00000 -0.00000 -0.00000 3.19143 R3 2.54395 0.00000 0.00000 0.00000 0.00000 2.54395 R4 2.58843 0.00000 0.00000 0.00000 0.00000 2.58843 R5 1.82715 0.00000 0.00000 0.00000 0.00000 1.82716 R6 2.66266 -0.00000 0.00000 -0.00000 -0.00000 2.66266 R7 2.56906 -0.00000 0.00000 -0.00000 -0.00000 2.56906 R8 2.49480 0.00000 0.00000 -0.00000 -0.00000 2.49480 R9 2.55550 -0.00000 0.00000 -0.00000 -0.00000 2.55549 R10 2.49586 0.00000 0.00000 0.00000 0.00000 2.49586 R11 2.54658 -0.00000 0.00000 0.00000 0.00000 2.54658 R12 2.72388 -0.00000 0.00000 -0.00000 -0.00000 2.72388 R13 2.53409 -0.00000 0.00000 0.00000 0.00000 2.53409 R14 2.53330 -0.00000 0.00000 -0.00000 -0.00000 2.53330 R15 2.19714 0.00000 0.00000 -0.00000 -0.00000 2.19714 R16 2.04410 0.00000 0.00000 -0.00000 -0.00000 2.04410 R17 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92773 -0.00000 0.00000 0.00000 0.00000 2.92773 R19 2.05594 -0.00000 0.00000 0.00000 0.00000 2.05594 R20 2.06522 -0.00000 0.00000 -0.00000 -0.00000 2.06522 R21 2.96134 -0.00000 0.00000 -0.00000 -0.00000 2.96134 R22 2.79193 -0.00000 0.00000 0.00000 0.00000 2.79193 R23 2.64311 -0.00000 0.00000 -0.00000 -0.00000 2.64311 R24 2.63810 0.00000 0.00000 -0.00000 -0.00000 2.63810 R25 2.62214 -0.00000 0.00000 0.00000 0.00000 2.62214 R26 2.04746 -0.00000 0.00000 -0.00000 -0.00000 2.04746 R27 2.64087 -0.00000 0.00000 -0.00000 -0.00000 2.64087 R28 2.60852 0.00000 0.00000 0.00000 0.00000 2.60852 R29 2.05886 -0.00000 0.00000 -0.00000 -0.00000 2.05886 R30 2.58381 0.00000 0.00000 0.00000 0.00000 2.58381 R31 2.61470 -0.00000 0.00000 -0.00000 -0.00000 2.61470 R32 2.05049 -0.00000 0.00000 -0.00000 -0.00000 2.05049 R33 2.64925 0.00000 0.00000 0.00000 0.00000 2.64925 R34 2.04380 -0.00000 0.00000 -0.00000 -0.00000 2.04380 R35 2.78098 0.00000 0.00000 -0.00000 -0.00000 2.78098 R36 2.64897 0.00000 0.00000 0.00000 0.00000 2.64897 R37 2.65011 0.00000 0.00000 -0.00000 -0.00000 2.65011 R38 2.61927 -0.00000 0.00000 -0.00000 -0.00000 2.61927 R39 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R40 2.64884 -0.00000 0.00000 -0.00000 -0.00000 2.64884 R41 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 R42 2.64986 -0.00000 0.00000 -0.00000 -0.00000 2.64986 R43 2.70227 -0.00000 0.00000 -0.00000 -0.00000 2.70227 R44 2.61788 -0.00000 0.00000 -0.00000 -0.00000 2.61788 R45 2.04958 -0.00000 0.00000 0.00000 0.00000 2.04958 R46 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 A1 1.55408 -0.00000 0.00000 -0.00000 -0.00000 1.55408 A2 1.90395 0.00000 0.00000 0.00000 0.00000 1.90395 A3 1.78736 -0.00000 0.00000 0.00000 0.00000 1.78736 A4 1.78522 0.00000 0.00000 0.00000 0.00000 1.78522 A5 1.91534 -0.00000 0.00000 -0.00000 -0.00000 1.91534 A6 2.11169 0.00000 0.00000 0.00000 0.00000 2.11169 A7 2.25562 -0.00000 0.00000 0.00000 0.00000 2.25562 A8 1.95879 -0.00000 0.00000 -0.00000 -0.00000 1.95879 A9 2.01111 -0.00000 0.00000 -0.00000 -0.00000 2.01111 A10 2.15108 0.00000 0.00000 0.00000 0.00000 2.15109 A11 2.12097 0.00000 0.00000 -0.00000 -0.00000 2.12097 A12 1.92573 0.00000 0.00000 -0.00000 -0.00000 1.92573 A13 2.21571 -0.00000 0.00000 -0.00000 -0.00000 2.21571 A14 2.14175 0.00000 0.00000 0.00000 0.00000 2.14175 A15 1.96064 -0.00000 0.00000 0.00000 0.00000 1.96064 A16 1.87779 0.00000 0.00000 0.00000 0.00000 1.87780 A17 1.90825 -0.00000 0.00000 -0.00000 -0.00000 1.90825 A18 1.92050 0.00000 0.00000 -0.00000 -0.00000 1.92050 A19 1.88329 -0.00000 0.00000 0.00000 0.00000 1.88329 A20 1.91325 -0.00000 0.00000 0.00000 0.00000 1.91325 A21 1.83657 -0.00000 0.00000 0.00000 0.00000 1.83657 A22 1.95189 0.00000 0.00000 -0.00000 -0.00000 1.95189 A23 1.95713 -0.00000 0.00000 -0.00000 -0.00000 1.95713 A24 1.93242 -0.00000 0.00000 -0.00000 -0.00000 1.93242 A25 1.93987 0.00000 0.00000 -0.00000 -0.00000 1.93987 A26 1.84811 -0.00000 0.00000 0.00000 0.00000 1.84811 A27 2.09260 0.00000 0.00000 -0.00000 -0.00000 2.09260 A28 2.12556 -0.00000 0.00000 0.00000 0.00000 2.12556 A29 2.06365 -0.00000 0.00000 0.00000 0.00000 2.06365 A30 2.07796 0.00000 0.00000 -0.00000 -0.00000 2.07796 A31 2.13509 -0.00000 0.00000 -0.00000 -0.00000 2.13509 A32 2.06842 -0.00000 0.00000 0.00000 0.00000 2.06842 A33 2.06561 -0.00000 0.00000 -0.00000 -0.00000 2.06561 A34 2.09008 -0.00000 0.00000 -0.00000 -0.00000 2.09008 A35 2.12604 0.00000 0.00000 0.00000 0.00000 2.12604 A36 2.06471 0.00000 0.00000 0.00000 0.00000 2.06471 A37 2.06921 0.00000 0.00000 0.00000 0.00000 2.06921 A38 2.14753 -0.00000 0.00000 -0.00000 -0.00000 2.14753 A39 2.09941 -0.00000 0.00000 -0.00000 -0.00000 2.09941 A40 2.05638 -0.00000 0.00000 0.00000 0.00000 2.05638 A41 2.09590 -0.00000 0.00000 -0.00000 -0.00000 2.09590 A42 2.13015 0.00000 0.00000 0.00000 0.00000 2.13015 A43 2.23128 0.00000 0.00000 -0.00000 -0.00000 2.23128 A44 2.04205 -0.00000 0.00000 0.00000 0.00000 2.04205 A45 2.00983 -0.00000 0.00000 0.00000 0.00000 2.00983 A46 1.96597 0.00000 0.00000 0.00000 0.00000 1.96597 A47 2.19053 0.00000 0.00000 0.00000 0.00000 2.19053 A48 2.12545 -0.00000 0.00000 -0.00000 -0.00000 2.12545 A49 1.94827 -0.00000 0.00000 -0.00000 -0.00000 1.94827 A50 2.09913 0.00000 0.00000 0.00000 0.00000 2.09914 A51 2.23575 -0.00000 0.00000 -0.00000 -0.00000 2.23575 A52 1.99761 -0.00000 0.00000 0.00000 0.00000 1.99761 A53 2.09658 0.00000 0.00000 0.00000 0.00000 2.09659 A54 2.18894 -0.00000 0.00000 -0.00000 -0.00000 2.18894 A55 2.12328 0.00000 0.00000 -0.00000 -0.00000 2.12328 A56 2.08081 0.00000 0.00000 0.00000 0.00000 2.08081 A57 2.07910 -0.00000 0.00000 0.00000 0.00000 2.07910 A58 2.10587 -0.00000 0.00000 -0.00000 -0.00000 2.10587 A59 2.10805 -0.00000 0.00000 -0.00000 -0.00000 2.10805 A60 2.06926 0.00000 0.00000 0.00000 0.00000 2.06926 A61 2.08989 0.00000 0.00000 -0.00000 -0.00000 2.08989 A62 2.09968 -0.00000 0.00000 0.00000 0.00000 2.09968 A63 2.09362 0.00000 0.00000 0.00000 0.00000 2.09362 A64 2.09562 0.00000 0.00000 0.00000 0.00000 2.09562 A65 2.09272 -0.00000 0.00000 -0.00000 -0.00000 2.09272 A66 2.09484 -0.00000 0.00000 -0.00000 -0.00000 2.09484 A67 2.08939 0.00000 0.00000 -0.00000 -0.00000 2.08939 A68 2.09326 0.00000 0.00000 0.00000 0.00000 2.09326 A69 2.10054 -0.00000 0.00000 -0.00000 -0.00000 2.10054 A70 2.10651 -0.00000 0.00000 -0.00000 -0.00000 2.10651 A71 2.07810 0.00000 0.00000 0.00000 0.00000 2.07810 A72 2.09858 0.00000 0.00000 0.00000 0.00000 2.09858 A73 3.14116 -0.00000 0.00000 0.00000 0.00000 3.14117 A74 3.14140 0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00601 -0.00000 0.00000 -0.00000 -0.00000 -0.00601 D2 3.08279 -0.00000 0.00000 -0.00000 -0.00000 3.08279 D3 0.00033 0.00000 0.00000 -0.00000 -0.00000 0.00033 D4 3.13428 0.00000 0.00000 -0.00001 -0.00001 3.13427 D5 -2.88653 0.00000 0.00000 -0.00000 -0.00000 -2.88654 D6 -0.78743 -0.00000 0.00000 -0.00001 -0.00001 -0.78743 D7 1.28560 0.00000 0.00000 -0.00000 -0.00000 1.28560 D8 0.00247 -0.00000 0.00000 -0.00000 -0.00000 0.00247 D9 3.13680 -0.00000 0.00000 -0.00000 -0.00000 3.13680 D10 -0.00473 0.00000 0.00000 0.00000 0.00000 -0.00473 D11 3.13787 -0.00000 0.00000 -0.00000 -0.00000 3.13787 D12 -0.00371 -0.00000 0.00000 0.00000 0.00000 -0.00371 D13 -3.11325 -0.00000 0.00000 -0.00000 -0.00000 -3.11325 D14 0.00075 0.00000 0.00000 -0.00000 -0.00000 0.00074 D15 -3.13372 0.00000 0.00000 -0.00000 -0.00000 -3.13372 D16 0.00561 0.00000 0.00000 -0.00000 -0.00000 0.00561 D17 -3.13694 0.00000 0.00000 -0.00000 -0.00000 -3.13694 D18 3.11173 0.00000 0.00000 0.00000 0.00000 3.11173 D19 -0.03082 0.00000 0.00000 0.00000 0.00000 -0.03082 D20 1.78401 0.00000 0.00000 0.00000 0.00000 1.78401 D21 -0.33228 0.00000 0.00000 0.00000 0.00000 -0.33228 D22 -2.40893 0.00000 0.00000 0.00000 0.00000 -2.40893 D23 -1.31864 0.00000 0.00000 0.00000 0.00000 -1.31864 D24 2.84826 -0.00000 0.00000 0.00000 0.00000 2.84826 D25 0.77161 0.00000 0.00000 0.00000 0.00000 0.77161 D26 0.01022 0.00000 0.00000 0.00000 0.00000 0.01023 D27 -3.08082 0.00000 0.00000 0.00001 0.00001 -3.08081 D28 -0.01016 -0.00000 0.00000 -0.00000 -0.00000 -0.01017 D29 3.14140 -0.00000 0.00000 0.00000 0.00000 3.14140 D30 1.13873 -0.00000 0.00000 -0.00000 -0.00000 1.13872 D31 -0.97318 -0.00000 0.00000 -0.00000 -0.00000 -0.97318 D32 -3.02213 -0.00000 0.00000 -0.00000 -0.00000 -3.02214 D33 -3.05283 0.00000 0.00000 -0.00000 -0.00000 -3.05283 D34 1.11845 -0.00000 0.00000 -0.00000 -0.00000 1.11845 D35 -0.93050 0.00000 0.00000 -0.00000 -0.00000 -0.93051 D36 -0.96598 0.00000 0.00000 -0.00000 -0.00000 -0.96598 D37 -3.07789 -0.00000 0.00000 -0.00000 -0.00000 -3.07789 D38 1.15634 0.00000 0.00000 -0.00000 -0.00000 1.15634 D39 -0.04641 -0.00000 0.00000 -0.00000 -0.00000 -0.04641 D40 -3.13060 0.00000 0.00000 -0.00000 -0.00000 -3.13060 D41 1.99573 -0.00000 0.00000 -0.00000 -0.00000 1.99573 D42 -1.08846 -0.00000 0.00000 -0.00000 -0.00000 -1.08846 D43 -2.18300 -0.00000 0.00000 -0.00001 -0.00001 -2.18300 D44 1.01599 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0.00000 -3.13892 D63 -3.11008 0.00000 0.00000 -0.00000 -0.00000 -3.11008 D64 0.09294 0.00000 0.00000 -0.00000 -0.00000 0.09293 D65 0.09039 -0.00000 0.00000 -0.00000 -0.00000 0.09039 D66 -2.98977 -0.00000 0.00000 -0.00000 -0.00000 -2.98978 D67 -0.03950 0.00000 0.00000 0.00000 0.00000 -0.03950 D68 3.03772 0.00000 0.00000 0.00000 0.00000 3.03773 D69 3.05696 0.00000 0.00000 0.00000 0.00000 3.05696 D70 -0.04207 0.00000 0.00000 0.00000 0.00000 -0.04207 D71 0.07943 0.00000 0.00000 -0.00001 -0.00001 0.07943 D72 -3.11948 0.00000 0.00000 -0.00001 -0.00001 -3.11949 D73 -3.07084 0.00000 0.00000 -0.00000 -0.00000 -3.07084 D74 0.01344 0.00000 0.00000 -0.00000 -0.00000 0.01343 D75 0.00547 -0.00000 0.00000 0.00000 0.00000 0.00548 D76 3.13649 -0.00000 0.00000 -0.00000 -0.00000 3.13649 D77 -3.12772 0.00000 0.00000 0.00001 0.00001 -3.12771 D78 0.00329 0.00000 0.00000 0.00001 0.00001 0.00330 D79 -3.07994 0.00000 0.00000 0.00010 0.00010 -3.07983 D80 0.06167 0.00000 0.00000 0.00010 0.00010 0.06177 D81 0.07279 0.00000 0.00000 0.00011 0.00011 0.07290 D82 -3.06879 0.00000 0.00000 0.00011 0.00011 -3.06869 D83 -3.13895 -0.00000 0.00000 0.00000 0.00000 -3.13895 D84 0.00805 0.00000 0.00000 0.00001 0.00001 0.00806 D85 0.00263 -0.00000 0.00000 0.00000 0.00000 0.00263 D86 -3.13355 0.00000 0.00000 0.00001 0.00001 -3.13354 D87 3.13923 -0.00000 0.00000 -0.00000 -0.00000 3.13923 D88 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D89 -0.00236 -0.00000 0.00000 -0.00000 -0.00000 -0.00236 D90 3.14038 0.00000 0.00000 -0.00000 -0.00000 3.14038 D91 -0.00097 0.00000 0.00000 -0.00000 -0.00000 -0.00097 D92 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D93 3.13533 -0.00000 0.00000 -0.00001 -0.00001 3.13533 D94 -0.00445 -0.00000 0.00000 -0.00001 -0.00001 -0.00445 D95 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D96 3.14129 -0.00000 0.00000 0.00000 0.00000 3.14129 D97 3.13878 -0.00000 0.00000 -0.00000 -0.00000 3.13878 D98 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00211 D99 0.00127 -0.00000 0.00000 0.00000 0.00000 0.00127 D100 -3.14101 -0.00000 0.00000 0.00000 0.00000 -3.14101 D101 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D102 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D103 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D104 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D105 -3.14048 0.00000 0.00000 0.00000 0.00000 -3.14047 D106 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000424 0.000006 NO RMS Displacement 0.000069 0.000004 NO Predicted change in Energy=-1.568856D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189097 5.348777 7.722796 2 9 0 -0.345411 7.423409 1.452374 3 9 0 2.948279 10.165693 4.809980 4 8 0 2.718508 5.927430 5.037915 5 1 0 1.770773 5.741478 4.992150 6 7 0 5.181575 6.079607 1.631577 7 7 0 4.919081 8.144113 2.521573 8 7 0 4.750285 7.192587 3.467537 9 7 0 1.878804 7.720684 8.749004 10 7 0 -0.095677 9.158451 15.950914 11 6 0 5.175245 7.425955 1.443142 12 6 0 4.906169 5.971945 2.918228 13 6 0 4.411827 7.545776 4.823406 14 6 0 2.910766 7.319999 5.133459 15 6 0 2.010852 8.103662 4.117708 16 6 0 1.194633 7.402389 3.224240 17 6 0 0.434525 8.112721 2.306075 18 6 0 0.409037 9.509931 2.294799 19 6 0 1.248582 10.186724 3.156503 20 6 0 2.045492 9.496301 4.026989 21 6 0 2.558651 7.840121 6.470722 22 6 0 2.200600 7.117796 7.595226 23 6 0 1.755461 5.497125 9.348254 24 6 0 1.636416 6.840599 9.730744 25 6 0 1.267195 7.315451 11.073832 26 6 0 1.078184 6.427466 12.141885 27 6 0 0.727528 6.897147 13.397911 28 6 0 0.561007 8.273571 13.604085 29 6 0 0.749928 9.170857 12.543199 30 6 0 1.099975 8.690655 11.291801 31 6 0 0.198913 8.761892 14.898408 32 1 0 5.370874 7.891856 0.486732 33 1 0 4.811299 5.058977 3.487831 34 1 0 1.176812 6.319850 3.183080 35 1 0 -0.311520 10.012510 1.650421 36 1 0 2.570855 8.917495 6.599151 37 1 0 1.598790 4.614579 9.953461 38 1 0 1.207787 5.359298 12.005275 39 1 0 0.583513 6.205105 14.220308 40 1 0 0.621033 10.235488 12.705322 41 1 0 1.247501 9.376685 10.465386 42 1 0 4.667942 8.593785 4.963865 43 1 0 4.993812 6.930059 5.513732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.074321 0.000000 3 F 5.680100 5.444450 0.000000 4 O 2.797088 4.947894 4.250603 0.000000 5 H 2.790275 4.453891 4.581854 0.966889 0.000000 6 N 6.825833 5.690826 5.637903 4.206304 4.800141 7 N 6.505339 5.420099 3.634234 4.011007 4.667788 8 N 5.297788 5.484549 3.726760 2.862661 3.647966 9 N 2.602947 7.633892 4.757915 4.206310 4.247691 10 N 9.350708 14.604123 11.593128 11.724022 11.629869 11 C 7.257121 5.520665 4.878641 4.604729 5.198399 12 C 5.554700 5.642213 4.999958 3.046459 3.766294 13 C 4.263074 5.831822 3.001019 2.352103 3.202988 14 C 3.333345 4.915666 2.864266 1.409021 1.952250 15 C 4.540685 3.621978 2.368540 2.466485 2.530257 16 C 5.044134 2.347698 3.636715 2.790541 2.493205 17 C 6.329200 1.346201 4.099170 4.177921 3.824049 18 C 7.067317 2.373277 3.633718 5.068792 4.830245 19 C 6.718730 3.616736 2.371370 4.882825 4.837613 20 C 5.557119 4.079454 1.369738 3.769850 3.886606 21 C 2.812660 5.813006 2.884122 2.395178 2.685373 22 C 1.773651 6.656590 4.195985 2.867933 2.975736 23 C 1.688834 8.394591 6.619235 4.437527 4.362979 24 C 2.561805 8.532216 6.082035 4.901780 4.866250 25 C 3.993389 9.756260 7.084191 6.361227 6.302209 26 C 4.682525 10.829781 8.439693 7.308015 7.215883 27 C 6.061399 12.005165 9.453448 8.648346 8.548728 28 C 6.767175 12.215091 9.306744 9.139937 9.057618 29 C 6.317895 11.280946 8.100934 8.409781 8.355903 30 C 5.009205 10.025437 6.899708 7.026106 6.988077 31 C 8.191434 13.523448 10.550168 10.564651 10.475094 32 H 8.303709 5.816169 5.452501 5.622035 6.154969 33 H 4.989475 6.027046 5.594415 2.745313 3.460286 34 H 4.751497 2.555455 4.536012 2.443611 1.989985 35 H 8.054640 2.596886 4.542308 6.110979 5.809029 36 H 3.760860 6.101329 2.213952 3.376351 3.648242 37 H 2.421440 9.161764 7.687092 5.209600 5.090588 38 H 4.393485 10.864469 8.826269 7.151864 7.046058 39 H 6.747507 12.859522 10.480107 9.431418 9.315763 40 H 7.152925 11.639185 8.231486 9.041454 9.000614 41 H 4.963109 9.358795 5.958087 6.596868 6.591271 42 H 4.928128 6.231698 2.334912 3.303820 4.065715 43 H 3.904721 6.726464 3.892146 2.531536 3.474586 6 7 8 9 10 6 N 0.000000 7 N 2.263444 0.000000 8 N 2.189859 1.352310 0.000000 9 N 8.016183 6.942872 6.034748 0.000000 10 N 15.568304 14.370939 13.534500 7.604818 0.000000 11 C 1.359486 1.320751 2.081640 8.020536 15.532534 12 C 1.320194 2.208125 1.347593 6.798600 14.318631 13 C 3.595822 2.431819 1.441415 4.675160 12.113619 14 C 4.354116 3.396240 2.485028 3.781224 11.376992 15 C 4.509006 3.317692 2.959270 4.648979 12.065438 16 C 4.492442 3.862047 3.570136 5.576058 12.911890 17 C 5.207973 4.489841 4.563050 6.614451 13.695120 18 C 5.914736 4.717773 5.058837 6.856994 13.669958 19 C 5.887465 4.248289 4.617740 6.144477 12.905865 20 C 5.219848 3.514570 3.596664 5.047576 12.119354 21 C 5.778967 4.610837 3.773815 2.380551 9.932648 22 C 6.747529 5.846829 4.852247 1.340981 8.902511 23 C 8.463135 7.976127 6.813692 2.306194 7.773490 24 C 8.873768 8.027900 7.003416 1.340566 6.860256 25 C 10.295915 9.336171 8.366764 2.437849 5.388877 26 C 11.288286 10.499989 9.450611 3.718205 4.831659 27 C 12.607677 11.722575 10.718311 4.859628 3.508417 28 C 13.019373 11.909309 11.021261 5.061036 2.592654 29 C 12.176158 10.902708 10.113559 4.215837 3.511086 30 C 10.807265 9.581294 8.762882 2.830766 4.832778 31 C 14.423258 13.260757 12.403327 6.459204 1.162675 32 H 2.151918 2.099601 3.123988 8.971565 16.450786 33 H 2.150458 3.234708 2.134579 6.585147 14.007589 34 H 4.301512 4.215460 3.689484 5.782269 13.141327 35 H 6.755900 5.622189 6.072541 7.774307 14.327599 36 H 6.288582 4.768535 4.187151 2.556004 9.727483 37 H 9.178039 8.872141 7.658019 3.343204 7.712810 38 H 11.132091 10.557912 9.423546 4.077954 5.630333 39 H 13.402764 12.626056 11.574074 5.823223 3.489778 40 H 12.676660 11.249703 10.566298 4.853728 3.493931 41 H 10.216841 8.837641 8.124634 2.467154 5.651794 42 H 4.205836 2.496010 2.051618 4.782140 11.988584 43 H 3.978649 3.229942 2.077291 4.560191 11.823849 11 12 13 14 15 11 C 0.000000 12 C 2.088643 0.000000 13 C 3.467469 2.520123 0.000000 14 C 4.330997 3.272022 1.549288 0.000000 15 C 4.198330 3.790229 2.563968 1.567075 0.000000 16 C 4.360979 3.989399 3.595585 2.568466 1.398672 17 C 4.867312 4.995323 4.741024 3.841130 2.401438 18 C 5.271149 5.755884 5.125825 4.371778 2.804710 19 C 5.096678 5.585613 4.445142 3.858669 2.417461 20 C 4.556089 4.672677 3.168339 2.590226 1.396021 21 C 5.682839 4.649853 2.496909 1.477425 2.430269 22 C 6.840439 5.523349 3.571509 2.570120 3.619539 23 C 8.826443 7.176186 5.632717 4.735197 5.849604 24 C 9.030520 7.606327 5.681738 4.794665 5.765561 25 C 10.394001 9.031114 7.000686 6.163553 7.040026 26 C 11.499826 9.996840 8.119356 7.298836 8.250267 27 C 12.766296 11.319928 9.355048 8.558416 9.445885 28 C 13.034499 11.762884 9.615552 8.842068 9.598034 29 C 12.076398 10.961179 8.697449 7.937200 8.585903 30 C 10.733284 9.591414 7.356579 6.563752 7.255472 31 C 14.408080 13.170678 10.987868 10.236573 10.951706 32 H 1.081690 3.132760 4.454916 5.288783 4.951626 33 H 3.148936 1.080258 2.850879 3.381174 4.184419 34 H 4.498702 3.754901 3.828693 2.794794 2.179711 35 H 6.069417 6.719954 6.201824 5.455667 3.889038 36 H 5.965900 5.261098 2.902424 2.194490 2.670858 37 H 9.649891 7.891495 6.543895 5.680932 6.811718 38 H 11.470416 9.829943 8.162464 7.346179 8.389884 39 H 13.631964 12.102756 10.234997 9.446159 10.378070 40 H 12.468802 11.503364 9.150370 8.430662 8.956751 41 H 10.031620 9.051944 6.722881 5.951962 6.518919 42 H 3.743885 3.333981 1.087955 2.176915 2.831312 43 H 4.104696 2.768087 1.092869 2.153077 3.496323 16 17 18 19 20 16 C 0.000000 17 C 1.387574 0.000000 18 C 2.433671 1.397488 0.000000 19 C 2.785682 2.384828 1.380369 0.000000 20 C 2.398508 2.733323 2.382992 1.367295 0.000000 21 C 3.548493 4.683001 4.984720 4.266951 2.996347 22 C 4.494272 5.664275 6.084942 5.479682 4.291114 23 C 6.438021 7.627483 8.225976 7.783768 6.662836 24 C 6.545638 7.628141 7.995315 7.386990 6.304991 25 C 7.850409 8.843220 9.089752 8.421916 7.417537 26 C 8.971534 9.999877 10.339944 9.741568 8.729546 27 C 10.196913 11.162091 11.410835 10.769366 9.813603 28 C 10.435594 11.299863 11.377681 10.643537 9.768292 29 C 9.495697 10.296497 10.259672 9.454666 8.620339 30 C 8.170321 9.028849 9.060610 8.273052 7.370249 31 C 11.795165 12.611256 12.627536 11.874523 11.051559 32 H 5.017421 5.265580 5.523323 5.421013 5.115254 33 H 4.317561 5.466082 6.372929 6.252721 5.256447 34 H 1.083467 2.129440 3.399285 3.867631 3.399505 35 H 3.399726 2.143750 1.089501 2.175443 3.386747 36 H 3.947095 4.862311 4.853028 3.900151 2.688316 37 H 7.295042 8.489700 9.167065 8.796027 7.691152 38 H 9.015596 10.112060 10.590519 10.080004 9.026051 39 H 11.077927 12.066903 12.376190 11.777240 10.810787 40 H 9.911932 10.615331 10.437929 9.569543 8.825471 41 H 7.505654 8.296559 8.214576 7.353635 6.488764 42 H 4.063200 5.021662 5.108963 4.182826 2.927373 43 H 4.460788 5.698670 6.167449 5.494464 4.181936 21 22 23 24 25 21 C 0.000000 22 C 1.383641 0.000000 23 C 3.796701 2.428545 0.000000 24 C 3.532323 2.226113 1.401924 0.000000 25 C 4.809549 3.607079 2.553886 1.471630 0.000000 26 C 6.029052 4.733760 3.021359 2.509164 1.401777 27 C 7.226905 5.990808 4.406407 3.778543 2.422304 28 C 7.420467 6.334862 5.219911 4.267632 2.796225 29 C 6.474359 5.549951 4.971426 3.758440 2.422630 30 C 5.108224 4.165325 3.795480 2.479391 1.402376 31 C 8.800222 7.748953 6.624632 5.697590 4.226203 32 H 6.612065 7.821795 9.865724 10.025122 11.369218 33 H 4.659059 5.284428 6.623797 7.226896 8.671780 34 H 3.876763 4.599119 6.246686 6.584400 7.953827 35 H 6.016016 7.073246 9.160663 8.896465 9.928099 36 H 1.085070 2.090016 4.463335 3.872150 4.928371 37 H 4.843028 3.491353 1.081531 2.237450 2.942771 38 H 6.213743 4.850416 2.716377 2.747993 2.167406 39 H 8.162753 6.880385 5.060791 4.654959 3.405965 40 H 6.954307 6.190971 5.916833 4.626488 3.406743 41 H 4.476325 3.774758 4.069028 2.668836 2.149251 42 H 2.699580 3.897483 6.106939 5.914976 7.108510 43 H 2.770208 3.488537 5.219557 5.391039 6.704545 26 27 28 29 30 26 C 0.000000 27 C 1.386059 0.000000 28 C 2.411141 1.401706 0.000000 29 C 2.791952 2.429154 1.402245 0.000000 30 C 2.417672 2.791251 2.410622 1.385324 0.000000 31 C 3.717671 2.451162 1.429979 2.453136 3.718144 32 H 12.506566 13.756767 13.976604 12.974875 11.645951 33 H 9.523737 10.875005 11.434037 10.742532 9.373632 34 H 8.959994 10.240991 10.620433 9.793994 8.448550 35 H 11.173837 12.197894 12.110957 10.976687 9.833404 36 H 6.257013 7.328219 7.315957 6.221871 4.922998 37 H 2.889081 4.222967 5.271838 5.309141 4.319070 38 H 1.084639 2.129568 3.386370 3.876464 3.408607 39 H 2.148019 1.084435 2.158423 3.411169 3.875673 40 H 3.876529 3.411091 2.158819 1.084591 2.148007 41 H 3.396646 3.875329 3.396993 2.146451 1.084142 42 H 8.312837 9.462482 9.571982 8.551617 7.265160 43 H 7.714736 8.964515 9.322478 8.511471 7.186637 31 32 33 34 35 31 C 0.000000 32 H 15.336314 0.000000 33 H 12.852508 4.164724 0.000000 34 H 12.007030 5.227968 3.859037 0.000000 35 H 13.316671 6.175836 7.359133 4.266136 0.000000 36 H 8.632959 6.801007 5.439491 4.512278 5.830701 37 H 6.603965 10.704583 7.233400 6.994574 10.086000 38 H 4.578830 12.506877 9.253235 8.874387 11.453544 39 H 2.672994 14.641552 11.591974 11.053758 13.164325 40 H 2.675686 13.317189 11.371752 10.310878 11.096405 41 H 4.596649 10.898644 8.945923 7.898179 8.974320 42 H 10.894751 4.586015 3.833288 4.531000 6.147092 43 H 10.696672 5.132051 2.763790 4.513732 7.250739 36 37 38 39 40 36 H 0.000000 37 H 5.541785 0.000000 38 H 6.613992 2.217529 0.000000 39 H 8.329983 4.665463 2.451831 0.000000 40 H 6.544023 6.334301 4.961005 4.305877 0.000000 41 H 4.112164 4.802408 4.302584 4.959762 2.479378 42 H 2.678940 7.081655 8.486226 10.395676 8.888352 43 H 3.316437 6.049695 7.677331 9.786764 9.042457 41 42 43 41 H 0.000000 42 H 6.525265 0.000000 43 H 6.673807 1.782281 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149786 0.0583448 0.0552108 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4230303905 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-76523.chk" B after Tr= -0.000095 0.000054 -0.000031 Rot= 1.000000 -0.000001 0.000000 0.000004 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3242. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1739 548. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3242. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 1739 548. Error on total polarization charges = 0.00859 SCF Done: E(RAPF) = -1753.54146661 A.U. after 6 cycles NFock= 6 Conv=0.14D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000439 -0.000000016 0.000000047 2 9 -0.000001143 -0.000000411 0.000000561 3 9 -0.000000815 -0.000000067 -0.000000315 4 8 -0.000000282 -0.000000124 -0.000000070 5 1 -0.000000171 -0.000000065 0.000000141 6 7 -0.000000914 0.000000102 -0.000000589 7 7 -0.000001076 0.000000206 -0.000000695 8 7 -0.000000607 0.000000117 -0.000000572 9 7 0.000000398 0.000000004 -0.000000047 10 7 0.000001814 0.000000032 0.000000463 11 6 -0.000001192 0.000000238 -0.000000602 12 6 -0.000000810 0.000000147 -0.000000601 13 6 -0.000000528 0.000000119 -0.000000446 14 6 -0.000000278 0.000000202 -0.000000240 15 6 -0.000000627 -0.000000164 0.000000143 16 6 -0.000000811 -0.000000117 0.000000158 17 6 -0.000001076 -0.000000395 0.000000305 18 6 -0.000001141 -0.000000205 0.000000383 19 6 -0.000001037 -0.000000429 0.000000225 20 6 -0.000000800 0.000000142 -0.000000087 21 6 -0.000000132 0.000000028 -0.000000242 22 6 0.000000133 0.000000076 0.000000143 23 6 0.000000754 0.000000136 0.000000120 24 6 0.000000670 -0.000000075 0.000000342 25 6 0.000000934 0.000000037 0.000000166 26 6 0.000001292 0.000000044 0.000000150 27 6 0.000001486 -0.000000074 0.000000343 28 6 0.000001421 -0.000000003 0.000000247 29 6 0.000001080 0.000000117 0.000000181 30 6 0.000000864 -0.000000078 0.000000158 31 6 0.000001539 0.000000096 0.000000601 32 1 -0.000001430 0.000000144 -0.000000712 33 1 -0.000000485 0.000000207 -0.000000487 34 1 -0.000000703 -0.000000235 0.000000278 35 1 -0.000001439 -0.000000430 0.000000480 36 1 -0.000000207 0.000000073 -0.000000116 37 1 0.000000964 0.000000012 0.000000201 38 1 0.000001323 0.000000058 0.000000289 39 1 0.000001724 0.000000037 0.000000410 40 1 0.000000995 0.000000018 0.000000277 41 1 0.000000599 0.000000016 0.000000159 42 1 -0.000000494 0.000000220 -0.000000579 43 1 -0.000000231 0.000000263 -0.000000573 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001814 RMS 0.000000607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000247 RMS 0.000000040 Search for a local minimum. Step number 82 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 82 DE= -1.14D-11 DEPred=-1.57D-11 R= 7.25D-01 Trust test= 7.25D-01 RLast= 2.15D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00060 0.00311 0.00479 0.00594 0.00844 Eigenvalues --- 0.01187 0.01509 0.01534 0.01698 0.01787 Eigenvalues --- 0.01820 0.01880 0.01905 0.02027 0.02064 Eigenvalues --- 0.02066 0.02084 0.02127 0.02132 0.02169 Eigenvalues --- 0.02171 0.02178 0.02201 0.02209 0.02244 Eigenvalues --- 0.02305 0.02379 0.02419 0.02471 0.02515 Eigenvalues --- 0.02531 0.03936 0.04705 0.04801 0.05490 Eigenvalues --- 0.05867 0.06242 0.06558 0.07184 0.07369 Eigenvalues --- 0.07704 0.08354 0.09420 0.12153 0.12659 Eigenvalues --- 0.15109 0.15727 0.15849 0.15908 0.15958 Eigenvalues --- 0.15992 0.16005 0.16006 0.16037 0.16093 Eigenvalues --- 0.16230 0.16604 0.18803 0.20699 0.22036 Eigenvalues --- 0.22669 0.22941 0.23098 0.23557 0.23749 Eigenvalues --- 0.23899 0.24302 0.24476 0.24780 0.24945 Eigenvalues --- 0.25048 0.25211 0.25474 0.25815 0.26165 Eigenvalues --- 0.27323 0.28594 0.31767 0.33312 0.34233 Eigenvalues --- 0.34394 0.34728 0.34966 0.35215 0.35326 Eigenvalues --- 0.35357 0.35380 0.35448 0.35563 0.35741 Eigenvalues --- 0.35841 0.35954 0.36366 0.36759 0.39771 Eigenvalues --- 0.40289 0.40568 0.41356 0.41761 0.42403 Eigenvalues --- 0.42934 0.43707 0.44582 0.45524 0.45675 Eigenvalues --- 0.46312 0.46494 0.46735 0.46929 0.48780 Eigenvalues --- 0.49236 0.50346 0.51492 0.51687 0.52159 Eigenvalues --- 0.53293 0.54231 0.54478 0.55786 0.56876 Eigenvalues --- 0.59804 0.66187 1.26436 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-1.70574413D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53668 0.46332 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003258 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35171 0.00000 -0.00000 0.00000 -0.00000 3.35171 R2 3.19143 0.00000 0.00000 -0.00000 0.00000 3.19143 R3 2.54395 -0.00000 -0.00000 -0.00000 -0.00000 2.54395 R4 2.58843 -0.00000 -0.00000 -0.00000 -0.00000 2.58843 R5 1.82716 -0.00000 -0.00000 -0.00000 -0.00000 1.82716 R6 2.66266 0.00000 0.00000 0.00000 0.00000 2.66266 R7 2.56906 0.00000 0.00000 0.00000 0.00000 2.56906 R8 2.49480 -0.00000 0.00000 0.00000 0.00000 2.49480 R9 2.55549 0.00000 0.00000 0.00000 0.00000 2.55550 R10 2.49586 -0.00000 -0.00000 -0.00000 -0.00000 2.49586 R11 2.54658 -0.00000 -0.00000 -0.00000 -0.00000 2.54658 R12 2.72388 0.00000 0.00000 0.00000 0.00000 2.72388 R13 2.53409 -0.00000 -0.00000 -0.00000 -0.00000 2.53409 R14 2.53330 0.00000 0.00000 0.00000 0.00000 2.53330 R15 2.19714 0.00000 0.00000 0.00000 0.00000 2.19714 R16 2.04410 0.00000 0.00000 0.00000 0.00000 2.04410 R17 2.04139 -0.00000 -0.00000 0.00000 -0.00000 2.04139 R18 2.92773 -0.00000 -0.00000 -0.00000 -0.00000 2.92773 R19 2.05594 0.00000 -0.00000 0.00000 0.00000 2.05594 R20 2.06522 0.00000 0.00000 0.00000 0.00000 2.06522 R21 2.96134 -0.00000 0.00000 -0.00000 -0.00000 2.96134 R22 2.79193 0.00000 -0.00000 -0.00000 -0.00000 2.79193 R23 2.64311 0.00000 0.00000 0.00000 0.00000 2.64311 R24 2.63810 -0.00000 0.00000 0.00000 0.00000 2.63810 R25 2.62214 -0.00000 -0.00000 -0.00000 -0.00000 2.62214 R26 2.04746 0.00000 0.00000 0.00000 0.00000 2.04746 R27 2.64087 0.00000 0.00000 0.00000 0.00000 2.64087 R28 2.60852 -0.00000 -0.00000 -0.00000 -0.00000 2.60852 R29 2.05886 0.00000 0.00000 0.00000 0.00000 2.05886 R30 2.58381 -0.00000 -0.00000 -0.00000 -0.00000 2.58381 R31 2.61470 0.00000 0.00000 0.00000 0.00000 2.61470 R32 2.05049 0.00000 0.00000 0.00000 0.00000 2.05049 R33 2.64925 -0.00000 -0.00000 -0.00000 -0.00000 2.64925 R34 2.04380 0.00000 0.00000 0.00000 0.00000 2.04380 R35 2.78098 -0.00000 0.00000 -0.00000 0.00000 2.78098 R36 2.64897 -0.00000 -0.00000 -0.00000 -0.00000 2.64897 R37 2.65011 -0.00000 0.00000 -0.00000 0.00000 2.65011 R38 2.61927 0.00000 0.00000 0.00000 0.00000 2.61927 R39 2.04967 -0.00000 -0.00000 -0.00000 -0.00000 2.04967 R40 2.64884 0.00000 0.00000 0.00000 0.00000 2.64884 R41 2.04929 0.00000 0.00000 -0.00000 0.00000 2.04929 R42 2.64986 0.00000 0.00000 0.00000 0.00000 2.64986 R43 2.70227 0.00000 0.00000 0.00000 0.00000 2.70227 R44 2.61788 0.00000 0.00000 0.00000 0.00000 2.61788 R45 2.04958 0.00000 -0.00000 -0.00000 -0.00000 2.04958 R46 2.04873 -0.00000 -0.00000 0.00000 -0.00000 2.04873 A1 1.55408 0.00000 0.00000 -0.00000 -0.00000 1.55408 A2 1.90395 -0.00000 -0.00000 -0.00000 -0.00000 1.90395 A3 1.78736 -0.00000 -0.00000 -0.00000 -0.00000 1.78736 A4 1.78522 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0.07352 D59 3.14095 -0.00000 -0.00000 -0.00000 -0.00000 3.14095 D60 -0.05873 -0.00000 -0.00000 -0.00000 -0.00000 -0.05873 D61 0.06076 -0.00000 -0.00000 -0.00000 -0.00000 0.06076 D62 -3.13892 -0.00000 -0.00000 -0.00000 -0.00000 -3.13892 D63 -3.11008 0.00000 0.00000 0.00000 0.00000 -3.11008 D64 0.09293 0.00000 0.00000 0.00000 0.00000 0.09293 D65 0.09039 0.00000 0.00000 0.00000 0.00000 0.09039 D66 -2.98978 0.00000 0.00000 0.00000 0.00000 -2.98978 D67 -0.03950 -0.00000 -0.00000 -0.00000 -0.00000 -0.03950 D68 3.03773 -0.00000 -0.00000 -0.00000 -0.00000 3.03772 D69 3.05696 0.00000 -0.00000 -0.00000 -0.00000 3.05696 D70 -0.04207 -0.00000 -0.00000 -0.00000 -0.00000 -0.04207 D71 0.07943 -0.00000 0.00000 0.00000 0.00000 0.07943 D72 -3.11949 -0.00000 0.00000 0.00000 0.00001 -3.11948 D73 -3.07084 -0.00000 0.00000 0.00000 0.00000 -3.07084 D74 0.01343 -0.00000 0.00000 0.00000 0.00000 0.01343 D75 0.00548 0.00000 -0.00000 0.00000 -0.00000 0.00548 D76 3.13649 0.00000 0.00000 -0.00000 0.00000 3.13649 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-0.00100 0.00000 0.00000 -0.00000 0.00000 -0.00100 D96 3.14129 0.00000 -0.00000 -0.00000 -0.00000 3.14129 D97 3.13878 0.00000 0.00000 -0.00000 0.00000 3.13878 D98 -0.00211 0.00000 0.00000 -0.00000 0.00000 -0.00211 D99 0.00127 0.00000 -0.00000 -0.00000 -0.00000 0.00127 D100 -3.14101 0.00000 -0.00000 0.00000 -0.00000 -3.14101 D101 -3.14102 0.00000 0.00000 -0.00000 0.00000 -3.14102 D102 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D103 0.00042 -0.00000 -0.00000 0.00000 -0.00000 0.00042 D104 3.14086 0.00000 -0.00000 0.00000 -0.00000 3.14086 D105 -3.14047 -0.00000 -0.00000 -0.00000 -0.00000 -3.14047 D106 -0.00004 0.00000 -0.00000 0.00000 -0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000201 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.026609D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189117 5.348776 7.722799 2 9 0 -0.345426 7.423386 1.452398 3 9 0 2.948275 10.165692 4.809975 4 8 0 2.718529 5.927428 5.037918 5 1 0 1.770795 5.741470 4.992155 6 7 0 5.181578 6.079621 1.631567 7 7 0 4.919073 8.144125 2.521564 8 7 0 4.750290 7.192597 3.467529 9 7 0 1.878812 7.720683 8.749003 10 7 0 -0.095693 9.158459 15.950905 11 6 0 5.175237 7.425969 1.443132 12 6 0 4.906179 5.971957 2.918219 13 6 0 4.411837 7.545785 4.823399 14 6 0 2.910778 7.319998 5.133460 15 6 0 2.010853 8.103655 4.117714 16 6 0 1.194631 7.402376 3.224252 17 6 0 0.434512 8.112703 2.306093 18 6 0 0.409015 9.509913 2.294817 19 6 0 1.248564 10.186712 3.156513 20 6 0 2.045485 9.496295 4.026993 21 6 0 2.558663 7.840120 6.470723 22 6 0 2.200614 7.117795 7.595227 23 6 0 1.755475 5.497124 9.348256 24 6 0 1.636422 6.840598 9.730744 25 6 0 1.267195 7.315451 11.073830 26 6 0 1.078127 6.427463 12.141870 27 6 0 0.727467 6.897147 13.397894 28 6 0 0.560999 8.273575 13.604079 29 6 0 0.749976 9.170864 12.543206 30 6 0 1.100027 8.690659 11.291810 31 6 0 0.198901 8.761898 14.898400 32 1 0 5.370857 7.891871 0.486721 33 1 0 4.811319 5.058988 3.487823 34 1 0 1.176815 6.319838 3.183094 35 1 0 -0.311552 10.012488 1.650447 36 1 0 2.570864 8.917494 6.599151 37 1 0 1.598809 4.614577 9.953463 38 1 0 1.207684 5.359291 12.005252 39 1 0 0.583407 6.205102 14.220282 40 1 0 0.621122 10.235499 12.705337 41 1 0 1.247596 9.376692 10.465404 42 1 0 4.667946 8.593795 4.963858 43 1 0 4.993828 6.930071 5.513723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.074309 0.000000 3 F 5.680101 5.444449 0.000000 4 O 2.797089 4.947895 4.250603 0.000000 5 H 2.790273 4.453887 4.581854 0.966889 0.000000 6 N 6.825839 5.690833 5.637898 4.206305 4.800139 7 N 6.505343 5.420104 3.634227 4.011007 4.667785 8 N 5.297793 5.484554 3.726756 2.862661 3.647964 9 N 2.602946 7.633876 4.757916 4.206310 4.247689 10 N 9.350710 14.604093 11.593127 11.724023 11.629867 11 C 7.257125 5.520671 4.878634 4.604729 5.198396 12 C 5.554707 5.642219 4.999954 3.046459 3.766293 13 C 4.263080 5.831824 3.001017 2.352103 3.202988 14 C 3.333345 4.915666 2.864266 1.409021 1.952250 15 C 4.540680 3.621978 2.368540 2.466485 2.530256 16 C 5.044125 2.347698 3.636715 2.790541 2.493201 17 C 6.329190 1.346201 4.099170 4.177922 3.824046 18 C 7.067306 2.373278 3.633718 5.068792 4.830242 19 C 6.718723 3.616736 2.371370 4.882825 4.837611 20 C 5.557115 4.079454 1.369738 3.769850 3.886605 21 C 2.812660 5.813001 2.884123 2.395178 2.685374 22 C 1.773651 6.656579 4.195986 2.867933 2.975735 23 C 1.688834 8.394571 6.619236 4.437527 4.362975 24 C 2.561805 8.532196 6.082037 4.901780 4.866247 25 C 3.993390 9.756236 7.084192 6.361228 6.302207 26 C 4.682527 10.829736 8.439697 7.308016 7.215872 27 C 6.061401 12.005120 9.453451 8.648346 8.548718 28 C 6.767176 12.215063 9.306743 9.139938 9.057616 29 C 6.317896 11.280939 8.100930 8.409782 8.355908 30 C 5.009206 10.025434 6.899705 7.026106 6.988083 31 C 8.191435 13.523420 10.550167 10.564652 10.475091 32 H 8.303712 5.816176 5.452494 5.622035 6.154966 33 H 4.989484 6.027052 5.594412 2.745315 3.460286 34 H 4.751488 2.555454 4.536012 2.443612 1.989980 35 H 8.054627 2.596886 4.542308 6.110979 5.809025 36 H 3.760860 6.101325 2.213953 3.376352 3.648243 37 H 2.421440 9.161744 7.687093 5.209600 5.090584 38 H 4.393487 10.864408 8.826276 7.151866 7.046041 39 H 6.747509 12.859463 10.480112 9.431418 9.315749 40 H 7.152926 11.639193 8.231479 9.041455 9.000623 41 H 4.963109 9.358814 5.958079 6.596869 6.591285 42 H 4.928133 6.231702 2.334911 3.303820 4.065715 43 H 3.904730 6.726466 3.892144 2.531535 3.474585 6 7 8 9 10 6 N 0.000000 7 N 2.263444 0.000000 8 N 2.189859 1.352310 0.000000 9 N 8.016187 6.942874 6.034752 0.000000 10 N 15.568310 14.370942 13.534506 7.604818 0.000000 11 C 1.359486 1.320751 2.081640 8.020538 15.532537 12 C 1.320194 2.208125 1.347593 6.798605 14.318639 13 C 3.595822 2.431820 1.441415 4.675165 12.113626 14 C 4.354116 3.396238 2.485027 3.781224 11.376991 15 C 4.509007 3.317692 2.959271 4.648972 12.065428 16 C 4.492446 3.862050 3.570140 5.576047 12.911873 17 C 5.207979 4.489844 4.563054 6.614437 13.695095 18 C 5.914741 4.717776 5.058841 6.856979 13.669930 19 C 5.887466 4.248289 4.617742 6.144466 12.905844 20 C 5.219847 3.514568 3.596664 5.047570 12.119343 21 C 5.778968 4.610836 3.773816 2.380552 9.932647 22 C 6.747533 5.846831 4.852251 1.340981 8.902510 23 C 8.463142 7.976132 6.813699 2.306193 7.773492 24 C 8.873775 8.027905 7.003423 1.340566 6.860256 25 C 10.295922 9.336176 8.366771 2.437849 5.388878 26 C 11.288303 10.500004 9.450630 3.718206 4.831660 27 C 12.607693 11.722589 10.718328 4.859629 3.508417 28 C 13.019380 11.909312 11.021267 5.061036 2.592654 29 C 12.176155 10.902701 10.113554 4.215835 3.511086 30 C 10.807261 9.581286 8.762876 2.830764 4.832779 31 C 14.423264 13.260760 12.403333 6.459204 1.162675 32 H 2.151918 2.099601 3.123988 8.971566 16.450788 33 H 2.150458 3.234708 2.134578 6.585153 14.007600 34 H 4.301519 4.215464 3.689489 5.782259 13.141311 35 H 6.755907 5.622194 6.072546 7.774289 14.327563 36 H 6.288581 4.768533 4.187150 2.556004 9.727481 37 H 9.178047 8.872146 7.658026 3.343204 7.712815 38 H 11.132118 10.557938 9.423576 4.077958 5.630332 39 H 13.402786 12.626077 11.574098 5.823225 3.489778 40 H 12.676650 11.249687 10.566285 4.853726 3.493931 41 H 10.216828 8.837622 8.124617 2.467150 5.651794 42 H 4.205836 2.496011 2.051618 4.782146 11.988591 43 H 3.978649 3.229943 2.077292 4.560201 11.823862 11 12 13 14 15 11 C 0.000000 12 C 2.088643 0.000000 13 C 3.467470 2.520123 0.000000 14 C 4.330996 3.272022 1.549288 0.000000 15 C 4.198330 3.790230 2.563968 1.567075 0.000000 16 C 4.360982 3.989404 3.595587 2.568466 1.398672 17 C 4.867317 4.995327 4.741027 3.841130 2.401438 18 C 5.271153 5.755888 5.125827 4.371777 2.804710 19 C 5.096679 5.585615 4.445143 3.858669 2.417461 20 C 4.556087 4.672677 3.168339 2.590226 1.396021 21 C 5.682838 4.649854 2.496910 1.477425 2.430267 22 C 6.840441 5.523353 3.571514 2.570120 3.619534 23 C 8.826449 7.176194 5.632725 4.735198 5.849597 24 C 9.030525 7.606335 5.681746 4.794666 5.765554 25 C 10.394006 9.031122 7.000694 6.163553 7.040017 26 C 11.499840 9.996860 8.119377 7.298839 8.250253 27 C 12.766310 11.319947 9.355067 8.558418 9.445871 28 C 13.034503 11.762892 9.615559 8.842068 9.598024 29 C 12.076392 10.961177 8.697443 7.937198 8.585898 30 C 10.733277 9.591411 7.356573 6.563750 7.255469 31 C 14.408084 13.170686 10.987875 10.236572 10.951696 32 H 1.081690 3.132760 4.454916 5.288782 4.951625 33 H 3.148936 1.080258 2.850879 3.381175 4.184420 34 H 4.498707 3.754907 3.828696 2.794795 2.179711 35 H 6.069424 6.719959 6.201826 5.455666 3.889038 36 H 5.965898 5.261097 2.902423 2.194490 2.670857 37 H 9.649896 7.891503 6.543902 5.680932 6.811711 38 H 11.470441 9.829974 8.162497 7.346185 8.389867 39 H 13.631984 12.102781 10.235023 9.446162 10.378052 40 H 12.468788 11.503354 9.150356 8.430657 8.956749 41 H 10.031604 9.051931 6.722861 5.951957 6.518922 42 H 3.743885 3.333981 1.087955 2.176915 2.831314 43 H 4.104697 2.768086 1.092869 2.153076 3.496324 16 17 18 19 20 16 C 0.000000 17 C 1.387574 0.000000 18 C 2.433671 1.397488 0.000000 19 C 2.785682 2.384828 1.380369 0.000000 20 C 2.398508 2.733323 2.382992 1.367295 0.000000 21 C 3.548489 4.682997 4.984715 4.266947 2.996345 22 C 4.494264 5.664265 6.084932 5.479674 4.291109 23 C 6.438008 7.627467 8.225960 7.783757 6.662830 24 C 6.545625 7.628124 7.995297 7.386976 6.304985 25 C 7.850394 8.843200 9.089731 8.421900 7.417529 26 C 8.971507 9.999840 10.339906 9.741542 8.729533 27 C 10.196886 11.162054 11.410797 10.769339 9.813589 28 C 10.435578 11.299840 11.377655 10.643518 9.768282 29 C 9.495692 10.296490 10.259663 9.454657 8.620333 30 C 8.170319 9.028846 9.060604 8.273046 7.370245 31 C 11.795148 12.611232 12.627509 11.874502 11.051548 32 H 5.017424 5.265584 5.523327 5.421013 5.115251 33 H 4.317565 5.466086 6.372933 6.252723 5.256447 34 H 1.083467 2.129439 3.399285 3.867631 3.399505 35 H 3.399726 2.143750 1.089501 2.175443 3.386747 36 H 3.947093 4.862308 4.853024 3.900148 2.688314 37 H 7.295029 8.489684 9.167048 8.796015 7.691146 38 H 9.015560 10.112011 10.590471 10.079973 9.026036 39 H 11.077893 12.066856 12.376142 11.777208 10.810770 40 H 9.911935 10.615336 10.437930 9.569540 8.825468 41 H 7.505665 8.296574 8.214588 7.353640 6.488765 42 H 4.063203 5.021666 5.108967 4.182829 2.927375 43 H 4.460789 5.698672 6.167450 5.494465 4.181937 21 22 23 24 25 21 C 0.000000 22 C 1.383641 0.000000 23 C 3.796701 2.428545 0.000000 24 C 3.532324 2.226114 1.401924 0.000000 25 C 4.809549 3.607079 2.553887 1.471630 0.000000 26 C 6.029055 4.733762 3.021360 2.509164 1.401777 27 C 7.226907 5.990809 4.406408 3.778544 2.422305 28 C 7.420466 6.334861 5.219912 4.267633 2.796225 29 C 6.474356 5.549949 4.971428 3.758440 2.422630 30 C 5.108221 4.165323 3.795482 2.479390 1.402376 31 C 8.800222 7.748953 6.624634 5.697591 4.226204 32 H 6.612064 7.821796 9.865729 10.025125 11.369221 33 H 4.659061 5.284434 6.623807 7.226906 8.671790 34 H 3.876760 4.599111 6.246673 6.584387 7.953813 35 H 6.016010 7.073234 9.160642 8.896442 9.928071 36 H 1.085070 2.090016 4.463335 3.872150 4.928371 37 H 4.843028 3.491353 1.081531 2.237451 2.942773 38 H 6.213749 4.850419 2.716377 2.747995 2.167406 39 H 8.162756 6.880386 5.060792 4.654959 3.405965 40 H 6.954302 6.190968 5.916835 4.626488 3.406743 41 H 4.476319 3.774755 4.069030 2.668836 2.149251 42 H 2.699582 3.897487 6.106947 5.914984 7.108518 43 H 2.770210 3.488545 5.219570 5.391052 6.704559 26 27 28 29 30 26 C 0.000000 27 C 1.386059 0.000000 28 C 2.411142 1.401706 0.000000 29 C 2.791952 2.429154 1.402245 0.000000 30 C 2.417672 2.791251 2.410622 1.385324 0.000000 31 C 3.717671 2.451163 1.429979 2.453136 3.718144 32 H 12.506580 13.756778 13.976606 12.974868 11.645944 33 H 9.523759 10.875026 11.434047 10.742532 9.373630 34 H 8.959966 10.240964 10.620417 9.793990 8.448548 35 H 11.173790 12.197845 12.110924 10.976674 9.833396 36 H 6.257016 7.328221 7.315955 6.221866 4.922993 37 H 2.889082 4.222969 5.271842 5.309146 4.319074 38 H 1.084639 2.129568 3.386369 3.876464 3.408607 39 H 2.148019 1.084435 2.158423 3.411169 3.875673 40 H 3.876529 3.411091 2.158819 1.084591 2.148007 41 H 3.396646 3.875329 3.396993 2.146451 1.084142 42 H 8.312861 9.462503 9.571989 8.551609 7.265150 43 H 7.714770 8.964546 9.322491 8.511467 7.186630 31 32 33 34 35 31 C 0.000000 32 H 15.336316 0.000000 33 H 12.852518 4.164724 0.000000 34 H 12.007014 5.227973 3.859044 0.000000 35 H 13.316637 6.175843 7.359138 4.266135 0.000000 36 H 8.632957 6.801005 5.439492 4.512276 5.830696 37 H 6.603970 10.704588 7.233410 6.994561 10.085980 38 H 4.578830 12.506900 9.253268 8.874350 11.453485 39 H 2.672994 14.641570 11.592001 11.053724 13.164265 40 H 2.675686 13.317175 11.371744 10.310883 11.096405 41 H 4.596650 10.898628 8.945911 7.898190 8.974333 42 H 10.894758 4.586016 3.833287 4.531004 6.147096 43 H 10.696686 5.132052 2.763789 4.513734 7.250741 36 37 38 39 40 36 H 0.000000 37 H 5.541785 0.000000 38 H 6.614000 2.217525 0.000000 39 H 8.329987 4.665464 2.451830 0.000000 40 H 6.544015 6.334306 4.961005 4.305877 0.000000 41 H 4.112154 4.802413 4.302584 4.959761 2.479378 42 H 2.678940 7.081661 8.486263 10.395705 8.888333 43 H 3.316438 6.049707 7.677382 9.786805 9.042440 41 42 43 41 H 0.000000 42 H 6.525238 0.000000 43 H 6.673781 1.782281 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149781 0.0583448 0.0552109 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4232494428 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-76523.chk" B after Tr= 0.000044 -0.000025 0.000014 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 229. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2909 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2122. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2909 230. Error on total polarization charges = 0.00859 SCF Done: E(RAPF) = -1753.54146661 A.U. after 5 cycles NFock= 5 Conv=0.35D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000410 0.000000016 0.000000070 2 9 -0.000001168 -0.000000416 0.000000556 3 9 -0.000000765 -0.000000007 -0.000000274 4 8 -0.000000215 0.000000007 -0.000000077 5 1 -0.000000237 -0.000000093 0.000000142 6 7 -0.000000991 0.000000147 -0.000000604 7 7 -0.000001012 0.000000176 -0.000000620 8 7 -0.000000703 0.000000152 -0.000000561 9 7 0.000000374 0.000000015 0.000000115 10 7 0.000001810 0.000000021 0.000000437 11 6 -0.000001177 0.000000173 -0.000000655 12 6 -0.000000708 0.000000169 -0.000000543 13 6 -0.000000449 0.000000172 -0.000000488 14 6 -0.000000354 -0.000000014 -0.000000168 15 6 -0.000000647 -0.000000049 0.000000024 16 6 -0.000000805 -0.000000229 0.000000192 17 6 -0.000001077 -0.000000324 0.000000349 18 6 -0.000001203 -0.000000307 0.000000330 19 6 -0.000001066 -0.000000257 0.000000154 20 6 -0.000000799 -0.000000026 -0.000000016 21 6 -0.000000115 0.000000044 -0.000000096 22 6 0.000000198 -0.000000003 0.000000015 23 6 0.000000747 0.000000062 0.000000158 24 6 0.000000686 0.000000018 0.000000139 25 6 0.000000945 0.000000016 0.000000187 26 6 0.000001277 0.000000061 0.000000219 27 6 0.000001503 -0.000000053 0.000000309 28 6 0.000001402 0.000000015 0.000000274 29 6 0.000001072 0.000000065 0.000000191 30 6 0.000000842 -0.000000029 0.000000186 31 6 0.000001577 0.000000080 0.000000538 32 1 -0.000001430 0.000000151 -0.000000712 33 1 -0.000000479 0.000000186 -0.000000509 34 1 -0.000000678 -0.000000222 0.000000252 35 1 -0.000001404 -0.000000408 0.000000461 36 1 -0.000000210 0.000000052 -0.000000126 37 1 0.000000979 0.000000041 0.000000197 38 1 0.000001339 0.000000055 0.000000281 39 1 0.000001732 0.000000043 0.000000407 40 1 0.000000983 0.000000019 0.000000273 41 1 0.000000587 0.000000010 0.000000156 42 1 -0.000000533 0.000000216 -0.000000574 43 1 -0.000000235 0.000000256 -0.000000594 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001810 RMS 0.000000603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000148 RMS 0.000000016 Search for a local minimum. Step number 83 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 83 DE= 2.23D-11 DEPred=-1.03D-11 R=-2.17D+00 Trust test=-2.17D+00 RLast= 9.99D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 ITU= -1 1 0 Eigenvalues --- 0.00060 0.00314 0.00480 0.00575 0.00838 Eigenvalues --- 0.01189 0.01511 0.01533 0.01697 0.01787 Eigenvalues --- 0.01820 0.01881 0.01912 0.02028 0.02064 Eigenvalues --- 0.02066 0.02082 0.02127 0.02132 0.02169 Eigenvalues --- 0.02171 0.02180 0.02201 0.02209 0.02263 Eigenvalues --- 0.02305 0.02378 0.02417 0.02471 0.02515 Eigenvalues --- 0.02533 0.03946 0.04705 0.04799 0.05492 Eigenvalues --- 0.05864 0.06283 0.06555 0.07193 0.07370 Eigenvalues --- 0.07703 0.08354 0.09413 0.12113 0.12671 Eigenvalues --- 0.15121 0.15732 0.15838 0.15907 0.15959 Eigenvalues --- 0.15991 0.16005 0.16006 0.16035 0.16090 Eigenvalues --- 0.16240 0.16609 0.18754 0.20830 0.22035 Eigenvalues --- 0.22669 0.22945 0.23098 0.23562 0.23744 Eigenvalues --- 0.23893 0.24283 0.24480 0.24777 0.24953 Eigenvalues --- 0.25049 0.25207 0.25484 0.25815 0.26146 Eigenvalues --- 0.27312 0.28595 0.31757 0.33317 0.34238 Eigenvalues --- 0.34394 0.34725 0.34967 0.35213 0.35327 Eigenvalues --- 0.35358 0.35386 0.35447 0.35564 0.35755 Eigenvalues --- 0.35843 0.35957 0.36398 0.36771 0.39771 Eigenvalues --- 0.40284 0.40854 0.41436 0.41803 0.42408 Eigenvalues --- 0.42901 0.43683 0.44569 0.45525 0.45608 Eigenvalues --- 0.46330 0.46490 0.46729 0.46918 0.48778 Eigenvalues --- 0.49242 0.50410 0.51493 0.51757 0.52172 Eigenvalues --- 0.53283 0.54226 0.54516 0.55782 0.56830 Eigenvalues --- 0.59814 0.66129 1.26442 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-1.42288511D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.00781056D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000123 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35171 0.00000 0.00000 0.00000 0.00000 3.35171 R2 3.19143 -0.00000 0.00000 0.00000 0.00000 3.19143 R3 2.54395 -0.00000 0.00000 -0.00000 -0.00000 2.54395 R4 2.58843 -0.00000 0.00000 -0.00000 -0.00000 2.58843 R5 1.82716 0.00000 0.00000 0.00000 0.00000 1.82716 R6 2.66266 -0.00000 0.00000 -0.00000 -0.00000 2.66266 R7 2.56906 0.00000 0.00000 0.00000 0.00000 2.56906 R8 2.49480 -0.00000 0.00000 -0.00000 -0.00000 2.49480 R9 2.55550 0.00000 0.00000 0.00000 0.00000 2.55550 R10 2.49586 0.00000 0.00000 0.00000 0.00000 2.49586 R11 2.54658 -0.00000 0.00000 -0.00000 -0.00000 2.54658 R12 2.72388 0.00000 0.00000 0.00000 0.00000 2.72388 R13 2.53409 0.00000 0.00000 0.00000 0.00000 2.53409 R14 2.53330 -0.00000 0.00000 -0.00000 -0.00000 2.53330 R15 2.19714 -0.00000 0.00000 -0.00000 -0.00000 2.19714 R16 2.04410 0.00000 0.00000 0.00000 0.00000 2.04410 R17 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92773 -0.00000 0.00000 0.00000 0.00000 2.92773 R19 2.05594 0.00000 0.00000 0.00000 0.00000 2.05594 R20 2.06522 0.00000 0.00000 0.00000 0.00000 2.06522 R21 2.96134 0.00000 0.00000 0.00000 0.00000 2.96134 R22 2.79193 0.00000 0.00000 0.00000 0.00000 2.79193 R23 2.64311 0.00000 0.00000 0.00000 0.00000 2.64311 R24 2.63810 -0.00000 0.00000 -0.00000 -0.00000 2.63810 R25 2.62214 0.00000 0.00000 0.00000 0.00000 2.62214 R26 2.04746 0.00000 0.00000 0.00000 0.00000 2.04746 R27 2.64087 0.00000 0.00000 0.00000 0.00000 2.64087 R28 2.60852 0.00000 0.00000 -0.00000 -0.00000 2.60852 R29 2.05886 0.00000 0.00000 0.00000 0.00000 2.05886 R30 2.58381 -0.00000 0.00000 -0.00000 -0.00000 2.58381 R31 2.61470 0.00000 0.00000 0.00000 0.00000 2.61470 R32 2.05049 0.00000 0.00000 0.00000 0.00000 2.05049 R33 2.64925 -0.00000 0.00000 -0.00000 -0.00000 2.64925 R34 2.04380 -0.00000 0.00000 -0.00000 -0.00000 2.04380 R35 2.78098 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A8 1.95879 -0.00000 0.00000 -0.00000 -0.00000 1.95879 A9 2.01111 -0.00000 0.00000 -0.00000 -0.00000 2.01111 A10 2.15108 0.00000 0.00000 0.00000 0.00000 2.15108 A11 2.12097 0.00000 0.00000 0.00000 0.00000 2.12097 A12 1.92573 -0.00000 0.00000 -0.00000 -0.00000 1.92573 A13 2.21571 -0.00000 0.00000 -0.00000 -0.00000 2.21571 A14 2.14175 0.00000 0.00000 0.00000 0.00000 2.14175 A15 1.96064 -0.00000 0.00000 0.00000 0.00000 1.96064 A16 1.87779 0.00000 0.00000 0.00000 0.00000 1.87779 A17 1.90825 0.00000 0.00000 0.00000 0.00000 1.90825 A18 1.92050 -0.00000 0.00000 -0.00000 -0.00000 1.92050 A19 1.88329 -0.00000 0.00000 -0.00000 -0.00000 1.88329 A20 1.91325 0.00000 0.00000 0.00000 0.00000 1.91325 A21 1.83657 0.00000 0.00000 0.00000 0.00000 1.83657 A22 1.95189 0.00000 0.00000 0.00000 0.00000 1.95189 A23 1.95713 -0.00000 0.00000 0.00000 0.00000 1.95713 A24 1.93242 -0.00000 0.00000 -0.00000 -0.00000 1.93242 A25 1.93987 -0.00000 0.00000 -0.00000 -0.00000 1.93987 A26 1.84811 0.00000 0.00000 0.00000 0.00000 1.84811 A27 2.09260 -0.00000 0.00000 -0.00000 -0.00000 2.09260 A28 2.12556 -0.00000 0.00000 -0.00000 -0.00000 2.12556 A29 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 A30 2.07796 -0.00000 0.00000 0.00000 0.00000 2.07796 A31 2.13509 0.00000 0.00000 -0.00000 -0.00000 2.13509 A32 2.06842 0.00000 0.00000 0.00000 0.00000 2.06842 A33 2.06561 0.00000 0.00000 0.00000 0.00000 2.06561 A34 2.09008 0.00000 0.00000 0.00000 0.00000 2.09008 A35 2.12604 -0.00000 0.00000 -0.00000 -0.00000 2.12604 A36 2.06471 -0.00000 0.00000 -0.00000 -0.00000 2.06471 A37 2.06921 -0.00000 0.00000 0.00000 0.00000 2.06921 A38 2.14753 0.00000 0.00000 0.00000 0.00000 2.14753 A39 2.09941 0.00000 0.00000 0.00000 0.00000 2.09941 A40 2.05638 0.00000 0.00000 0.00000 0.00000 2.05638 A41 2.09590 0.00000 0.00000 0.00000 0.00000 2.09590 A42 2.13015 -0.00000 0.00000 -0.00000 -0.00000 2.13015 A43 2.23128 -0.00000 0.00000 -0.00000 -0.00000 2.23128 A44 2.04205 0.00000 0.00000 0.00000 0.00000 2.04205 A45 2.00983 0.00000 0.00000 -0.00000 -0.00000 2.00983 A46 1.96597 -0.00000 0.00000 -0.00000 -0.00000 1.96597 A47 2.19053 -0.00000 0.00000 -0.00000 -0.00000 2.19053 A48 2.12545 0.00000 0.00000 0.00000 0.00000 2.12545 A49 1.94827 0.00000 0.00000 0.00000 0.00000 1.94827 A50 2.09913 -0.00000 0.00000 -0.00000 -0.00000 2.09913 A51 2.23575 -0.00000 0.00000 -0.00000 -0.00000 2.23575 A52 1.99761 0.00000 0.00000 0.00000 0.00000 1.99761 A53 2.09658 -0.00000 0.00000 -0.00000 -0.00000 2.09658 A54 2.18894 -0.00000 0.00000 -0.00000 -0.00000 2.18894 A55 2.12328 -0.00000 0.00000 -0.00000 -0.00000 2.12328 A56 2.08081 -0.00000 0.00000 0.00000 0.00000 2.08081 A57 2.07910 0.00000 0.00000 0.00000 0.00000 2.07910 A58 2.10587 0.00000 0.00000 0.00000 0.00000 2.10587 A59 2.10805 0.00000 0.00000 0.00000 0.00000 2.10805 A60 2.06926 -0.00000 0.00000 -0.00000 -0.00000 2.06926 A61 2.08989 -0.00000 0.00000 -0.00000 -0.00000 2.08989 A62 2.09968 0.00000 0.00000 0.00000 0.00000 2.09968 A63 2.09362 -0.00000 0.00000 -0.00000 -0.00000 2.09362 A64 2.09562 -0.00000 0.00000 -0.00000 -0.00000 2.09562 A65 2.09272 0.00000 0.00000 0.00000 0.00000 2.09272 A66 2.09484 0.00000 0.00000 0.00000 0.00000 2.09484 A67 2.08939 -0.00000 0.00000 -0.00000 -0.00000 2.08939 A68 2.09326 -0.00000 0.00000 -0.00000 -0.00000 2.09326 A69 2.10054 0.00000 0.00000 0.00000 0.00000 2.10054 A70 2.10651 0.00000 0.00000 0.00000 0.00000 2.10651 A71 2.07810 0.00000 0.00000 0.00000 0.00000 2.07810 A72 2.09858 -0.00000 0.00000 -0.00000 -0.00000 2.09858 A73 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 A74 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00601 0.00000 0.00000 -0.00000 -0.00000 -0.00601 D2 3.08279 0.00000 0.00000 -0.00000 -0.00000 3.08279 D3 0.00033 0.00000 0.00000 -0.00000 -0.00000 0.00033 D4 3.13427 0.00000 0.00000 -0.00000 -0.00000 3.13427 D5 -2.88654 0.00000 0.00000 -0.00000 -0.00000 -2.88654 D6 -0.78743 -0.00000 0.00000 -0.00000 -0.00000 -0.78743 D7 1.28560 0.00000 0.00000 -0.00000 -0.00000 1.28560 D8 0.00247 0.00000 0.00000 0.00000 0.00000 0.00247 D9 3.13680 0.00000 0.00000 0.00000 0.00000 3.13680 D10 -0.00473 -0.00000 0.00000 -0.00000 -0.00000 -0.00473 D11 3.13787 -0.00000 0.00000 -0.00000 -0.00000 3.13787 D12 -0.00371 -0.00000 0.00000 -0.00000 -0.00000 -0.00371 D13 -3.11325 0.00000 0.00000 0.00000 0.00000 -3.11325 D14 0.00075 -0.00000 0.00000 -0.00000 -0.00000 0.00075 D15 -3.13372 0.00000 0.00000 0.00000 0.00000 -3.13372 D16 0.00561 0.00000 0.00000 0.00000 0.00000 0.00561 D17 -3.13694 0.00000 0.00000 -0.00000 -0.00000 -3.13694 D18 3.11173 0.00000 0.00000 -0.00000 -0.00000 3.11173 D19 -0.03082 -0.00000 0.00000 -0.00000 -0.00000 -0.03082 D20 1.78401 0.00000 0.00000 0.00000 0.00000 1.78401 D21 -0.33228 0.00000 0.00000 0.00000 0.00000 -0.33228 D22 -2.40893 -0.00000 0.00000 0.00000 0.00000 -2.40893 D23 -1.31864 0.00000 0.00000 0.00000 0.00000 -1.31864 D24 2.84826 0.00000 0.00000 0.00000 0.00000 2.84826 D25 0.77161 0.00000 0.00000 0.00000 0.00000 0.77161 D26 0.01023 -0.00000 0.00000 0.00000 0.00000 0.01023 D27 -3.08082 -0.00000 0.00000 0.00000 0.00000 -3.08082 D28 -0.01016 -0.00000 0.00000 -0.00000 -0.00000 -0.01016 D29 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D30 1.13872 -0.00000 0.00000 -0.00000 -0.00000 1.13872 D31 -0.97318 -0.00000 0.00000 -0.00000 -0.00000 -0.97318 D32 -3.02214 -0.00000 0.00000 -0.00000 -0.00000 -3.02214 D33 -3.05283 -0.00000 0.00000 -0.00000 -0.00000 -3.05283 D34 1.11845 -0.00000 0.00000 -0.00000 -0.00000 1.11845 D35 -0.93051 -0.00000 0.00000 -0.00000 -0.00000 -0.93051 D36 -0.96598 -0.00000 0.00000 -0.00000 -0.00000 -0.96598 D37 -3.07789 -0.00000 0.00000 -0.00000 -0.00000 -3.07789 D38 1.15634 -0.00000 0.00000 -0.00000 -0.00000 1.15634 D39 -0.04641 0.00000 0.00000 0.00000 0.00000 -0.04641 D40 -3.13060 0.00000 0.00000 0.00000 0.00000 -3.13060 D41 1.99573 0.00000 0.00000 0.00000 0.00000 1.99573 D42 -1.08846 0.00000 0.00000 -0.00000 -0.00000 -1.08846 D43 -2.18300 -0.00000 0.00000 -0.00000 -0.00000 -2.18300 D44 1.01599 -0.00000 0.00000 -0.00000 -0.00000 1.01599 D45 0.10693 0.00000 0.00000 0.00000 0.00000 0.10693 D46 -3.02585 0.00000 0.00000 0.00000 0.00000 -3.02585 D47 -1.94341 -0.00000 0.00000 0.00000 0.00000 -1.94341 D48 1.20700 -0.00000 0.00000 0.00000 0.00000 1.20700 D49 2.24017 0.00000 0.00000 0.00000 0.00000 2.24017 D50 -0.89260 0.00000 0.00000 0.00000 0.00000 -0.89260 D51 -3.10891 -0.00000 0.00000 -0.00000 -0.00000 -3.10891 D52 -0.03118 0.00000 0.00000 0.00000 0.00000 -0.03118 D53 -0.02270 -0.00000 0.00000 0.00000 0.00000 -0.02270 D54 3.05504 0.00000 0.00000 0.00000 0.00000 3.05504 D55 0.05869 -0.00000 0.00000 -0.00000 -0.00000 0.05869 D56 -3.12455 -0.00000 0.00000 -0.00000 -0.00000 -3.12455 D57 -3.02642 -0.00000 0.00000 -0.00000 -0.00000 -3.02642 D58 0.07352 -0.00000 0.00000 -0.00000 -0.00000 0.07352 D59 3.14095 -0.00000 0.00000 0.00000 0.00000 3.14095 D60 -0.05873 0.00000 0.00000 0.00000 0.00000 -0.05873 D61 0.06076 -0.00000 0.00000 -0.00000 -0.00000 0.06076 D62 -3.13892 0.00000 0.00000 0.00000 0.00000 -3.13892 D63 -3.11008 -0.00000 0.00000 -0.00000 -0.00000 -3.11008 D64 0.09293 -0.00000 0.00000 -0.00000 -0.00000 0.09293 D65 0.09039 -0.00000 0.00000 -0.00000 -0.00000 0.09039 D66 -2.98978 -0.00000 0.00000 -0.00000 -0.00000 -2.98978 D67 -0.03950 0.00000 0.00000 0.00000 0.00000 -0.03950 D68 3.03772 0.00000 0.00000 0.00000 0.00000 3.03772 D69 3.05696 0.00000 0.00000 0.00000 0.00000 3.05696 D70 -0.04207 0.00000 0.00000 0.00000 0.00000 -0.04207 D71 0.07943 -0.00000 0.00000 -0.00000 -0.00000 0.07943 D72 -3.11948 -0.00000 0.00000 -0.00000 -0.00000 -3.11948 D73 -3.07084 -0.00000 0.00000 -0.00000 -0.00000 -3.07084 D74 0.01343 -0.00000 0.00000 -0.00000 -0.00000 0.01343 D75 0.00548 0.00000 0.00000 0.00000 0.00000 0.00548 D76 3.13649 0.00000 0.00000 0.00000 0.00000 3.13649 D77 -3.12771 -0.00000 0.00000 0.00000 0.00000 -3.12771 D78 0.00330 0.00000 0.00000 0.00000 0.00000 0.00330 D79 -3.07988 0.00000 0.00000 0.00000 0.00000 -3.07988 D80 0.06172 0.00000 0.00000 0.00000 0.00000 0.06172 D81 0.07285 -0.00000 0.00000 0.00000 0.00000 0.07285 D82 -3.06874 -0.00000 0.00000 0.00000 0.00000 -3.06873 D83 -3.13895 -0.00000 0.00000 -0.00000 -0.00000 -3.13895 D84 0.00805 -0.00000 0.00000 0.00000 0.00000 0.00805 D85 0.00263 -0.00000 0.00000 0.00000 0.00000 0.00263 D86 -3.13355 -0.00000 0.00000 0.00000 0.00000 -3.13355 D87 3.13923 0.00000 0.00000 0.00000 0.00000 3.13923 D88 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D89 -0.00236 0.00000 0.00000 -0.00000 -0.00000 -0.00236 D90 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 D91 -0.00097 0.00000 0.00000 -0.00000 -0.00000 -0.00097 D92 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D93 3.13533 0.00000 0.00000 -0.00000 -0.00000 3.13533 D94 -0.00445 0.00000 0.00000 -0.00000 -0.00000 -0.00445 D95 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D96 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D97 3.13878 0.00000 0.00000 0.00000 0.00000 3.13878 D98 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D99 0.00127 -0.00000 0.00000 -0.00000 -0.00000 0.00127 D100 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D101 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D102 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D103 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D104 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D105 -3.14047 -0.00000 0.00000 -0.00000 -0.00000 -3.14047 D106 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000007 0.000006 NO RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-9.384148D-14 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189116 5.348776 7.722799 2 9 0 -0.345425 7.423387 1.452397 3 9 0 2.948275 10.165692 4.809975 4 8 0 2.718528 5.927428 5.037918 5 1 0 1.770794 5.741470 4.992155 6 7 0 5.181578 6.079620 1.631568 7 7 0 4.919073 8.144124 2.521564 8 7 0 4.750290 7.192597 3.467529 9 7 0 1.878811 7.720683 8.749003 10 7 0 -0.095692 9.158458 15.950906 11 6 0 5.175237 7.425968 1.443132 12 6 0 4.906178 5.971956 2.918220 13 6 0 4.411836 7.545785 4.823400 14 6 0 2.910777 7.319998 5.133460 15 6 0 2.010853 8.103656 4.117714 16 6 0 1.194631 7.402377 3.224252 17 6 0 0.434513 8.112704 2.306092 18 6 0 0.409016 9.509914 2.294816 19 6 0 1.248565 10.186712 3.156512 20 6 0 2.045485 9.496295 4.026992 21 6 0 2.558662 7.840120 6.470723 22 6 0 2.200613 7.117795 7.595227 23 6 0 1.755474 5.497124 9.348256 24 6 0 1.636422 6.840598 9.730744 25 6 0 1.267195 7.315451 11.073830 26 6 0 1.078129 6.427463 12.141871 27 6 0 0.727469 6.897146 13.397895 28 6 0 0.560999 8.273575 13.604080 29 6 0 0.749974 9.170863 12.543206 30 6 0 1.100025 8.690659 11.291810 31 6 0 0.198902 8.761898 14.898401 32 1 0 5.370858 7.891871 0.486721 33 1 0 4.811318 5.058988 3.487823 34 1 0 1.176815 6.319838 3.183093 35 1 0 -0.311551 10.012488 1.650445 36 1 0 2.570863 8.917494 6.599151 37 1 0 1.598808 4.614577 9.953463 38 1 0 1.207687 5.359291 12.005253 39 1 0 0.583411 6.205102 14.220282 40 1 0 0.621119 10.235498 12.705336 41 1 0 1.247593 9.376691 10.465404 42 1 0 4.667945 8.593795 4.963858 43 1 0 4.993827 6.930071 5.513723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.074310 0.000000 3 F 5.680101 5.444449 0.000000 4 O 2.797089 4.947895 4.250603 0.000000 5 H 2.790273 4.453888 4.581854 0.966889 0.000000 6 N 6.825838 5.690833 5.637899 4.206305 4.800139 7 N 6.505343 5.420104 3.634227 4.011007 4.667786 8 N 5.297793 5.484554 3.726756 2.862661 3.647964 9 N 2.602946 7.633877 4.757916 4.206310 4.247689 10 N 9.350710 14.604096 11.593127 11.724023 11.629867 11 C 7.257125 5.520671 4.878635 4.604729 5.198397 12 C 5.554706 5.642218 4.999954 3.046459 3.766293 13 C 4.263080 5.831824 3.001017 2.352103 3.202988 14 C 3.333345 4.915666 2.864266 1.409021 1.952250 15 C 4.540681 3.621978 2.368539 2.466485 2.530256 16 C 5.044126 2.347698 3.636715 2.790541 2.493202 17 C 6.329191 1.346201 4.099170 4.177922 3.824047 18 C 7.067307 2.373278 3.633718 5.068793 4.830243 19 C 6.718724 3.616736 2.371370 4.882825 4.837611 20 C 5.557116 4.079454 1.369738 3.769850 3.886606 21 C 2.812660 5.813001 2.884123 2.395178 2.685373 22 C 1.773651 6.656580 4.195986 2.867934 2.975735 23 C 1.688834 8.394573 6.619236 4.437527 4.362975 24 C 2.561805 8.532197 6.082037 4.901780 4.866247 25 C 3.993390 9.756238 7.084193 6.361228 6.302206 26 C 4.682526 10.829738 8.439697 7.308016 7.215872 27 C 6.061400 12.005122 9.453451 8.648346 8.548718 28 C 6.767176 12.215065 9.306743 9.139938 9.057616 29 C 6.317896 11.280941 8.100930 8.409782 8.355907 30 C 5.009206 10.025435 6.899705 7.026106 6.988083 31 C 8.191436 13.523422 10.550167 10.564652 10.475092 32 H 8.303712 5.816176 5.452494 5.622035 6.154966 33 H 4.989483 6.027051 5.594412 2.745314 3.460286 34 H 4.751489 2.555454 4.536012 2.443612 1.989981 35 H 8.054628 2.596886 4.542308 6.110979 5.809026 36 H 3.760860 6.101326 2.213953 3.376352 3.648243 37 H 2.421440 9.161745 7.687093 5.209600 5.090584 38 H 4.393486 10.864411 8.826276 7.151866 7.046041 39 H 6.747509 12.859466 10.480112 9.431418 9.315749 40 H 7.152926 11.639194 8.231479 9.041455 9.000623 41 H 4.963109 9.358814 5.958080 6.596869 6.591284 42 H 4.928133 6.231701 2.334911 3.303820 4.065715 43 H 3.904730 6.726466 3.892144 2.531535 3.474586 6 7 8 9 10 6 N 0.000000 7 N 2.263444 0.000000 8 N 2.189859 1.352310 0.000000 9 N 8.016187 6.942874 6.034752 0.000000 10 N 15.568310 14.370942 13.534506 7.604818 0.000000 11 C 1.359486 1.320751 2.081640 8.020538 15.532537 12 C 1.320194 2.208125 1.347593 6.798605 14.318638 13 C 3.595822 2.431820 1.441415 4.675165 12.113625 14 C 4.354116 3.396238 2.485027 3.781224 11.376991 15 C 4.509007 3.317692 2.959271 4.648973 12.065429 16 C 4.492446 3.862050 3.570140 5.576047 12.911874 17 C 5.207979 4.489844 4.563054 6.614438 13.695097 18 C 5.914741 4.717776 5.058841 6.856981 13.669932 19 C 5.887466 4.248289 4.617741 6.144467 12.905846 20 C 5.219847 3.514568 3.596664 5.047571 12.119344 21 C 5.778968 4.610836 3.773816 2.380552 9.932648 22 C 6.747533 5.846831 4.852251 1.340981 8.902511 23 C 8.463142 7.976132 6.813699 2.306193 7.773492 24 C 8.873775 8.027905 7.003423 1.340566 6.860256 25 C 10.295921 9.336175 8.366771 2.437849 5.388878 26 C 11.288302 10.500004 9.450629 3.718206 4.831660 27 C 12.607692 11.722588 10.718327 4.859629 3.508417 28 C 13.019379 11.909312 11.021267 5.061036 2.592654 29 C 12.176155 10.902701 10.113554 4.215835 3.511086 30 C 10.807261 9.581286 8.762876 2.830764 4.832779 31 C 14.423264 13.260760 12.403333 6.459204 1.162675 32 H 2.151918 2.099601 3.123988 8.971566 16.450788 33 H 2.150458 3.234708 2.134578 6.585153 14.007599 34 H 4.301519 4.215464 3.689489 5.782259 13.141312 35 H 6.755906 5.622194 6.072545 7.774290 14.327566 36 H 6.288581 4.768533 4.187150 2.556004 9.727482 37 H 9.178046 8.872146 7.658025 3.343204 7.712815 38 H 11.132117 10.557937 9.423575 4.077957 5.630333 39 H 13.402785 12.626076 11.574097 5.823224 3.489779 40 H 12.676650 11.249687 10.566285 4.853726 3.493931 41 H 10.216828 8.837623 8.124617 2.467150 5.651794 42 H 4.205836 2.496011 2.051618 4.782146 11.988591 43 H 3.978649 3.229943 2.077292 4.560201 11.823861 11 12 13 14 15 11 C 0.000000 12 C 2.088643 0.000000 13 C 3.467470 2.520123 0.000000 14 C 4.330996 3.272022 1.549288 0.000000 15 C 4.198330 3.790229 2.563968 1.567075 0.000000 16 C 4.360982 3.989403 3.595587 2.568467 1.398672 17 C 4.867317 4.995327 4.741027 3.841130 2.401438 18 C 5.271153 5.755888 5.125827 4.371778 2.804710 19 C 5.096679 5.585614 4.445143 3.858669 2.417461 20 C 4.556087 4.672676 3.168339 2.590226 1.396021 21 C 5.682838 4.649854 2.496910 1.477425 2.430267 22 C 6.840441 5.523353 3.571513 2.570120 3.619534 23 C 8.826449 7.176194 5.632725 4.735198 5.849598 24 C 9.030525 7.606334 5.681746 4.794666 5.765554 25 C 10.394006 9.031121 7.000693 6.163553 7.040018 26 C 11.499840 9.996858 8.119376 7.298838 8.250254 27 C 12.766309 11.319946 9.355066 8.558418 9.445872 28 C 13.034503 11.762892 9.615558 8.842068 9.598025 29 C 12.076392 10.961176 8.697443 7.937198 8.585899 30 C 10.733278 9.591410 7.356572 6.563750 7.255469 31 C 14.408084 13.170686 10.987875 10.236573 10.951697 32 H 1.081690 3.132760 4.454916 5.288782 4.951625 33 H 3.148936 1.080258 2.850879 3.381175 4.184420 34 H 4.498707 3.754907 3.828696 2.794794 2.179711 35 H 6.069424 6.719959 6.201826 5.455666 3.889038 36 H 5.965899 5.261097 2.902423 2.194490 2.670857 37 H 9.649896 7.891502 6.543901 5.680932 6.811711 38 H 11.470440 9.829972 8.162496 7.346184 8.389868 39 H 13.631983 12.102780 10.235022 9.446162 10.378053 40 H 12.468788 11.503354 9.150356 8.430657 8.956750 41 H 10.031605 9.051931 6.722861 5.951957 6.518923 42 H 3.743885 3.333981 1.087955 2.176915 2.831314 43 H 4.104697 2.768086 1.092869 2.153076 3.496324 16 17 18 19 20 16 C 0.000000 17 C 1.387574 0.000000 18 C 2.433671 1.397488 0.000000 19 C 2.785681 2.384828 1.380369 0.000000 20 C 2.398508 2.733324 2.382992 1.367295 0.000000 21 C 3.548489 4.682997 4.984715 4.266948 2.996345 22 C 4.494264 5.664266 6.084933 5.479675 4.291110 23 C 6.438009 7.627468 8.225961 7.783758 6.662831 24 C 6.545626 7.628125 7.995298 7.386978 6.304985 25 C 7.850395 8.843202 9.089732 8.421901 7.417529 26 C 8.971508 9.999842 10.339908 9.741544 8.729534 27 C 10.196888 11.162056 11.410799 10.769341 9.813590 28 C 10.435579 11.299841 11.377657 10.643520 9.768283 29 C 9.495692 10.296491 10.259664 9.454658 8.620333 30 C 8.170319 9.028847 9.060605 8.273047 7.370245 31 C 11.795149 12.611234 12.627511 11.874504 11.051549 32 H 5.017424 5.265584 5.523327 5.421013 5.115252 33 H 4.317565 5.466086 6.372933 6.252722 5.256447 34 H 1.083467 2.129440 3.399285 3.867631 3.399505 35 H 3.399726 2.143750 1.089501 2.175443 3.386747 36 H 3.947093 4.862308 4.853024 3.900148 2.688314 37 H 7.295030 8.489685 9.167049 8.796016 7.691147 38 H 9.015562 10.112013 10.590474 10.079974 9.026037 39 H 11.077895 12.066858 12.376144 11.777210 10.810772 40 H 9.911935 10.615337 10.437931 9.569541 8.825468 41 H 7.505665 8.296574 8.214589 7.353641 6.488766 42 H 4.063203 5.021665 5.108966 4.182828 2.927374 43 H 4.460789 5.698672 6.167450 5.494465 4.181936 21 22 23 24 25 21 C 0.000000 22 C 1.383641 0.000000 23 C 3.796701 2.428545 0.000000 24 C 3.532324 2.226114 1.401924 0.000000 25 C 4.809549 3.607079 2.553887 1.471630 0.000000 26 C 6.029055 4.733762 3.021360 2.509164 1.401777 27 C 7.226907 5.990809 4.406408 3.778544 2.422305 28 C 7.420466 6.334861 5.219912 4.267633 2.796225 29 C 6.474356 5.549949 4.971428 3.758440 2.422630 30 C 5.108221 4.165323 3.795482 2.479390 1.402376 31 C 8.800222 7.748953 6.624634 5.697591 4.226204 32 H 6.612064 7.821796 9.865728 10.025125 11.369221 33 H 4.659060 5.284433 6.623806 7.226905 8.671790 34 H 3.876760 4.599111 6.246674 6.584387 7.953813 35 H 6.016011 7.073235 9.160644 8.896444 9.928073 36 H 1.085070 2.090016 4.463335 3.872150 4.928371 37 H 4.843028 3.491353 1.081531 2.237450 2.942773 38 H 6.213748 4.850419 2.716377 2.747994 2.167406 39 H 8.162756 6.880386 5.060791 4.654959 3.405965 40 H 6.954302 6.190968 5.916835 4.626488 3.406743 41 H 4.476319 3.774755 4.069030 2.668836 2.149251 42 H 2.699582 3.897487 6.106946 5.914984 7.108518 43 H 2.770210 3.488544 5.219569 5.391051 6.704558 26 27 28 29 30 26 C 0.000000 27 C 1.386059 0.000000 28 C 2.411142 1.401706 0.000000 29 C 2.791952 2.429154 1.402245 0.000000 30 C 2.417672 2.791251 2.410622 1.385324 0.000000 31 C 3.717672 2.451163 1.429980 2.453136 3.718144 32 H 12.506579 13.756778 13.976606 12.974868 11.645944 33 H 9.523758 10.875025 11.434046 10.742532 9.373630 34 H 8.959968 10.240965 10.620418 9.793991 8.448549 35 H 11.173792 12.197848 12.110927 10.976676 9.833397 36 H 6.257016 7.328221 7.315956 6.221866 4.922993 37 H 2.889082 4.222969 5.271842 5.309146 4.319074 38 H 1.084639 2.129568 3.386369 3.876464 3.408607 39 H 2.148019 1.084435 2.158423 3.411169 3.875673 40 H 3.876529 3.411091 2.158819 1.084591 2.148007 41 H 3.396646 3.875329 3.396993 2.146451 1.084142 42 H 8.312860 9.462502 9.571989 8.551609 7.265150 43 H 7.714768 8.964544 9.322490 8.511466 7.186630 31 32 33 34 35 31 C 0.000000 32 H 15.336316 0.000000 33 H 12.852517 4.164724 0.000000 34 H 12.007015 5.227973 3.859043 0.000000 35 H 13.316639 6.175843 7.359138 4.266135 0.000000 36 H 8.632958 6.801005 5.439492 4.512276 5.830696 37 H 6.603970 10.704588 7.233409 6.994562 10.085981 38 H 4.578830 12.506899 9.253267 8.874351 11.453488 39 H 2.672994 14.641569 11.592000 11.053725 13.164269 40 H 2.675687 13.317175 11.371744 10.310883 11.096406 41 H 4.596650 10.898629 8.945911 7.898190 8.974334 42 H 10.894758 4.586016 3.833288 4.531003 6.147095 43 H 10.696685 5.132052 2.763789 4.513734 7.250741 36 37 38 39 40 36 H 0.000000 37 H 5.541785 0.000000 38 H 6.613999 2.217525 0.000000 39 H 8.329987 4.665464 2.451830 0.000000 40 H 6.544015 6.334306 4.961005 4.305877 0.000000 41 H 4.112154 4.802412 4.302584 4.959762 2.479378 42 H 2.678940 7.081661 8.486261 10.395704 8.888333 43 H 3.316438 6.049706 7.677380 9.786804 9.042440 41 42 43 41 H 0.000000 42 H 6.525239 0.000000 43 H 6.673782 1.782281 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149781 0.0583448 0.0552109 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4232097835 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-76523.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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2539. Iteration 1 A*A^-1 deviation from orthogonality is 3.28D-15 for 947 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2539. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 1960 1843. Error on total polarization charges = 0.00859 SCF Done: E(RAPF) = -1753.54146661 A.U. after 1 cycles NFock= 1 Conv=0.58D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000435 0.000000040 -0.000000035 2 9 -0.000001200 -0.000000431 0.000000541 3 9 -0.000000781 -0.000000049 -0.000000320 4 8 -0.000000247 0.000000006 -0.000000070 5 1 -0.000000216 -0.000000103 0.000000138 6 7 -0.000001001 0.000000189 -0.000000612 7 7 -0.000001029 0.000000178 -0.000000648 8 7 -0.000000691 0.000000164 -0.000000532 9 7 0.000000422 0.000000094 -0.000000044 10 7 0.000001784 0.000000039 0.000000459 11 6 -0.000001190 0.000000141 -0.000000649 12 6 -0.000000672 0.000000154 -0.000000579 13 6 -0.000000471 0.000000186 -0.000000457 14 6 -0.000000348 0.000000056 -0.000000148 15 6 -0.000000701 0.000000031 -0.000000023 16 6 -0.000000731 -0.000000230 0.000000282 17 6 -0.000001047 -0.000000302 0.000000340 18 6 -0.000001144 -0.000000124 0.000000412 19 6 -0.000001057 -0.000000539 0.000000171 20 6 -0.000000859 0.000000027 -0.000000063 21 6 -0.000000110 0.000000048 -0.000000120 22 6 0.000000206 0.000000040 -0.000000036 23 6 0.000000738 -0.000000028 0.000000192 24 6 0.000000669 0.000000024 0.000000235 25 6 0.000000927 0.000000066 0.000000223 26 6 0.000001221 0.000000029 0.000000291 27 6 0.000001432 0.000000098 0.000000358 28 6 0.000001380 0.000000043 0.000000350 29 6 0.000001091 -0.000000017 0.000000317 30 6 0.000000875 0.000000031 0.000000227 31 6 0.000001659 -0.000000023 0.000000292 32 1 -0.000001440 0.000000147 -0.000000698 33 1 -0.000000475 0.000000180 -0.000000499 34 1 -0.000000683 -0.000000214 0.000000243 35 1 -0.000001413 -0.000000433 0.000000478 36 1 -0.000000199 0.000000007 -0.000000123 37 1 0.000000957 -0.000000036 0.000000254 38 1 0.000001327 0.000000016 0.000000262 39 1 0.000001717 0.000000043 0.000000371 40 1 0.000001008 -0.000000002 0.000000259 41 1 0.000000612 0.000000012 0.000000144 42 1 -0.000000529 0.000000192 -0.000000579 43 1 -0.000000225 0.000000253 -0.000000604 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001784 RMS 0.000000604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000211 RMS 0.000000054 Search for a local minimum. Step number 84 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 84 Trust test= 0.00D+00 RLast= 3.47D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00045 0.00339 0.00481 0.00627 0.00842 Eigenvalues --- 0.01185 0.01513 0.01545 0.01697 0.01787 Eigenvalues --- 0.01816 0.01830 0.01947 0.02030 0.02060 Eigenvalues --- 0.02064 0.02101 0.02128 0.02133 0.02170 Eigenvalues --- 0.02172 0.02184 0.02202 0.02210 0.02263 Eigenvalues --- 0.02343 0.02381 0.02448 0.02471 0.02520 Eigenvalues --- 0.02532 0.03944 0.04714 0.04802 0.05495 Eigenvalues --- 0.05867 0.06261 0.06554 0.07294 0.07374 Eigenvalues --- 0.07701 0.08356 0.09427 0.12040 0.12644 Eigenvalues --- 0.15179 0.15728 0.15855 0.15907 0.15960 Eigenvalues --- 0.15992 0.16005 0.16006 0.16037 0.16093 Eigenvalues --- 0.16227 0.16604 0.18817 0.20788 0.22037 Eigenvalues --- 0.22673 0.22935 0.23093 0.23570 0.23754 Eigenvalues --- 0.23896 0.24299 0.24481 0.24778 0.24949 Eigenvalues --- 0.25056 0.25211 0.25504 0.25814 0.26162 Eigenvalues --- 0.27342 0.28598 0.31835 0.33325 0.34199 Eigenvalues --- 0.34394 0.34727 0.34967 0.35214 0.35324 Eigenvalues --- 0.35358 0.35385 0.35447 0.35564 0.35752 Eigenvalues --- 0.35848 0.35956 0.36410 0.36745 0.39705 Eigenvalues --- 0.40279 0.40827 0.41335 0.41810 0.42402 Eigenvalues --- 0.42959 0.43715 0.44638 0.45524 0.45637 Eigenvalues --- 0.46313 0.46480 0.46748 0.46910 0.48800 Eigenvalues --- 0.49336 0.50394 0.51526 0.51765 0.52168 Eigenvalues --- 0.53294 0.54261 0.54496 0.55789 0.56907 Eigenvalues --- 0.59822 0.66180 1.26457 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-7.10875841D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.00050 0.99950 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35171 0.00000 -0.00000 0.00000 -0.00000 3.35171 R2 3.19143 0.00000 -0.00000 0.00000 0.00000 3.19143 R3 2.54395 0.00000 0.00000 -0.00000 -0.00000 2.54395 R4 2.58843 -0.00000 0.00000 -0.00000 -0.00000 2.58843 R5 1.82716 -0.00000 -0.00000 0.00000 -0.00000 1.82716 R6 2.66266 0.00000 0.00000 -0.00000 0.00000 2.66266 R7 2.56906 -0.00000 -0.00000 0.00000 0.00000 2.56906 R8 2.49480 -0.00000 0.00000 -0.00000 0.00000 2.49480 R9 2.55550 0.00000 -0.00000 0.00000 0.00000 2.55550 R10 2.49586 -0.00000 -0.00000 0.00000 -0.00000 2.49586 R11 2.54658 0.00000 0.00000 -0.00000 -0.00000 2.54658 R12 2.72388 0.00000 -0.00000 0.00000 0.00000 2.72388 R13 2.53409 0.00000 -0.00000 0.00000 -0.00000 2.53409 R14 2.53330 0.00000 0.00000 -0.00000 0.00000 2.53330 R15 2.19714 0.00000 0.00000 -0.00000 0.00000 2.19714 R16 2.04410 -0.00000 -0.00000 0.00000 -0.00000 2.04410 R17 2.04139 -0.00000 0.00000 -0.00000 0.00000 2.04139 R18 2.92773 0.00000 -0.00000 0.00000 -0.00000 2.92773 R19 2.05594 -0.00000 -0.00000 0.00000 -0.00000 2.05594 R20 2.06522 0.00000 -0.00000 0.00000 -0.00000 2.06522 R21 2.96134 -0.00000 -0.00000 0.00000 -0.00000 2.96134 R22 2.79193 -0.00000 -0.00000 0.00000 -0.00000 2.79193 R23 2.64311 -0.00000 -0.00000 0.00000 0.00000 2.64311 R24 2.63810 -0.00000 0.00000 -0.00000 0.00000 2.63810 R25 2.62214 0.00000 -0.00000 0.00000 -0.00000 2.62214 R26 2.04746 0.00000 -0.00000 0.00000 0.00000 2.04746 R27 2.64087 0.00000 -0.00000 0.00000 0.00000 2.64087 R28 2.60852 -0.00000 0.00000 -0.00000 -0.00000 2.60852 R29 2.05886 -0.00000 -0.00000 0.00000 0.00000 2.05886 R30 2.58381 -0.00000 0.00000 -0.00000 -0.00000 2.58381 R31 2.61470 -0.00000 -0.00000 0.00000 0.00000 2.61470 R32 2.05049 -0.00000 -0.00000 0.00000 0.00000 2.05049 R33 2.64925 0.00000 0.00000 -0.00000 0.00000 2.64925 R34 2.04380 0.00000 0.00000 -0.00000 0.00000 2.04380 R35 2.78098 0.00000 0.00000 -0.00000 0.00000 2.78098 R36 2.64897 0.00000 0.00000 -0.00000 0.00000 2.64897 R37 2.65011 0.00000 0.00000 -0.00000 0.00000 2.65011 R38 2.61927 0.00000 -0.00000 0.00000 0.00000 2.61927 R39 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R40 2.64884 -0.00000 -0.00000 0.00000 -0.00000 2.64884 R41 2.04929 -0.00000 -0.00000 0.00000 -0.00000 2.04929 R42 2.64986 -0.00000 -0.00000 0.00000 -0.00000 2.64986 R43 2.70227 -0.00000 -0.00000 0.00000 -0.00000 2.70227 R44 2.61788 -0.00000 -0.00000 0.00000 0.00000 2.61788 R45 2.04958 -0.00000 -0.00000 0.00000 -0.00000 2.04958 R46 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 A1 1.55408 0.00000 0.00000 -0.00000 0.00000 1.55408 A2 1.90395 0.00000 0.00000 -0.00000 0.00000 1.90395 A3 1.78736 0.00000 -0.00000 0.00000 -0.00000 1.78736 A4 1.78522 0.00000 0.00000 -0.00000 0.00000 1.78522 A5 1.91534 -0.00000 -0.00000 0.00000 -0.00000 1.91534 A6 2.11169 -0.00000 0.00000 -0.00000 0.00000 2.11169 A7 2.25562 0.00000 0.00000 -0.00000 -0.00000 2.25562 A8 1.95879 0.00000 0.00000 -0.00000 0.00000 1.95879 A9 2.01111 0.00000 0.00000 -0.00000 -0.00000 2.01111 A10 2.15108 0.00000 -0.00000 -0.00000 -0.00000 2.15108 A11 2.12097 -0.00000 -0.00000 0.00000 0.00000 2.12097 A12 1.92573 -0.00000 0.00000 -0.00000 0.00000 1.92573 A13 2.21571 0.00000 0.00000 -0.00000 0.00000 2.21571 A14 2.14175 -0.00000 -0.00000 0.00000 -0.00000 2.14175 A15 1.96064 -0.00000 -0.00000 0.00000 -0.00000 1.96064 A16 1.87779 -0.00000 -0.00000 0.00000 -0.00000 1.87779 A17 1.90825 0.00000 -0.00000 0.00000 0.00000 1.90825 A18 1.92050 -0.00000 0.00000 -0.00000 0.00000 1.92050 A19 1.88329 0.00000 0.00000 -0.00000 -0.00000 1.88329 A20 1.91325 -0.00000 -0.00000 0.00000 -0.00000 1.91325 A21 1.83657 0.00000 -0.00000 0.00000 -0.00000 1.83657 A22 1.95189 -0.00000 -0.00000 0.00000 -0.00000 1.95189 A23 1.95713 0.00000 -0.00000 0.00000 0.00000 1.95713 A24 1.93242 0.00000 0.00000 -0.00000 0.00000 1.93242 A25 1.93987 0.00000 0.00000 -0.00000 0.00000 1.93987 A26 1.84811 -0.00000 -0.00000 0.00000 -0.00000 1.84811 A27 2.09260 -0.00000 0.00000 -0.00000 0.00000 2.09260 A28 2.12556 0.00000 0.00000 -0.00000 -0.00000 2.12556 A29 2.06365 0.00000 -0.00000 0.00000 -0.00000 2.06365 A30 2.07796 -0.00000 -0.00000 0.00000 0.00000 2.07796 A31 2.13509 0.00000 0.00000 -0.00000 0.00000 2.13509 A32 2.06842 0.00000 -0.00000 0.00000 -0.00000 2.06842 A33 2.06561 0.00000 -0.00000 0.00000 0.00000 2.06561 A34 2.09008 0.00000 -0.00000 0.00000 0.00000 2.09008 A35 2.12604 -0.00000 0.00000 -0.00000 -0.00000 2.12604 A36 2.06471 -0.00000 0.00000 -0.00000 0.00000 2.06471 A37 2.06921 -0.00000 -0.00000 0.00000 -0.00000 2.06921 A38 2.14753 0.00000 -0.00000 0.00000 0.00000 2.14753 A39 2.09941 0.00000 -0.00000 0.00000 -0.00000 2.09941 A40 2.05638 0.00000 -0.00000 0.00000 -0.00000 2.05638 A41 2.09590 0.00000 -0.00000 0.00000 0.00000 2.09590 A42 2.13015 -0.00000 0.00000 -0.00000 0.00000 2.13015 A43 2.23128 0.00000 0.00000 -0.00000 0.00000 2.23128 A44 2.04205 -0.00000 -0.00000 0.00000 -0.00000 2.04205 A45 2.00983 -0.00000 0.00000 -0.00000 -0.00000 2.00983 A46 1.96597 -0.00000 0.00000 -0.00000 -0.00000 1.96597 A47 2.19053 0.00000 0.00000 -0.00000 -0.00000 2.19053 A48 2.12545 -0.00000 -0.00000 0.00000 0.00000 2.12545 A49 1.94827 -0.00000 -0.00000 0.00000 0.00000 1.94827 A50 2.09913 0.00000 0.00000 -0.00000 -0.00000 2.09913 A51 2.23575 0.00000 0.00000 0.00000 0.00000 2.23575 A52 1.99761 -0.00000 -0.00000 0.00000 -0.00000 1.99761 A53 2.09658 -0.00000 0.00000 -0.00000 -0.00000 2.09658 A54 2.18894 0.00000 0.00000 0.00000 0.00000 2.18894 A55 2.12328 0.00000 0.00000 -0.00000 0.00000 2.12328 A56 2.08081 -0.00000 -0.00000 -0.00000 -0.00000 2.08081 A57 2.07910 -0.00000 -0.00000 0.00000 -0.00000 2.07910 A58 2.10587 -0.00000 -0.00000 0.00000 0.00000 2.10587 A59 2.10805 0.00000 -0.00000 0.00000 0.00000 2.10805 A60 2.06926 0.00000 0.00000 -0.00000 -0.00000 2.06926 A61 2.08989 0.00000 0.00000 -0.00000 0.00000 2.08989 A62 2.09968 -0.00000 -0.00000 0.00000 -0.00000 2.09968 A63 2.09362 0.00000 0.00000 -0.00000 0.00000 2.09362 A64 2.09562 0.00000 0.00000 -0.00000 -0.00000 2.09562 A65 2.09272 0.00000 -0.00000 0.00000 0.00000 2.09272 A66 2.09484 -0.00000 -0.00000 0.00000 0.00000 2.09484 A67 2.08939 0.00000 0.00000 -0.00000 0.00000 2.08939 A68 2.09326 -0.00000 0.00000 -0.00000 0.00000 2.09326 A69 2.10054 -0.00000 -0.00000 0.00000 -0.00000 2.10054 A70 2.10651 -0.00000 -0.00000 0.00000 0.00000 2.10651 A71 2.07810 -0.00000 -0.00000 0.00000 -0.00000 2.07810 A72 2.09858 0.00000 0.00000 -0.00000 -0.00000 2.09858 A73 3.14117 0.00000 0.00000 -0.00000 0.00000 3.14117 A74 3.14139 -0.00000 -0.00000 0.00000 0.00000 3.14139 D1 -0.00601 0.00000 0.00000 0.00000 0.00000 -0.00601 D2 3.08279 0.00000 0.00000 0.00000 0.00000 3.08279 D3 0.00033 -0.00000 0.00000 -0.00000 0.00000 0.00033 D4 3.13427 -0.00000 0.00000 0.00000 0.00000 3.13427 D5 -2.88654 0.00000 0.00000 -0.00000 0.00000 -2.88654 D6 -0.78743 0.00000 0.00000 -0.00000 0.00000 -0.78743 D7 1.28560 -0.00000 0.00000 -0.00000 -0.00000 1.28560 D8 0.00247 0.00000 -0.00000 0.00000 0.00000 0.00247 D9 3.13680 0.00000 -0.00000 0.00000 0.00000 3.13680 D10 -0.00473 0.00000 0.00000 -0.00000 -0.00000 -0.00473 D11 3.13787 -0.00000 0.00000 -0.00000 -0.00000 3.13787 D12 -0.00371 0.00000 0.00000 -0.00000 -0.00000 -0.00371 D13 -3.11325 0.00000 -0.00000 0.00000 0.00000 -3.11325 D14 0.00075 -0.00000 0.00000 -0.00000 0.00000 0.00075 D15 -3.13372 -0.00000 -0.00000 0.00000 0.00000 -3.13372 D16 0.00561 -0.00000 -0.00000 0.00000 0.00000 0.00561 D17 -3.13694 -0.00000 0.00000 0.00000 0.00000 -3.13694 D18 3.11173 -0.00000 0.00000 -0.00000 0.00000 3.11173 D19 -0.03082 -0.00000 0.00000 -0.00000 -0.00000 -0.03082 D20 1.78401 -0.00000 -0.00000 0.00000 -0.00000 1.78401 D21 -0.33228 -0.00000 -0.00000 0.00000 -0.00000 -0.33228 D22 -2.40893 -0.00000 -0.00000 0.00000 -0.00000 -2.40893 D23 -1.31864 -0.00000 -0.00000 0.00000 -0.00000 -1.31864 D24 2.84826 -0.00000 -0.00000 0.00000 -0.00000 2.84826 D25 0.77161 -0.00000 -0.00000 0.00000 -0.00000 0.77161 D26 0.01023 -0.00000 -0.00000 -0.00000 -0.00000 0.01023 D27 -3.08082 -0.00000 -0.00000 -0.00000 -0.00000 -3.08082 D28 -0.01016 0.00000 0.00000 0.00000 0.00000 -0.01016 D29 3.14140 0.00000 0.00000 -0.00000 0.00000 3.14140 D30 1.13872 0.00000 0.00000 -0.00000 0.00000 1.13872 D31 -0.97318 0.00000 0.00000 -0.00000 0.00000 -0.97318 D32 -3.02214 0.00000 0.00000 -0.00000 0.00000 -3.02214 D33 -3.05283 -0.00000 0.00000 -0.00000 0.00000 -3.05283 D34 1.11845 -0.00000 0.00000 -0.00000 0.00000 1.11845 D35 -0.93051 0.00000 0.00000 -0.00000 0.00000 -0.93051 D36 -0.96598 -0.00000 0.00000 -0.00000 0.00000 -0.96598 D37 -3.07789 0.00000 0.00000 -0.00000 0.00000 -3.07789 D38 1.15634 0.00000 0.00000 -0.00000 0.00000 1.15634 D39 -0.04641 -0.00000 -0.00000 0.00000 0.00000 -0.04641 D40 -3.13060 -0.00000 -0.00000 0.00000 0.00000 -3.13060 D41 1.99573 0.00000 -0.00000 0.00000 0.00000 1.99573 D42 -1.08846 0.00000 0.00000 0.00000 0.00000 -1.08846 D43 -2.18300 0.00000 0.00000 0.00000 0.00000 -2.18300 D44 1.01599 0.00000 0.00000 -0.00000 0.00000 1.01599 D45 0.10693 -0.00000 -0.00000 0.00000 -0.00000 0.10693 D46 -3.02585 -0.00000 -0.00000 0.00000 -0.00000 -3.02585 D47 -1.94341 -0.00000 -0.00000 0.00000 -0.00000 -1.94341 D48 1.20700 -0.00000 -0.00000 0.00000 -0.00000 1.20700 D49 2.24017 -0.00000 -0.00000 0.00000 -0.00000 2.24017 D50 -0.89260 -0.00000 -0.00000 0.00000 -0.00000 -0.89260 D51 -3.10891 -0.00000 0.00000 -0.00000 -0.00000 -3.10891 D52 -0.03118 -0.00000 -0.00000 0.00000 -0.00000 -0.03118 D53 -0.02270 -0.00000 -0.00000 0.00000 0.00000 -0.02270 D54 3.05504 0.00000 -0.00000 0.00000 0.00000 3.05504 D55 0.05869 0.00000 0.00000 -0.00000 0.00000 0.05869 D56 -3.12455 0.00000 0.00000 -0.00000 0.00000 -3.12455 D57 -3.02642 0.00000 0.00000 -0.00000 0.00000 -3.02642 D58 0.07352 0.00000 0.00000 -0.00000 0.00000 0.07352 D59 3.14095 0.00000 -0.00000 0.00000 -0.00000 3.14095 D60 -0.05873 0.00000 -0.00000 0.00000 -0.00000 -0.05873 D61 0.06076 0.00000 0.00000 -0.00000 -0.00000 0.06076 D62 -3.13892 -0.00000 -0.00000 0.00000 -0.00000 -3.13892 D63 -3.11008 -0.00000 0.00000 -0.00000 0.00000 -3.11008 D64 0.09293 -0.00000 0.00000 -0.00000 0.00000 0.09293 D65 0.09039 0.00000 0.00000 -0.00000 0.00000 0.09039 D66 -2.98978 0.00000 0.00000 -0.00000 0.00000 -2.98978 D67 -0.03950 -0.00000 -0.00000 0.00000 -0.00000 -0.03950 D68 3.03772 -0.00000 -0.00000 0.00000 -0.00000 3.03772 D69 3.05696 0.00000 -0.00000 0.00000 -0.00000 3.05696 D70 -0.04207 -0.00000 -0.00000 0.00000 -0.00000 -0.04207 D71 0.07943 -0.00000 0.00000 -0.00000 0.00000 0.07943 D72 -3.11948 0.00000 0.00000 -0.00000 0.00000 -3.11948 D73 -3.07084 -0.00000 0.00000 -0.00000 0.00000 -3.07084 D74 0.01343 -0.00000 0.00000 -0.00000 0.00000 0.01343 D75 0.00548 0.00000 -0.00000 -0.00000 -0.00000 0.00548 D76 3.13649 -0.00000 -0.00000 0.00000 0.00000 3.13649 D77 -3.12771 0.00000 -0.00000 -0.00000 -0.00000 -3.12771 D78 0.00330 -0.00000 -0.00000 0.00000 -0.00000 0.00330 D79 -3.07988 -0.00000 -0.00000 0.00000 -0.00000 -3.07988 D80 0.06172 -0.00000 -0.00000 0.00000 -0.00000 0.06172 D81 0.07285 -0.00000 -0.00000 -0.00000 -0.00000 0.07285 D82 -3.06873 -0.00000 -0.00000 -0.00000 -0.00000 -3.06874 D83 -3.13895 0.00000 0.00000 -0.00000 0.00000 -3.13895 D84 0.00805 0.00000 -0.00000 -0.00000 -0.00000 0.00805 D85 0.00263 0.00000 -0.00000 -0.00000 -0.00000 0.00263 D86 -3.13355 -0.00000 -0.00000 -0.00000 -0.00000 -3.13355 D87 3.13923 -0.00000 -0.00000 0.00000 0.00000 3.13923 D88 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D89 -0.00236 0.00000 0.00000 0.00000 0.00000 -0.00236 D90 3.14038 -0.00000 0.00000 -0.00000 0.00000 3.14038 D91 -0.00097 -0.00000 0.00000 0.00000 0.00000 -0.00097 D92 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D93 3.13533 0.00000 0.00000 0.00000 0.00000 3.13533 D94 -0.00445 0.00000 0.00000 0.00000 0.00000 -0.00445 D95 -0.00100 0.00000 -0.00000 0.00000 0.00000 -0.00100 D96 3.14129 -0.00000 -0.00000 0.00000 -0.00000 3.14129 D97 3.13878 0.00000 -0.00000 0.00000 0.00000 3.13878 D98 -0.00211 -0.00000 -0.00000 0.00000 0.00000 -0.00211 D99 0.00127 0.00000 0.00000 -0.00000 -0.00000 0.00127 D100 -3.14101 0.00000 -0.00000 0.00000 -0.00000 -3.14101 D101 -3.14102 0.00000 0.00000 -0.00000 0.00000 -3.14102 D102 -0.00012 0.00000 -0.00000 0.00000 0.00000 -0.00012 D103 0.00042 -0.00000 -0.00000 -0.00000 -0.00000 0.00042 D104 3.14086 -0.00000 -0.00000 0.00000 -0.00000 3.14086 D105 -3.14047 -0.00000 0.00000 -0.00000 -0.00000 -3.14047 D106 -0.00004 0.00000 -0.00000 0.00000 -0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000006 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-1.034459D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7737 -DE/DX = 0.0 ! ! R2 R(1,23) 1.6888 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3462 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3697 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9669 -DE/DX = 0.0 ! ! R6 R(4,14) 1.409 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3595 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3202 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3523 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3208 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3476 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4414 -DE/DX = 0.0 ! ! R13 R(9,22) 1.341 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3406 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1627 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0817 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0803 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5493 -DE/DX = 0.0 ! ! R19 R(13,42) 1.088 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0929 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5671 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4774 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3987 -DE/DX = 0.0 ! ! R24 R(15,20) 1.396 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3876 -DE/DX = 0.0 ! ! R26 R(16,34) 1.0835 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3975 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3804 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0895 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3673 -DE/DX = 0.0 ! ! R31 R(21,22) 1.3836 -DE/DX = 0.0 ! ! R32 R(21,36) 1.0851 -DE/DX = 0.0 ! ! R33 R(23,24) 1.4019 -DE/DX = 0.0 ! ! R34 R(23,37) 1.0815 -DE/DX = 0.0 ! ! R35 R(24,25) 1.4716 -DE/DX = 0.0 ! ! R36 R(25,26) 1.4018 -DE/DX = 0.0 ! ! R37 R(25,30) 1.4024 -DE/DX = 0.0 ! ! R38 R(26,27) 1.3861 -DE/DX = 0.0 ! ! R39 R(26,38) 1.0846 -DE/DX = 0.0 ! ! R40 R(27,28) 1.4017 -DE/DX = 0.0 ! ! R41 R(27,39) 1.0844 -DE/DX = 0.0 ! ! R42 R(28,29) 1.4022 -DE/DX = 0.0 ! ! R43 R(28,31) 1.43 -DE/DX = 0.0 ! ! R44 R(29,30) 1.3853 -DE/DX = 0.0 ! ! R45 R(29,40) 1.0846 -DE/DX = 0.0 ! ! R46 R(30,41) 1.0841 -DE/DX = 0.0 ! ! A1 A(22,1,23) 89.042 -DE/DX = 0.0 ! ! A2 A(5,4,14) 109.0885 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.4083 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.2857 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.7409 -DE/DX = 0.0 ! ! A6 A(7,8,13) 120.9908 -DE/DX = 0.0 ! ! A7 A(12,8,13) 129.2377 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.2304 -DE/DX = 0.0 ! ! A9 A(6,11,7) 115.228 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.2481 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.5226 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.3362 -DE/DX = 0.0 ! ! A13 A(6,12,33) 126.9508 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.713 -DE/DX = 0.0 ! ! A15 A(8,13,14) 112.3362 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.5897 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.3346 -DE/DX = 0.0 ! ! A18 A(14,13,42) 110.0368 -DE/DX = 0.0 ! ! A19 A(14,13,43) 107.9048 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.6209 -DE/DX = 0.0 ! ! A21 A(4,14,13) 105.2278 -DE/DX = 0.0 ! ! A22 A(4,14,15) 111.8348 -DE/DX = 0.0 ! ! A23 A(4,14,21) 112.1351 -DE/DX = 0.0 ! ! A24 A(13,14,15) 110.7195 -DE/DX = 0.0 ! ! A25 A(13,14,21) 111.1463 -DE/DX = 0.0 ! ! A26 A(15,14,21) 105.8888 -DE/DX = 0.0 ! ! A27 A(14,15,16) 119.8972 -DE/DX = 0.0 ! ! A28 A(14,15,20) 121.7855 -DE/DX = 0.0 ! ! A29 A(16,15,20) 118.2383 -DE/DX = 0.0 ! ! A30 A(15,16,17) 119.0584 -DE/DX = 0.0 ! ! A31 A(15,16,34) 122.3318 -DE/DX = 0.0 ! ! A32 A(17,16,34) 118.5116 -DE/DX = 0.0 ! ! A33 A(2,17,16) 118.3508 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.7527 -DE/DX = 0.0 ! ! A35 A(16,17,18) 121.8132 -DE/DX = 0.0 ! ! A36 A(17,18,19) 118.2989 -DE/DX = 0.0 ! ! A37 A(17,18,35) 118.5572 -DE/DX = 0.0 ! ! A38 A(19,18,35) 123.0442 -DE/DX = 0.0 ! ! A39 A(18,19,20) 120.2873 -DE/DX = 0.0 ! ! A40 A(3,20,15) 117.8218 -DE/DX = 0.0 ! ! A41 A(3,20,19) 120.0863 -DE/DX = 0.0 ! ! A42 A(15,20,19) 122.0488 -DE/DX = 0.0 ! ! A43 A(14,21,22) 127.8431 -DE/DX = 0.0 ! ! A44 A(14,21,36) 117.0006 -DE/DX = 0.0 ! ! A45 A(22,21,36) 115.1545 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.642 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.508 -DE/DX = 0.0 ! ! A48 A(9,22,21) 121.7794 -DE/DX = 0.0 ! ! A49 A(1,23,24) 111.6278 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.2715 -DE/DX = 0.0 ! ! A51 A(24,23,37) 128.0989 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.4547 -DE/DX = 0.0 ! ! A53 A(9,24,25) 120.1254 -DE/DX = 0.0 ! ! A54 A(23,24,25) 125.4171 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.655 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.2215 -DE/DX = 0.0 ! ! A57 A(26,25,30) 119.1235 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.6572 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.7822 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.5599 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.7418 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.3027 -DE/DX = 0.0 ! ! A63 A(28,27,39) 119.9554 -DE/DX = 0.0 ! ! A64 A(27,28,29) 120.0704 -DE/DX = 0.0 ! ! A65 A(27,28,31) 119.9038 -DE/DX = 0.0 ! ! A66 A(29,28,31) 120.0258 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.713 -DE/DX = 0.0 ! ! A68 A(28,29,40) 119.9349 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.3521 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.6939 -DE/DX = 0.0 ! ! A71 A(25,30,41) 119.0662 -DE/DX = 0.0 ! ! A72 A(29,30,41) 120.2398 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 179.9755 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 179.9887 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.3444 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 176.6309 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) 0.0191 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.5805 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -165.3864 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -45.1163 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 73.6592 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.1417 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.7252 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.2709 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 179.7865 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.2126 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -178.3764 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.0427 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.5487 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 0.3213 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) -179.7333 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 178.2889 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -1.7656 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 102.216 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -19.0384 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -138.0217 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -75.5524 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 163.1932 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 44.2098 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 0.5859 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -176.5177 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.5824 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) 179.9889 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 65.2441 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -55.7593 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -173.1557 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -174.9143 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 64.0823 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -53.314 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -55.3467 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -176.3501 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 66.2535 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -2.6589 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -179.3702 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 114.347 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -62.3643 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -125.0766 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 58.212 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 6.1265 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -173.3684 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -111.3489 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 69.1562 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 128.3525 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -51.1424 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -178.1276 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) -1.7863 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -1.3006 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 175.0407 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) 3.3627 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) -179.0236 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -173.4012 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 4.2125 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) 179.9631 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -3.365 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 3.4812 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -179.847 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -178.1945 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 5.3248 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 5.1792 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -171.3015 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -2.2634 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 174.0488 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 175.1507 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -2.4103 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 4.551 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) -178.7331 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -175.9461 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) 0.7697 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.3138 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.7075 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -179.2049 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) 0.1888 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -176.4641 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 3.5364 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 4.174 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -175.8255 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) -179.8487 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.4614 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.1508 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.539 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) 179.8645 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) -0.07 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.1351 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.9304 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) -0.0555 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.9515 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.6412 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.2549 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.0575 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) 179.9829 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.839 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.1207 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.073 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) -179.9667 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) -179.9673 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) -0.007 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.0242 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) 179.9579 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.936 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) -0.0022 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189116 5.348776 7.722799 2 9 0 -0.345425 7.423387 1.452397 3 9 0 2.948275 10.165692 4.809975 4 8 0 2.718528 5.927428 5.037918 5 1 0 1.770794 5.741470 4.992155 6 7 0 5.181578 6.079620 1.631568 7 7 0 4.919073 8.144124 2.521564 8 7 0 4.750290 7.192597 3.467529 9 7 0 1.878811 7.720683 8.749003 10 7 0 -0.095692 9.158458 15.950906 11 6 0 5.175237 7.425968 1.443132 12 6 0 4.906178 5.971956 2.918220 13 6 0 4.411836 7.545785 4.823400 14 6 0 2.910777 7.319998 5.133460 15 6 0 2.010853 8.103656 4.117714 16 6 0 1.194631 7.402377 3.224252 17 6 0 0.434513 8.112704 2.306092 18 6 0 0.409016 9.509914 2.294816 19 6 0 1.248565 10.186712 3.156512 20 6 0 2.045485 9.496295 4.026992 21 6 0 2.558662 7.840120 6.470723 22 6 0 2.200613 7.117795 7.595227 23 6 0 1.755474 5.497124 9.348256 24 6 0 1.636422 6.840598 9.730744 25 6 0 1.267195 7.315451 11.073830 26 6 0 1.078129 6.427463 12.141871 27 6 0 0.727469 6.897146 13.397895 28 6 0 0.560999 8.273575 13.604080 29 6 0 0.749974 9.170863 12.543206 30 6 0 1.100025 8.690659 11.291810 31 6 0 0.198902 8.761898 14.898401 32 1 0 5.370858 7.891871 0.486721 33 1 0 4.811318 5.058988 3.487823 34 1 0 1.176815 6.319838 3.183093 35 1 0 -0.311551 10.012488 1.650445 36 1 0 2.570863 8.917494 6.599151 37 1 0 1.598808 4.614577 9.953463 38 1 0 1.207687 5.359291 12.005253 39 1 0 0.583411 6.205102 14.220282 40 1 0 0.621119 10.235498 12.705336 41 1 0 1.247593 9.376691 10.465404 42 1 0 4.667945 8.593795 4.963858 43 1 0 4.993827 6.930071 5.513723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.074310 0.000000 3 F 5.680101 5.444449 0.000000 4 O 2.797089 4.947895 4.250603 0.000000 5 H 2.790273 4.453888 4.581854 0.966889 0.000000 6 N 6.825838 5.690833 5.637899 4.206305 4.800139 7 N 6.505343 5.420104 3.634227 4.011007 4.667786 8 N 5.297793 5.484554 3.726756 2.862661 3.647964 9 N 2.602946 7.633877 4.757916 4.206310 4.247689 10 N 9.350710 14.604096 11.593127 11.724023 11.629867 11 C 7.257125 5.520671 4.878635 4.604729 5.198397 12 C 5.554706 5.642218 4.999954 3.046459 3.766293 13 C 4.263080 5.831824 3.001017 2.352103 3.202988 14 C 3.333345 4.915666 2.864266 1.409021 1.952250 15 C 4.540681 3.621978 2.368539 2.466485 2.530256 16 C 5.044126 2.347698 3.636715 2.790541 2.493202 17 C 6.329191 1.346201 4.099170 4.177922 3.824047 18 C 7.067307 2.373278 3.633718 5.068793 4.830243 19 C 6.718724 3.616736 2.371370 4.882825 4.837611 20 C 5.557116 4.079454 1.369738 3.769850 3.886606 21 C 2.812660 5.813001 2.884123 2.395178 2.685373 22 C 1.773651 6.656580 4.195986 2.867934 2.975735 23 C 1.688834 8.394573 6.619236 4.437527 4.362975 24 C 2.561805 8.532197 6.082037 4.901780 4.866247 25 C 3.993390 9.756238 7.084193 6.361228 6.302206 26 C 4.682526 10.829738 8.439697 7.308016 7.215872 27 C 6.061400 12.005122 9.453451 8.648346 8.548718 28 C 6.767176 12.215065 9.306743 9.139938 9.057616 29 C 6.317896 11.280941 8.100930 8.409782 8.355907 30 C 5.009206 10.025435 6.899705 7.026106 6.988083 31 C 8.191436 13.523422 10.550167 10.564652 10.475092 32 H 8.303712 5.816176 5.452494 5.622035 6.154966 33 H 4.989483 6.027051 5.594412 2.745314 3.460286 34 H 4.751489 2.555454 4.536012 2.443612 1.989981 35 H 8.054628 2.596886 4.542308 6.110979 5.809026 36 H 3.760860 6.101326 2.213953 3.376352 3.648243 37 H 2.421440 9.161745 7.687093 5.209600 5.090584 38 H 4.393486 10.864411 8.826276 7.151866 7.046041 39 H 6.747509 12.859466 10.480112 9.431418 9.315749 40 H 7.152926 11.639194 8.231479 9.041455 9.000623 41 H 4.963109 9.358814 5.958080 6.596869 6.591284 42 H 4.928133 6.231701 2.334911 3.303820 4.065715 43 H 3.904730 6.726466 3.892144 2.531535 3.474586 6 7 8 9 10 6 N 0.000000 7 N 2.263444 0.000000 8 N 2.189859 1.352310 0.000000 9 N 8.016187 6.942874 6.034752 0.000000 10 N 15.568310 14.370942 13.534506 7.604818 0.000000 11 C 1.359486 1.320751 2.081640 8.020538 15.532537 12 C 1.320194 2.208125 1.347593 6.798605 14.318638 13 C 3.595822 2.431820 1.441415 4.675165 12.113625 14 C 4.354116 3.396238 2.485027 3.781224 11.376991 15 C 4.509007 3.317692 2.959271 4.648973 12.065429 16 C 4.492446 3.862050 3.570140 5.576047 12.911874 17 C 5.207979 4.489844 4.563054 6.614438 13.695097 18 C 5.914741 4.717776 5.058841 6.856981 13.669932 19 C 5.887466 4.248289 4.617741 6.144467 12.905846 20 C 5.219847 3.514568 3.596664 5.047571 12.119344 21 C 5.778968 4.610836 3.773816 2.380552 9.932648 22 C 6.747533 5.846831 4.852251 1.340981 8.902511 23 C 8.463142 7.976132 6.813699 2.306193 7.773492 24 C 8.873775 8.027905 7.003423 1.340566 6.860256 25 C 10.295921 9.336175 8.366771 2.437849 5.388878 26 C 11.288302 10.500004 9.450629 3.718206 4.831660 27 C 12.607692 11.722588 10.718327 4.859629 3.508417 28 C 13.019379 11.909312 11.021267 5.061036 2.592654 29 C 12.176155 10.902701 10.113554 4.215835 3.511086 30 C 10.807261 9.581286 8.762876 2.830764 4.832779 31 C 14.423264 13.260760 12.403333 6.459204 1.162675 32 H 2.151918 2.099601 3.123988 8.971566 16.450788 33 H 2.150458 3.234708 2.134578 6.585153 14.007599 34 H 4.301519 4.215464 3.689489 5.782259 13.141312 35 H 6.755906 5.622194 6.072545 7.774290 14.327566 36 H 6.288581 4.768533 4.187150 2.556004 9.727482 37 H 9.178046 8.872146 7.658025 3.343204 7.712815 38 H 11.132117 10.557937 9.423575 4.077957 5.630333 39 H 13.402785 12.626076 11.574097 5.823224 3.489779 40 H 12.676650 11.249687 10.566285 4.853726 3.493931 41 H 10.216828 8.837623 8.124617 2.467150 5.651794 42 H 4.205836 2.496011 2.051618 4.782146 11.988591 43 H 3.978649 3.229943 2.077292 4.560201 11.823861 11 12 13 14 15 11 C 0.000000 12 C 2.088643 0.000000 13 C 3.467470 2.520123 0.000000 14 C 4.330996 3.272022 1.549288 0.000000 15 C 4.198330 3.790229 2.563968 1.567075 0.000000 16 C 4.360982 3.989403 3.595587 2.568467 1.398672 17 C 4.867317 4.995327 4.741027 3.841130 2.401438 18 C 5.271153 5.755888 5.125827 4.371778 2.804710 19 C 5.096679 5.585614 4.445143 3.858669 2.417461 20 C 4.556087 4.672676 3.168339 2.590226 1.396021 21 C 5.682838 4.649854 2.496910 1.477425 2.430267 22 C 6.840441 5.523353 3.571513 2.570120 3.619534 23 C 8.826449 7.176194 5.632725 4.735198 5.849598 24 C 9.030525 7.606334 5.681746 4.794666 5.765554 25 C 10.394006 9.031121 7.000693 6.163553 7.040018 26 C 11.499840 9.996858 8.119376 7.298838 8.250254 27 C 12.766309 11.319946 9.355066 8.558418 9.445872 28 C 13.034503 11.762892 9.615558 8.842068 9.598025 29 C 12.076392 10.961176 8.697443 7.937198 8.585899 30 C 10.733278 9.591410 7.356572 6.563750 7.255469 31 C 14.408084 13.170686 10.987875 10.236573 10.951697 32 H 1.081690 3.132760 4.454916 5.288782 4.951625 33 H 3.148936 1.080258 2.850879 3.381175 4.184420 34 H 4.498707 3.754907 3.828696 2.794794 2.179711 35 H 6.069424 6.719959 6.201826 5.455666 3.889038 36 H 5.965899 5.261097 2.902423 2.194490 2.670857 37 H 9.649896 7.891502 6.543901 5.680932 6.811711 38 H 11.470440 9.829972 8.162496 7.346184 8.389868 39 H 13.631983 12.102780 10.235022 9.446162 10.378053 40 H 12.468788 11.503354 9.150356 8.430657 8.956750 41 H 10.031605 9.051931 6.722861 5.951957 6.518923 42 H 3.743885 3.333981 1.087955 2.176915 2.831314 43 H 4.104697 2.768086 1.092869 2.153076 3.496324 16 17 18 19 20 16 C 0.000000 17 C 1.387574 0.000000 18 C 2.433671 1.397488 0.000000 19 C 2.785681 2.384828 1.380369 0.000000 20 C 2.398508 2.733324 2.382992 1.367295 0.000000 21 C 3.548489 4.682997 4.984715 4.266948 2.996345 22 C 4.494264 5.664266 6.084933 5.479675 4.291110 23 C 6.438009 7.627468 8.225961 7.783758 6.662831 24 C 6.545626 7.628125 7.995298 7.386978 6.304985 25 C 7.850395 8.843202 9.089732 8.421901 7.417529 26 C 8.971508 9.999842 10.339908 9.741544 8.729534 27 C 10.196888 11.162056 11.410799 10.769341 9.813590 28 C 10.435579 11.299841 11.377657 10.643520 9.768283 29 C 9.495692 10.296491 10.259664 9.454658 8.620333 30 C 8.170319 9.028847 9.060605 8.273047 7.370245 31 C 11.795149 12.611234 12.627511 11.874504 11.051549 32 H 5.017424 5.265584 5.523327 5.421013 5.115252 33 H 4.317565 5.466086 6.372933 6.252722 5.256447 34 H 1.083467 2.129440 3.399285 3.867631 3.399505 35 H 3.399726 2.143750 1.089501 2.175443 3.386747 36 H 3.947093 4.862308 4.853024 3.900148 2.688314 37 H 7.295030 8.489685 9.167049 8.796016 7.691147 38 H 9.015562 10.112013 10.590474 10.079974 9.026037 39 H 11.077895 12.066858 12.376144 11.777210 10.810772 40 H 9.911935 10.615337 10.437931 9.569541 8.825468 41 H 7.505665 8.296574 8.214589 7.353641 6.488766 42 H 4.063203 5.021665 5.108966 4.182828 2.927374 43 H 4.460789 5.698672 6.167450 5.494465 4.181936 21 22 23 24 25 21 C 0.000000 22 C 1.383641 0.000000 23 C 3.796701 2.428545 0.000000 24 C 3.532324 2.226114 1.401924 0.000000 25 C 4.809549 3.607079 2.553887 1.471630 0.000000 26 C 6.029055 4.733762 3.021360 2.509164 1.401777 27 C 7.226907 5.990809 4.406408 3.778544 2.422305 28 C 7.420466 6.334861 5.219912 4.267633 2.796225 29 C 6.474356 5.549949 4.971428 3.758440 2.422630 30 C 5.108221 4.165323 3.795482 2.479390 1.402376 31 C 8.800222 7.748953 6.624634 5.697591 4.226204 32 H 6.612064 7.821796 9.865728 10.025125 11.369221 33 H 4.659060 5.284433 6.623806 7.226905 8.671790 34 H 3.876760 4.599111 6.246674 6.584387 7.953813 35 H 6.016011 7.073235 9.160644 8.896444 9.928073 36 H 1.085070 2.090016 4.463335 3.872150 4.928371 37 H 4.843028 3.491353 1.081531 2.237450 2.942773 38 H 6.213748 4.850419 2.716377 2.747994 2.167406 39 H 8.162756 6.880386 5.060791 4.654959 3.405965 40 H 6.954302 6.190968 5.916835 4.626488 3.406743 41 H 4.476319 3.774755 4.069030 2.668836 2.149251 42 H 2.699582 3.897487 6.106946 5.914984 7.108518 43 H 2.770210 3.488544 5.219569 5.391051 6.704558 26 27 28 29 30 26 C 0.000000 27 C 1.386059 0.000000 28 C 2.411142 1.401706 0.000000 29 C 2.791952 2.429154 1.402245 0.000000 30 C 2.417672 2.791251 2.410622 1.385324 0.000000 31 C 3.717672 2.451163 1.429980 2.453136 3.718144 32 H 12.506579 13.756778 13.976606 12.974868 11.645944 33 H 9.523758 10.875025 11.434046 10.742532 9.373630 34 H 8.959968 10.240965 10.620418 9.793991 8.448549 35 H 11.173792 12.197848 12.110927 10.976676 9.833397 36 H 6.257016 7.328221 7.315956 6.221866 4.922993 37 H 2.889082 4.222969 5.271842 5.309146 4.319074 38 H 1.084639 2.129568 3.386369 3.876464 3.408607 39 H 2.148019 1.084435 2.158423 3.411169 3.875673 40 H 3.876529 3.411091 2.158819 1.084591 2.148007 41 H 3.396646 3.875329 3.396993 2.146451 1.084142 42 H 8.312860 9.462502 9.571989 8.551609 7.265150 43 H 7.714768 8.964544 9.322490 8.511466 7.186630 31 32 33 34 35 31 C 0.000000 32 H 15.336316 0.000000 33 H 12.852517 4.164724 0.000000 34 H 12.007015 5.227973 3.859043 0.000000 35 H 13.316639 6.175843 7.359138 4.266135 0.000000 36 H 8.632958 6.801005 5.439492 4.512276 5.830696 37 H 6.603970 10.704588 7.233409 6.994562 10.085981 38 H 4.578830 12.506899 9.253267 8.874351 11.453488 39 H 2.672994 14.641569 11.592000 11.053725 13.164269 40 H 2.675687 13.317175 11.371744 10.310883 11.096406 41 H 4.596650 10.898629 8.945911 7.898190 8.974334 42 H 10.894758 4.586016 3.833288 4.531003 6.147095 43 H 10.696685 5.132052 2.763789 4.513734 7.250741 36 37 38 39 40 36 H 0.000000 37 H 5.541785 0.000000 38 H 6.613999 2.217525 0.000000 39 H 8.329987 4.665464 2.451830 0.000000 40 H 6.544015 6.334306 4.961005 4.305877 0.000000 41 H 4.112154 4.802412 4.302584 4.959762 2.479378 42 H 2.678940 7.081661 8.486261 10.395704 8.888333 43 H 3.316438 6.049706 7.677380 9.786804 9.042440 41 42 43 41 H 0.000000 42 H 6.525239 0.000000 43 H 6.673782 1.782281 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149781 0.0583448 0.0552109 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.04307 -24.75669 -24.75418 -19.23830 -14.46810 Alpha occ. eigenvalues -- -14.40934 -14.39838 -14.38364 -14.36675 -10.32794 Alpha occ. eigenvalues -- -10.31648 -10.30081 -10.29584 -10.29395 -10.29250 Alpha occ. eigenvalues -- -10.28005 -10.27987 -10.27674 -10.27478 -10.26818 Alpha occ. eigenvalues -- -10.26239 -10.25918 -10.25488 -10.25143 -10.25025 Alpha occ. eigenvalues -- -10.24771 -10.24240 -10.23058 -10.22278 -10.20227 Alpha occ. eigenvalues -- -8.05836 -6.00461 -6.00090 -5.99889 -1.24378 Alpha occ. eigenvalues -- -1.23511 -1.11137 -1.09674 -1.02524 -0.93884 Alpha occ. eigenvalues -- -0.93329 -0.90985 -0.89125 -0.87076 -0.85937 Alpha occ. eigenvalues -- -0.85663 -0.82781 -0.79522 -0.79375 -0.76747 Alpha occ. eigenvalues -- -0.75833 -0.73866 -0.69013 -0.67933 -0.65233 Alpha occ. eigenvalues -- -0.64981 -0.63394 -0.62647 -0.61998 -0.60988 Alpha occ. eigenvalues -- -0.59602 -0.58471 -0.56694 -0.56182 -0.54808 Alpha occ. eigenvalues -- -0.54035 -0.53117 -0.51856 -0.51141 -0.50769 Alpha occ. eigenvalues -- -0.49386 -0.48354 -0.47811 -0.47395 -0.47039 Alpha occ. eigenvalues -- -0.46807 -0.45781 -0.45577 -0.44907 -0.44624 Alpha occ. eigenvalues -- -0.43815 -0.43624 -0.43162 -0.42695 -0.42458 Alpha occ. eigenvalues -- -0.41960 -0.40070 -0.39881 -0.38629 -0.38505 Alpha occ. eigenvalues -- -0.38230 -0.37766 -0.37188 -0.35979 -0.35250 Alpha occ. eigenvalues -- -0.34468 -0.33628 -0.33485 -0.32658 -0.32076 Alpha occ. eigenvalues -- -0.30479 -0.29358 -0.29148 -0.27996 -0.27022 Alpha occ. eigenvalues -- -0.26614 -0.24418 -0.19489 Alpha virt. eigenvalues -- -0.15930 -0.07864 -0.03006 -0.01985 -0.00240 Alpha virt. eigenvalues -- 0.00355 0.00649 0.01104 0.02707 0.03175 Alpha virt. eigenvalues -- 0.05173 0.06281 0.08241 0.09709 0.10083 Alpha virt. eigenvalues -- 0.10620 0.11610 0.12586 0.13735 0.13957 Alpha virt. eigenvalues -- 0.14791 0.15208 0.15570 0.16246 0.16851 Alpha virt. eigenvalues -- 0.17207 0.17462 0.17723 0.18225 0.18861 Alpha virt. eigenvalues -- 0.19845 0.20198 0.20680 0.21775 0.22109 Alpha virt. eigenvalues -- 0.22988 0.23749 0.24703 0.25415 0.26503 Alpha virt. eigenvalues -- 0.27049 0.28385 0.29130 0.29887 0.30660 Alpha virt. eigenvalues -- 0.31987 0.32577 0.33988 0.34545 0.35140 Alpha virt. eigenvalues -- 0.36008 0.37103 0.38297 0.39804 0.40055 Alpha virt. eigenvalues -- 0.41010 0.43148 0.44281 0.45133 0.46826 Alpha virt. eigenvalues -- 0.47644 0.48236 0.49079 0.49495 0.49823 Alpha virt. eigenvalues -- 0.50402 0.51362 0.52086 0.53075 0.53525 Alpha virt. eigenvalues -- 0.53667 0.53927 0.54473 0.54730 0.55424 Alpha virt. eigenvalues -- 0.56039 0.56294 0.57298 0.57517 0.57757 Alpha virt. eigenvalues -- 0.58547 0.58954 0.59248 0.59559 0.59805 Alpha virt. eigenvalues -- 0.60374 0.61336 0.61805 0.62168 0.62381 Alpha virt. eigenvalues -- 0.63753 0.64184 0.64840 0.65438 0.65692 Alpha virt. eigenvalues -- 0.66151 0.66479 0.66724 0.67174 0.68104 Alpha virt. eigenvalues -- 0.70009 0.70307 0.70592 0.71293 0.72030 Alpha virt. eigenvalues -- 0.72277 0.72799 0.73740 0.74488 0.75556 Alpha virt. eigenvalues -- 0.75979 0.77031 0.77305 0.77564 0.78272 Alpha virt. eigenvalues -- 0.78773 0.79018 0.79519 0.80096 0.80513 Alpha virt. eigenvalues -- 0.81849 0.82274 0.82970 0.83267 0.83405 Alpha virt. eigenvalues -- 0.84073 0.84597 0.85639 0.86082 0.86462 Alpha virt. eigenvalues -- 0.86845 0.87553 0.87965 0.88396 0.88824 Alpha virt. eigenvalues -- 0.89878 0.90079 0.90424 0.91502 0.92302 Alpha virt. eigenvalues -- 0.92708 0.93878 0.94353 0.94885 0.96273 Alpha virt. eigenvalues -- 0.97111 0.97948 0.98768 0.99354 1.00595 Alpha virt. eigenvalues -- 1.01376 1.02458 1.03934 1.05325 1.06018 Alpha virt. eigenvalues -- 1.07606 1.09781 1.10964 1.11328 1.12529 Alpha virt. eigenvalues -- 1.12950 1.14979 1.16051 1.16240 1.17903 Alpha virt. eigenvalues -- 1.19209 1.19994 1.21342 1.22305 1.22450 Alpha virt. eigenvalues -- 1.23733 1.23783 1.24809 1.25359 1.27466 Alpha virt. eigenvalues -- 1.27697 1.29331 1.29926 1.30420 1.31000 Alpha virt. eigenvalues -- 1.31410 1.32986 1.34326 1.35150 1.35332 Alpha virt. eigenvalues -- 1.36176 1.36351 1.36918 1.37356 1.38039 Alpha virt. eigenvalues -- 1.38934 1.39868 1.40886 1.41828 1.42275 Alpha virt. eigenvalues -- 1.43532 1.44248 1.45522 1.46221 1.46911 Alpha virt. eigenvalues -- 1.47292 1.48561 1.49388 1.49708 1.50300 Alpha virt. eigenvalues -- 1.51397 1.51576 1.53010 1.53809 1.54753 Alpha virt. eigenvalues -- 1.57376 1.58236 1.61288 1.62327 1.63907 Alpha virt. eigenvalues -- 1.66009 1.66662 1.68448 1.70116 1.71532 Alpha virt. eigenvalues -- 1.72513 1.74281 1.75297 1.76061 1.76659 Alpha virt. eigenvalues -- 1.77340 1.78098 1.78882 1.79674 1.80527 Alpha virt. eigenvalues -- 1.81307 1.81750 1.82803 1.83147 1.84162 Alpha virt. eigenvalues -- 1.85110 1.86694 1.87538 1.88022 1.88426 Alpha virt. eigenvalues -- 1.89002 1.90889 1.91104 1.91629 1.91924 Alpha virt. eigenvalues -- 1.92725 1.92823 1.94570 1.94766 1.95608 Alpha virt. eigenvalues -- 1.95774 1.96468 1.96725 1.97955 1.99302 Alpha virt. eigenvalues -- 2.00033 2.00883 2.02219 2.02566 2.03058 Alpha virt. eigenvalues -- 2.04496 2.04933 2.05692 2.06143 2.06828 Alpha virt. eigenvalues -- 2.08179 2.09273 2.09744 2.10475 2.11272 Alpha virt. eigenvalues -- 2.12425 2.12765 2.14530 2.15702 2.16644 Alpha virt. eigenvalues -- 2.18627 2.19806 2.21828 2.22565 2.24171 Alpha virt. eigenvalues -- 2.24353 2.25313 2.26285 2.27417 2.27911 Alpha virt. eigenvalues -- 2.27997 2.29382 2.30250 2.30537 2.31135 Alpha virt. eigenvalues -- 2.31886 2.32477 2.34024 2.35195 2.36504 Alpha virt. eigenvalues -- 2.37420 2.38486 2.38879 2.39333 2.40040 Alpha virt. eigenvalues -- 2.41757 2.42682 2.43231 2.44052 2.44697 Alpha virt. eigenvalues -- 2.47009 2.47086 2.48055 2.48936 2.49212 Alpha virt. eigenvalues -- 2.49669 2.51021 2.51531 2.52678 2.52739 Alpha virt. eigenvalues -- 2.54550 2.55244 2.56852 2.58077 2.59392 Alpha virt. eigenvalues -- 2.59612 2.60257 2.61406 2.62418 2.63159 Alpha virt. eigenvalues -- 2.63576 2.63950 2.64139 2.65753 2.66347 Alpha virt. eigenvalues -- 2.66884 2.68056 2.69527 2.70001 2.70729 Alpha virt. eigenvalues -- 2.71874 2.74348 2.76257 2.76984 2.77869 Alpha virt. eigenvalues -- 2.80554 2.81618 2.82525 2.82952 2.83112 Alpha virt. eigenvalues -- 2.84713 2.87200 2.88835 2.90639 2.93741 Alpha virt. eigenvalues -- 2.95242 2.96069 2.97441 2.98482 3.04184 Alpha virt. eigenvalues -- 3.04782 3.06733 3.07152 3.09154 3.12406 Alpha virt. eigenvalues -- 3.14436 3.16525 3.18218 3.19037 3.21068 Alpha virt. eigenvalues -- 3.25222 3.26428 3.30610 3.33051 3.35923 Alpha virt. eigenvalues -- 3.38833 3.41235 3.41938 3.44423 3.44790 Alpha virt. eigenvalues -- 3.48789 3.51218 3.51714 3.57267 3.67697 Alpha virt. eigenvalues -- 3.79588 3.83543 3.94853 4.03798 4.04731 Alpha virt. eigenvalues -- 4.05951 4.08948 4.11761 4.13045 4.15082 Alpha virt. eigenvalues -- 4.15370 4.17517 4.18819 4.22656 4.23195 Alpha virt. eigenvalues -- 4.28976 4.32457 4.34478 4.38546 4.41950 Alpha virt. eigenvalues -- 4.42625 4.43319 4.47273 4.53861 4.62784 Alpha virt. eigenvalues -- 4.64895 4.71310 4.78648 4.90684 5.21581 Alpha virt. eigenvalues -- 5.50870 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.228449 -0.000000 -0.000003 0.022934 -0.000787 0.000000 2 F -0.000000 9.104174 0.000000 0.000000 0.000000 0.000000 3 F -0.000003 0.000000 9.143560 0.000010 0.000001 -0.000000 4 O 0.022934 0.000000 0.000010 8.204887 0.288766 -0.000055 5 H -0.000787 0.000000 0.000001 0.288766 0.377781 0.000004 6 N 0.000000 0.000000 -0.000000 -0.000055 0.000004 6.768380 7 N 0.000000 0.000000 -0.000057 0.000107 0.000001 -0.067537 8 N -0.000031 -0.000000 -0.000364 -0.002293 -0.000197 -0.075953 9 N -0.074380 -0.000000 -0.000006 0.000234 0.000005 -0.000000 10 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C -0.000000 -0.000000 0.000006 0.000007 0.000001 0.448234 12 C 0.000002 -0.000000 -0.000009 0.003936 -0.000320 0.505212 13 C -0.000011 0.000000 -0.003426 -0.067930 0.008293 0.005676 14 C -0.002253 -0.000020 -0.001856 0.198685 -0.024894 -0.000044 15 C 0.000893 0.004343 -0.062698 -0.035560 -0.005892 -0.000084 16 C -0.000030 -0.041474 0.002078 -0.003915 0.004673 -0.000193 17 C -0.000010 0.274429 0.000116 0.000896 -0.000004 -0.000010 18 C 0.000001 -0.042510 0.001921 -0.000007 -0.000031 0.000000 19 C -0.000002 0.004076 -0.039241 -0.000079 0.000008 0.000001 20 C -0.000069 0.000042 0.243183 0.002497 0.000386 0.000010 21 C -0.074881 0.000000 -0.002836 -0.056058 -0.003789 -0.000000 22 C 0.264690 0.000000 0.000818 -0.007941 0.001235 0.000000 23 C 0.308694 0.000000 0.000000 0.000612 -0.000149 0.000000 24 C -0.072043 0.000000 -0.000000 0.000024 -0.000002 0.000000 25 C 0.001912 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000136 -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 -0.000001 0.000000 0.000000 0.000000 -0.000000 0.000000 29 C 0.000014 0.000000 -0.000000 0.000000 -0.000000 -0.000000 30 C 0.000138 -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 -0.041251 33 H 0.000035 -0.000000 0.000000 0.004303 -0.000159 -0.029770 34 H -0.000066 -0.000850 -0.000015 0.007188 0.001043 0.000004 35 H -0.000000 0.000176 -0.000009 -0.000000 -0.000000 0.000000 36 H 0.004277 -0.000000 0.018785 0.002665 -0.000033 -0.000000 37 H -0.027663 0.000000 0.000000 -0.000000 0.000000 0.000000 38 H 0.000008 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 0.000000 -0.000000 0.000000 0.000000 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24 C -0.006345 -0.010277 -0.000166 -0.000158 -0.011231 0.000000 25 C -0.004671 -0.035089 0.002592 0.002743 -0.038430 0.000000 26 C 0.002253 0.373663 -0.027577 0.000466 0.004264 0.000000 27 C 0.000075 -0.030001 0.379915 0.003805 0.000440 -0.000000 28 C 0.000001 0.003319 -0.037928 -0.038899 0.003400 0.000000 29 C 0.000001 0.000503 0.003723 0.380601 -0.032359 -0.000000 30 C -0.000166 0.004222 0.000533 -0.027548 0.377794 -0.000000 31 C 0.000000 -0.000199 -0.005209 -0.005362 -0.000176 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000020 33 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000088 34 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 35 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000075 0.000422 37 H 0.441221 0.002487 -0.000002 0.000000 -0.000008 0.000000 38 H 0.002487 0.529723 -0.004132 0.000014 -0.000126 0.000000 39 H -0.000002 -0.004132 0.510263 -0.000125 0.000014 0.000000 40 H 0.000000 0.000014 -0.000125 0.510301 -0.003999 0.000000 41 H -0.000008 -0.000126 0.000014 -0.003999 0.509396 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.485758 43 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.017389 43 1 S 0.000985 2 F -0.000000 3 F 0.000150 4 O -0.001412 5 H -0.000284 6 N 0.000118 7 N 0.002512 8 N -0.036526 9 N -0.000025 10 N 0.000000 11 C -0.000211 12 C -0.000977 13 C 0.386471 14 C -0.040306 15 C 0.005775 16 C 0.000002 17 C -0.000000 18 C -0.000000 19 C -0.000000 20 C 0.000021 21 C -0.002523 22 C 0.001063 23 C -0.000003 24 C -0.000002 25 C 0.000000 26 C 0.000000 27 C 0.000000 28 C -0.000000 29 C -0.000000 30 C 0.000000 31 C -0.000000 32 H 0.000005 33 H 0.001054 34 H -0.000007 35 H -0.000000 36 H 0.000126 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H 0.000000 41 H -0.000000 42 H -0.017389 43 H 0.507673 Mulliken charges: 1 1 S 0.419001 2 F -0.302386 3 F -0.313505 4 O -0.565365 5 H 0.354539 6 N -0.512568 7 N -0.283962 8 N -0.298164 9 N -0.497826 10 N -0.522703 11 C 0.189339 12 C 0.282397 13 C -0.072959 14 C 0.149735 15 C -0.006546 16 C -0.236525 17 C 0.352306 18 C -0.231916 19 C -0.173195 20 C 0.300793 21 C -0.075037 22 C 0.048169 23 C -0.356119 24 C 0.290850 25 C 0.054534 26 C -0.152047 27 C -0.114306 28 C 0.047821 29 C -0.108081 30 C -0.134418 31 C 0.284403 32 H 0.164687 33 H 0.186821 34 H 0.157230 35 H 0.151953 36 H 0.214586 37 H 0.225480 38 H 0.161620 39 H 0.177563 40 H 0.177650 41 H 0.175246 42 H 0.197194 43 H 0.193711 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.419001 2 F -0.302386 3 F -0.313505 4 O -0.210826 6 N -0.512568 7 N -0.283962 8 N -0.298164 9 N -0.497826 10 N -0.522703 11 C 0.354026 12 C 0.469218 13 C 0.317945 14 C 0.149735 15 C -0.006546 16 C -0.079296 17 C 0.352306 18 C -0.079963 19 C -0.173195 20 C 0.300793 21 C 0.139549 22 C 0.048169 23 C -0.130639 24 C 0.290850 25 C 0.054534 26 C 0.009572 27 C 0.063256 28 C 0.047821 29 C 0.069569 30 C 0.040827 31 C 0.284403 Electronic spatial extent (au): = 101903.8760 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2713 Y= -9.0435 Z= 6.1500 Tot= 10.9399 Quadrupole moment (field-independent basis, Debye-Ang): XX= -183.0937 YY= -310.6979 ZZ= -180.5584 XY= -8.4773 XZ= 37.3515 YZ= -35.3391 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 41.6896 YY= -85.9146 ZZ= 44.2250 XY= -8.4773 XZ= 37.3515 YZ= -35.3391 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1154.0892 YYY= -5588.7142 ZZZ= -5098.1374 XYY= -527.5282 XXY= -1395.9704 XXZ= -1155.0953 XZZ= 56.0783 YZZ= -2268.2054 YYZ= -2006.8420 XYZ= 193.6236 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7844.5186 YYYY= -80240.2911 ZZZZ= -108933.8547 XXXY= -8337.1100 XXXZ= -5439.6359 YYYX= -10192.3851 YYYZ= -37464.8633 ZZZX= -1067.9343 ZZZY= -50841.2747 XXYY= -12360.5211 XXZZ= -12450.8633 YYZZ= -35061.1206 XXYZ= -9022.5768 YYXZ= -929.8509 ZZXY= -12.0604 N-N= 2.801423209783D+03 E-N=-9.707728973117D+03 KE= 1.741012192849D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\FOpt\RAPF\6-31G(d,p)\C21H13F2N5O1S1 \JACOL\26-Feb-2023\0\\# apf/6-31g(d,p) nosymm opt=vtight freq int=ultr afine scrf(cpcm, solvent=chlorobenzene)\\gaussian input\\0,1\S,2.18911 62566,5.3487757153,7.7227992537\F,-0.3454253116,7.42338696,1.452396785 2\F,2.9482747973,10.1656920233,4.8099750468\O,2.7185281286,5.927427920 2,5.0379175692\H,1.770794253,5.7414703188,4.9921547571\N,5.1815782362, 6.0796203134,1.6315675471\N,4.9190733885,8.1441242052,2.5215641607\N,4 .7502896656,7.1925971161,3.4675292231\N,1.87881102,7.7206830314,8.7490 034908\N,-0.095691753,9.1584583016,15.9509061286\C,5.175237293,7.42596 84282,1.4431323067\C,4.9061781499,5.9719561245,2.9182201733\C,4.411835 8769,7.5457847546,4.8233996703\C,2.9107774702,7.3199983509,5.133459904 5\C,2.0108525799,8.1036558141,4.1177138144\C,1.1946313174,7.4023768348 ,3.224251577\C,0.434512882,8.1127038722,2.3060915294\C,0.4090163777,9. 509913895,2.2948158257\C,1.2485645599,10.1867121825,3.1565119696\C,2.0 454854555,9.4962952203,4.0269923787\C,2.5586622142,7.8401202116,6.4707 22623\C,2.2006130119,7.1177953913,7.5952270597\C,1.7554742733,5.497124 3674,9.3482556383\C,1.6364217585,6.84059761,9.7307436166\C,1.267195053 6,7.3154511292,11.0738302797\C,1.0781289244,6.4274634505,12.1418708046 \C,0.7274690299,6.8971463073,13.3978948639\C,0.5609992123,8.2735745352 ,13.6040796393\C,0.7499744526,9.1708634009,12.5432059104\C,1.100024952 6,8.6906591132,11.2918097732\C,0.1989019336,8.7618976917,14.8984010612 \H,5.3708579352,7.8918705002,0.4867214217\H,4.8113181309,5.0589878654, 3.4878234687\H,1.1768152581,6.3198379892,3.1830931422\H,-0.3115505083, 10.012488385,1.6504447374\H,2.5708628811,8.9174940094,6.5991512705\H,1 .5988084592,4.6145774242,9.9534625801\H,1.2076873219,5.3592914696,12.0 05252903\H,0.5834105586,6.2051015794,14.2202824517\H,0.6211194946,10.2 354981649,12.7053363361\H,1.2475928503,9.3766913726,10.4654037233\H,4. 6679453169,8.5937946196,4.9638583373\H,4.9938268409,6.9300710301,5.513 7232463\\Version=ES64L-G16RevA.03\HF=-1753.5414666\RMSD=5.827e-09\RMSF =6.044e-07\Dipole=0.1067385,-3.5579786,2.4195916\Quadrupole=30.9952184 ,-63.8753965,32.880178,-6.3026478,27.7698959,-26.2737916\PG=C01 [X(C21 H13F2N5O1S1)]\\@ GOORD'S AXIOM: A MEETING IS AN EVENT AT WHICH THE MINUTES ARE KEPT AND THE HOURS ARE LOST. Job cpu time: 0 days 11 hours 51 minutes 56.8 seconds. Elapsed time: 0 days 2 hours 58 minutes 12.3 seconds. File lengths (MBytes): RWF= 271 Int= 0 D2E= 0 Chk= 26 Scr= 1 Normal termination of Gaussian 16 at Sun Feb 26 07:00:00 2023. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAPF/6-31G(d,p) Freq -------------------------------------------------------------------- 1/7=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,15=1,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,25=1,30=1,70=2,71=2,74=-43,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/7=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "/tmp/Gau-76523.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,2.1891162566,5.3487757153,7.7227992537 F,0,-0.3454253116,7.42338696,1.4523967852 F,0,2.9482747973,10.1656920233,4.8099750468 O,0,2.7185281286,5.9274279202,5.0379175692 H,0,1.770794253,5.7414703188,4.9921547571 N,0,5.1815782362,6.0796203134,1.6315675471 N,0,4.9190733885,8.1441242052,2.5215641607 N,0,4.7502896656,7.1925971161,3.4675292231 N,0,1.87881102,7.7206830314,8.7490034908 N,0,-0.095691753,9.1584583016,15.9509061286 C,0,5.175237293,7.4259684282,1.4431323067 C,0,4.9061781499,5.9719561245,2.9182201733 C,0,4.4118358769,7.5457847546,4.8233996703 C,0,2.9107774702,7.3199983509,5.1334599045 C,0,2.0108525799,8.1036558141,4.1177138144 C,0,1.1946313174,7.4023768348,3.224251577 C,0,0.434512882,8.1127038722,2.3060915294 C,0,0.4090163777,9.509913895,2.2948158257 C,0,1.2485645599,10.1867121825,3.1565119696 C,0,2.0454854555,9.4962952203,4.0269923787 C,0,2.5586622142,7.8401202116,6.470722623 C,0,2.2006130119,7.1177953913,7.5952270597 C,0,1.7554742733,5.4971243674,9.3482556383 C,0,1.6364217585,6.84059761,9.7307436166 C,0,1.2671950536,7.3154511292,11.0738302797 C,0,1.0781289244,6.4274634505,12.1418708046 C,0,0.7274690299,6.8971463073,13.3978948639 C,0,0.5609992123,8.2735745352,13.6040796393 C,0,0.7499744526,9.1708634009,12.5432059104 C,0,1.1000249526,8.6906591132,11.2918097732 C,0,0.1989019336,8.7618976917,14.8984010612 H,0,5.3708579352,7.8918705002,0.4867214217 H,0,4.8113181309,5.0589878654,3.4878234687 H,0,1.1768152581,6.3198379892,3.1830931422 H,0,-0.3115505083,10.012488385,1.6504447374 H,0,2.5708628811,8.9174940094,6.5991512705 H,0,1.5988084592,4.6145774242,9.9534625801 H,0,1.2076873219,5.3592914696,12.005252903 H,0,0.5834105586,6.2051015794,14.2202824517 H,0,0.6211194946,10.2354981649,12.7053363361 H,0,1.2475928503,9.3766913726,10.4654037233 H,0,4.6679453169,8.5937946196,4.9638583373 H,0,4.9938268409,6.9300710301,5.5137232463 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7737 calculate D2E/DX2 analytically ! ! R2 R(1,23) 1.6888 calculate D2E/DX2 analytically ! ! R3 R(2,17) 1.3462 calculate D2E/DX2 analytically ! ! R4 R(3,20) 1.3697 calculate D2E/DX2 analytically ! ! R5 R(4,5) 0.9669 calculate D2E/DX2 analytically ! ! R6 R(4,14) 1.409 calculate D2E/DX2 analytically ! ! R7 R(6,11) 1.3595 calculate D2E/DX2 analytically ! ! R8 R(6,12) 1.3202 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.3523 calculate D2E/DX2 analytically ! ! R10 R(7,11) 1.3208 calculate D2E/DX2 analytically ! ! R11 R(8,12) 1.3476 calculate D2E/DX2 analytically ! ! R12 R(8,13) 1.4414 calculate D2E/DX2 analytically ! ! R13 R(9,22) 1.341 calculate D2E/DX2 analytically ! ! R14 R(9,24) 1.3406 calculate D2E/DX2 analytically ! ! R15 R(10,31) 1.1627 calculate D2E/DX2 analytically ! ! R16 R(11,32) 1.0817 calculate D2E/DX2 analytically ! ! R17 R(12,33) 1.0803 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.5493 calculate D2E/DX2 analytically ! ! R19 R(13,42) 1.088 calculate D2E/DX2 analytically ! ! R20 R(13,43) 1.0929 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.5671 calculate D2E/DX2 analytically ! ! R22 R(14,21) 1.4774 calculate D2E/DX2 analytically ! ! R23 R(15,16) 1.3987 calculate D2E/DX2 analytically ! ! R24 R(15,20) 1.396 calculate D2E/DX2 analytically ! ! R25 R(16,17) 1.3876 calculate D2E/DX2 analytically ! ! R26 R(16,34) 1.0835 calculate D2E/DX2 analytically ! ! R27 R(17,18) 1.3975 calculate D2E/DX2 analytically ! ! R28 R(18,19) 1.3804 calculate D2E/DX2 analytically ! ! R29 R(18,35) 1.0895 calculate D2E/DX2 analytically ! ! R30 R(19,20) 1.3673 calculate D2E/DX2 analytically ! ! R31 R(21,22) 1.3836 calculate D2E/DX2 analytically ! ! R32 R(21,36) 1.0851 calculate D2E/DX2 analytically ! ! R33 R(23,24) 1.4019 calculate D2E/DX2 analytically ! ! R34 R(23,37) 1.0815 calculate D2E/DX2 analytically ! ! R35 R(24,25) 1.4716 calculate D2E/DX2 analytically ! ! R36 R(25,26) 1.4018 calculate D2E/DX2 analytically ! ! R37 R(25,30) 1.4024 calculate D2E/DX2 analytically ! ! R38 R(26,27) 1.3861 calculate D2E/DX2 analytically ! ! R39 R(26,38) 1.0846 calculate D2E/DX2 analytically ! ! R40 R(27,28) 1.4017 calculate D2E/DX2 analytically ! ! R41 R(27,39) 1.0844 calculate D2E/DX2 analytically ! ! R42 R(28,29) 1.4022 calculate D2E/DX2 analytically ! ! R43 R(28,31) 1.43 calculate D2E/DX2 analytically ! ! R44 R(29,30) 1.3853 calculate D2E/DX2 analytically ! ! R45 R(29,40) 1.0846 calculate D2E/DX2 analytically ! ! R46 R(30,41) 1.0841 calculate D2E/DX2 analytically ! ! A1 A(22,1,23) 89.042 calculate D2E/DX2 analytically ! ! A2 A(5,4,14) 109.0885 calculate D2E/DX2 analytically ! ! A3 A(11,6,12) 102.4083 calculate D2E/DX2 analytically ! ! A4 A(8,7,11) 102.2857 calculate D2E/DX2 analytically ! ! A5 A(7,8,12) 109.7409 calculate D2E/DX2 analytically ! ! A6 A(7,8,13) 120.9908 calculate D2E/DX2 analytically ! ! A7 A(12,8,13) 129.2377 calculate D2E/DX2 analytically ! ! A8 A(22,9,24) 112.2304 calculate D2E/DX2 analytically ! ! A9 A(6,11,7) 115.228 calculate D2E/DX2 analytically ! ! A10 A(6,11,32) 123.2481 calculate D2E/DX2 analytically ! ! A11 A(7,11,32) 121.5226 calculate D2E/DX2 analytically ! ! A12 A(6,12,8) 110.3362 calculate D2E/DX2 analytically ! ! A13 A(6,12,33) 126.9508 calculate D2E/DX2 analytically ! ! A14 A(8,12,33) 122.713 calculate D2E/DX2 analytically ! ! A15 A(8,13,14) 112.3362 calculate D2E/DX2 analytically ! ! A16 A(8,13,42) 107.5897 calculate D2E/DX2 analytically ! ! A17 A(8,13,43) 109.3346 calculate D2E/DX2 analytically ! ! A18 A(14,13,42) 110.0368 calculate D2E/DX2 analytically ! ! A19 A(14,13,43) 107.9048 calculate D2E/DX2 analytically ! ! A20 A(42,13,43) 109.6209 calculate D2E/DX2 analytically ! ! A21 A(4,14,13) 105.2278 calculate D2E/DX2 analytically ! ! A22 A(4,14,15) 111.8348 calculate D2E/DX2 analytically ! ! A23 A(4,14,21) 112.1351 calculate D2E/DX2 analytically ! ! A24 A(13,14,15) 110.7195 calculate D2E/DX2 analytically ! ! A25 A(13,14,21) 111.1463 calculate D2E/DX2 analytically ! ! A26 A(15,14,21) 105.8888 calculate D2E/DX2 analytically ! ! A27 A(14,15,16) 119.8972 calculate D2E/DX2 analytically ! ! A28 A(14,15,20) 121.7855 calculate D2E/DX2 analytically ! ! A29 A(16,15,20) 118.2383 calculate D2E/DX2 analytically ! ! A30 A(15,16,17) 119.0584 calculate D2E/DX2 analytically ! ! A31 A(15,16,34) 122.3318 calculate D2E/DX2 analytically ! ! A32 A(17,16,34) 118.5116 calculate D2E/DX2 analytically ! ! A33 A(2,17,16) 118.3508 calculate D2E/DX2 analytically ! ! A34 A(2,17,18) 119.7527 calculate D2E/DX2 analytically ! ! A35 A(16,17,18) 121.8132 calculate D2E/DX2 analytically ! ! A36 A(17,18,19) 118.2989 calculate D2E/DX2 analytically ! ! A37 A(17,18,35) 118.5572 calculate D2E/DX2 analytically ! ! A38 A(19,18,35) 123.0442 calculate D2E/DX2 analytically ! ! A39 A(18,19,20) 120.2873 calculate D2E/DX2 analytically ! ! A40 A(3,20,15) 117.8218 calculate D2E/DX2 analytically ! ! A41 A(3,20,19) 120.0863 calculate D2E/DX2 analytically ! ! A42 A(15,20,19) 122.0488 calculate D2E/DX2 analytically ! ! A43 A(14,21,22) 127.8431 calculate D2E/DX2 analytically ! ! A44 A(14,21,36) 117.0006 calculate D2E/DX2 analytically ! ! A45 A(22,21,36) 115.1545 calculate D2E/DX2 analytically ! ! A46 A(1,22,9) 112.642 calculate D2E/DX2 analytically ! ! A47 A(1,22,21) 125.508 calculate D2E/DX2 analytically ! ! A48 A(9,22,21) 121.7794 calculate D2E/DX2 analytically ! ! A49 A(1,23,24) 111.6278 calculate D2E/DX2 analytically ! ! A50 A(1,23,37) 120.2715 calculate D2E/DX2 analytically ! ! A51 A(24,23,37) 128.0989 calculate D2E/DX2 analytically ! ! A52 A(9,24,23) 114.4547 calculate D2E/DX2 analytically ! ! A53 A(9,24,25) 120.1254 calculate D2E/DX2 analytically ! ! A54 A(23,24,25) 125.4171 calculate D2E/DX2 analytically ! ! A55 A(24,25,26) 121.655 calculate D2E/DX2 analytically ! ! A56 A(24,25,30) 119.2215 calculate D2E/DX2 analytically ! ! A57 A(26,25,30) 119.1235 calculate D2E/DX2 analytically ! ! A58 A(25,26,27) 120.6572 calculate D2E/DX2 analytically ! ! A59 A(25,26,38) 120.7822 calculate D2E/DX2 analytically ! ! A60 A(27,26,38) 118.5599 calculate D2E/DX2 analytically ! ! A61 A(26,27,28) 119.7418 calculate D2E/DX2 analytically ! ! A62 A(26,27,39) 120.3027 calculate D2E/DX2 analytically ! ! A63 A(28,27,39) 119.9554 calculate D2E/DX2 analytically ! ! A64 A(27,28,29) 120.0704 calculate D2E/DX2 analytically ! ! A65 A(27,28,31) 119.9038 calculate D2E/DX2 analytically ! ! A66 A(29,28,31) 120.0258 calculate D2E/DX2 analytically ! ! A67 A(28,29,30) 119.713 calculate D2E/DX2 analytically ! ! A68 A(28,29,40) 119.9349 calculate D2E/DX2 analytically ! ! A69 A(30,29,40) 120.3521 calculate D2E/DX2 analytically ! ! A70 A(25,30,29) 120.6939 calculate D2E/DX2 analytically ! ! A71 A(25,30,41) 119.0662 calculate D2E/DX2 analytically ! ! A72 A(29,30,41) 120.2398 calculate D2E/DX2 analytically ! ! A73 L(10,31,28,39,-1) 179.9755 calculate D2E/DX2 analytically ! ! A74 L(10,31,28,39,-2) 179.9887 calculate D2E/DX2 analytically ! ! D1 D(23,1,22,9) -0.3444 calculate D2E/DX2 analytically ! ! D2 D(23,1,22,21) 176.6309 calculate D2E/DX2 analytically ! ! D3 D(22,1,23,24) 0.0191 calculate D2E/DX2 analytically ! ! D4 D(22,1,23,37) 179.5805 calculate D2E/DX2 analytically ! ! D5 D(5,4,14,13) -165.3864 calculate D2E/DX2 analytically ! ! D6 D(5,4,14,15) -45.1163 calculate D2E/DX2 analytically ! ! D7 D(5,4,14,21) 73.6592 calculate D2E/DX2 analytically ! ! D8 D(12,6,11,7) 0.1417 calculate D2E/DX2 analytically ! ! D9 D(12,6,11,32) 179.7252 calculate D2E/DX2 analytically ! ! D10 D(11,6,12,8) -0.2709 calculate D2E/DX2 analytically ! ! D11 D(11,6,12,33) 179.7865 calculate D2E/DX2 analytically ! ! D12 D(11,7,8,12) -0.2126 calculate D2E/DX2 analytically ! ! D13 D(11,7,8,13) -178.3764 calculate D2E/DX2 analytically ! ! D14 D(8,7,11,6) 0.0427 calculate D2E/DX2 analytically ! ! D15 D(8,7,11,32) -179.5487 calculate D2E/DX2 analytically ! ! D16 D(7,8,12,6) 0.3213 calculate D2E/DX2 analytically ! ! D17 D(7,8,12,33) -179.7333 calculate D2E/DX2 analytically ! ! D18 D(13,8,12,6) 178.2889 calculate D2E/DX2 analytically ! ! D19 D(13,8,12,33) -1.7656 calculate D2E/DX2 analytically ! ! D20 D(7,8,13,14) 102.216 calculate D2E/DX2 analytically ! ! D21 D(7,8,13,42) -19.0384 calculate D2E/DX2 analytically ! ! D22 D(7,8,13,43) -138.0217 calculate D2E/DX2 analytically ! ! D23 D(12,8,13,14) -75.5524 calculate D2E/DX2 analytically ! ! D24 D(12,8,13,42) 163.1932 calculate D2E/DX2 analytically ! ! D25 D(12,8,13,43) 44.2098 calculate D2E/DX2 analytically ! ! D26 D(24,9,22,1) 0.5859 calculate D2E/DX2 analytically ! ! D27 D(24,9,22,21) -176.5177 calculate D2E/DX2 analytically ! ! D28 D(22,9,24,23) -0.5824 calculate D2E/DX2 analytically ! ! D29 D(22,9,24,25) 179.9889 calculate D2E/DX2 analytically ! ! D30 D(8,13,14,4) 65.2441 calculate D2E/DX2 analytically ! ! D31 D(8,13,14,15) -55.7593 calculate D2E/DX2 analytically ! ! D32 D(8,13,14,21) -173.1557 calculate D2E/DX2 analytically ! ! D33 D(42,13,14,4) -174.9143 calculate D2E/DX2 analytically ! ! D34 D(42,13,14,15) 64.0823 calculate D2E/DX2 analytically ! ! D35 D(42,13,14,21) -53.314 calculate D2E/DX2 analytically ! ! D36 D(43,13,14,4) -55.3467 calculate D2E/DX2 analytically ! ! D37 D(43,13,14,15) -176.3501 calculate D2E/DX2 analytically ! ! D38 D(43,13,14,21) 66.2535 calculate D2E/DX2 analytically ! ! D39 D(4,14,15,16) -2.6589 calculate D2E/DX2 analytically ! ! D40 D(4,14,15,20) -179.3702 calculate D2E/DX2 analytically ! ! D41 D(13,14,15,16) 114.347 calculate D2E/DX2 analytically ! ! D42 D(13,14,15,20) -62.3643 calculate D2E/DX2 analytically ! ! D43 D(21,14,15,16) -125.0766 calculate D2E/DX2 analytically ! ! D44 D(21,14,15,20) 58.212 calculate D2E/DX2 analytically ! ! D45 D(4,14,21,22) 6.1265 calculate D2E/DX2 analytically ! ! D46 D(4,14,21,36) -173.3684 calculate D2E/DX2 analytically ! ! D47 D(13,14,21,22) -111.3489 calculate D2E/DX2 analytically ! ! D48 D(13,14,21,36) 69.1562 calculate D2E/DX2 analytically ! ! D49 D(15,14,21,22) 128.3525 calculate D2E/DX2 analytically ! ! D50 D(15,14,21,36) -51.1424 calculate D2E/DX2 analytically ! ! D51 D(14,15,16,17) -178.1276 calculate D2E/DX2 analytically ! ! D52 D(14,15,16,34) -1.7863 calculate D2E/DX2 analytically ! ! D53 D(20,15,16,17) -1.3006 calculate D2E/DX2 analytically ! ! D54 D(20,15,16,34) 175.0407 calculate D2E/DX2 analytically ! ! D55 D(14,15,20,3) 3.3627 calculate D2E/DX2 analytically ! ! D56 D(14,15,20,19) -179.0236 calculate D2E/DX2 analytically ! ! D57 D(16,15,20,3) -173.4012 calculate D2E/DX2 analytically ! ! D58 D(16,15,20,19) 4.2125 calculate D2E/DX2 analytically ! ! D59 D(15,16,17,2) 179.9631 calculate D2E/DX2 analytically ! ! D60 D(15,16,17,18) -3.365 calculate D2E/DX2 analytically ! ! D61 D(34,16,17,2) 3.4812 calculate D2E/DX2 analytically ! ! D62 D(34,16,17,18) -179.847 calculate D2E/DX2 analytically ! ! D63 D(2,17,18,19) -178.1945 calculate D2E/DX2 analytically ! ! D64 D(2,17,18,35) 5.3248 calculate D2E/DX2 analytically ! ! D65 D(16,17,18,19) 5.1792 calculate D2E/DX2 analytically ! ! D66 D(16,17,18,35) -171.3015 calculate D2E/DX2 analytically ! ! D67 D(17,18,19,20) -2.2634 calculate D2E/DX2 analytically ! ! D68 D(35,18,19,20) 174.0488 calculate D2E/DX2 analytically ! ! D69 D(18,19,20,3) 175.1507 calculate D2E/DX2 analytically ! ! D70 D(18,19,20,15) -2.4103 calculate D2E/DX2 analytically ! ! D71 D(14,21,22,1) 4.551 calculate D2E/DX2 analytically ! ! D72 D(14,21,22,9) -178.7331 calculate D2E/DX2 analytically ! ! D73 D(36,21,22,1) -175.9461 calculate D2E/DX2 analytically ! ! D74 D(36,21,22,9) 0.7697 calculate D2E/DX2 analytically ! ! D75 D(1,23,24,9) 0.3138 calculate D2E/DX2 analytically ! ! D76 D(1,23,24,25) 179.7075 calculate D2E/DX2 analytically ! ! D77 D(37,23,24,9) -179.2049 calculate D2E/DX2 analytically ! ! D78 D(37,23,24,25) 0.1888 calculate D2E/DX2 analytically ! ! D79 D(9,24,25,26) -176.4641 calculate D2E/DX2 analytically ! ! D80 D(9,24,25,30) 3.5364 calculate D2E/DX2 analytically ! ! D81 D(23,24,25,26) 4.174 calculate D2E/DX2 analytically ! ! D82 D(23,24,25,30) -175.8255 calculate D2E/DX2 analytically ! ! D83 D(24,25,26,27) -179.8487 calculate D2E/DX2 analytically ! ! D84 D(24,25,26,38) 0.4614 calculate D2E/DX2 analytically ! ! D85 D(30,25,26,27) 0.1508 calculate D2E/DX2 analytically ! ! D86 D(30,25,26,38) -179.539 calculate D2E/DX2 analytically ! ! D87 D(24,25,30,29) 179.8645 calculate D2E/DX2 analytically ! ! D88 D(24,25,30,41) -0.07 calculate D2E/DX2 analytically ! ! D89 D(26,25,30,29) -0.1351 calculate D2E/DX2 analytically ! ! D90 D(26,25,30,41) 179.9304 calculate D2E/DX2 analytically ! ! D91 D(25,26,27,28) -0.0555 calculate D2E/DX2 analytically ! ! D92 D(25,26,27,39) -179.9515 calculate D2E/DX2 analytically ! ! D93 D(38,26,27,28) 179.6412 calculate D2E/DX2 analytically ! ! D94 D(38,26,27,39) -0.2549 calculate D2E/DX2 analytically ! ! D95 D(26,27,28,29) -0.0575 calculate D2E/DX2 analytically ! ! D96 D(26,27,28,31) 179.9829 calculate D2E/DX2 analytically ! ! D97 D(39,27,28,29) 179.839 calculate D2E/DX2 analytically ! ! D98 D(39,27,28,31) -0.1207 calculate D2E/DX2 analytically ! ! D99 D(27,28,29,30) 0.073 calculate D2E/DX2 analytically ! ! D100 D(27,28,29,40) -179.9667 calculate D2E/DX2 analytically ! ! D101 D(31,28,29,30) -179.9673 calculate D2E/DX2 analytically ! ! D102 D(31,28,29,40) -0.007 calculate D2E/DX2 analytically ! ! D103 D(28,29,30,25) 0.0242 calculate D2E/DX2 analytically ! ! D104 D(28,29,30,41) 179.9579 calculate D2E/DX2 analytically ! ! D105 D(40,29,30,25) -179.936 calculate D2E/DX2 analytically ! ! D106 D(40,29,30,41) -0.0022 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189116 5.348776 7.722799 2 9 0 -0.345425 7.423387 1.452397 3 9 0 2.948275 10.165692 4.809975 4 8 0 2.718528 5.927428 5.037918 5 1 0 1.770794 5.741470 4.992155 6 7 0 5.181578 6.079620 1.631568 7 7 0 4.919073 8.144124 2.521564 8 7 0 4.750290 7.192597 3.467529 9 7 0 1.878811 7.720683 8.749003 10 7 0 -0.095692 9.158458 15.950906 11 6 0 5.175237 7.425968 1.443132 12 6 0 4.906178 5.971956 2.918220 13 6 0 4.411836 7.545785 4.823400 14 6 0 2.910777 7.319998 5.133460 15 6 0 2.010853 8.103656 4.117714 16 6 0 1.194631 7.402377 3.224252 17 6 0 0.434513 8.112704 2.306092 18 6 0 0.409016 9.509914 2.294816 19 6 0 1.248565 10.186712 3.156512 20 6 0 2.045485 9.496295 4.026992 21 6 0 2.558662 7.840120 6.470723 22 6 0 2.200613 7.117795 7.595227 23 6 0 1.755474 5.497124 9.348256 24 6 0 1.636422 6.840598 9.730744 25 6 0 1.267195 7.315451 11.073830 26 6 0 1.078129 6.427463 12.141871 27 6 0 0.727469 6.897146 13.397895 28 6 0 0.560999 8.273575 13.604080 29 6 0 0.749974 9.170863 12.543206 30 6 0 1.100025 8.690659 11.291810 31 6 0 0.198902 8.761898 14.898401 32 1 0 5.370858 7.891871 0.486721 33 1 0 4.811318 5.058988 3.487823 34 1 0 1.176815 6.319838 3.183093 35 1 0 -0.311551 10.012488 1.650445 36 1 0 2.570863 8.917494 6.599151 37 1 0 1.598808 4.614577 9.953463 38 1 0 1.207687 5.359291 12.005253 39 1 0 0.583411 6.205102 14.220282 40 1 0 0.621119 10.235498 12.705336 41 1 0 1.247593 9.376691 10.465404 42 1 0 4.667945 8.593795 4.963858 43 1 0 4.993827 6.930071 5.513723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.074310 0.000000 3 F 5.680101 5.444449 0.000000 4 O 2.797089 4.947895 4.250603 0.000000 5 H 2.790273 4.453888 4.581854 0.966889 0.000000 6 N 6.825838 5.690833 5.637899 4.206305 4.800139 7 N 6.505343 5.420104 3.634227 4.011007 4.667786 8 N 5.297793 5.484554 3.726756 2.862661 3.647964 9 N 2.602946 7.633877 4.757916 4.206310 4.247689 10 N 9.350710 14.604096 11.593127 11.724023 11.629867 11 C 7.257125 5.520671 4.878635 4.604729 5.198397 12 C 5.554706 5.642218 4.999954 3.046459 3.766293 13 C 4.263080 5.831824 3.001017 2.352103 3.202988 14 C 3.333345 4.915666 2.864266 1.409021 1.952250 15 C 4.540681 3.621978 2.368539 2.466485 2.530256 16 C 5.044126 2.347698 3.636715 2.790541 2.493202 17 C 6.329191 1.346201 4.099170 4.177922 3.824047 18 C 7.067307 2.373278 3.633718 5.068793 4.830243 19 C 6.718724 3.616736 2.371370 4.882825 4.837611 20 C 5.557116 4.079454 1.369738 3.769850 3.886606 21 C 2.812660 5.813001 2.884123 2.395178 2.685373 22 C 1.773651 6.656580 4.195986 2.867934 2.975735 23 C 1.688834 8.394573 6.619236 4.437527 4.362975 24 C 2.561805 8.532197 6.082037 4.901780 4.866247 25 C 3.993390 9.756238 7.084193 6.361228 6.302206 26 C 4.682526 10.829738 8.439697 7.308016 7.215872 27 C 6.061400 12.005122 9.453451 8.648346 8.548718 28 C 6.767176 12.215065 9.306743 9.139938 9.057616 29 C 6.317896 11.280941 8.100930 8.409782 8.355907 30 C 5.009206 10.025435 6.899705 7.026106 6.988083 31 C 8.191436 13.523422 10.550167 10.564652 10.475092 32 H 8.303712 5.816176 5.452494 5.622035 6.154966 33 H 4.989483 6.027051 5.594412 2.745314 3.460286 34 H 4.751489 2.555454 4.536012 2.443612 1.989981 35 H 8.054628 2.596886 4.542308 6.110979 5.809026 36 H 3.760860 6.101326 2.213953 3.376352 3.648243 37 H 2.421440 9.161745 7.687093 5.209600 5.090584 38 H 4.393486 10.864411 8.826276 7.151866 7.046041 39 H 6.747509 12.859466 10.480112 9.431418 9.315749 40 H 7.152926 11.639194 8.231479 9.041455 9.000623 41 H 4.963109 9.358814 5.958080 6.596869 6.591284 42 H 4.928133 6.231701 2.334911 3.303820 4.065715 43 H 3.904730 6.726466 3.892144 2.531535 3.474586 6 7 8 9 10 6 N 0.000000 7 N 2.263444 0.000000 8 N 2.189859 1.352310 0.000000 9 N 8.016187 6.942874 6.034752 0.000000 10 N 15.568310 14.370942 13.534506 7.604818 0.000000 11 C 1.359486 1.320751 2.081640 8.020538 15.532537 12 C 1.320194 2.208125 1.347593 6.798605 14.318638 13 C 3.595822 2.431820 1.441415 4.675165 12.113625 14 C 4.354116 3.396238 2.485027 3.781224 11.376991 15 C 4.509007 3.317692 2.959271 4.648973 12.065429 16 C 4.492446 3.862050 3.570140 5.576047 12.911874 17 C 5.207979 4.489844 4.563054 6.614438 13.695097 18 C 5.914741 4.717776 5.058841 6.856981 13.669932 19 C 5.887466 4.248289 4.617741 6.144467 12.905846 20 C 5.219847 3.514568 3.596664 5.047571 12.119344 21 C 5.778968 4.610836 3.773816 2.380552 9.932648 22 C 6.747533 5.846831 4.852251 1.340981 8.902511 23 C 8.463142 7.976132 6.813699 2.306193 7.773492 24 C 8.873775 8.027905 7.003423 1.340566 6.860256 25 C 10.295921 9.336175 8.366771 2.437849 5.388878 26 C 11.288302 10.500004 9.450629 3.718206 4.831660 27 C 12.607692 11.722588 10.718327 4.859629 3.508417 28 C 13.019379 11.909312 11.021267 5.061036 2.592654 29 C 12.176155 10.902701 10.113554 4.215835 3.511086 30 C 10.807261 9.581286 8.762876 2.830764 4.832779 31 C 14.423264 13.260760 12.403333 6.459204 1.162675 32 H 2.151918 2.099601 3.123988 8.971566 16.450788 33 H 2.150458 3.234708 2.134578 6.585153 14.007599 34 H 4.301519 4.215464 3.689489 5.782259 13.141312 35 H 6.755906 5.622194 6.072545 7.774290 14.327566 36 H 6.288581 4.768533 4.187150 2.556004 9.727482 37 H 9.178046 8.872146 7.658025 3.343204 7.712815 38 H 11.132117 10.557937 9.423575 4.077957 5.630333 39 H 13.402785 12.626076 11.574097 5.823224 3.489779 40 H 12.676650 11.249687 10.566285 4.853726 3.493931 41 H 10.216828 8.837623 8.124617 2.467150 5.651794 42 H 4.205836 2.496011 2.051618 4.782146 11.988591 43 H 3.978649 3.229943 2.077292 4.560201 11.823861 11 12 13 14 15 11 C 0.000000 12 C 2.088643 0.000000 13 C 3.467470 2.520123 0.000000 14 C 4.330996 3.272022 1.549288 0.000000 15 C 4.198330 3.790229 2.563968 1.567075 0.000000 16 C 4.360982 3.989403 3.595587 2.568467 1.398672 17 C 4.867317 4.995327 4.741027 3.841130 2.401438 18 C 5.271153 5.755888 5.125827 4.371778 2.804710 19 C 5.096679 5.585614 4.445143 3.858669 2.417461 20 C 4.556087 4.672676 3.168339 2.590226 1.396021 21 C 5.682838 4.649854 2.496910 1.477425 2.430267 22 C 6.840441 5.523353 3.571513 2.570120 3.619534 23 C 8.826449 7.176194 5.632725 4.735198 5.849598 24 C 9.030525 7.606334 5.681746 4.794666 5.765554 25 C 10.394006 9.031121 7.000693 6.163553 7.040018 26 C 11.499840 9.996858 8.119376 7.298838 8.250254 27 C 12.766309 11.319946 9.355066 8.558418 9.445872 28 C 13.034503 11.762892 9.615558 8.842068 9.598025 29 C 12.076392 10.961176 8.697443 7.937198 8.585899 30 C 10.733278 9.591410 7.356572 6.563750 7.255469 31 C 14.408084 13.170686 10.987875 10.236573 10.951697 32 H 1.081690 3.132760 4.454916 5.288782 4.951625 33 H 3.148936 1.080258 2.850879 3.381175 4.184420 34 H 4.498707 3.754907 3.828696 2.794794 2.179711 35 H 6.069424 6.719959 6.201826 5.455666 3.889038 36 H 5.965899 5.261097 2.902423 2.194490 2.670857 37 H 9.649896 7.891502 6.543901 5.680932 6.811711 38 H 11.470440 9.829972 8.162496 7.346184 8.389868 39 H 13.631983 12.102780 10.235022 9.446162 10.378053 40 H 12.468788 11.503354 9.150356 8.430657 8.956750 41 H 10.031605 9.051931 6.722861 5.951957 6.518923 42 H 3.743885 3.333981 1.087955 2.176915 2.831314 43 H 4.104697 2.768086 1.092869 2.153076 3.496324 16 17 18 19 20 16 C 0.000000 17 C 1.387574 0.000000 18 C 2.433671 1.397488 0.000000 19 C 2.785681 2.384828 1.380369 0.000000 20 C 2.398508 2.733324 2.382992 1.367295 0.000000 21 C 3.548489 4.682997 4.984715 4.266948 2.996345 22 C 4.494264 5.664266 6.084933 5.479675 4.291110 23 C 6.438009 7.627468 8.225961 7.783758 6.662831 24 C 6.545626 7.628125 7.995298 7.386978 6.304985 25 C 7.850395 8.843202 9.089732 8.421901 7.417529 26 C 8.971508 9.999842 10.339908 9.741544 8.729534 27 C 10.196888 11.162056 11.410799 10.769341 9.813590 28 C 10.435579 11.299841 11.377657 10.643520 9.768283 29 C 9.495692 10.296491 10.259664 9.454658 8.620333 30 C 8.170319 9.028847 9.060605 8.273047 7.370245 31 C 11.795149 12.611234 12.627511 11.874504 11.051549 32 H 5.017424 5.265584 5.523327 5.421013 5.115252 33 H 4.317565 5.466086 6.372933 6.252722 5.256447 34 H 1.083467 2.129440 3.399285 3.867631 3.399505 35 H 3.399726 2.143750 1.089501 2.175443 3.386747 36 H 3.947093 4.862308 4.853024 3.900148 2.688314 37 H 7.295030 8.489685 9.167049 8.796016 7.691147 38 H 9.015562 10.112013 10.590474 10.079974 9.026037 39 H 11.077895 12.066858 12.376144 11.777210 10.810772 40 H 9.911935 10.615337 10.437931 9.569541 8.825468 41 H 7.505665 8.296574 8.214589 7.353641 6.488766 42 H 4.063203 5.021665 5.108966 4.182828 2.927374 43 H 4.460789 5.698672 6.167450 5.494465 4.181936 21 22 23 24 25 21 C 0.000000 22 C 1.383641 0.000000 23 C 3.796701 2.428545 0.000000 24 C 3.532324 2.226114 1.401924 0.000000 25 C 4.809549 3.607079 2.553887 1.471630 0.000000 26 C 6.029055 4.733762 3.021360 2.509164 1.401777 27 C 7.226907 5.990809 4.406408 3.778544 2.422305 28 C 7.420466 6.334861 5.219912 4.267633 2.796225 29 C 6.474356 5.549949 4.971428 3.758440 2.422630 30 C 5.108221 4.165323 3.795482 2.479390 1.402376 31 C 8.800222 7.748953 6.624634 5.697591 4.226204 32 H 6.612064 7.821796 9.865728 10.025125 11.369221 33 H 4.659060 5.284433 6.623806 7.226905 8.671790 34 H 3.876760 4.599111 6.246674 6.584387 7.953813 35 H 6.016011 7.073235 9.160644 8.896444 9.928073 36 H 1.085070 2.090016 4.463335 3.872150 4.928371 37 H 4.843028 3.491353 1.081531 2.237450 2.942773 38 H 6.213748 4.850419 2.716377 2.747994 2.167406 39 H 8.162756 6.880386 5.060791 4.654959 3.405965 40 H 6.954302 6.190968 5.916835 4.626488 3.406743 41 H 4.476319 3.774755 4.069030 2.668836 2.149251 42 H 2.699582 3.897487 6.106946 5.914984 7.108518 43 H 2.770210 3.488544 5.219569 5.391051 6.704558 26 27 28 29 30 26 C 0.000000 27 C 1.386059 0.000000 28 C 2.411142 1.401706 0.000000 29 C 2.791952 2.429154 1.402245 0.000000 30 C 2.417672 2.791251 2.410622 1.385324 0.000000 31 C 3.717672 2.451163 1.429980 2.453136 3.718144 32 H 12.506579 13.756778 13.976606 12.974868 11.645944 33 H 9.523758 10.875025 11.434046 10.742532 9.373630 34 H 8.959968 10.240965 10.620418 9.793991 8.448549 35 H 11.173792 12.197848 12.110927 10.976676 9.833397 36 H 6.257016 7.328221 7.315956 6.221866 4.922993 37 H 2.889082 4.222969 5.271842 5.309146 4.319074 38 H 1.084639 2.129568 3.386369 3.876464 3.408607 39 H 2.148019 1.084435 2.158423 3.411169 3.875673 40 H 3.876529 3.411091 2.158819 1.084591 2.148007 41 H 3.396646 3.875329 3.396993 2.146451 1.084142 42 H 8.312860 9.462502 9.571989 8.551609 7.265150 43 H 7.714768 8.964544 9.322490 8.511466 7.186630 31 32 33 34 35 31 C 0.000000 32 H 15.336316 0.000000 33 H 12.852517 4.164724 0.000000 34 H 12.007015 5.227973 3.859043 0.000000 35 H 13.316639 6.175843 7.359138 4.266135 0.000000 36 H 8.632958 6.801005 5.439492 4.512276 5.830696 37 H 6.603970 10.704588 7.233409 6.994562 10.085981 38 H 4.578830 12.506899 9.253267 8.874351 11.453488 39 H 2.672994 14.641569 11.592000 11.053725 13.164269 40 H 2.675687 13.317175 11.371744 10.310883 11.096406 41 H 4.596650 10.898629 8.945911 7.898190 8.974334 42 H 10.894758 4.586016 3.833288 4.531003 6.147095 43 H 10.696685 5.132052 2.763789 4.513734 7.250741 36 37 38 39 40 36 H 0.000000 37 H 5.541785 0.000000 38 H 6.613999 2.217525 0.000000 39 H 8.329987 4.665464 2.451830 0.000000 40 H 6.544015 6.334306 4.961005 4.305877 0.000000 41 H 4.112154 4.802412 4.302584 4.959762 2.479378 42 H 2.678940 7.081661 8.486261 10.395704 8.888333 43 H 3.316438 6.049706 7.677380 9.786804 9.042440 41 42 43 41 H 0.000000 42 H 6.525239 0.000000 43 H 6.673782 1.782281 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149781 0.0583448 0.0552109 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4232097835 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-76523.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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2539. Iteration 1 A*A^-1 deviation from orthogonality is 3.28D-15 for 947 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2539. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 1960 1843. Error on total polarization charges = 0.00859 SCF Done: E(RAPF) = -1753.54146661 A.U. after 3 cycles NFock= 3 Conv=0.42D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 519 NBasis= 519 NAE= 108 NBE= 108 NFC= 0 NFV= 0 NROrb= 519 NOA= 108 NOB= 108 NVA= 411 NVB= 411 **** Warning!!: The smallest alpha delta epsilon is 0.35593432D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 44 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 5.6968, EpsInf= 2.3229) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 5.6968, EpsInf= 2.3229) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 4.44D-14 1.00D-09 XBig12= 1.82D+03 2.16D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 4.44D-14 1.00D-09 XBig12= 3.39D+02 4.30D+00. 129 vectors produced by pass 2 Test12= 4.44D-14 1.00D-09 XBig12= 3.66D+00 2.40D-01. 129 vectors produced by pass 3 Test12= 4.44D-14 1.00D-09 XBig12= 2.01D-02 1.66D-02. 129 vectors produced by pass 4 Test12= 4.44D-14 1.00D-09 XBig12= 5.70D-05 9.44D-04. 127 vectors produced by pass 5 Test12= 4.44D-14 1.00D-09 XBig12= 9.45D-08 2.46D-05. 53 vectors produced by pass 6 Test12= 4.44D-14 1.00D-09 XBig12= 1.25D-10 7.49D-07. 3 vectors produced by pass 7 Test12= 4.44D-14 1.00D-09 XBig12= 1.46D-13 2.32D-08. 1 vectors produced by pass 8 Test12= 4.44D-14 1.00D-09 XBig12= 1.99D-16 1.01D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 829 with 132 vectors. Isotropic polarizability for W= 0.000000 579.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.04307 -24.75669 -24.75418 -19.23830 -14.46810 Alpha occ. eigenvalues -- -14.40934 -14.39838 -14.38364 -14.36675 -10.32794 Alpha occ. eigenvalues -- -10.31648 -10.30081 -10.29584 -10.29395 -10.29250 Alpha occ. eigenvalues -- -10.28005 -10.27987 -10.27674 -10.27478 -10.26818 Alpha occ. eigenvalues -- -10.26239 -10.25918 -10.25488 -10.25143 -10.25025 Alpha occ. eigenvalues -- -10.24771 -10.24240 -10.23058 -10.22278 -10.20227 Alpha occ. eigenvalues -- -8.05836 -6.00461 -6.00090 -5.99889 -1.24378 Alpha occ. eigenvalues -- -1.23511 -1.11137 -1.09674 -1.02524 -0.93884 Alpha occ. eigenvalues -- -0.93329 -0.90985 -0.89125 -0.87076 -0.85937 Alpha occ. eigenvalues -- -0.85663 -0.82781 -0.79522 -0.79375 -0.76747 Alpha occ. eigenvalues -- -0.75833 -0.73866 -0.69013 -0.67933 -0.65233 Alpha occ. eigenvalues -- -0.64981 -0.63394 -0.62647 -0.61998 -0.60988 Alpha occ. eigenvalues -- -0.59602 -0.58471 -0.56694 -0.56182 -0.54808 Alpha occ. eigenvalues -- -0.54035 -0.53117 -0.51856 -0.51141 -0.50769 Alpha occ. eigenvalues -- -0.49386 -0.48354 -0.47811 -0.47395 -0.47039 Alpha occ. eigenvalues -- -0.46807 -0.45781 -0.45577 -0.44907 -0.44624 Alpha occ. eigenvalues -- -0.43815 -0.43624 -0.43162 -0.42695 -0.42458 Alpha occ. eigenvalues -- -0.41960 -0.40070 -0.39881 -0.38629 -0.38505 Alpha occ. eigenvalues -- -0.38230 -0.37766 -0.37188 -0.35979 -0.35250 Alpha occ. eigenvalues -- -0.34468 -0.33628 -0.33485 -0.32658 -0.32076 Alpha occ. eigenvalues -- -0.30479 -0.29358 -0.29148 -0.27996 -0.27022 Alpha occ. eigenvalues -- -0.26614 -0.24418 -0.19489 Alpha virt. eigenvalues -- -0.15930 -0.07864 -0.03006 -0.01985 -0.00240 Alpha virt. eigenvalues -- 0.00355 0.00649 0.01104 0.02707 0.03175 Alpha virt. eigenvalues -- 0.05173 0.06281 0.08241 0.09709 0.10083 Alpha virt. eigenvalues -- 0.10620 0.11610 0.12586 0.13735 0.13957 Alpha virt. eigenvalues -- 0.14791 0.15208 0.15570 0.16246 0.16851 Alpha virt. eigenvalues -- 0.17207 0.17462 0.17723 0.18225 0.18861 Alpha virt. eigenvalues -- 0.19845 0.20198 0.20680 0.21775 0.22109 Alpha virt. eigenvalues -- 0.22988 0.23749 0.24703 0.25415 0.26503 Alpha virt. eigenvalues -- 0.27049 0.28385 0.29130 0.29887 0.30660 Alpha virt. eigenvalues -- 0.31987 0.32577 0.33988 0.34545 0.35140 Alpha virt. eigenvalues -- 0.36008 0.37103 0.38297 0.39804 0.40055 Alpha virt. eigenvalues -- 0.41010 0.43148 0.44281 0.45133 0.46826 Alpha virt. eigenvalues -- 0.47644 0.48236 0.49079 0.49495 0.49823 Alpha virt. eigenvalues -- 0.50402 0.51362 0.52086 0.53075 0.53525 Alpha virt. eigenvalues -- 0.53667 0.53927 0.54473 0.54730 0.55424 Alpha virt. eigenvalues -- 0.56039 0.56294 0.57298 0.57517 0.57757 Alpha virt. eigenvalues -- 0.58547 0.58954 0.59248 0.59559 0.59805 Alpha virt. eigenvalues -- 0.60374 0.61336 0.61805 0.62168 0.62381 Alpha virt. eigenvalues -- 0.63753 0.64184 0.64840 0.65438 0.65692 Alpha virt. eigenvalues -- 0.66151 0.66479 0.66724 0.67174 0.68104 Alpha virt. eigenvalues -- 0.70009 0.70307 0.70592 0.71293 0.72030 Alpha virt. eigenvalues -- 0.72277 0.72799 0.73740 0.74488 0.75556 Alpha virt. eigenvalues -- 0.75979 0.77031 0.77305 0.77564 0.78272 Alpha virt. eigenvalues -- 0.78773 0.79018 0.79519 0.80096 0.80513 Alpha virt. eigenvalues -- 0.81849 0.82274 0.82970 0.83267 0.83405 Alpha virt. eigenvalues -- 0.84073 0.84597 0.85639 0.86082 0.86462 Alpha virt. eigenvalues -- 0.86845 0.87553 0.87965 0.88396 0.88824 Alpha virt. eigenvalues -- 0.89878 0.90079 0.90424 0.91502 0.92302 Alpha virt. eigenvalues -- 0.92708 0.93878 0.94353 0.94885 0.96273 Alpha virt. eigenvalues -- 0.97111 0.97948 0.98768 0.99354 1.00595 Alpha virt. eigenvalues -- 1.01376 1.02458 1.03934 1.05325 1.06018 Alpha virt. eigenvalues -- 1.07606 1.09781 1.10964 1.11328 1.12529 Alpha virt. eigenvalues -- 1.12950 1.14979 1.16051 1.16240 1.17903 Alpha virt. eigenvalues -- 1.19209 1.19994 1.21342 1.22305 1.22450 Alpha virt. eigenvalues -- 1.23733 1.23783 1.24809 1.25359 1.27466 Alpha virt. eigenvalues -- 1.27697 1.29331 1.29926 1.30420 1.31000 Alpha virt. eigenvalues -- 1.31410 1.32986 1.34326 1.35150 1.35332 Alpha virt. eigenvalues -- 1.36176 1.36351 1.36918 1.37356 1.38039 Alpha virt. eigenvalues -- 1.38934 1.39868 1.40886 1.41828 1.42275 Alpha virt. eigenvalues -- 1.43532 1.44248 1.45522 1.46221 1.46911 Alpha virt. eigenvalues -- 1.47292 1.48561 1.49388 1.49708 1.50300 Alpha virt. eigenvalues -- 1.51397 1.51576 1.53010 1.53809 1.54753 Alpha virt. eigenvalues -- 1.57376 1.58236 1.61288 1.62327 1.63907 Alpha virt. eigenvalues -- 1.66009 1.66662 1.68448 1.70116 1.71532 Alpha virt. eigenvalues -- 1.72513 1.74281 1.75297 1.76061 1.76659 Alpha virt. eigenvalues -- 1.77340 1.78098 1.78882 1.79674 1.80527 Alpha virt. eigenvalues -- 1.81307 1.81750 1.82803 1.83147 1.84162 Alpha virt. eigenvalues -- 1.85110 1.86694 1.87538 1.88022 1.88426 Alpha virt. eigenvalues -- 1.89002 1.90889 1.91104 1.91629 1.91924 Alpha virt. eigenvalues -- 1.92725 1.92823 1.94570 1.94766 1.95608 Alpha virt. eigenvalues -- 1.95774 1.96468 1.96725 1.97955 1.99302 Alpha virt. eigenvalues -- 2.00033 2.00883 2.02219 2.02566 2.03058 Alpha virt. eigenvalues -- 2.04496 2.04933 2.05692 2.06143 2.06828 Alpha virt. eigenvalues -- 2.08179 2.09273 2.09744 2.10475 2.11272 Alpha virt. eigenvalues -- 2.12425 2.12765 2.14530 2.15702 2.16644 Alpha virt. eigenvalues -- 2.18627 2.19806 2.21828 2.22565 2.24171 Alpha virt. eigenvalues -- 2.24353 2.25313 2.26285 2.27417 2.27911 Alpha virt. eigenvalues -- 2.27997 2.29382 2.30250 2.30537 2.31135 Alpha virt. eigenvalues -- 2.31886 2.32477 2.34024 2.35195 2.36504 Alpha virt. eigenvalues -- 2.37420 2.38486 2.38879 2.39333 2.40040 Alpha virt. eigenvalues -- 2.41757 2.42682 2.43231 2.44052 2.44697 Alpha virt. eigenvalues -- 2.47009 2.47086 2.48055 2.48936 2.49212 Alpha virt. eigenvalues -- 2.49669 2.51021 2.51531 2.52678 2.52739 Alpha virt. eigenvalues -- 2.54550 2.55244 2.56852 2.58077 2.59392 Alpha virt. eigenvalues -- 2.59612 2.60257 2.61406 2.62418 2.63159 Alpha virt. eigenvalues -- 2.63576 2.63950 2.64139 2.65753 2.66347 Alpha virt. eigenvalues -- 2.66884 2.68056 2.69527 2.70001 2.70729 Alpha virt. eigenvalues -- 2.71874 2.74348 2.76257 2.76984 2.77869 Alpha virt. eigenvalues -- 2.80554 2.81618 2.82525 2.82952 2.83112 Alpha virt. eigenvalues -- 2.84713 2.87200 2.88835 2.90639 2.93741 Alpha virt. eigenvalues -- 2.95242 2.96069 2.97441 2.98482 3.04184 Alpha virt. eigenvalues -- 3.04782 3.06733 3.07152 3.09154 3.12406 Alpha virt. eigenvalues -- 3.14436 3.16525 3.18218 3.19037 3.21068 Alpha virt. eigenvalues -- 3.25222 3.26428 3.30610 3.33051 3.35923 Alpha virt. eigenvalues -- 3.38833 3.41235 3.41938 3.44423 3.44790 Alpha virt. eigenvalues -- 3.48789 3.51218 3.51714 3.57267 3.67697 Alpha virt. eigenvalues -- 3.79588 3.83543 3.94853 4.03798 4.04731 Alpha virt. eigenvalues -- 4.05951 4.08948 4.11761 4.13045 4.15082 Alpha virt. eigenvalues -- 4.15370 4.17517 4.18819 4.22656 4.23195 Alpha virt. eigenvalues -- 4.28976 4.32457 4.34478 4.38546 4.41950 Alpha virt. eigenvalues -- 4.42625 4.43319 4.47273 4.53861 4.62784 Alpha virt. eigenvalues -- 4.64895 4.71310 4.78648 4.90684 5.21581 Alpha virt. eigenvalues -- 5.50870 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.228449 -0.000000 -0.000003 0.022934 -0.000787 0.000000 2 F -0.000000 9.104174 0.000000 0.000000 0.000000 0.000000 3 F -0.000003 0.000000 9.143560 0.000010 0.000001 -0.000000 4 O 0.022934 0.000000 0.000010 8.204887 0.288766 -0.000055 5 H -0.000787 0.000000 0.000001 0.288766 0.377781 0.000004 6 N 0.000000 0.000000 -0.000000 -0.000055 0.000004 6.768380 7 N 0.000000 0.000000 -0.000057 0.000107 0.000001 -0.067537 8 N -0.000031 -0.000000 -0.000364 -0.002293 -0.000197 -0.075953 9 N -0.074380 -0.000000 -0.000006 0.000234 0.000005 -0.000000 10 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C -0.000000 -0.000000 0.000006 0.000007 0.000001 0.448234 12 C 0.000002 -0.000000 -0.000009 0.003936 -0.000320 0.505212 13 C -0.000011 0.000000 -0.003426 -0.067930 0.008293 0.005676 14 C -0.002253 -0.000020 -0.001856 0.198685 -0.024894 -0.000044 15 C 0.000893 0.004343 -0.062698 -0.035560 -0.005892 -0.000084 16 C -0.000030 -0.041474 0.002078 -0.003915 0.004673 -0.000193 17 C -0.000010 0.274429 0.000116 0.000896 -0.000004 -0.000010 18 C 0.000001 -0.042510 0.001921 -0.000007 -0.000031 0.000000 19 C -0.000002 0.004076 -0.039241 -0.000079 0.000008 0.000001 20 C -0.000069 0.000042 0.243183 0.002497 0.000386 0.000010 21 C -0.074881 0.000000 -0.002836 -0.056058 -0.003789 -0.000000 22 C 0.264690 0.000000 0.000818 -0.007941 0.001235 0.000000 23 C 0.308694 0.000000 0.000000 0.000612 -0.000149 0.000000 24 C -0.072043 0.000000 -0.000000 0.000024 -0.000002 0.000000 25 C 0.001912 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000136 -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 -0.000001 0.000000 0.000000 0.000000 -0.000000 0.000000 29 C 0.000014 0.000000 -0.000000 0.000000 -0.000000 -0.000000 30 C 0.000138 -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 -0.041251 33 H 0.000035 -0.000000 0.000000 0.004303 -0.000159 -0.029770 34 H -0.000066 -0.000850 -0.000015 0.007188 0.001043 0.000004 35 H -0.000000 0.000176 -0.000009 -0.000000 -0.000000 0.000000 36 H 0.004277 -0.000000 0.018785 0.002665 -0.000033 -0.000000 37 H -0.027663 0.000000 0.000000 -0.000000 0.000000 0.000000 38 H 0.000008 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 0.000000 -0.000000 0.000000 0.000000 41 H 0.000087 0.000000 0.000000 0.000000 -0.000000 0.000000 42 H -0.000024 -0.000000 0.013398 0.002863 -0.000195 -0.000173 43 H 0.000985 -0.000000 0.000150 -0.001412 -0.000284 0.000118 7 8 9 10 11 12 1 S 0.000000 -0.000031 -0.074380 -0.000000 -0.000000 0.000002 2 F 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 3 F -0.000057 -0.000364 -0.000006 0.000000 0.000006 -0.000009 4 O 0.000107 -0.002293 0.000234 0.000000 0.000007 0.003936 5 H 0.000001 -0.000197 0.000005 0.000000 0.000001 -0.000320 6 N -0.067537 -0.075953 -0.000000 0.000000 0.448234 0.505212 7 N 6.797319 0.279300 -0.000000 0.000000 0.466220 -0.103784 8 N 0.279300 6.751314 0.000000 0.000000 -0.113904 0.372329 9 N -0.000000 0.000000 6.941038 -0.000000 0.000000 -0.000000 10 N 0.000000 0.000000 -0.000000 6.735104 0.000000 0.000000 11 C 0.466220 -0.113904 0.000000 0.000000 4.715949 -0.124908 12 C -0.103784 0.372329 -0.000000 0.000000 -0.124908 4.705959 13 C -0.051988 0.232935 -0.000027 -0.000000 0.009036 -0.042086 14 C -0.001379 -0.044730 0.002685 -0.000000 -0.000078 -0.001740 15 C 0.000890 -0.005528 -0.000088 -0.000000 0.000329 0.000367 16 C -0.000637 0.003850 -0.000000 0.000000 0.000155 0.001656 17 C 0.000031 -0.000122 -0.000000 0.000000 0.000075 0.000017 18 C -0.000040 0.000030 0.000000 0.000000 -0.000003 0.000001 19 C -0.000040 -0.000203 -0.000001 0.000000 -0.000009 -0.000011 20 C 0.003459 -0.001957 -0.000021 0.000000 0.000062 -0.000028 21 C -0.000113 0.004832 -0.047540 0.000000 0.000001 0.000268 22 C -0.000001 -0.000006 0.373235 0.000000 -0.000000 -0.000003 23 C -0.000000 -0.000000 -0.111323 -0.000000 -0.000000 -0.000000 24 C -0.000000 -0.000000 0.462349 -0.000000 -0.000000 0.000000 25 C -0.000000 0.000000 -0.063779 0.000013 -0.000000 -0.000000 26 C 0.000000 -0.000000 0.005072 -0.000091 -0.000000 -0.000000 27 C -0.000000 0.000000 -0.000123 -0.000115 0.000000 0.000000 28 C -0.000000 -0.000000 -0.000004 -0.098527 0.000000 0.000000 29 C -0.000000 0.000000 0.000633 -0.000064 0.000000 -0.000000 30 C -0.000000 0.000000 -0.010011 -0.000090 0.000000 -0.000000 31 C 0.000000 0.000000 -0.000000 0.885428 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4.971971 31 C 0.001109 0.005110 -0.040977 0.245150 -0.041258 0.004743 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 -0.000000 0.000000 -0.000000 -0.000000 0.000000 35 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 36 H -0.000013 0.000000 -0.000000 0.000000 0.000000 -0.000005 37 H -0.004671 0.002253 0.000075 0.000001 0.000001 -0.000166 38 H -0.035089 0.373663 -0.030001 0.003319 0.000503 0.004222 39 H 0.002592 -0.027577 0.379915 -0.037928 0.003723 0.000533 40 H 0.002743 0.000466 0.003805 -0.038899 0.380601 -0.027548 41 H -0.038430 0.004264 0.000440 0.003400 -0.032359 0.377794 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 31 32 33 34 35 36 1 S -0.000000 -0.000000 0.000035 -0.000066 -0.000000 0.004277 2 F 0.000000 -0.000000 -0.000000 -0.000850 0.000176 -0.000000 3 F 0.000000 0.000000 0.000000 -0.000015 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C 0.000000 -0.000000 -0.000004 0.003341 0.002861 -0.000311 21 C -0.000000 -0.000000 0.000037 0.000558 0.000002 0.348539 22 C 0.000000 -0.000000 -0.000000 -0.000015 -0.000000 -0.026423 23 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000053 24 C -0.000002 0.000000 0.000000 -0.000000 0.000000 0.000425 25 C 0.001109 -0.000000 -0.000000 -0.000000 0.000000 -0.000013 26 C 0.005110 0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.040977 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.245150 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.041258 -0.000000 -0.000000 -0.000000 0.000000 0.000000 30 C 0.004743 -0.000000 -0.000000 0.000000 -0.000000 -0.000005 31 C 4.667243 0.000000 0.000000 -0.000000 0.000000 0.000000 32 H 0.000000 0.509091 -0.000104 0.000000 0.000000 -0.000000 33 H 0.000000 -0.000104 0.477705 0.000051 0.000000 -0.000001 34 H -0.000000 0.000000 0.000051 0.535753 -0.000140 -0.000025 35 H 0.000000 0.000000 0.000000 -0.000140 0.548757 0.000000 36 H 0.000000 -0.000000 -0.000001 -0.000025 0.000000 0.470302 37 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 38 H -0.000199 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H -0.005209 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.005362 0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000176 -0.000000 -0.000000 0.000000 -0.000000 0.000075 42 H 0.000000 -0.000020 -0.000088 0.000000 -0.000000 0.000422 43 H -0.000000 0.000005 0.001054 -0.000007 -0.000000 0.000126 37 38 39 40 41 42 1 S -0.027663 0.000008 -0.000000 -0.000000 0.000087 -0.000024 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 0.013398 4 O -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.002863 5 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000195 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000173 7 N 0.000000 0.000000 0.000000 0.000000 -0.000000 0.004622 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.028514 9 N 0.003750 0.000019 0.000001 -0.000003 0.015383 0.000002 10 N 0.000000 -0.000000 0.000532 0.000513 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000063 12 C 0.000000 0.000000 -0.000000 0.000000 0.000000 0.003827 13 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.372946 14 C -0.000002 -0.000000 -0.000000 -0.000000 0.000000 -0.028946 15 C -0.000000 0.000000 0.000000 0.000000 0.000000 -0.006227 16 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000043 17 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000011 18 C -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000011 19 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000104 20 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.001052 21 C -0.000079 0.000000 0.000000 -0.000000 -0.000034 -0.000756 22 C 0.002589 -0.000001 -0.000000 0.000000 -0.000293 0.000167 23 C 0.361075 0.004246 0.000005 0.000001 0.000558 0.000000 24 C -0.006345 -0.010277 -0.000166 -0.000158 -0.011231 0.000000 25 C -0.004671 -0.035089 0.002592 0.002743 -0.038430 0.000000 26 C 0.002253 0.373663 -0.027577 0.000466 0.004264 0.000000 27 C 0.000075 -0.030001 0.379915 0.003805 0.000440 -0.000000 28 C 0.000001 0.003319 -0.037928 -0.038899 0.003400 0.000000 29 C 0.000001 0.000503 0.003723 0.380601 -0.032359 -0.000000 30 C -0.000166 0.004222 0.000533 -0.027548 0.377794 -0.000000 31 C 0.000000 -0.000199 -0.005209 -0.005362 -0.000176 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000020 33 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000088 34 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 35 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000075 0.000422 37 H 0.441222 0.002487 -0.000002 0.000000 -0.000008 0.000000 38 H 0.002487 0.529723 -0.004132 0.000014 -0.000126 0.000000 39 H -0.000002 -0.004132 0.510263 -0.000125 0.000014 0.000000 40 H 0.000000 0.000014 -0.000125 0.510301 -0.003999 0.000000 41 H -0.000008 -0.000126 0.000014 -0.003999 0.509396 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.485758 43 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.017389 43 1 S 0.000985 2 F -0.000000 3 F 0.000150 4 O -0.001412 5 H -0.000284 6 N 0.000118 7 N 0.002512 8 N -0.036526 9 N -0.000025 10 N 0.000000 11 C -0.000211 12 C -0.000977 13 C 0.386471 14 C -0.040306 15 C 0.005775 16 C 0.000002 17 C -0.000000 18 C -0.000000 19 C -0.000000 20 C 0.000021 21 C -0.002523 22 C 0.001063 23 C -0.000003 24 C -0.000002 25 C 0.000000 26 C 0.000000 27 C 0.000000 28 C -0.000000 29 C -0.000000 30 C 0.000000 31 C -0.000000 32 H 0.000005 33 H 0.001054 34 H -0.000007 35 H -0.000000 36 H 0.000126 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H 0.000000 41 H -0.000000 42 H -0.017389 43 H 0.507673 Mulliken charges: 1 1 S 0.419001 2 F -0.302386 3 F -0.313505 4 O -0.565365 5 H 0.354539 6 N -0.512568 7 N -0.283962 8 N -0.298163 9 N -0.497826 10 N -0.522702 11 C 0.189339 12 C 0.282397 13 C -0.072959 14 C 0.149735 15 C -0.006546 16 C -0.236525 17 C 0.352306 18 C -0.231916 19 C -0.173196 20 C 0.300793 21 C -0.075037 22 C 0.048169 23 C -0.356118 24 C 0.290850 25 C 0.054534 26 C -0.152047 27 C -0.114306 28 C 0.047821 29 C -0.108081 30 C -0.134418 31 C 0.284402 32 H 0.164687 33 H 0.186821 34 H 0.157230 35 H 0.151953 36 H 0.214586 37 H 0.225480 38 H 0.161620 39 H 0.177563 40 H 0.177650 41 H 0.175246 42 H 0.197194 43 H 0.193711 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.419001 2 F -0.302386 3 F -0.313505 4 O -0.210826 6 N -0.512568 7 N -0.283962 8 N -0.298163 9 N -0.497826 10 N -0.522702 11 C 0.354026 12 C 0.469218 13 C 0.317946 14 C 0.149735 15 C -0.006546 16 C -0.079296 17 C 0.352306 18 C -0.079962 19 C -0.173196 20 C 0.300793 21 C 0.139549 22 C 0.048169 23 C -0.130638 24 C 0.290850 25 C 0.054534 26 C 0.009572 27 C 0.063257 28 C 0.047821 29 C 0.069569 30 C 0.040827 31 C 0.284402 APT charges: 1 1 S 0.409993 2 F -0.783535 3 F -0.348543 4 O -0.512591 5 H 0.229432 6 N -0.606239 7 N -0.299535 8 N -0.388430 9 N 0.017298 10 N -0.579681 11 C 0.280306 12 C 0.416123 13 C 0.547518 14 C 0.067939 15 C 0.348360 16 C -0.266521 17 C 0.769918 18 C 0.574975 19 C -0.850121 20 C 0.121060 21 C 0.541808 22 C -0.058038 23 C -0.650103 24 C -0.106889 25 C 0.201901 26 C -0.180744 27 C 0.052625 28 C -0.094068 29 C 0.004790 30 C -0.213518 31 C 0.474561 32 H 0.074640 33 H 0.117955 34 H 0.113581 35 H -0.052524 36 H 0.076642 37 H 0.170094 38 H 0.090239 39 H 0.060092 40 H 0.063744 41 H 0.111554 42 H 0.063972 43 H -0.010038 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.409993 2 F -0.783535 3 F -0.348543 4 O -0.283159 6 N -0.606239 7 N -0.299535 8 N -0.388430 9 N 0.017298 10 N -0.579681 11 C 0.354946 12 C 0.534078 13 C 0.601452 14 C 0.067939 15 C 0.348360 16 C -0.152940 17 C 0.769918 18 C 0.522451 19 C -0.850121 20 C 0.121060 21 C 0.618449 22 C -0.058038 23 C -0.480009 24 C -0.106889 25 C 0.201901 26 C -0.090506 27 C 0.112716 28 C -0.094068 29 C 0.068533 30 C -0.101964 31 C 0.474561 Electronic spatial extent (au): = 101903.8760 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2713 Y= -9.0435 Z= 6.1500 Tot= 10.9399 Quadrupole moment (field-independent basis, Debye-Ang): XX= -183.0937 YY= -310.6984 ZZ= -180.5579 XY= -8.4773 XZ= 37.3515 YZ= -35.3390 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 41.6896 YY= -85.9151 ZZ= 44.2254 XY= -8.4773 XZ= 37.3515 YZ= -35.3390 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1154.0892 YYY= -5588.7201 ZZZ= -5098.1317 XYY= -527.5288 XXY= -1395.9704 XXZ= -1155.0951 XZZ= 56.0790 YZZ= -2268.2025 YYZ= -2006.8420 XYZ= 193.6238 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7844.5183 YYYY= -80240.3599 ZZZZ= -108933.7816 XXXY= -8337.1096 XXXZ= -5439.6352 YYYX= -10192.3932 YYYZ= -37464.8717 ZZZX= -1067.9288 ZZZY= -50841.2344 XXYY= -12360.5213 XXZZ= -12450.8613 YYZZ= -35061.1027 XXYZ= -9022.5756 YYXZ= -929.8512 ZZXY= -12.0574 N-N= 2.801423209783D+03 E-N=-9.707728969187D+03 KE= 1.741012191926D+03 Exact polarizability: 217.937 -59.361 475.757 12.828-243.0701043.701 Approx polarizability: 326.311-244.7221310.285 278.067********2276.793 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -3.7051 -1.0588 0.0012 0.0017 0.0023 5.2952 Low frequencies --- 13.5186 16.9396 28.2139 Diagonal vibrational polarizability: 258.8231952 182.5352315 284.2038094 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 13.0997 16.7795 28.1877 Red. masses -- 6.1159 4.9522 8.3824 Frc consts -- 0.0006 0.0008 0.0039 IR Inten -- 0.7369 0.1645 2.9063 Atom AN X Y Z X Y Z X Y Z 1 16 -0.07 0.02 -0.01 -0.03 0.00 -0.00 0.18 0.07 0.02 2 9 0.12 0.00 -0.17 0.08 -0.06 -0.11 0.02 0.06 -0.07 3 9 -0.08 0.02 0.01 -0.10 0.01 0.01 -0.06 0.08 -0.01 4 8 -0.08 0.02 -0.00 -0.02 0.01 0.00 -0.06 0.08 0.00 5 1 -0.08 0.02 -0.02 -0.02 -0.01 -0.01 -0.07 0.08 0.05 6 7 0.05 -0.03 0.09 0.05 0.04 0.05 -0.02 -0.24 0.12 7 7 0.03 -0.02 0.06 0.01 0.04 0.04 -0.09 -0.16 -0.09 8 7 -0.02 -0.01 0.06 -0.00 0.03 0.04 -0.05 -0.06 0.01 9 7 -0.07 0.01 0.00 -0.05 -0.00 -0.00 0.03 0.05 0.02 10 7 0.14 -0.04 0.07 0.13 0.00 0.05 -0.19 -0.13 0.00 11 6 0.06 -0.03 0.08 0.04 0.04 0.05 -0.08 -0.26 -0.02 12 6 -0.00 -0.02 0.08 0.02 0.04 0.05 -0.00 -0.12 0.14 13 6 -0.07 0.01 0.05 -0.04 0.03 0.03 -0.05 0.05 -0.02 14 6 -0.08 0.02 -0.00 -0.04 0.01 0.00 -0.05 0.08 -0.01 15 6 -0.03 0.01 -0.04 -0.03 -0.01 -0.03 -0.04 0.07 -0.03 16 6 0.02 0.01 -0.09 0.02 -0.03 -0.05 -0.02 0.07 -0.04 17 6 0.07 0.01 -0.13 0.04 -0.04 -0.08 -0.00 0.06 -0.06 18 6 0.06 0.01 -0.13 0.01 -0.04 -0.08 0.00 0.06 -0.07 19 6 0.01 0.01 -0.09 -0.04 -0.03 -0.05 -0.02 0.07 -0.06 20 6 -0.03 0.01 -0.04 -0.05 -0.01 -0.02 -0.04 0.07 -0.03 21 6 -0.11 0.02 -0.01 -0.07 0.01 -0.00 -0.04 0.08 -0.01 22 6 -0.09 0.02 -0.01 -0.05 0.00 -0.00 0.04 0.07 0.01 23 6 -0.03 0.01 0.00 -0.02 -0.01 -0.00 0.22 0.04 0.03 24 6 -0.03 0.01 0.01 -0.04 -0.01 0.00 0.11 0.04 0.02 25 6 0.00 0.00 0.02 -0.02 -0.01 0.01 0.08 0.01 0.03 26 6 0.20 0.01 0.06 -0.21 -0.02 -0.04 0.01 -0.02 -0.01 27 6 0.24 -0.01 0.07 -0.18 -0.02 -0.03 -0.05 -0.06 -0.02 28 6 0.07 -0.02 0.05 0.06 -0.00 0.03 -0.04 -0.06 0.02 29 6 -0.13 -0.03 0.01 0.24 0.01 0.07 0.04 -0.03 0.06 30 6 -0.16 -0.02 -0.01 0.21 0.01 0.06 0.10 0.00 0.06 31 6 0.11 -0.03 0.06 0.10 0.00 0.04 -0.12 -0.10 0.01 32 1 0.10 -0.04 0.08 0.06 0.04 0.05 -0.11 -0.35 -0.07 33 1 -0.03 -0.01 0.09 0.02 0.03 0.04 0.04 -0.06 0.23 34 1 0.03 0.01 -0.09 0.05 -0.03 -0.05 -0.02 0.07 -0.03 35 1 0.10 0.01 -0.18 0.02 -0.06 -0.11 0.03 0.06 -0.10 36 1 -0.12 0.02 -0.01 -0.09 0.01 -0.01 -0.09 0.09 -0.02 37 1 -0.02 0.01 0.00 0.01 -0.01 0.00 0.31 0.03 0.04 38 1 0.34 0.02 0.08 -0.41 -0.04 -0.09 -0.01 -0.02 -0.04 39 1 0.40 -0.00 0.10 -0.33 -0.03 -0.07 -0.12 -0.08 -0.05 40 1 -0.26 -0.04 -0.01 0.42 0.03 0.12 0.05 -0.03 0.08 41 1 -0.32 -0.02 -0.04 0.35 0.02 0.10 0.15 0.03 0.09 42 1 -0.07 0.01 0.05 -0.06 0.04 0.03 -0.05 0.07 -0.10 43 1 -0.09 0.01 0.08 -0.04 0.04 0.05 -0.05 0.11 0.03 4 5 6 A A A Frequencies -- 30.9768 43.0071 44.5550 Red. masses -- 8.2522 6.9938 9.2763 Frc consts -- 0.0047 0.0076 0.0108 IR Inten -- 0.6246 1.3047 2.3122 Atom AN X Y Z X Y Z X Y Z 1 16 -0.09 0.04 -0.08 0.12 -0.05 0.03 0.03 -0.11 0.00 2 9 -0.17 -0.01 0.16 -0.19 0.11 0.03 0.13 0.12 -0.12 3 9 0.01 0.05 -0.07 0.02 -0.05 -0.04 -0.15 0.01 0.23 4 8 0.07 0.05 -0.03 -0.12 -0.04 -0.05 0.01 -0.02 -0.07 5 1 0.08 0.02 -0.07 -0.12 -0.03 0.01 0.01 -0.03 -0.05 6 7 0.29 -0.14 0.16 0.13 0.05 0.04 0.12 -0.03 0.04 7 7 0.01 -0.08 -0.06 0.20 0.02 0.13 -0.18 -0.03 -0.06 8 7 0.09 0.00 0.03 -0.01 -0.02 0.05 0.00 0.00 -0.00 9 7 -0.03 0.03 -0.04 -0.07 -0.05 -0.03 0.01 -0.11 -0.01 10 7 0.14 -0.06 0.03 -0.04 0.10 -0.07 0.03 0.24 -0.13 11 6 0.13 -0.15 0.02 0.28 0.06 0.12 -0.10 -0.05 -0.03 12 6 0.26 -0.04 0.16 -0.04 -0.00 -0.00 0.18 -0.01 0.06 13 6 0.03 0.09 -0.01 -0.09 -0.06 0.04 -0.01 0.01 -0.01 14 6 0.04 0.05 -0.03 -0.10 -0.04 -0.03 -0.01 -0.03 -0.01 15 6 -0.00 0.03 -0.01 -0.07 -0.01 -0.04 -0.02 0.02 0.03 16 6 -0.05 0.02 0.05 -0.12 0.03 -0.02 0.06 0.05 -0.06 17 6 -0.12 0.00 0.10 -0.12 0.07 0.00 0.04 0.09 -0.02 18 6 -0.15 0.00 0.10 -0.05 0.07 -0.00 -0.07 0.09 0.13 19 6 -0.10 0.02 0.04 0.00 0.03 -0.02 -0.14 0.06 0.22 20 6 -0.03 0.03 -0.01 -0.01 -0.01 -0.04 -0.10 0.03 0.17 21 6 0.02 0.05 -0.03 -0.13 -0.05 -0.04 -0.00 -0.09 0.01 22 6 -0.03 0.04 -0.05 -0.05 -0.05 -0.02 0.01 -0.11 -0.01 23 6 -0.12 0.02 -0.09 0.17 -0.05 0.04 0.03 -0.11 0.01 24 6 -0.07 0.02 -0.06 0.05 -0.05 0.01 0.01 -0.10 -0.00 25 6 -0.05 0.01 -0.05 0.04 -0.03 -0.00 0.01 -0.06 -0.02 26 6 -0.03 -0.01 -0.06 0.02 -0.01 0.01 0.01 -0.01 0.02 27 6 0.01 -0.03 -0.04 0.01 0.02 -0.00 0.01 0.06 0.00 28 6 0.03 -0.03 -0.02 0.01 0.03 -0.03 0.01 0.07 -0.07 29 6 -0.00 -0.01 -0.01 0.03 0.00 -0.05 0.01 0.02 -0.12 30 6 -0.04 0.00 -0.03 0.04 -0.02 -0.03 0.00 -0.05 -0.09 31 6 0.09 -0.05 0.01 -0.01 0.06 -0.05 0.02 0.15 -0.10 32 1 0.11 -0.23 -0.02 0.45 0.10 0.17 -0.20 -0.07 -0.06 33 1 0.36 0.01 0.25 -0.20 -0.03 -0.07 0.34 0.01 0.11 34 1 -0.04 0.02 0.04 -0.18 0.03 -0.01 0.14 0.05 -0.16 35 1 -0.21 -0.01 0.16 -0.04 0.10 0.02 -0.09 0.10 0.17 36 1 0.04 0.04 -0.02 -0.19 -0.04 -0.05 -0.02 -0.09 0.05 37 1 -0.17 0.02 -0.11 0.29 -0.05 0.08 0.04 -0.10 0.02 38 1 -0.03 -0.01 -0.08 0.01 -0.01 0.04 0.01 -0.01 0.07 39 1 0.04 -0.04 -0.05 -0.01 0.04 0.01 0.02 0.10 0.04 40 1 0.01 -0.02 0.01 0.03 0.01 -0.07 0.00 0.02 -0.17 41 1 -0.06 0.01 -0.02 0.06 -0.04 -0.04 -0.00 -0.09 -0.13 42 1 -0.01 0.11 -0.07 -0.07 -0.07 0.08 -0.05 0.03 -0.02 43 1 0.04 0.16 0.05 -0.14 -0.10 0.06 0.01 0.04 -0.01 7 8 9 A A A Frequencies -- 58.1455 62.8021 85.9170 Red. masses -- 7.7853 7.6378 8.1237 Frc consts -- 0.0155 0.0177 0.0353 IR Inten -- 0.1462 0.7893 0.3350 Atom AN X Y Z X Y Z X Y Z 1 16 0.17 -0.02 0.05 0.14 0.02 0.01 -0.05 -0.04 -0.09 2 9 -0.06 0.04 0.05 0.07 -0.02 -0.00 -0.03 -0.08 0.11 3 9 0.13 -0.04 -0.07 -0.07 0.06 0.07 -0.01 0.10 -0.04 4 8 0.02 -0.01 0.00 0.06 0.04 0.02 0.08 0.10 0.04 5 1 0.02 -0.03 0.06 0.06 0.03 0.03 0.09 0.06 -0.03 6 7 0.01 0.04 0.03 -0.18 -0.10 -0.03 -0.20 -0.05 0.13 7 7 -0.24 0.03 -0.01 0.25 -0.05 -0.01 0.07 0.02 0.04 8 7 -0.00 0.03 0.03 0.01 -0.02 -0.03 0.02 0.09 0.10 9 7 -0.17 -0.03 -0.03 -0.08 0.01 -0.03 0.02 -0.09 0.04 10 7 0.24 0.05 0.05 0.26 0.00 0.05 -0.04 0.24 -0.18 11 6 -0.22 0.03 -0.01 0.12 -0.09 -0.01 -0.07 -0.06 0.06 12 6 0.14 0.04 0.06 -0.24 -0.05 -0.04 -0.15 0.04 0.15 13 6 -0.00 0.00 0.04 0.05 0.04 -0.03 0.01 0.17 0.07 14 6 -0.01 -0.01 0.01 0.06 0.04 0.01 0.02 0.11 0.05 15 6 0.01 -0.00 0.00 0.03 0.03 0.02 0.01 0.07 0.03 16 6 -0.05 0.01 0.04 0.07 0.01 -0.00 -0.01 0.03 0.08 17 6 0.01 0.02 0.00 0.02 -0.01 0.03 0.01 -0.03 0.03 18 6 0.13 0.02 -0.08 -0.08 -0.01 0.10 0.07 -0.03 -0.10 19 6 0.18 0.00 -0.12 -0.12 0.01 0.11 0.08 0.01 -0.14 20 6 0.10 -0.01 -0.06 -0.05 0.03 0.07 0.03 0.06 -0.05 21 6 -0.07 -0.01 -0.00 0.04 0.04 0.00 -0.01 0.05 0.05 22 6 -0.05 -0.02 -0.00 0.03 0.02 -0.01 -0.01 -0.03 0.01 23 6 0.11 -0.03 0.03 0.04 0.01 -0.02 -0.03 -0.12 -0.08 24 6 -0.09 -0.03 -0.01 -0.08 0.00 -0.04 0.01 -0.14 -0.00 25 6 -0.14 -0.03 -0.03 -0.15 -0.01 -0.05 0.04 -0.14 0.00 26 6 -0.13 -0.02 -0.02 -0.14 -0.01 -0.06 0.05 -0.10 0.03 27 6 -0.08 -0.01 -0.01 -0.09 -0.01 -0.04 0.04 -0.05 0.02 28 6 -0.04 -0.00 -0.01 -0.06 -0.01 -0.03 0.04 -0.04 -0.05 29 6 -0.10 -0.02 -0.03 -0.12 -0.01 -0.04 0.06 -0.08 -0.08 30 6 -0.15 -0.03 -0.04 -0.17 -0.01 -0.05 0.06 -0.13 -0.05 31 6 0.10 0.02 0.02 0.10 -0.00 0.01 0.01 0.08 -0.10 32 1 -0.38 0.04 -0.04 0.26 -0.13 0.00 -0.06 -0.12 0.03 33 1 0.33 0.04 0.09 -0.47 -0.04 -0.05 -0.23 0.08 0.19 34 1 -0.13 0.01 0.10 0.14 0.01 -0.04 -0.04 0.02 0.15 35 1 0.17 0.04 -0.11 -0.13 -0.03 0.13 0.11 -0.05 -0.16 36 1 -0.15 -0.00 -0.02 0.00 0.04 0.00 -0.03 0.05 0.11 37 1 0.22 -0.03 0.06 0.08 0.00 -0.02 -0.05 -0.14 -0.12 38 1 -0.16 -0.03 -0.01 -0.15 -0.01 -0.06 0.04 -0.11 0.07 39 1 -0.06 0.00 0.00 -0.06 -0.01 -0.04 0.04 -0.01 0.05 40 1 -0.09 -0.01 -0.04 -0.11 -0.01 -0.03 0.06 -0.07 -0.12 41 1 -0.17 -0.04 -0.05 -0.19 -0.01 -0.06 0.06 -0.17 -0.08 42 1 -0.00 -0.00 0.07 0.04 0.05 -0.09 -0.03 0.19 0.01 43 1 -0.01 -0.02 0.02 0.07 0.08 -0.01 0.03 0.23 0.12 10 11 12 A A A Frequencies -- 104.4093 128.0402 138.9482 Red. masses -- 6.7200 7.7231 9.5536 Frc consts -- 0.0432 0.0746 0.1087 IR Inten -- 3.2512 1.4631 1.0803 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.03 0.04 -0.01 0.07 -0.06 -0.03 -0.03 -0.03 2 9 -0.04 -0.01 0.03 0.07 -0.04 -0.06 -0.15 0.01 0.08 3 9 -0.11 0.04 0.09 0.09 0.04 -0.18 -0.18 -0.01 0.17 4 8 -0.02 0.02 0.00 -0.20 0.04 0.06 -0.04 -0.02 -0.02 5 1 -0.02 0.01 0.10 -0.22 0.15 0.05 -0.05 -0.01 -0.06 6 7 0.18 -0.02 -0.06 0.05 0.05 -0.02 -0.11 0.03 0.08 7 7 0.00 -0.00 -0.16 -0.07 -0.02 0.10 0.01 0.01 0.16 8 7 -0.11 0.02 -0.15 -0.01 -0.09 0.04 0.09 -0.01 0.15 9 7 0.16 -0.03 0.09 0.22 0.03 0.10 0.28 0.00 0.01 10 7 0.09 0.09 0.04 0.15 0.21 -0.04 0.17 -0.26 0.06 11 6 0.18 -0.03 -0.10 -0.03 0.06 0.06 -0.11 0.04 0.12 12 6 0.01 0.01 -0.09 0.06 -0.05 -0.03 0.01 -0.00 0.10 13 6 -0.06 0.06 -0.14 -0.02 -0.15 0.06 0.01 -0.04 0.12 14 6 -0.03 0.02 0.01 -0.05 0.02 0.02 -0.03 -0.03 -0.02 15 6 -0.09 0.03 0.06 0.02 0.03 -0.03 0.02 -0.02 -0.05 16 6 -0.10 0.02 0.08 0.04 0.02 -0.04 0.01 -0.01 -0.05 17 6 -0.01 0.00 -0.01 -0.02 -0.01 -0.01 -0.02 0.00 -0.03 18 6 0.14 0.00 -0.17 -0.14 -0.01 0.07 0.08 -0.00 -0.10 19 6 0.11 0.01 -0.15 -0.13 -0.00 0.04 0.06 -0.00 -0.07 20 6 -0.03 0.03 0.00 -0.00 0.03 -0.05 -0.02 -0.02 -0.00 21 6 0.11 -0.02 0.07 0.07 0.08 0.03 0.05 -0.03 -0.01 22 6 0.13 -0.02 0.08 0.13 0.08 0.05 0.16 -0.03 -0.00 23 6 -0.06 -0.03 0.03 0.03 0.00 -0.04 0.01 0.01 -0.02 24 6 0.03 -0.03 0.06 0.13 -0.01 0.04 0.16 0.03 -0.01 25 6 -0.03 -0.03 0.05 0.04 -0.07 0.03 0.08 0.07 -0.06 26 6 -0.06 -0.03 0.05 -0.03 -0.08 0.01 -0.00 0.08 -0.08 27 6 -0.08 -0.02 0.04 -0.11 -0.09 -0.00 -0.10 0.09 -0.12 28 6 -0.08 -0.01 0.03 -0.12 -0.09 -0.00 -0.11 0.09 -0.15 29 6 -0.08 -0.03 0.02 -0.12 -0.09 0.00 -0.09 0.09 -0.15 30 6 -0.06 -0.04 0.03 -0.04 -0.08 0.02 0.01 0.07 -0.12 31 6 -0.01 0.03 0.04 -0.02 0.00 -0.01 -0.01 -0.01 -0.09 32 1 0.30 -0.05 -0.09 -0.05 0.13 0.09 -0.19 0.06 0.11 33 1 -0.04 0.03 -0.08 0.11 -0.09 -0.08 0.05 -0.02 0.09 34 1 -0.17 0.02 0.16 0.11 0.02 -0.07 -0.02 -0.01 -0.04 35 1 0.27 0.01 -0.31 -0.22 -0.03 0.13 0.15 0.01 -0.16 36 1 0.15 -0.02 0.09 0.15 0.08 0.02 0.07 -0.03 -0.00 37 1 -0.17 -0.03 0.00 -0.05 -0.02 -0.10 -0.11 0.02 -0.03 38 1 -0.04 -0.03 0.07 -0.00 -0.08 0.01 0.03 0.08 -0.06 39 1 -0.08 -0.01 0.05 -0.13 -0.10 -0.01 -0.14 0.11 -0.11 40 1 -0.09 -0.03 0.01 -0.15 -0.10 -0.00 -0.12 0.09 -0.17 41 1 -0.05 -0.04 0.03 -0.02 -0.07 0.03 0.04 0.05 -0.13 42 1 -0.10 0.08 -0.20 0.11 -0.20 0.14 0.01 -0.05 0.17 43 1 0.02 0.12 -0.16 -0.12 -0.28 0.03 -0.07 -0.07 0.15 13 14 15 A A A Frequencies -- 153.9063 164.0744 173.7883 Red. masses -- 8.4291 8.8574 9.4582 Frc consts -- 0.1176 0.1405 0.1683 IR Inten -- 9.4204 14.2381 1.3337 Atom AN X Y Z X Y Z X Y Z 1 16 0.06 0.11 -0.08 -0.02 0.09 -0.01 0.01 -0.10 0.10 2 9 -0.03 -0.09 0.17 -0.16 0.13 -0.04 -0.13 -0.04 0.11 3 9 -0.16 0.06 0.24 -0.08 -0.20 0.15 -0.13 0.25 -0.04 4 8 -0.16 0.02 0.11 0.17 -0.07 -0.02 -0.02 0.02 -0.22 5 1 -0.18 0.13 0.11 0.19 -0.16 -0.17 -0.04 0.07 -0.03 6 7 0.08 0.04 -0.09 -0.08 -0.01 0.02 -0.06 -0.00 -0.09 7 7 -0.06 -0.05 0.07 0.06 0.02 -0.01 0.07 -0.04 0.03 8 7 -0.03 -0.14 -0.01 0.10 0.05 0.02 0.17 -0.07 0.02 9 7 -0.15 0.08 -0.05 0.04 0.11 -0.01 -0.01 -0.06 -0.01 10 7 -0.08 0.07 -0.13 0.04 0.31 -0.06 -0.07 0.09 0.07 11 6 0.01 0.05 0.02 -0.04 -0.02 -0.01 -0.07 0.01 -0.03 12 6 0.06 -0.09 -0.10 0.02 0.03 0.04 0.09 -0.05 -0.06 13 6 0.01 -0.19 0.02 0.04 0.06 0.00 0.11 -0.10 0.01 14 6 -0.00 0.00 0.04 0.03 -0.05 -0.06 0.06 -0.00 -0.08 15 6 0.04 0.03 0.05 0.02 -0.13 -0.11 0.16 0.11 -0.15 16 6 0.06 -0.01 0.06 0.00 -0.08 -0.15 0.20 0.09 -0.18 17 6 0.06 -0.04 0.05 -0.02 0.01 -0.07 0.01 0.03 -0.07 18 6 0.13 -0.04 -0.05 0.05 0.01 -0.02 -0.07 0.02 -0.08 19 6 0.08 0.00 -0.03 0.05 -0.03 0.02 -0.05 0.03 -0.12 20 6 -0.01 0.03 0.07 -0.01 -0.13 -0.01 0.03 0.12 -0.11 21 6 0.02 0.10 0.00 -0.03 0.00 -0.08 0.04 -0.10 -0.03 22 6 -0.06 0.11 -0.03 0.01 0.08 -0.02 0.03 -0.09 0.00 23 6 0.01 0.05 -0.09 0.02 0.10 -0.02 -0.07 -0.03 0.08 24 6 -0.09 0.04 -0.07 0.05 0.11 -0.00 -0.06 -0.01 0.03 25 6 -0.05 -0.01 -0.06 0.03 0.03 0.03 -0.06 0.00 0.05 26 6 0.01 -0.04 -0.07 0.02 -0.05 -0.03 -0.03 0.01 0.07 27 6 0.09 -0.06 -0.04 -0.03 -0.16 0.01 0.01 -0.00 0.09 28 6 0.11 -0.07 -0.02 -0.06 -0.18 0.10 0.02 -0.01 0.13 29 6 0.08 -0.04 0.00 -0.06 -0.11 0.15 0.00 -0.01 0.12 30 6 -0.00 -0.01 -0.03 -0.02 0.00 0.12 -0.04 0.00 0.09 31 6 0.05 -0.04 -0.05 -0.03 -0.07 0.07 -0.01 0.02 0.12 32 1 -0.00 0.14 0.06 -0.10 -0.05 -0.04 -0.18 0.05 -0.03 33 1 0.10 -0.14 -0.18 0.02 0.05 0.07 0.15 -0.08 -0.09 34 1 0.07 -0.01 0.09 -0.04 -0.08 -0.19 0.28 0.09 -0.18 35 1 0.17 -0.06 -0.11 0.07 0.06 -0.01 -0.15 -0.00 -0.02 36 1 0.04 0.10 -0.03 -0.06 0.01 -0.15 0.01 -0.10 -0.00 37 1 0.08 0.03 -0.10 0.01 0.10 -0.02 -0.09 -0.01 0.10 38 1 -0.01 -0.03 -0.11 0.05 -0.04 -0.09 -0.05 0.01 0.07 39 1 0.12 -0.08 -0.05 -0.03 -0.23 -0.05 0.04 -0.02 0.08 40 1 0.10 -0.04 0.04 -0.09 -0.13 0.23 0.02 -0.01 0.13 41 1 -0.03 0.00 -0.02 -0.02 0.07 0.18 -0.06 0.03 0.11 42 1 0.15 -0.23 0.08 -0.04 0.09 -0.02 0.17 -0.11 0.07 43 1 -0.06 -0.31 -0.02 0.05 0.12 0.04 0.02 -0.16 0.03 16 17 18 A A A Frequencies -- 190.6808 220.5079 239.2025 Red. masses -- 7.5215 7.2284 6.9596 Frc consts -- 0.1611 0.2071 0.2346 IR Inten -- 1.9578 7.2631 4.2237 Atom AN X Y Z X Y Z X Y Z 1 16 -0.16 -0.01 -0.03 -0.01 -0.07 0.12 -0.00 0.06 -0.11 2 9 0.04 -0.08 0.11 0.14 -0.06 -0.03 0.05 0.04 -0.11 3 9 0.00 0.07 0.05 0.01 0.09 -0.04 -0.07 -0.00 -0.02 4 8 0.02 0.01 -0.03 -0.01 -0.04 -0.15 0.09 0.00 -0.06 5 1 0.02 0.02 -0.10 -0.02 -0.06 0.09 0.10 -0.04 -0.03 6 7 0.03 -0.01 -0.04 -0.04 0.00 0.02 -0.07 0.00 -0.11 7 7 -0.00 -0.01 -0.06 0.03 -0.00 0.06 0.13 -0.05 0.06 8 7 -0.03 -0.01 -0.05 0.06 -0.01 0.05 0.25 -0.09 0.04 9 7 -0.15 -0.01 -0.05 0.02 0.04 -0.10 -0.06 -0.01 0.01 10 7 0.17 0.02 0.06 0.05 0.11 -0.13 -0.01 -0.03 0.11 11 6 0.03 -0.01 -0.05 -0.03 0.01 0.04 -0.07 0.02 -0.03 12 6 -0.00 -0.01 -0.05 0.02 -0.01 0.03 0.14 -0.07 -0.07 13 6 0.02 0.00 -0.03 -0.01 -0.02 0.02 0.10 -0.07 0.01 14 6 0.03 0.00 -0.00 -0.01 -0.05 -0.03 0.05 0.00 -0.02 15 6 0.06 0.04 0.01 -0.11 0.06 0.13 -0.13 0.00 0.10 16 6 0.09 0.02 0.02 -0.19 0.05 0.22 -0.26 0.01 0.18 17 6 0.06 -0.02 0.04 -0.04 0.01 0.08 -0.09 0.01 0.03 18 6 0.03 -0.02 0.03 0.02 0.01 -0.02 0.02 0.02 -0.07 19 6 0.03 0.01 0.01 -0.01 0.03 -0.01 -0.03 0.01 -0.03 20 6 0.04 0.05 0.02 -0.05 0.06 0.06 -0.11 -0.00 0.03 21 6 -0.13 -0.01 -0.04 0.03 -0.11 -0.03 0.06 0.03 -0.01 22 6 -0.25 -0.01 -0.07 0.01 -0.08 -0.03 -0.05 0.05 -0.02 23 6 0.28 0.01 0.08 -0.04 0.09 0.08 0.07 -0.03 -0.07 24 6 0.17 0.01 0.05 0.01 0.12 -0.04 0.01 -0.06 0.01 25 6 0.20 0.01 0.06 0.03 0.14 -0.08 0.01 -0.08 0.05 26 6 0.09 0.01 0.04 0.06 0.03 -0.17 -0.01 -0.01 0.11 27 6 -0.13 -0.01 -0.02 0.03 -0.13 -0.13 -0.03 0.07 0.09 28 6 -0.21 -0.01 -0.04 -0.01 -0.15 -0.03 -0.03 0.08 0.05 29 6 -0.12 -0.01 -0.02 -0.02 -0.03 0.06 -0.01 0.01 -0.00 30 6 0.10 0.00 0.04 0.01 0.12 0.01 0.01 -0.07 0.03 31 6 -0.11 -0.00 -0.01 0.00 -0.14 -0.05 -0.03 0.09 0.06 32 1 0.05 -0.02 -0.05 -0.06 0.01 0.03 -0.21 0.07 -0.03 33 1 -0.01 -0.01 -0.05 0.02 -0.01 0.03 0.22 -0.11 -0.12 34 1 0.11 0.02 0.02 -0.23 0.05 0.27 -0.34 0.01 0.22 35 1 -0.01 -0.03 0.06 0.10 0.00 -0.12 0.12 0.02 -0.19 36 1 -0.12 -0.02 -0.02 0.07 -0.11 -0.01 0.12 0.03 -0.04 37 1 0.53 0.01 0.15 -0.07 0.14 0.15 0.15 -0.07 -0.09 38 1 0.14 0.01 0.06 0.10 0.05 -0.28 -0.03 -0.02 0.18 39 1 -0.20 -0.01 -0.04 0.04 -0.21 -0.20 -0.04 0.10 0.12 40 1 -0.17 -0.01 -0.04 -0.05 -0.06 0.19 0.00 0.02 -0.08 41 1 0.16 0.01 0.05 -0.00 0.20 0.08 0.02 -0.10 0.00 42 1 0.02 0.00 -0.05 -0.04 -0.01 0.04 0.16 -0.08 0.02 43 1 0.05 0.01 -0.05 -0.04 -0.01 0.05 -0.01 -0.09 0.08 19 20 21 A A A Frequencies -- 274.6629 285.0117 293.1272 Red. masses -- 10.5891 6.1690 6.7704 Frc consts -- 0.4707 0.2953 0.3428 IR Inten -- 3.7099 2.8018 3.4065 Atom AN X Y Z X Y Z X Y Z 1 16 -0.04 -0.03 0.17 -0.14 -0.02 0.03 -0.04 0.03 -0.05 2 9 -0.12 0.19 -0.12 -0.02 0.01 -0.02 0.00 0.04 -0.00 3 9 -0.10 0.12 -0.12 -0.00 -0.03 -0.00 -0.04 0.13 -0.05 4 8 0.20 0.02 0.41 -0.11 0.03 0.11 0.33 -0.09 -0.08 5 1 0.23 -0.07 0.18 -0.12 0.14 -0.04 0.39 -0.35 -0.20 6 7 0.03 0.01 -0.10 -0.04 -0.01 -0.02 0.08 0.04 0.01 7 7 0.00 -0.06 0.04 0.08 0.02 -0.06 -0.17 -0.07 0.14 8 7 0.03 -0.11 -0.01 0.11 0.05 -0.01 -0.23 -0.14 0.03 9 7 -0.13 -0.00 0.04 0.05 0.00 0.03 0.10 0.02 0.02 10 7 0.10 -0.05 -0.13 -0.12 -0.02 -0.08 -0.08 0.00 0.00 11 6 -0.01 0.03 -0.01 -0.02 -0.02 -0.06 0.03 0.05 0.12 12 6 0.05 -0.08 -0.10 0.06 0.04 0.01 -0.11 -0.10 -0.04 13 6 0.10 -0.03 0.01 0.03 0.02 -0.01 -0.02 -0.03 0.03 14 6 0.09 0.06 0.12 0.01 0.02 0.02 0.03 -0.05 0.01 15 6 0.01 -0.02 -0.02 -0.01 -0.00 -0.00 0.02 -0.00 0.01 16 6 -0.01 -0.00 -0.06 -0.01 -0.01 -0.01 -0.01 0.02 0.02 17 6 -0.03 0.03 -0.07 -0.01 -0.00 -0.01 0.01 0.02 0.01 18 6 -0.04 0.02 -0.07 -0.00 -0.00 -0.01 0.00 0.02 -0.01 19 6 -0.06 -0.01 -0.05 -0.01 -0.00 -0.01 -0.00 0.00 -0.00 20 6 -0.04 -0.01 -0.06 -0.01 -0.01 -0.01 0.00 0.02 0.00 21 6 0.03 0.07 0.11 0.06 0.01 0.04 -0.05 -0.04 -0.04 22 6 -0.05 -0.00 0.07 -0.03 -0.01 0.01 0.01 0.01 -0.00 23 6 -0.08 -0.00 0.13 0.29 0.01 0.13 0.12 0.01 -0.00 24 6 -0.07 0.01 0.05 0.13 0.02 0.05 0.10 0.01 0.01 25 6 0.05 0.00 0.02 -0.10 0.01 -0.03 -0.04 -0.00 -0.01 26 6 0.10 -0.04 -0.03 -0.18 -0.02 -0.07 -0.11 -0.00 -0.02 27 6 0.01 -0.05 -0.07 0.02 -0.02 -0.02 -0.00 0.01 0.01 28 6 -0.05 -0.06 -0.14 0.21 -0.01 0.02 0.11 0.01 0.04 29 6 0.02 -0.01 -0.08 -0.00 -0.00 -0.01 -0.01 -0.00 0.01 30 6 0.10 0.01 -0.05 -0.18 -0.00 -0.06 -0.11 -0.01 -0.02 31 6 -0.04 -0.06 -0.16 0.19 -0.01 0.01 0.10 0.02 0.04 32 1 -0.04 0.10 0.02 -0.07 -0.06 -0.09 0.14 0.14 0.18 33 1 0.09 -0.13 -0.17 0.08 0.06 0.04 -0.15 -0.15 -0.13 34 1 -0.04 -0.01 -0.03 -0.00 -0.01 -0.02 -0.04 0.02 0.03 35 1 -0.04 0.01 -0.07 0.01 -0.00 -0.02 0.01 0.01 -0.02 36 1 -0.04 0.07 0.16 0.17 0.00 0.11 -0.07 -0.03 -0.11 37 1 -0.09 0.03 0.16 0.49 0.02 0.20 0.17 0.01 -0.01 38 1 0.16 -0.03 -0.05 -0.32 -0.03 -0.12 -0.18 -0.01 -0.04 39 1 -0.01 -0.02 -0.05 0.01 -0.02 -0.02 -0.01 0.00 0.00 40 1 0.01 -0.02 -0.04 -0.01 -0.01 0.01 -0.02 0.00 0.00 41 1 0.15 -0.03 -0.06 -0.28 -0.01 -0.09 -0.16 -0.01 -0.03 42 1 0.17 -0.03 -0.09 0.01 0.02 0.02 0.01 -0.02 -0.10 43 1 0.09 -0.01 0.02 0.03 0.02 -0.01 0.01 0.01 0.04 22 23 24 A A A Frequencies -- 311.9910 343.5590 358.0143 Red. masses -- 10.4726 7.7411 4.6618 Frc consts -- 0.6006 0.5383 0.3520 IR Inten -- 5.8622 17.7509 12.6018 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 -0.21 -0.18 0.01 0.06 -0.05 -0.03 -0.00 0.00 2 9 -0.01 0.05 -0.03 -0.06 0.14 -0.06 -0.06 0.02 -0.04 3 9 -0.03 0.02 -0.03 -0.06 0.29 -0.09 0.01 -0.12 -0.00 4 8 -0.03 0.04 0.35 -0.10 -0.25 0.03 0.00 0.11 -0.17 5 1 -0.02 0.13 -0.10 -0.12 -0.17 0.07 -0.01 0.18 -0.06 6 7 0.02 0.01 0.02 -0.03 -0.02 0.10 0.03 0.01 0.06 7 7 -0.04 -0.00 0.03 0.01 0.09 -0.08 -0.08 0.00 0.05 8 7 -0.05 -0.01 0.01 -0.01 0.14 -0.02 -0.11 -0.01 0.01 9 7 0.03 -0.13 -0.19 -0.07 0.04 -0.02 -0.13 -0.00 -0.02 10 7 -0.04 0.13 0.17 0.01 -0.00 0.02 0.03 -0.00 -0.00 11 6 0.01 0.01 0.03 0.01 -0.04 -0.02 0.02 0.01 0.07 12 6 -0.02 -0.01 0.01 -0.04 0.11 0.10 -0.08 -0.01 0.03 13 6 0.02 0.00 0.01 -0.03 -0.08 0.01 0.06 -0.01 0.02 14 6 0.04 0.06 0.04 0.02 -0.25 0.03 0.09 0.07 0.02 15 6 0.00 -0.00 0.00 0.05 -0.08 0.06 -0.01 0.01 0.00 16 6 -0.02 -0.01 0.02 0.01 -0.05 0.03 0.02 -0.01 -0.03 17 6 -0.01 -0.00 0.01 0.02 -0.04 0.01 -0.01 -0.02 -0.03 18 6 0.00 -0.00 -0.01 0.05 -0.06 0.01 -0.00 -0.02 -0.05 19 6 -0.02 0.02 -0.01 0.02 -0.13 0.04 -0.05 -0.00 -0.02 20 6 -0.02 -0.00 -0.02 0.06 -0.05 0.06 -0.05 -0.01 -0.01 21 6 0.09 0.04 0.00 0.19 -0.12 -0.00 0.34 -0.00 0.12 22 6 0.05 -0.16 -0.16 -0.01 0.03 0.01 -0.00 0.00 0.01 23 6 0.07 -0.07 -0.13 0.05 0.02 -0.04 0.09 -0.00 0.04 24 6 0.02 -0.03 -0.13 -0.03 0.01 -0.02 -0.06 -0.00 -0.01 25 6 0.02 0.15 -0.11 -0.00 -0.03 0.00 -0.02 0.01 -0.00 26 6 0.02 0.17 -0.09 0.02 -0.02 0.03 0.03 0.00 0.00 27 6 0.01 0.04 -0.03 0.01 0.01 0.02 0.02 -0.00 0.00 28 6 -0.05 0.00 0.16 -0.02 0.01 -0.00 -0.03 -0.01 -0.02 29 6 -0.05 0.03 0.17 0.01 -0.01 -0.01 0.01 0.00 0.00 30 6 -0.02 0.15 0.09 0.02 -0.03 0.01 0.03 0.01 0.01 31 6 -0.07 -0.03 0.22 -0.03 0.02 -0.00 -0.04 -0.01 -0.02 32 1 0.03 0.02 0.04 0.04 -0.14 -0.06 0.08 0.02 0.09 33 1 -0.03 -0.01 0.00 -0.07 0.18 0.20 -0.11 -0.01 0.03 34 1 -0.03 -0.02 0.01 0.01 -0.05 0.04 0.05 -0.01 -0.06 35 1 0.02 -0.02 -0.04 0.07 -0.04 0.01 0.03 -0.03 -0.10 36 1 0.09 0.02 0.16 0.46 -0.11 -0.11 0.67 -0.02 0.22 37 1 0.11 -0.05 -0.09 0.12 0.01 -0.04 0.24 -0.00 0.07 38 1 0.03 0.17 -0.13 0.02 -0.02 0.05 0.04 0.01 0.00 39 1 0.05 -0.10 -0.13 0.01 0.02 0.03 0.04 0.00 0.01 40 1 -0.06 0.02 0.21 0.02 -0.00 -0.03 0.02 0.00 0.01 41 1 -0.05 0.29 0.20 0.04 -0.04 0.00 0.07 0.01 0.01 42 1 0.06 -0.00 -0.01 -0.21 -0.06 0.18 0.19 -0.05 0.05 43 1 0.02 -0.01 -0.00 0.10 -0.07 -0.09 0.03 -0.12 -0.04 25 26 27 A A A Frequencies -- 375.4269 393.9693 400.3704 Red. masses -- 7.7816 3.0438 2.9484 Frc consts -- 0.6462 0.2784 0.2785 IR Inten -- 2.6511 25.1734 3.2360 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.00 0.01 -0.00 -0.01 -0.01 -0.00 0.01 -0.01 2 9 0.05 -0.01 -0.20 -0.06 0.09 -0.05 0.05 -0.11 0.05 3 9 -0.06 0.05 0.20 0.04 0.06 -0.00 0.01 -0.02 0.01 4 8 -0.00 0.04 -0.01 -0.07 0.06 -0.08 -0.02 -0.11 0.08 5 1 -0.01 0.06 0.07 -0.10 0.10 0.24 -0.00 -0.11 -0.19 6 7 0.01 0.00 0.01 -0.00 0.02 -0.05 -0.01 0.02 -0.02 7 7 -0.02 0.00 0.00 0.01 -0.05 0.07 0.01 -0.03 0.06 8 7 -0.03 0.00 -0.00 0.03 -0.09 0.03 0.03 -0.05 0.03 9 7 -0.01 0.00 -0.01 0.00 -0.01 0.00 -0.04 0.02 -0.01 10 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.02 -0.00 0.00 11 6 0.00 0.00 0.01 -0.02 0.03 0.02 -0.02 0.03 0.03 12 6 -0.02 0.00 0.00 0.03 -0.07 -0.05 0.03 -0.04 -0.02 13 6 0.03 -0.01 0.01 -0.06 0.16 -0.05 -0.09 0.11 -0.05 14 6 0.02 0.02 0.00 -0.02 0.03 0.00 -0.03 -0.09 -0.01 15 6 0.09 0.03 -0.10 -0.02 -0.01 0.04 -0.01 -0.00 -0.02 16 6 -0.11 0.00 0.06 0.06 -0.10 0.01 -0.00 0.09 -0.07 17 6 -0.23 -0.05 0.11 0.05 -0.11 0.01 -0.04 0.10 -0.03 18 6 -0.25 -0.05 0.23 0.05 -0.12 0.06 -0.06 0.11 -0.02 19 6 0.26 -0.08 -0.24 0.04 -0.08 0.02 0.02 0.04 -0.02 20 6 0.28 0.01 -0.19 0.02 -0.01 0.06 0.02 -0.00 -0.04 21 6 0.04 0.01 0.01 -0.01 0.02 0.01 0.12 -0.05 0.02 22 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.01 23 6 0.01 0.00 0.01 0.00 -0.01 0.00 0.03 0.01 -0.00 24 6 -0.01 0.00 -0.00 0.01 -0.01 0.00 -0.04 0.01 -0.01 25 6 -0.00 -0.01 0.00 0.00 0.01 -0.01 -0.02 -0.01 -0.00 26 6 0.00 -0.01 0.01 0.00 0.01 -0.01 -0.01 -0.01 0.01 27 6 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.03 0.00 0.02 28 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.02 0.00 -0.01 29 6 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.01 30 6 0.00 -0.01 0.00 -0.00 0.01 -0.00 0.03 -0.01 0.01 31 6 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.03 0.01 -0.01 32 1 0.02 0.00 0.01 -0.05 0.10 0.05 -0.05 0.07 0.04 33 1 -0.03 0.00 0.01 0.06 -0.11 -0.12 0.04 -0.07 -0.06 34 1 -0.09 0.00 0.12 0.15 -0.10 0.05 -0.05 0.09 -0.14 35 1 -0.42 0.02 0.47 0.02 -0.14 0.08 -0.05 0.17 0.01 36 1 0.05 0.01 0.02 -0.01 0.02 0.03 0.28 -0.05 0.01 37 1 0.03 0.00 0.02 -0.00 -0.01 -0.01 0.09 0.01 0.02 38 1 0.00 -0.01 0.01 -0.00 0.01 -0.02 -0.02 -0.01 0.01 39 1 0.00 0.00 0.01 -0.00 -0.01 -0.02 0.07 0.01 0.03 40 1 0.00 -0.00 -0.01 -0.01 0.00 0.01 -0.00 -0.00 -0.02 41 1 0.01 -0.01 -0.00 -0.01 0.02 0.00 0.07 -0.01 0.01 42 1 0.06 -0.01 0.02 -0.32 0.27 -0.40 -0.41 0.23 -0.35 43 1 0.02 -0.04 -0.02 0.09 0.53 0.15 0.10 0.49 0.12 28 29 30 A A A Frequencies -- 405.7651 444.9833 449.8982 Red. masses -- 2.9336 8.6168 5.9868 Frc consts -- 0.2846 1.0053 0.7140 IR Inten -- 0.0043 242.6118 63.5030 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 0.00 0.05 -0.07 -0.01 0.06 -0.06 2 9 -0.00 0.01 -0.00 -0.17 -0.19 -0.13 0.09 0.10 0.08 3 9 -0.00 0.00 -0.00 0.21 0.10 0.14 -0.11 -0.04 -0.09 4 8 0.00 0.01 -0.01 0.09 -0.01 -0.01 -0.00 -0.03 -0.07 5 1 0.00 0.01 0.02 0.12 -0.18 0.15 0.02 -0.03 -0.50 6 7 0.00 -0.00 0.00 -0.01 -0.01 -0.02 -0.01 -0.01 -0.03 7 7 0.00 0.00 -0.01 0.04 0.01 -0.03 0.03 -0.00 -0.03 8 7 -0.00 0.00 -0.00 0.03 0.02 -0.01 0.02 0.00 -0.01 9 7 0.00 -0.00 0.00 -0.01 -0.08 0.12 0.01 -0.10 0.18 10 7 0.00 0.00 -0.00 0.03 0.02 -0.04 0.07 0.02 -0.05 11 6 0.00 -0.00 -0.00 -0.00 -0.01 -0.03 -0.00 -0.01 -0.03 12 6 -0.00 0.00 0.00 0.03 0.01 -0.01 0.03 0.00 -0.02 13 6 0.01 -0.01 0.00 -0.03 -0.05 0.02 -0.02 -0.01 0.02 14 6 -0.00 0.01 -0.00 -0.06 0.00 0.06 -0.04 -0.02 0.04 15 6 0.00 0.00 0.00 -0.09 0.08 0.06 -0.01 -0.05 0.04 16 6 0.00 -0.01 0.01 -0.02 0.15 -0.13 0.06 -0.06 0.01 17 6 0.00 -0.01 0.00 -0.12 -0.02 -0.23 0.05 0.03 0.11 18 6 0.01 -0.01 0.00 -0.03 0.01 -0.07 -0.03 0.01 0.06 19 6 -0.00 -0.00 0.00 0.01 -0.20 0.08 0.06 0.07 -0.10 20 6 -0.00 0.00 0.00 0.07 0.08 0.22 -0.04 -0.06 -0.10 21 6 -0.02 0.01 -0.00 -0.03 0.01 0.09 -0.07 -0.02 0.09 22 6 0.01 -0.00 0.00 -0.01 0.01 0.10 0.02 0.01 0.13 23 6 -0.01 -0.00 -0.00 0.04 -0.12 0.01 0.08 -0.14 0.01 24 6 -0.00 -0.00 0.00 -0.02 -0.12 0.07 -0.06 -0.13 0.09 25 6 0.01 0.00 0.00 -0.05 0.10 -0.02 -0.15 0.11 -0.02 26 6 -0.20 -0.01 -0.05 0.01 0.09 -0.06 0.01 0.09 -0.05 27 6 0.20 0.02 0.05 0.04 0.00 -0.04 0.09 0.00 -0.02 28 6 0.00 -0.00 -0.00 -0.01 -0.02 -0.01 -0.04 -0.03 -0.04 29 6 -0.20 -0.02 -0.05 0.01 0.06 0.05 0.06 0.08 0.07 30 6 0.20 0.02 0.05 -0.01 0.13 0.00 -0.02 0.15 0.01 31 6 -0.00 -0.00 -0.00 -0.04 -0.10 -0.01 -0.12 -0.13 -0.05 32 1 0.00 -0.01 -0.01 -0.02 -0.03 -0.04 -0.02 -0.01 -0.04 33 1 -0.00 0.01 0.00 0.05 0.02 0.01 0.04 0.00 -0.02 34 1 0.00 -0.01 0.01 0.05 0.15 -0.04 0.06 -0.06 -0.12 35 1 0.00 -0.02 -0.00 0.05 0.25 0.02 -0.11 -0.09 0.07 36 1 -0.05 0.01 -0.01 -0.04 0.01 0.08 -0.10 -0.01 0.04 37 1 0.02 -0.01 0.00 0.09 -0.20 -0.09 0.16 -0.23 -0.10 38 1 -0.46 -0.04 -0.12 0.06 0.11 -0.14 0.11 0.12 -0.13 39 1 0.42 0.03 0.10 0.08 -0.03 -0.06 0.21 -0.01 -0.02 40 1 -0.45 -0.04 -0.11 0.04 0.05 0.14 0.16 0.07 0.20 41 1 0.42 0.04 0.11 0.01 0.17 0.04 0.06 0.19 0.05 42 1 0.04 -0.02 0.03 0.10 -0.10 0.15 -0.02 -0.01 0.03 43 1 -0.01 -0.05 -0.01 -0.13 -0.20 -0.03 -0.01 -0.02 0.00 31 32 33 A A A Frequencies -- 461.0517 483.5739 489.4784 Red. masses -- 5.5869 5.0775 1.2044 Frc consts -- 0.6997 0.6996 0.1700 IR Inten -- 0.6927 13.8544 24.4471 Atom AN X Y Z X Y Z X Y Z 1 16 0.06 0.03 -0.03 -0.00 0.02 -0.01 -0.02 0.01 -0.01 2 9 0.02 0.01 0.03 0.02 -0.02 0.00 0.02 0.01 0.03 3 9 -0.04 -0.04 -0.03 -0.03 0.01 0.03 -0.02 -0.03 -0.01 4 8 -0.00 -0.03 -0.03 -0.06 0.02 -0.03 0.03 -0.02 -0.01 5 1 -0.01 -0.03 0.08 -0.09 0.11 0.28 -0.01 -0.11 0.97 6 7 -0.00 -0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00 0.01 7 7 0.01 0.00 -0.00 -0.03 -0.01 0.00 0.00 0.00 -0.00 8 7 0.01 0.00 -0.00 -0.02 -0.01 -0.00 0.00 0.01 -0.00 9 7 -0.11 -0.05 0.06 -0.02 -0.05 0.06 0.00 -0.01 -0.00 10 7 -0.10 0.00 -0.06 0.00 0.00 -0.03 0.00 0.01 0.02 11 6 -0.00 -0.00 -0.01 0.01 0.01 0.01 -0.00 -0.00 0.00 12 6 0.01 0.00 -0.00 -0.02 -0.01 -0.01 0.00 0.00 0.01 13 6 -0.00 -0.00 0.00 0.05 0.05 0.00 -0.01 -0.01 -0.00 14 6 0.01 -0.03 0.05 0.05 -0.01 -0.00 0.00 -0.02 0.01 15 6 -0.03 -0.01 0.05 0.23 -0.05 -0.21 -0.02 0.01 0.00 16 6 0.04 0.02 -0.04 -0.15 0.01 0.11 0.02 0.01 -0.01 17 6 0.01 0.04 0.00 -0.02 0.03 0.00 0.04 0.02 -0.01 18 6 -0.06 0.04 0.01 0.08 0.03 -0.11 -0.03 0.02 -0.00 19 6 0.04 0.01 -0.08 -0.21 -0.04 0.23 0.00 0.01 -0.03 20 6 -0.03 -0.02 -0.02 0.18 -0.07 -0.14 -0.02 0.01 -0.02 21 6 0.07 -0.03 0.08 -0.01 0.01 0.00 0.01 0.01 -0.01 22 6 -0.12 0.00 0.03 -0.00 0.02 0.03 0.01 0.01 -0.00 23 6 -0.14 -0.07 -0.05 -0.01 -0.07 0.01 0.02 -0.02 0.00 24 6 0.06 -0.07 0.07 -0.01 -0.07 0.05 0.01 -0.02 -0.01 25 6 0.28 0.08 0.07 0.01 0.04 0.02 -0.01 -0.00 -0.02 26 6 0.02 0.05 -0.02 0.01 0.03 -0.01 -0.00 0.01 -0.02 27 6 -0.17 -0.01 -0.07 -0.01 0.00 -0.01 0.02 0.01 -0.01 28 6 0.10 -0.00 0.01 0.01 -0.01 -0.01 -0.01 0.00 0.01 29 6 -0.18 0.03 -0.02 -0.02 0.03 0.01 0.01 -0.00 0.00 30 6 0.01 0.08 0.01 -0.00 0.06 0.01 -0.00 -0.00 -0.01 31 6 0.28 -0.04 0.07 0.02 -0.05 -0.00 -0.03 -0.00 0.01 32 1 -0.01 -0.00 -0.01 0.02 0.02 0.01 -0.00 -0.01 -0.00 33 1 0.01 0.00 0.00 -0.04 -0.01 -0.02 0.00 0.01 0.01 34 1 0.06 0.02 -0.09 -0.44 0.01 0.28 -0.00 0.01 0.09 35 1 -0.12 0.03 0.07 0.22 0.06 -0.24 -0.10 0.01 0.06 36 1 0.18 -0.03 0.07 -0.06 0.02 -0.03 -0.01 0.01 -0.04 37 1 -0.20 -0.12 -0.14 0.01 -0.11 -0.05 0.04 -0.02 -0.00 38 1 -0.13 0.04 -0.11 0.00 0.04 -0.05 0.01 0.01 -0.01 39 1 -0.41 -0.05 -0.14 -0.03 -0.01 -0.02 0.03 -0.00 -0.01 40 1 -0.44 -0.00 -0.03 -0.04 0.02 0.05 0.03 -0.00 -0.00 41 1 -0.16 0.08 -0.02 -0.02 0.06 0.01 0.00 0.01 -0.00 42 1 -0.05 0.01 -0.02 -0.08 0.10 -0.13 -0.03 -0.01 0.01 43 1 0.04 0.04 0.00 0.17 0.20 0.03 -0.01 -0.01 -0.00 34 35 36 A A A Frequencies -- 536.6251 543.4818 558.1562 Red. masses -- 6.1913 7.3590 6.2993 Frc consts -- 1.0504 1.2807 1.1563 IR Inten -- 599.3672 48.4473 2.6092 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.01 -0.04 -0.03 0.13 0.13 -0.07 -0.03 -0.01 2 9 -0.06 0.03 -0.06 -0.02 0.01 -0.02 0.03 -0.00 0.04 3 9 0.09 -0.04 0.09 0.04 -0.02 0.04 -0.02 0.05 -0.01 4 8 0.06 -0.10 0.07 0.02 -0.04 0.02 0.06 0.03 -0.02 5 1 0.10 -0.28 0.06 0.05 -0.10 -0.38 0.10 -0.16 -0.02 6 7 -0.02 -0.00 0.00 -0.01 -0.00 -0.00 -0.02 -0.01 -0.01 7 7 0.03 0.01 0.00 0.02 0.00 -0.00 0.04 0.00 -0.00 8 7 0.01 0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.00 9 7 -0.00 -0.02 0.01 -0.01 -0.05 0.04 -0.14 0.01 -0.03 10 7 0.02 -0.04 -0.11 -0.07 0.12 0.23 -0.10 -0.01 -0.01 11 6 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 12 6 0.02 0.01 0.01 0.01 0.00 0.00 0.04 0.00 0.00 13 6 -0.12 -0.04 -0.03 -0.05 -0.01 -0.01 -0.15 -0.03 -0.02 14 6 -0.10 -0.03 -0.07 -0.05 -0.02 -0.02 -0.13 0.06 -0.05 15 6 -0.00 0.17 -0.11 0.01 0.07 -0.05 -0.04 -0.04 -0.03 16 6 0.04 -0.07 0.07 0.01 -0.03 0.04 -0.02 -0.04 -0.03 17 6 0.04 -0.15 0.02 0.02 -0.07 0.01 0.03 0.01 0.01 18 6 0.06 -0.15 0.04 0.03 -0.07 0.01 0.04 0.01 0.05 19 6 -0.14 0.30 -0.03 -0.07 0.13 -0.00 0.02 -0.02 0.07 20 6 -0.00 0.23 -0.12 0.01 0.09 -0.06 0.07 -0.05 -0.02 21 6 0.06 -0.07 -0.02 0.02 -0.03 0.01 0.01 0.08 0.01 22 6 -0.01 -0.02 -0.01 -0.03 0.02 0.03 0.37 0.03 0.09 23 6 0.01 0.01 -0.03 -0.02 -0.13 0.05 0.11 0.00 0.03 24 6 -0.03 0.02 0.04 0.00 -0.12 -0.06 -0.16 0.01 -0.05 25 6 -0.02 0.03 0.09 0.06 -0.07 -0.20 -0.04 -0.00 -0.02 26 6 -0.01 -0.00 0.09 0.06 0.02 -0.21 0.11 0.01 0.02 27 6 -0.03 -0.02 0.08 0.04 0.06 -0.21 -0.09 -0.02 -0.02 28 6 0.01 -0.01 -0.03 -0.03 0.04 0.06 -0.14 -0.02 -0.03 29 6 -0.03 0.06 0.05 0.03 -0.11 -0.12 -0.08 -0.02 -0.02 30 6 -0.01 0.06 0.06 0.06 -0.10 -0.15 0.10 0.00 0.02 31 6 0.04 -0.03 -0.09 -0.04 -0.01 0.26 0.27 0.06 0.06 32 1 -0.02 -0.01 -0.01 -0.01 -0.00 -0.01 -0.03 -0.01 -0.02 33 1 0.05 0.01 0.02 0.03 0.00 0.00 0.07 0.00 0.01 34 1 0.13 -0.08 0.30 0.05 -0.03 0.10 -0.09 -0.04 -0.00 35 1 0.02 -0.39 -0.12 0.02 -0.18 -0.06 0.05 0.03 0.05 36 1 0.27 -0.07 0.00 0.15 -0.03 0.02 -0.24 0.09 -0.04 37 1 0.08 -0.01 -0.04 0.01 -0.16 0.01 0.25 0.02 0.09 38 1 -0.01 0.00 0.05 0.05 0.01 -0.13 0.30 0.02 0.07 39 1 -0.06 0.04 0.12 0.07 -0.07 -0.31 0.02 -0.01 0.00 40 1 -0.05 0.05 0.12 0.06 -0.07 -0.29 0.04 -0.01 0.01 41 1 -0.01 0.04 0.04 0.04 -0.06 -0.11 0.29 0.03 0.07 42 1 -0.13 -0.04 0.02 -0.06 -0.01 0.01 0.00 -0.09 0.11 43 1 -0.16 -0.06 -0.01 -0.07 -0.02 -0.00 -0.32 -0.18 -0.01 37 38 39 A A A Frequencies -- 568.1597 569.8323 580.3895 Red. masses -- 3.7922 6.6012 3.6080 Frc consts -- 0.7212 1.2629 0.7161 IR Inten -- 39.6712 3.0812 46.9874 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.03 0.00 -0.00 0.05 -0.00 0.02 0.01 -0.00 2 9 -0.01 -0.00 0.06 -0.00 0.01 -0.03 -0.03 0.01 0.00 3 9 -0.04 0.03 0.01 0.02 -0.02 0.01 -0.00 -0.03 0.01 4 8 0.05 0.04 -0.02 -0.03 -0.03 0.01 -0.03 -0.01 0.01 5 1 0.10 -0.12 -0.21 -0.05 0.05 0.06 -0.05 0.09 -0.08 6 7 -0.02 -0.01 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 7 7 0.04 -0.00 -0.00 -0.02 -0.00 -0.00 -0.02 -0.00 -0.00 8 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 9 7 0.02 0.01 0.01 0.01 -0.04 0.02 0.10 0.00 0.01 10 7 0.03 -0.03 0.03 -0.02 -0.12 0.07 -0.07 -0.00 -0.03 11 6 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 12 6 0.04 0.00 -0.00 -0.01 -0.00 -0.00 -0.02 -0.00 -0.00 13 6 -0.12 -0.02 -0.01 0.06 0.01 0.01 0.08 0.02 0.01 14 6 -0.10 0.05 0.01 0.05 -0.03 0.02 0.07 -0.03 0.03 15 6 -0.07 -0.03 0.04 0.04 0.03 -0.01 -0.01 0.02 0.06 16 6 -0.07 -0.01 0.02 0.03 0.02 0.01 -0.03 0.04 0.05 17 6 0.21 0.01 -0.18 -0.08 -0.01 0.07 0.12 -0.01 -0.12 18 6 -0.01 0.01 0.06 -0.01 -0.01 -0.04 -0.05 -0.00 -0.00 19 6 -0.02 -0.03 0.07 -0.02 0.02 -0.04 -0.02 -0.01 -0.03 20 6 0.14 -0.05 -0.11 -0.05 0.03 0.03 0.01 0.02 -0.03 21 6 0.05 0.05 0.06 -0.03 -0.04 -0.00 -0.02 -0.04 -0.01 22 6 -0.10 0.01 -0.02 0.00 -0.02 0.02 -0.15 -0.02 -0.04 23 6 -0.03 0.01 -0.01 0.01 -0.05 0.01 0.00 0.01 0.00 24 6 0.03 0.01 0.00 -0.01 -0.04 0.01 0.02 0.00 0.00 25 6 0.04 0.03 -0.01 -0.02 0.11 -0.06 -0.16 -0.02 -0.03 26 6 -0.03 0.02 -0.02 0.01 0.11 -0.04 0.03 -0.01 0.02 27 6 0.02 -0.05 0.02 -0.01 -0.19 0.09 -0.01 0.01 -0.00 28 6 0.06 -0.03 0.03 -0.04 -0.15 0.05 -0.20 -0.01 -0.05 29 6 0.02 -0.06 0.01 0.00 -0.23 0.03 -0.02 0.01 -0.00 30 6 -0.03 0.01 -0.02 0.02 0.09 -0.06 0.05 -0.00 0.02 31 6 -0.09 0.12 -0.06 0.04 0.49 -0.15 0.22 -0.01 0.06 32 1 -0.03 -0.01 -0.02 0.01 0.00 0.00 0.01 0.00 0.01 33 1 0.08 0.00 0.01 -0.03 -0.00 -0.01 -0.05 -0.00 -0.01 34 1 -0.38 -0.02 0.20 0.15 0.02 -0.05 -0.16 0.04 0.15 35 1 -0.30 -0.00 0.38 0.10 -0.02 -0.17 -0.26 -0.04 0.21 36 1 0.28 0.04 0.14 -0.10 -0.04 -0.02 0.08 -0.05 0.01 37 1 -0.03 0.03 0.01 0.01 -0.09 -0.04 -0.07 0.02 -0.01 38 1 -0.11 0.02 -0.08 0.12 0.15 -0.21 0.39 0.02 0.11 39 1 -0.04 -0.09 -0.03 0.08 -0.34 -0.02 0.32 0.05 0.09 40 1 -0.06 -0.07 0.02 0.01 -0.25 0.21 0.30 0.04 0.07 41 1 -0.13 0.04 -0.02 0.04 0.24 0.07 0.39 0.02 0.09 42 1 0.01 -0.07 0.10 -0.02 0.04 -0.05 0.02 0.04 -0.05 43 1 -0.25 -0.15 -0.01 0.14 0.09 0.01 0.16 0.09 0.01 40 41 42 A A A Frequencies -- 593.1254 601.2015 636.7290 Red. masses -- 3.8854 7.6842 8.6732 Frc consts -- 0.8053 1.6364 2.0718 IR Inten -- 49.8950 59.9703 865.1938 Atom AN X Y Z X Y Z X Y Z 1 16 -0.04 0.05 -0.01 -0.02 0.11 0.09 0.01 -0.14 -0.06 2 9 -0.05 0.01 -0.00 -0.02 -0.12 -0.01 -0.10 -0.17 -0.11 3 9 0.01 -0.03 0.02 -0.05 0.09 -0.07 -0.05 0.04 -0.07 4 8 -0.06 -0.04 0.02 -0.01 0.05 0.06 -0.03 -0.04 -0.07 5 1 -0.09 0.16 -0.21 -0.02 0.10 0.14 -0.07 0.08 0.23 6 7 0.02 0.01 0.02 0.01 0.02 0.05 0.04 -0.01 -0.03 7 7 -0.05 0.00 0.00 -0.06 0.01 0.04 -0.04 -0.01 -0.04 8 7 0.01 -0.00 -0.00 0.03 -0.01 -0.01 0.03 0.01 0.02 9 7 -0.08 -0.03 -0.05 0.04 -0.18 -0.04 -0.05 0.17 0.15 10 7 0.03 -0.00 -0.01 0.01 -0.02 -0.06 -0.02 0.01 0.07 11 6 0.01 0.01 0.02 0.00 0.02 0.05 0.02 -0.01 -0.03 12 6 -0.05 -0.00 0.00 -0.06 -0.01 0.03 -0.04 0.00 -0.04 13 6 0.13 0.02 0.00 0.05 -0.01 -0.09 0.14 0.03 0.11 14 6 0.11 -0.04 -0.00 0.05 0.04 -0.20 0.06 -0.05 0.12 15 6 -0.01 0.03 0.08 -0.08 -0.09 -0.11 -0.01 -0.06 -0.02 16 6 -0.04 0.05 0.08 -0.12 -0.13 -0.10 -0.06 -0.09 -0.06 17 6 0.17 -0.02 -0.17 0.01 -0.01 -0.07 -0.03 -0.04 -0.08 18 6 -0.06 -0.02 0.01 0.15 0.06 0.20 0.15 0.06 0.19 19 6 -0.01 0.02 -0.06 0.20 0.19 0.08 0.11 0.37 0.09 20 6 -0.02 0.05 -0.01 -0.08 -0.04 0.11 -0.03 0.00 -0.02 21 6 -0.05 -0.05 -0.06 0.09 0.07 -0.19 -0.06 -0.02 0.15 22 6 0.24 -0.04 0.05 -0.03 0.01 -0.16 -0.01 0.09 0.20 23 6 0.03 -0.01 0.02 -0.02 -0.14 0.06 0.03 0.08 -0.08 24 6 -0.05 -0.02 -0.01 0.00 -0.12 0.03 -0.01 0.08 0.03 25 6 0.07 0.01 0.02 -0.02 0.03 0.02 0.01 -0.02 -0.01 26 6 0.00 0.00 0.01 -0.02 0.05 0.06 0.03 -0.07 -0.10 27 6 -0.01 -0.00 0.01 -0.02 -0.01 0.08 0.03 -0.00 -0.12 28 6 0.09 0.01 0.02 -0.01 -0.02 -0.00 0.00 0.01 -0.00 29 6 -0.01 0.00 0.00 -0.01 0.01 0.03 0.00 0.01 -0.01 30 6 -0.01 0.00 0.00 -0.00 0.05 0.00 0.00 -0.03 0.01 31 6 -0.07 -0.02 -0.02 0.02 -0.04 -0.04 -0.02 0.09 0.03 32 1 0.03 0.01 0.02 0.02 0.01 0.06 0.02 -0.00 -0.03 33 1 -0.11 -0.00 -0.01 -0.13 0.00 0.04 -0.13 -0.01 -0.08 34 1 -0.20 0.05 0.20 -0.19 -0.13 -0.10 -0.14 -0.09 0.00 35 1 -0.34 -0.08 0.27 0.09 0.15 0.34 0.16 0.10 0.20 36 1 -0.38 -0.04 -0.15 0.25 0.06 -0.14 -0.13 -0.01 0.03 37 1 0.07 -0.03 -0.00 0.02 -0.23 -0.05 -0.01 0.15 0.01 38 1 -0.17 -0.01 -0.03 0.01 0.06 0.03 0.03 -0.07 -0.10 39 1 -0.19 -0.01 -0.03 0.00 0.00 0.09 0.03 -0.03 -0.15 40 1 -0.17 -0.01 -0.03 0.00 -0.00 0.09 0.01 0.01 -0.06 41 1 -0.16 -0.01 -0.04 0.01 0.07 0.02 -0.00 -0.03 0.01 42 1 0.02 0.06 -0.09 0.12 -0.03 -0.05 0.02 0.08 0.00 43 1 0.24 0.13 0.01 -0.05 -0.07 -0.06 0.30 0.14 0.08 43 44 45 A A A Frequencies -- 657.5326 667.8311 670.1065 Red. masses -- 7.5017 4.8220 4.7709 Frc consts -- 1.9109 1.2671 1.2622 IR Inten -- 0.7007 140.2808 33.3358 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.09 0.01 -0.00 -0.09 0.02 -0.01 -0.10 0.02 2 9 0.01 0.00 0.01 0.03 0.05 0.04 0.00 0.01 0.00 3 9 -0.01 0.00 -0.01 0.04 -0.00 0.03 0.03 -0.01 0.01 4 8 0.01 0.04 0.02 0.01 -0.05 -0.00 -0.01 -0.06 -0.02 5 1 0.01 0.02 0.07 0.03 -0.12 -0.13 -0.02 0.02 -0.19 6 7 -0.01 0.00 -0.00 0.13 -0.00 0.02 -0.11 0.01 0.03 7 7 0.01 -0.00 0.01 -0.16 -0.01 -0.05 0.10 0.02 0.06 8 7 -0.02 -0.00 -0.00 0.26 0.01 0.06 -0.18 -0.01 -0.06 9 7 0.04 -0.08 -0.04 0.00 0.02 0.07 -0.11 0.02 0.05 10 7 0.00 -0.06 0.00 0.00 -0.01 0.01 -0.00 -0.01 0.01 11 6 -0.00 0.00 0.00 0.01 -0.00 -0.01 -0.01 0.01 0.04 12 6 0.02 -0.00 0.00 -0.19 -0.00 -0.05 0.13 0.00 0.07 13 6 -0.01 0.01 -0.01 -0.03 -0.00 0.02 0.01 -0.04 -0.10 14 6 -0.01 0.03 -0.01 -0.04 -0.02 -0.07 0.06 -0.05 -0.04 15 6 -0.01 -0.00 -0.00 0.02 0.01 -0.04 0.08 0.00 -0.05 16 6 0.00 -0.00 -0.01 -0.01 0.01 0.02 -0.03 0.02 0.04 17 6 -0.01 0.01 0.01 0.03 0.00 0.00 0.04 -0.01 -0.03 18 6 0.01 0.00 -0.00 -0.05 -0.03 -0.04 -0.04 -0.01 -0.00 19 6 -0.00 -0.03 0.02 -0.01 -0.08 -0.06 0.02 -0.01 -0.06 20 6 0.02 -0.01 -0.01 -0.05 0.03 0.05 -0.10 0.03 0.08 21 6 -0.00 -0.09 0.01 0.03 0.16 -0.07 0.03 0.18 -0.08 22 6 -0.01 -0.13 -0.03 -0.02 0.19 -0.02 0.04 0.21 0.00 23 6 0.00 -0.04 0.02 0.00 -0.06 0.01 -0.01 -0.07 0.00 24 6 -0.03 -0.01 -0.02 -0.03 -0.05 0.01 0.14 -0.05 0.06 25 6 0.00 -0.08 0.03 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 26 6 0.07 -0.27 -0.18 0.02 -0.03 -0.04 -0.03 -0.03 -0.06 27 6 0.06 0.04 -0.29 0.01 0.00 -0.06 0.04 0.00 -0.05 28 6 0.01 0.07 -0.02 0.01 0.01 0.00 -0.04 0.00 -0.01 29 6 -0.08 0.23 0.21 -0.02 0.03 0.03 0.01 0.04 0.04 30 6 -0.07 -0.08 0.34 -0.00 0.00 0.05 -0.04 0.00 0.04 31 6 0.00 0.24 -0.11 -0.00 0.05 -0.02 0.00 0.05 -0.02 32 1 -0.00 0.00 0.00 -0.04 -0.01 -0.03 0.04 0.00 0.05 33 1 0.06 -0.00 0.01 -0.67 -0.02 -0.16 0.47 0.03 0.18 34 1 0.01 -0.00 -0.02 -0.03 0.01 0.04 -0.09 0.02 0.07 35 1 0.02 0.02 -0.01 -0.09 -0.07 -0.03 -0.09 -0.04 0.03 36 1 -0.02 -0.10 0.13 0.21 0.18 -0.19 -0.01 0.21 -0.30 37 1 0.08 -0.10 -0.06 0.05 -0.05 0.03 -0.35 -0.06 -0.07 38 1 0.03 -0.29 -0.09 0.00 -0.03 -0.04 0.07 -0.02 -0.04 39 1 0.02 0.10 -0.25 -0.02 -0.01 -0.07 0.16 0.01 -0.03 40 1 -0.09 0.24 0.15 -0.05 0.03 0.03 0.12 0.05 0.07 41 1 -0.08 -0.13 0.30 -0.02 0.00 0.05 0.02 0.01 0.06 42 1 0.04 -0.01 0.02 -0.09 0.01 0.06 -0.06 -0.01 -0.16 43 1 -0.06 -0.05 -0.02 -0.09 0.04 0.12 0.12 0.03 -0.13 46 47 48 A A A Frequencies -- 675.1750 697.2615 698.2379 Red. masses -- 3.6048 4.3624 4.4436 Frc consts -- 0.9682 1.2496 1.2764 IR Inten -- 10.5897 63.2892 1.7944 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.03 -0.00 0.01 0.02 -0.02 0.01 0.02 -0.02 2 9 -0.00 -0.01 -0.00 0.02 0.01 0.02 0.02 0.02 0.02 3 9 -0.01 0.00 0.00 0.02 0.00 -0.02 0.02 0.00 -0.02 4 8 0.00 0.01 0.00 0.01 0.03 0.01 0.01 0.03 0.01 5 1 0.01 -0.01 -0.01 0.02 -0.02 -0.01 0.03 -0.04 -0.02 6 7 0.05 -0.00 0.01 0.20 0.00 0.03 -0.18 -0.02 -0.08 7 7 -0.04 -0.00 -0.01 0.18 0.00 0.02 -0.18 -0.02 -0.06 8 7 0.09 0.00 0.02 -0.06 0.00 -0.00 0.08 0.01 0.04 9 7 -0.19 -0.03 -0.07 -0.03 0.01 -0.01 -0.04 0.01 -0.01 10 7 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 0.01 11 6 -0.00 -0.00 -0.00 -0.20 -0.01 -0.06 0.21 -0.00 0.02 12 6 -0.06 -0.00 -0.02 -0.08 0.00 -0.03 0.08 0.01 -0.01 13 6 -0.02 0.00 0.00 -0.06 0.00 0.04 -0.06 0.02 0.07 14 6 -0.02 0.01 -0.01 -0.04 0.03 0.01 -0.06 0.03 0.00 15 6 -0.07 0.00 0.06 0.15 -0.01 -0.18 0.14 -0.01 -0.18 16 6 0.02 -0.01 -0.02 -0.05 -0.01 0.02 -0.05 -0.02 0.02 17 6 -0.02 -0.00 0.02 0.05 0.00 -0.04 0.05 0.00 -0.04 18 6 0.03 0.00 -0.01 -0.04 -0.01 0.05 -0.05 -0.01 0.04 19 6 -0.03 0.02 0.04 0.07 -0.03 -0.06 0.06 -0.04 -0.06 20 6 0.07 -0.01 -0.07 -0.15 0.02 0.15 -0.14 0.02 0.14 21 6 0.04 -0.03 0.03 0.01 -0.08 0.06 0.01 -0.08 0.06 22 6 0.09 -0.05 0.01 0.01 -0.08 0.04 0.01 -0.08 0.04 23 6 -0.04 0.00 -0.01 -0.01 0.04 -0.01 -0.01 0.04 -0.00 24 6 0.30 0.01 0.08 0.04 0.03 0.02 0.05 0.03 0.02 25 6 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.00 0.01 26 6 -0.09 -0.01 -0.02 -0.02 -0.01 -0.00 -0.02 -0.01 -0.01 27 6 0.06 0.01 0.02 0.01 -0.00 0.00 0.01 -0.00 0.00 28 6 -0.09 -0.01 -0.02 -0.02 -0.00 -0.01 -0.02 -0.00 -0.01 29 6 0.05 0.01 0.02 0.01 -0.01 -0.01 0.02 -0.01 -0.01 30 6 -0.08 -0.01 -0.01 -0.01 -0.00 -0.02 -0.01 -0.00 -0.02 31 6 0.01 0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 0.01 32 1 -0.03 -0.00 -0.01 -0.63 -0.02 -0.16 0.63 0.02 0.12 33 1 -0.22 -0.01 -0.05 -0.26 -0.01 -0.08 0.23 -0.01 -0.01 34 1 0.10 -0.01 -0.07 -0.33 -0.01 0.21 -0.32 -0.02 0.20 35 1 0.04 0.00 -0.03 0.00 -0.01 -0.00 0.00 -0.01 -0.01 36 1 -0.18 -0.03 0.01 0.03 -0.09 0.17 0.06 -0.10 0.18 37 1 -0.65 -0.01 -0.18 -0.07 0.04 -0.02 -0.09 0.04 -0.02 38 1 0.10 0.01 0.02 0.01 -0.00 -0.00 0.01 -0.00 -0.00 39 1 0.31 0.03 0.08 0.05 0.00 0.01 0.06 0.00 0.01 40 1 0.29 0.03 0.08 0.05 -0.00 -0.01 0.06 -0.00 -0.00 41 1 0.07 0.01 0.02 0.01 -0.01 -0.02 0.01 -0.01 -0.02 42 1 -0.00 -0.01 0.04 -0.04 -0.00 0.03 -0.04 0.01 0.12 43 1 -0.07 -0.02 0.03 -0.07 -0.02 0.03 -0.11 -0.02 0.08 49 50 51 A A A Frequencies -- 743.7391 749.2003 776.0818 Red. masses -- 2.8952 6.3202 6.4760 Frc consts -- 0.9436 2.0901 2.2981 IR Inten -- 10.9457 112.2129 19.2839 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.01 -0.02 0.03 0.06 0.00 -0.00 -0.01 2 9 0.00 0.00 0.01 -0.06 -0.04 -0.08 -0.09 -0.05 -0.11 3 9 0.00 0.00 0.00 -0.06 -0.06 -0.05 -0.17 -0.14 -0.15 4 8 0.00 0.01 0.01 0.00 -0.07 -0.08 0.02 0.03 0.02 5 1 0.00 0.01 0.01 0.01 -0.15 -0.09 0.04 -0.06 -0.04 6 7 -0.00 0.00 0.01 0.02 -0.04 -0.11 -0.01 0.02 0.07 7 7 -0.00 0.00 0.01 0.03 -0.04 -0.08 -0.04 0.04 0.03 8 7 0.01 -0.00 -0.01 -0.07 0.03 0.08 0.11 -0.01 -0.04 9 7 -0.02 0.01 0.00 0.03 -0.11 -0.15 0.01 0.00 0.03 10 7 0.02 0.00 0.01 0.02 -0.02 -0.06 -0.01 0.01 0.03 11 6 -0.00 0.00 0.01 0.02 -0.04 -0.10 -0.01 0.02 0.05 12 6 -0.00 -0.00 0.01 0.03 0.05 -0.08 -0.01 -0.02 0.05 13 6 -0.01 -0.01 -0.03 -0.08 0.03 0.31 -0.14 -0.08 -0.22 14 6 0.00 0.01 -0.01 -0.03 -0.06 0.17 -0.01 0.02 -0.06 15 6 -0.00 -0.00 -0.01 0.13 0.01 0.06 0.20 0.11 0.08 16 6 -0.00 -0.01 -0.01 0.06 0.10 0.07 0.12 0.29 0.15 17 6 0.00 0.00 0.00 -0.02 -0.02 -0.01 -0.02 -0.03 -0.01 18 6 -0.00 -0.00 0.00 0.03 0.01 0.04 0.10 -0.02 0.11 19 6 -0.00 -0.00 -0.00 0.03 0.06 0.02 0.08 -0.05 0.08 20 6 -0.00 0.00 0.00 -0.02 -0.01 0.01 0.02 -0.02 0.05 21 6 0.02 -0.02 0.01 0.01 0.24 0.02 0.01 -0.02 0.00 22 6 -0.02 -0.01 0.00 0.05 0.01 -0.13 -0.02 -0.01 0.00 23 6 0.08 0.01 0.02 0.01 -0.05 0.01 0.00 0.01 0.01 24 6 0.06 0.01 0.02 0.04 -0.03 -0.09 -0.02 0.01 0.02 25 6 -0.21 -0.02 -0.05 -0.02 -0.02 -0.06 -0.00 0.01 0.03 26 6 0.09 -0.00 0.02 0.00 0.06 0.04 0.00 -0.04 -0.01 27 6 -0.12 -0.02 -0.03 -0.03 0.05 0.04 0.01 -0.03 -0.00 28 6 0.22 0.02 0.05 0.03 0.02 0.03 -0.00 -0.01 -0.02 29 6 -0.11 -0.01 -0.04 -0.03 -0.01 0.05 0.01 0.02 -0.02 30 6 0.11 0.01 0.02 0.00 -0.04 0.08 0.00 0.03 -0.03 31 6 -0.07 -0.00 -0.01 0.00 -0.02 -0.05 -0.00 0.01 0.02 32 1 0.00 0.00 0.01 -0.00 -0.01 -0.09 0.02 -0.01 0.04 33 1 -0.02 0.00 0.01 0.11 -0.01 -0.15 -0.19 0.01 0.08 34 1 -0.02 -0.01 0.00 0.08 0.10 0.13 0.26 0.28 0.36 35 1 0.00 -0.00 -0.01 0.05 0.06 0.05 0.16 0.13 0.16 36 1 -0.06 -0.02 0.00 0.17 0.23 0.02 -0.19 -0.02 0.02 37 1 -0.64 0.01 -0.16 -0.13 -0.06 -0.05 0.01 0.01 -0.00 38 1 0.39 0.03 0.08 0.03 0.05 0.14 -0.01 -0.04 -0.05 39 1 -0.22 -0.02 -0.05 -0.05 0.05 0.03 -0.00 -0.02 0.00 40 1 -0.25 -0.02 -0.07 -0.04 -0.01 0.03 -0.00 0.02 -0.01 41 1 0.33 0.02 0.07 0.03 0.02 0.13 -0.01 -0.01 -0.06 42 1 0.01 -0.01 -0.02 -0.28 0.09 0.26 -0.11 -0.09 -0.18 43 1 -0.02 -0.02 -0.03 0.05 0.16 0.32 -0.17 -0.06 -0.18 52 53 54 A A A Frequencies -- 790.2236 798.6672 817.9193 Red. masses -- 6.8159 1.7368 3.0867 Frc consts -- 2.5077 0.6527 1.2167 IR Inten -- 15.4451 65.9486 142.5493 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.01 0.03 0.01 -0.00 0.00 -0.00 0.02 0.00 2 9 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.01 3 9 -0.01 -0.01 -0.01 -0.01 -0.00 -0.00 0.05 0.03 0.03 4 8 0.00 0.04 0.02 -0.00 0.00 0.00 -0.00 -0.05 -0.06 5 1 0.01 0.04 -0.01 0.00 0.00 -0.01 0.01 -0.08 -0.07 6 7 -0.01 0.01 0.03 0.00 -0.00 -0.00 -0.02 0.02 0.06 7 7 -0.01 0.01 0.02 0.00 -0.00 -0.00 -0.02 0.04 0.01 8 7 0.03 -0.01 -0.02 -0.01 0.00 0.00 0.07 -0.01 -0.04 9 7 -0.02 0.16 0.05 -0.04 -0.00 -0.01 0.04 -0.08 -0.06 10 7 0.05 -0.07 -0.18 0.00 0.00 0.01 0.00 -0.00 -0.01 11 6 -0.00 0.01 0.03 0.00 -0.00 -0.00 -0.00 0.02 0.04 12 6 -0.01 -0.02 0.02 0.00 0.00 -0.00 0.01 -0.02 0.04 13 6 0.00 -0.01 -0.10 0.00 0.01 0.01 -0.01 -0.09 -0.16 14 6 -0.01 0.02 -0.02 -0.00 0.00 -0.01 0.01 -0.01 0.12 15 6 0.00 0.01 -0.02 0.00 0.01 0.00 0.03 -0.06 0.02 16 6 0.01 0.01 -0.00 -0.00 0.01 0.01 0.05 -0.06 -0.05 17 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.01 18 6 0.00 -0.01 0.02 0.01 -0.00 -0.00 -0.07 0.02 -0.00 19 6 0.01 -0.01 0.01 0.00 -0.01 0.00 -0.01 0.07 -0.03 20 6 0.00 0.00 0.01 0.00 -0.00 0.00 -0.03 -0.01 -0.01 21 6 -0.01 -0.12 0.03 -0.01 -0.01 -0.02 0.01 0.17 0.15 22 6 -0.02 0.04 0.10 0.04 0.01 0.01 -0.02 -0.08 -0.04 23 6 -0.01 -0.10 -0.05 -0.17 -0.00 -0.04 -0.03 0.05 -0.00 24 6 0.06 -0.05 -0.13 0.12 0.00 0.04 0.01 0.03 -0.01 25 6 0.04 -0.07 -0.19 -0.07 -0.00 -0.01 -0.01 -0.00 -0.01 26 6 -0.02 0.31 0.00 0.01 -0.01 -0.00 0.00 0.01 0.01 27 6 -0.02 0.23 -0.01 -0.04 -0.01 -0.01 -0.01 0.01 0.00 28 6 -0.02 0.04 0.11 0.07 0.00 0.01 0.01 0.00 0.01 29 6 -0.03 -0.19 0.14 -0.04 0.00 -0.01 -0.01 -0.01 0.00 30 6 -0.03 -0.21 0.19 -0.00 0.01 -0.01 -0.00 -0.02 0.01 31 6 0.03 -0.05 -0.13 -0.03 0.00 -0.00 -0.00 -0.00 -0.00 32 1 0.00 0.00 0.02 -0.00 0.00 -0.00 0.01 -0.02 0.02 33 1 -0.06 -0.00 0.04 0.01 -0.00 -0.00 -0.20 0.02 0.07 34 1 -0.06 0.01 0.07 0.04 0.01 -0.01 -0.49 -0.06 0.22 35 1 0.06 0.01 -0.03 -0.01 0.00 0.02 0.11 -0.03 -0.24 36 1 -0.10 -0.12 0.03 0.10 -0.01 0.00 -0.44 0.17 0.17 37 1 0.08 -0.02 0.09 0.86 0.00 0.23 0.19 0.05 0.06 38 1 -0.08 0.27 0.28 0.21 0.01 0.04 0.00 0.00 0.03 39 1 0.01 0.10 -0.13 0.05 -0.00 0.01 -0.00 0.01 0.00 40 1 0.03 -0.17 -0.02 0.09 0.01 0.03 0.02 -0.01 -0.01 41 1 -0.08 0.06 0.42 0.25 0.02 0.05 0.03 -0.01 0.02 42 1 0.07 -0.03 -0.08 0.01 0.00 0.01 -0.10 -0.06 -0.23 43 1 -0.04 -0.05 -0.10 -0.00 -0.00 0.01 0.12 0.04 -0.16 55 56 57 A A A Frequencies -- 845.1073 848.9060 857.2303 Red. masses -- 1.5746 1.3614 1.5886 Frc consts -- 0.6626 0.5780 0.6878 IR Inten -- 41.0074 10.4540 140.5278 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.01 2 9 -0.01 -0.00 0.01 0.00 0.00 -0.00 0.02 0.00 -0.01 3 9 0.01 0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 4 8 0.01 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 5 1 0.00 -0.00 0.04 0.00 -0.01 -0.00 0.00 -0.02 -0.03 6 7 -0.01 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 7 7 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 8 7 0.02 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 9 7 0.01 -0.02 -0.01 0.01 -0.00 0.00 -0.00 -0.01 -0.00 10 7 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 0.00 0.00 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 -0.00 0.01 0.00 -0.00 0.00 0.01 0.00 0.01 13 6 -0.03 -0.04 -0.03 0.00 0.00 -0.00 0.00 -0.01 -0.01 14 6 0.01 -0.00 0.03 -0.00 0.00 0.00 0.00 0.00 0.01 15 6 0.04 -0.01 -0.05 -0.00 0.00 -0.00 0.00 0.01 -0.01 16 6 -0.13 -0.03 0.09 0.00 0.00 -0.00 0.03 -0.01 -0.04 17 6 0.04 0.00 -0.03 -0.00 -0.00 0.00 -0.08 -0.01 0.07 18 6 0.02 0.03 -0.04 0.00 -0.00 -0.00 0.13 0.00 -0.11 19 6 -0.00 0.01 -0.01 -0.00 -0.00 0.00 -0.02 -0.01 0.01 20 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.03 0.03 0.02 21 6 -0.00 0.04 0.05 -0.01 0.00 -0.00 -0.02 0.02 0.01 22 6 -0.00 -0.03 0.01 0.00 -0.00 0.00 0.01 -0.02 0.01 23 6 -0.01 0.03 0.02 0.01 -0.00 0.01 -0.01 0.02 0.03 24 6 -0.01 0.01 0.01 -0.04 -0.00 -0.01 -0.00 0.00 0.01 25 6 0.00 -0.00 -0.00 0.06 0.01 0.01 -0.00 0.00 0.00 26 6 -0.00 0.01 -0.00 -0.11 -0.01 -0.03 0.00 0.01 -0.00 27 6 -0.00 0.01 -0.01 -0.09 -0.00 -0.02 0.01 0.01 -0.01 28 6 -0.00 0.00 0.01 0.04 0.00 0.01 -0.00 0.00 0.00 29 6 0.00 -0.02 0.00 0.04 0.00 0.01 -0.00 -0.01 -0.00 30 6 -0.00 -0.02 0.01 0.03 -0.00 0.01 -0.00 -0.01 0.00 31 6 0.00 -0.00 -0.00 -0.02 -0.00 -0.01 0.00 -0.00 -0.00 32 1 -0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 33 1 -0.10 0.01 0.01 -0.00 -0.00 0.00 -0.06 0.00 -0.00 34 1 0.73 -0.03 -0.54 -0.02 0.00 0.02 -0.23 -0.01 0.15 35 1 -0.19 0.02 0.19 -0.01 -0.00 0.02 -0.60 -0.03 0.69 36 1 -0.09 0.04 0.10 0.03 0.00 0.01 0.14 0.01 0.07 37 1 0.01 0.04 0.04 0.01 0.01 0.02 -0.04 0.04 0.05 38 1 0.01 0.01 0.01 0.64 0.06 0.16 -0.03 0.01 -0.00 39 1 0.01 0.01 -0.01 0.61 0.05 0.15 -0.03 -0.00 -0.02 40 1 0.00 -0.02 -0.02 -0.25 -0.02 -0.06 0.02 -0.01 -0.01 41 1 -0.00 -0.01 0.01 -0.25 -0.02 -0.06 0.01 -0.01 0.01 42 1 -0.08 -0.02 -0.06 0.01 0.00 -0.01 -0.02 -0.00 -0.03 43 1 0.02 0.02 -0.02 0.01 0.00 -0.00 0.03 0.02 -0.00 58 59 60 A A A Frequencies -- 866.2799 872.8000 878.7187 Red. masses -- 1.4737 1.6024 2.9012 Frc consts -- 0.6516 0.7192 1.3199 IR Inten -- 11.8883 35.4485 331.4828 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 -0.04 2 9 0.00 -0.00 -0.00 0.00 0.00 0.00 0.03 0.02 0.03 3 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.04 -0.03 -0.03 4 8 0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.02 -0.11 -0.01 5 1 0.00 -0.02 -0.00 -0.00 -0.02 0.00 0.00 -0.25 0.01 6 7 0.04 0.00 0.02 -0.00 0.00 0.00 -0.00 0.01 0.02 7 7 0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 8 7 0.05 0.00 0.01 -0.00 -0.00 -0.00 -0.01 -0.01 -0.02 9 7 0.00 -0.01 -0.00 0.01 -0.00 0.00 -0.02 -0.07 -0.02 10 7 0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 -0.01 11 6 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.01 12 6 -0.18 -0.01 -0.04 0.00 -0.00 0.00 0.00 -0.02 0.01 13 6 0.00 -0.01 -0.02 0.01 0.00 -0.00 0.16 0.05 -0.04 14 6 -0.01 -0.00 0.00 -0.01 0.00 0.00 -0.10 0.03 0.03 15 6 0.00 0.00 -0.00 -0.01 0.01 -0.01 -0.07 0.09 -0.08 16 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.03 0.05 -0.03 17 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.02 18 6 0.01 0.00 -0.01 -0.00 -0.00 0.01 0.01 -0.06 0.08 19 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.02 -0.07 0.02 20 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.04 0.01 21 6 0.01 0.02 0.02 -0.01 0.00 -0.00 -0.11 0.09 0.01 22 6 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.04 -0.03 0.01 23 6 -0.00 0.01 0.01 0.03 0.00 0.02 -0.02 0.07 0.10 24 6 -0.00 0.00 0.01 -0.08 -0.00 -0.02 0.00 0.02 0.05 25 6 0.00 0.00 0.00 0.12 0.01 0.03 -0.02 0.00 0.01 26 6 -0.00 0.00 -0.00 -0.03 0.00 -0.01 0.01 0.03 -0.01 27 6 0.00 0.01 -0.00 -0.02 0.00 -0.01 0.02 0.03 -0.03 28 6 0.00 0.00 0.00 0.08 0.01 0.02 -0.02 0.00 0.01 29 6 -0.00 -0.01 -0.00 -0.11 -0.01 -0.03 0.02 -0.05 0.00 30 6 -0.00 -0.01 0.00 -0.10 -0.01 -0.02 0.01 -0.04 0.01 31 6 0.00 -0.00 -0.00 -0.04 -0.00 -0.01 0.01 -0.00 -0.00 32 1 0.11 -0.01 0.02 -0.00 0.00 0.00 -0.01 0.01 0.01 33 1 0.95 0.01 0.18 -0.01 -0.00 -0.00 -0.04 -0.02 0.01 34 1 0.02 0.00 -0.01 0.01 0.00 0.00 0.08 0.05 0.02 35 1 -0.03 -0.00 0.04 0.03 0.00 -0.02 0.26 0.00 -0.14 36 1 -0.06 0.02 0.02 0.04 0.00 0.01 0.64 0.05 0.25 37 1 0.00 0.02 0.02 -0.11 0.01 -0.01 -0.13 0.12 0.14 38 1 -0.00 0.00 0.00 0.12 0.01 0.03 -0.05 0.02 0.00 39 1 0.00 0.00 -0.01 0.14 0.01 0.03 -0.05 0.00 -0.07 40 1 0.01 -0.01 -0.01 0.72 0.06 0.18 -0.07 -0.05 -0.06 41 1 0.01 -0.00 0.00 0.57 0.04 0.14 -0.06 -0.04 -0.00 42 1 -0.01 -0.00 -0.03 0.02 0.00 -0.00 0.30 0.03 -0.09 43 1 -0.00 0.01 0.01 0.01 -0.00 -0.01 0.14 -0.02 -0.09 61 62 63 A A A Frequencies -- 899.5925 904.2183 910.0167 Red. masses -- 2.2044 1.4069 4.6677 Frc consts -- 1.0511 0.6778 2.2775 IR Inten -- 236.4332 6.6398 14.5646 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.00 0.04 0.00 -0.00 -0.00 0.03 -0.01 -0.10 2 9 -0.02 -0.01 -0.02 0.00 0.00 0.00 -0.03 -0.02 -0.03 3 9 0.02 0.02 0.02 -0.00 -0.00 -0.00 0.02 0.02 0.02 4 8 0.02 0.08 -0.00 -0.00 -0.01 -0.00 0.03 0.13 0.02 5 1 0.04 -0.03 0.02 -0.01 0.00 -0.00 0.02 0.20 -0.00 6 7 0.00 0.01 0.03 0.04 -0.00 0.00 0.00 -0.01 -0.01 7 7 -0.00 0.03 -0.01 0.03 -0.00 0.01 0.00 0.01 -0.01 8 7 0.04 -0.01 -0.02 0.00 0.00 0.00 -0.00 0.00 0.02 9 7 -0.02 0.03 -0.02 0.00 -0.00 0.00 -0.01 -0.12 0.04 10 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 11 6 -0.02 0.01 0.01 -0.18 -0.01 -0.04 -0.01 -0.01 -0.01 12 6 -0.01 -0.01 0.01 0.02 0.00 0.00 0.01 0.02 -0.01 13 6 -0.00 -0.06 -0.06 0.00 0.01 0.01 -0.11 -0.08 0.04 14 6 -0.03 -0.02 0.07 0.00 0.00 -0.00 0.09 -0.06 -0.04 15 6 0.06 -0.05 0.05 -0.00 0.00 -0.00 0.04 -0.06 0.09 16 6 0.02 -0.03 0.04 -0.00 0.00 -0.00 0.05 -0.04 0.02 17 6 0.01 0.01 0.01 -0.00 -0.00 -0.00 0.02 0.00 0.01 18 6 -0.04 0.05 -0.03 0.00 -0.00 0.00 -0.07 0.06 -0.01 19 6 -0.01 0.04 -0.01 0.00 -0.00 0.00 -0.01 0.06 -0.02 20 6 -0.01 -0.04 -0.01 0.00 0.00 0.00 -0.00 -0.04 -0.02 21 6 -0.17 -0.03 -0.04 0.01 0.00 0.00 -0.03 -0.02 -0.13 22 6 0.06 0.00 0.02 -0.00 0.00 -0.00 0.02 0.01 -0.01 23 6 0.03 -0.03 -0.08 -0.00 0.00 0.00 -0.06 0.12 0.22 24 6 0.02 -0.01 -0.05 -0.00 -0.00 0.00 -0.05 0.04 0.18 25 6 0.01 -0.01 -0.02 -0.00 0.00 0.00 -0.02 0.03 0.07 26 6 -0.00 -0.02 0.01 0.00 0.00 -0.00 0.00 0.07 -0.04 27 6 -0.00 -0.03 0.03 0.00 0.00 -0.00 0.03 0.09 -0.11 28 6 0.00 -0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 0.02 29 6 -0.00 0.04 0.00 0.00 -0.00 -0.00 0.02 -0.14 -0.02 30 6 -0.00 0.03 -0.01 0.00 -0.00 0.00 0.00 -0.09 0.02 31 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 32 1 0.12 -0.02 0.02 0.95 0.04 0.21 0.04 -0.02 -0.00 33 1 0.02 0.00 0.05 -0.12 -0.00 -0.03 -0.02 0.02 -0.01 34 1 0.03 -0.03 -0.03 -0.00 0.00 -0.00 -0.10 -0.04 0.07 35 1 -0.03 0.02 -0.07 -0.00 -0.00 0.01 0.11 0.03 -0.24 36 1 0.86 -0.06 0.16 -0.06 0.00 -0.01 0.34 -0.01 -0.23 37 1 -0.08 -0.07 -0.17 0.01 0.00 0.01 -0.13 0.22 0.35 38 1 0.00 -0.02 -0.01 0.00 0.00 0.00 -0.02 0.07 0.01 39 1 -0.02 -0.00 0.06 0.00 -0.00 -0.00 0.01 0.01 -0.19 40 1 -0.01 0.04 0.04 0.00 -0.00 -0.00 0.04 -0.13 -0.13 41 1 -0.00 0.03 -0.01 0.00 -0.00 -0.00 -0.00 -0.10 0.02 42 1 -0.09 -0.03 -0.15 0.02 0.01 0.02 -0.34 -0.03 0.01 43 1 0.09 0.04 -0.05 -0.01 -0.01 -0.01 -0.03 0.08 0.11 64 65 66 A A A Frequencies -- 935.1809 948.6573 977.5622 Red. masses -- 3.6289 3.9793 6.8647 Frc consts -- 1.8699 2.1100 3.8651 IR Inten -- 602.4232 68.3245 11.5439 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.01 0.04 0.02 0.01 -0.08 -0.00 -0.00 -0.00 2 9 -0.04 -0.02 -0.04 -0.04 -0.03 -0.05 0.00 0.00 0.00 3 9 0.03 0.03 0.02 0.01 0.01 0.01 0.00 0.00 0.00 4 8 -0.03 -0.11 -0.00 -0.03 -0.08 -0.01 0.00 0.02 0.00 5 1 -0.06 -0.03 0.09 -0.04 -0.02 0.00 0.01 -0.01 -0.00 6 7 0.00 0.01 -0.01 0.00 0.02 0.00 -0.08 0.38 0.27 7 7 -0.00 -0.06 0.03 -0.00 -0.05 0.02 0.04 -0.17 -0.18 8 7 -0.01 0.02 -0.00 0.01 0.01 -0.00 -0.01 -0.14 0.03 9 7 -0.02 -0.11 0.06 0.01 0.14 -0.06 0.00 -0.01 0.00 10 7 0.00 -0.00 -0.01 -0.00 0.00 0.01 0.00 -0.00 -0.00 11 6 0.00 0.01 0.00 0.00 0.01 0.00 0.06 0.12 -0.31 12 6 0.00 -0.03 -0.01 -0.00 -0.03 -0.00 -0.02 -0.13 0.17 13 6 0.02 0.20 -0.04 -0.02 0.15 -0.05 -0.00 -0.03 0.06 14 6 -0.04 0.08 -0.11 -0.02 0.04 0.00 -0.01 -0.01 -0.00 15 6 0.10 -0.09 0.09 0.08 -0.06 0.05 -0.00 -0.00 0.00 16 6 0.05 -0.01 0.07 0.05 -0.07 0.07 -0.00 0.00 -0.00 17 6 0.02 0.01 0.03 0.03 0.01 0.03 -0.00 -0.00 0.00 18 6 -0.04 0.06 -0.07 -0.05 0.09 -0.05 0.00 -0.00 0.00 19 6 -0.00 0.04 -0.02 -0.00 0.06 -0.01 -0.00 0.00 -0.00 20 6 -0.03 -0.07 -0.00 -0.01 -0.02 0.00 -0.00 0.00 0.00 21 6 -0.00 0.01 0.00 -0.01 0.01 0.01 0.02 -0.01 -0.01 22 6 -0.00 -0.02 -0.01 -0.00 0.00 0.01 -0.00 0.01 -0.01 23 6 0.04 0.12 -0.16 -0.07 -0.18 0.27 -0.00 0.01 -0.00 24 6 -0.02 0.03 0.08 0.03 -0.02 -0.09 -0.00 0.00 0.01 25 6 -0.01 0.01 0.04 0.01 -0.01 -0.05 -0.00 0.00 0.00 26 6 0.00 0.04 -0.02 -0.01 -0.04 0.01 0.00 0.00 -0.00 27 6 0.00 0.05 -0.05 0.00 -0.05 0.05 -0.00 0.00 -0.00 28 6 -0.00 0.00 0.01 0.00 -0.01 -0.02 0.00 0.00 0.00 29 6 0.01 -0.07 -0.01 -0.01 0.07 0.01 0.00 -0.01 -0.00 30 6 -0.00 -0.03 0.01 0.00 0.02 -0.01 0.00 -0.00 0.00 31 6 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 -0.00 32 1 -0.04 0.07 0.03 -0.04 0.05 0.01 0.12 -0.13 -0.43 33 1 0.01 -0.06 -0.05 0.02 -0.06 -0.04 0.03 -0.44 -0.29 34 1 0.06 -0.01 0.07 0.05 -0.07 0.07 -0.00 0.00 -0.00 35 1 -0.16 0.01 0.02 -0.06 0.08 -0.04 -0.00 -0.01 0.00 36 1 0.08 0.01 0.06 0.05 0.00 0.07 -0.06 -0.00 -0.06 37 1 0.08 0.00 -0.34 -0.15 0.02 0.56 0.01 0.00 -0.01 38 1 0.01 0.04 -0.04 0.00 -0.05 0.08 -0.01 0.00 -0.01 39 1 0.04 0.02 -0.07 -0.08 -0.02 0.06 0.02 0.00 -0.00 40 1 0.02 -0.06 -0.05 -0.03 0.06 0.04 0.00 -0.00 -0.00 41 1 -0.00 -0.02 0.02 0.00 0.02 -0.01 -0.00 -0.00 -0.00 42 1 0.48 0.04 0.28 0.36 0.02 0.22 -0.02 -0.01 -0.02 43 1 -0.37 -0.30 -0.15 -0.29 -0.24 -0.16 -0.02 0.02 0.12 67 68 69 A A A Frequencies -- 980.4494 1002.6893 1004.8283 Red. masses -- 1.3377 1.3350 3.0259 Frc consts -- 0.7576 0.7908 1.8000 IR Inten -- 1.2024 0.6082 212.0036 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 2 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.03 0.02 0.03 3 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 4 8 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.03 -0.01 5 1 -0.00 0.00 -0.00 -0.00 0.01 0.00 -0.11 0.56 0.02 6 7 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 -0.00 7 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.08 0.03 8 7 0.00 0.00 -0.00 0.00 0.00 0.00 0.04 0.03 0.00 9 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.02 -0.02 10 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 12 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.02 -0.00 13 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.18 0.10 -0.07 14 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.22 -0.07 0.18 15 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.03 0.04 -0.05 16 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.05 0.02 -0.06 17 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.03 -0.01 -0.03 18 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.03 -0.06 0.04 19 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.05 0.00 21 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.07 0.00 -0.02 22 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.02 0.01 0.02 23 6 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.01 0.03 -0.02 24 6 0.01 0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.01 -0.00 25 6 -0.02 -0.00 -0.00 0.02 0.00 0.01 0.00 -0.00 -0.01 26 6 0.11 0.01 0.03 0.01 0.00 0.00 -0.00 0.00 -0.00 27 6 -0.12 -0.01 -0.03 -0.01 -0.00 -0.00 0.00 -0.01 0.01 28 6 0.02 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 29 6 -0.00 0.00 -0.00 0.11 0.01 0.03 -0.01 0.01 0.00 30 6 0.00 0.00 -0.00 -0.12 -0.01 -0.03 0.01 -0.00 0.00 31 6 -0.01 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 32 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.04 0.09 0.03 33 1 0.00 0.00 0.00 0.00 -0.00 -0.00 0.03 -0.04 -0.04 34 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.12 0.02 -0.15 35 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.09 -0.05 -0.01 36 1 0.01 0.00 0.00 0.00 -0.00 -0.00 0.20 0.01 -0.11 37 1 -0.03 -0.01 0.00 -0.01 -0.00 -0.01 0.01 0.02 -0.05 38 1 -0.63 -0.06 -0.15 -0.03 -0.00 -0.01 0.01 0.00 -0.01 39 1 0.71 0.06 0.17 0.04 -0.00 0.01 -0.01 -0.01 0.00 40 1 0.05 0.00 0.01 -0.62 -0.05 -0.16 0.03 0.01 0.01 41 1 -0.05 -0.00 -0.01 0.72 0.05 0.17 -0.04 -0.01 -0.01 42 1 0.00 -0.00 0.00 0.00 -0.00 0.01 0.13 -0.04 0.35 43 1 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 -0.29 -0.26 -0.30 70 71 72 A A A Frequencies -- 1031.8010 1036.2803 1045.4190 Red. masses -- 3.6620 2.9035 3.1000 Frc consts -- 2.2970 1.8371 1.9961 IR Inten -- 936.5478 5.0950 98.1686 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 2 9 0.03 0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 3 9 0.05 0.04 0.04 0.01 0.01 0.01 0.02 0.01 0.01 4 8 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.15 0.00 5 1 -0.02 0.05 0.16 -0.00 0.02 0.02 0.10 -0.37 -0.02 6 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 7 7 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.02 0.02 8 7 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.02 0.02 -0.02 9 7 -0.00 0.04 0.01 -0.01 -0.02 0.02 0.01 -0.07 -0.03 10 7 0.00 -0.00 -0.00 -0.00 0.01 0.02 -0.00 0.00 0.00 11 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.02 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.01 13 6 -0.00 -0.00 0.01 -0.00 -0.01 0.01 0.08 0.09 -0.05 14 6 0.02 0.02 -0.11 0.01 0.01 -0.04 -0.20 -0.15 0.20 15 6 0.07 -0.16 0.09 0.01 -0.02 0.02 0.03 -0.04 -0.02 16 6 -0.07 0.25 -0.08 -0.01 0.03 -0.01 -0.02 0.06 0.00 17 6 -0.05 -0.00 -0.04 -0.01 -0.00 -0.00 -0.01 0.01 -0.01 18 6 0.05 -0.22 0.05 0.00 -0.02 0.00 0.03 -0.05 0.01 19 6 -0.02 0.10 -0.03 -0.00 0.01 -0.00 -0.00 0.04 -0.01 20 6 -0.05 -0.11 -0.04 -0.01 -0.02 -0.00 -0.03 -0.03 -0.01 21 6 -0.03 0.04 0.04 -0.00 0.01 0.01 0.07 -0.07 -0.04 22 6 0.00 -0.05 0.00 -0.00 -0.01 0.01 -0.01 0.08 -0.02 23 6 -0.01 -0.05 0.04 -0.00 0.03 0.01 -0.01 0.03 0.02 24 6 0.00 0.03 -0.02 -0.00 0.00 0.00 0.00 -0.01 0.00 25 6 -0.00 0.00 0.00 0.01 -0.01 -0.03 0.00 0.00 -0.00 26 6 0.00 -0.03 0.01 -0.00 0.19 -0.05 -0.00 0.01 0.00 27 6 -0.00 0.03 -0.01 -0.01 -0.18 0.09 -0.00 -0.01 0.00 28 6 -0.00 0.00 0.00 0.01 -0.02 -0.04 0.00 -0.00 -0.00 29 6 0.00 -0.03 0.00 -0.01 0.20 -0.05 -0.00 0.01 0.00 30 6 0.00 0.03 -0.01 -0.01 -0.18 0.09 0.00 -0.01 0.00 31 6 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 32 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 0.05 0.04 33 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.05 -0.02 34 1 -0.18 0.27 -0.42 -0.02 0.03 -0.04 0.03 0.07 -0.12 35 1 -0.10 -0.58 -0.07 -0.01 -0.07 -0.02 -0.10 -0.16 0.06 36 1 0.10 0.02 0.24 0.02 0.00 0.04 -0.15 -0.01 -0.64 37 1 -0.04 -0.03 0.08 -0.01 0.06 0.04 -0.01 0.08 0.09 38 1 -0.02 -0.05 0.08 0.06 0.25 -0.37 -0.01 0.01 0.01 39 1 -0.01 0.07 0.02 0.06 -0.43 -0.10 0.01 -0.02 -0.01 40 1 -0.01 -0.04 0.04 0.08 0.26 -0.34 0.00 0.01 -0.01 41 1 -0.01 0.08 0.03 0.05 -0.45 -0.12 0.00 -0.03 -0.01 42 1 -0.04 0.01 0.01 -0.02 0.00 -0.01 0.22 0.03 0.10 43 1 -0.06 -0.01 0.05 -0.01 0.01 0.03 0.07 -0.15 -0.26 73 74 75 A A A Frequencies -- 1052.8961 1100.3695 1148.9214 Red. masses -- 4.3284 2.1250 1.3464 Frc consts -- 2.8272 1.5159 1.0471 IR Inten -- 52.4210 29.9920 14.0130 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 2 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 9 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 4 8 -0.00 -0.03 -0.00 0.00 -0.01 0.01 -0.00 -0.00 -0.00 5 1 -0.04 0.15 0.01 -0.01 0.05 0.01 0.00 -0.02 -0.00 6 7 -0.01 -0.05 0.04 -0.00 0.00 -0.00 0.00 -0.00 0.00 7 7 0.01 0.37 -0.10 0.00 0.00 -0.00 0.00 -0.00 -0.00 8 7 -0.00 -0.07 -0.03 -0.01 -0.00 0.00 0.00 0.00 0.00 9 7 0.00 -0.01 -0.00 -0.01 -0.13 0.05 0.00 0.03 -0.01 10 7 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 11 6 -0.02 0.03 0.08 0.00 -0.00 -0.00 -0.00 0.00 -0.00 12 6 0.02 -0.29 -0.03 0.00 0.01 0.00 -0.00 -0.00 -0.00 13 6 -0.04 0.07 0.06 -0.00 -0.01 0.01 -0.00 0.00 -0.00 14 6 0.03 0.02 0.04 0.02 0.01 -0.06 -0.00 0.00 0.01 15 6 -0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 -0.00 0.00 16 6 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 17 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 18 6 0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 19 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 20 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 21 6 0.01 -0.02 -0.02 -0.01 -0.02 0.02 0.00 0.00 -0.01 22 6 -0.00 0.02 -0.00 -0.02 0.05 0.06 0.00 -0.01 -0.02 23 6 -0.00 0.01 -0.00 0.01 0.12 -0.05 0.00 -0.02 -0.01 24 6 -0.00 -0.00 0.00 0.02 -0.08 -0.07 -0.00 -0.01 0.01 25 6 -0.00 0.00 0.00 0.04 -0.07 -0.13 -0.01 -0.03 0.05 26 6 -0.00 0.00 -0.00 0.00 -0.03 0.01 -0.02 0.06 0.04 27 6 0.00 0.00 -0.00 -0.01 -0.02 0.04 0.02 0.02 -0.08 28 6 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.04 0.02 29 6 -0.00 -0.00 0.00 -0.02 0.07 0.04 -0.01 0.04 0.05 30 6 0.00 -0.00 0.00 0.01 0.05 -0.04 0.02 0.00 -0.07 31 6 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.01 -0.00 32 1 0.05 -0.47 -0.15 0.00 -0.01 -0.00 -0.00 0.00 0.00 33 1 0.06 -0.49 -0.30 -0.00 0.01 0.01 0.00 -0.00 0.00 34 1 -0.02 0.00 -0.03 -0.00 0.00 0.01 -0.01 0.00 -0.01 35 1 0.00 -0.01 0.01 0.00 -0.01 -0.01 -0.00 -0.01 -0.00 36 1 -0.01 -0.01 -0.09 0.01 -0.01 0.01 -0.01 0.00 0.02 37 1 0.00 0.01 0.00 -0.15 0.59 0.56 0.00 -0.03 -0.03 38 1 0.00 0.00 -0.00 -0.09 -0.08 0.32 -0.08 0.02 0.34 39 1 0.00 -0.00 -0.00 0.00 -0.03 0.03 0.10 -0.28 -0.33 40 1 0.00 -0.00 0.00 -0.06 0.04 0.24 -0.12 -0.04 0.50 41 1 0.00 -0.00 -0.00 -0.01 0.14 0.02 0.13 -0.43 -0.41 42 1 0.10 0.03 0.15 -0.02 -0.00 -0.02 0.00 -0.00 -0.00 43 1 -0.23 -0.02 0.15 -0.03 0.02 0.05 0.00 -0.00 -0.01 76 77 78 A A A Frequencies -- 1177.3330 1180.3455 1193.0546 Red. masses -- 1.7099 1.8977 1.8955 Frc consts -- 1.3964 1.5577 1.5896 IR Inten -- 83.7740 24.9284 216.6649 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 2 9 0.01 0.01 0.01 0.00 0.00 0.00 0.03 0.03 0.03 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.04 0.04 4 8 -0.00 0.06 0.01 -0.00 0.01 0.00 0.00 -0.02 -0.00 5 1 0.05 -0.17 -0.03 0.01 -0.03 -0.01 -0.02 0.12 -0.05 6 7 -0.00 0.02 0.02 0.01 -0.10 -0.01 0.00 0.00 -0.00 7 7 -0.00 -0.04 0.03 0.00 0.00 -0.02 0.00 0.01 -0.01 8 7 -0.00 0.09 -0.04 0.01 -0.01 -0.07 0.00 -0.02 0.01 9 7 -0.00 0.02 0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 -0.01 -0.03 0.04 0.01 0.17 -0.08 0.00 -0.00 -0.00 12 6 0.01 -0.07 -0.03 -0.01 -0.14 0.07 -0.00 0.02 0.00 13 6 0.02 0.02 0.00 -0.00 0.01 0.05 -0.00 -0.01 -0.00 14 6 0.02 -0.11 -0.10 0.01 -0.02 -0.02 0.01 0.03 0.03 15 6 -0.03 0.00 -0.02 -0.01 0.00 -0.00 -0.03 -0.03 -0.03 16 6 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.04 0.01 17 6 -0.01 -0.02 -0.01 -0.00 -0.01 -0.00 -0.06 -0.05 -0.07 18 6 -0.01 0.01 -0.00 -0.00 0.00 0.00 0.03 -0.01 0.03 19 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.02 -0.01 -0.02 20 6 -0.01 -0.01 -0.01 -0.00 -0.00 -0.01 -0.13 -0.10 -0.12 21 6 -0.01 0.06 0.03 -0.00 0.01 0.01 -0.00 -0.01 0.01 22 6 0.00 -0.04 0.01 0.00 -0.01 -0.00 -0.00 -0.02 0.01 23 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 24 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 25 6 0.00 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 26 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 27 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 28 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 29 6 -0.00 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 30 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 31 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 32 1 -0.01 -0.03 0.05 -0.05 0.65 0.13 0.01 -0.03 -0.02 33 1 0.06 -0.27 -0.33 -0.11 0.18 0.61 -0.01 0.05 0.03 34 1 0.15 -0.01 0.24 0.03 -0.00 0.05 0.37 0.03 0.53 35 1 0.04 0.11 0.03 0.02 0.04 0.01 0.23 0.55 0.25 36 1 -0.02 0.04 0.27 -0.01 0.01 0.05 0.05 0.02 -0.21 37 1 0.00 -0.01 -0.02 -0.00 0.00 -0.00 -0.00 -0.00 0.02 38 1 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.01 -0.01 0.04 39 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.03 -0.02 40 1 -0.00 0.00 0.02 -0.00 0.00 0.00 0.00 0.00 -0.01 41 1 -0.00 0.02 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 42 1 -0.39 0.06 0.47 -0.13 0.03 0.19 0.06 -0.01 -0.11 43 1 0.27 -0.08 -0.30 0.02 0.00 0.02 -0.08 -0.01 0.06 79 80 81 A A A Frequencies -- 1209.4826 1214.6387 1240.6389 Red. masses -- 1.2150 1.4383 3.2794 Frc consts -- 1.0472 1.2502 2.9740 IR Inten -- 4.6181 4.2055 63.4716 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 2 9 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 3 9 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.00 -0.00 -0.00 4 8 0.00 0.00 0.00 0.01 0.00 -0.00 -0.00 0.02 0.00 5 1 -0.00 0.01 -0.00 -0.02 0.16 -0.06 0.00 -0.00 0.00 6 7 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.03 -0.02 7 7 -0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.01 0.01 0.02 8 7 -0.00 -0.00 -0.00 -0.00 -0.02 0.01 0.00 -0.02 -0.02 9 7 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 10 7 -0.01 0.01 0.03 0.00 -0.00 -0.00 0.03 -0.04 -0.11 11 6 0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 12 6 0.00 0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 13 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.02 0.01 14 6 0.00 -0.00 -0.00 0.01 -0.02 0.02 0.00 -0.04 -0.04 15 6 -0.00 -0.00 -0.00 -0.07 -0.02 -0.07 0.01 -0.01 0.01 16 6 0.00 0.00 0.00 0.00 0.03 -0.01 0.00 -0.00 -0.00 17 6 -0.00 -0.00 -0.00 -0.02 0.01 -0.02 -0.01 -0.01 -0.01 18 6 0.00 -0.00 0.00 -0.04 0.03 -0.05 -0.00 -0.00 -0.00 19 6 -0.00 0.00 -0.00 0.06 0.05 0.05 -0.01 0.01 -0.01 20 6 -0.00 -0.00 -0.00 0.05 -0.07 0.06 0.01 0.02 0.01 21 6 -0.00 -0.00 0.01 -0.00 0.01 0.01 -0.00 0.02 0.02 22 6 -0.00 0.01 0.01 -0.00 -0.00 0.01 -0.01 -0.01 0.04 23 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.02 0.05 0.07 24 6 0.01 -0.01 -0.02 -0.00 0.00 0.00 -0.00 0.02 0.01 25 6 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.02 -0.02 -0.09 26 6 0.01 0.02 -0.04 -0.00 -0.00 0.00 0.03 -0.10 -0.08 27 6 -0.01 0.03 0.02 -0.00 -0.00 0.00 -0.03 0.02 0.09 28 6 0.02 -0.03 -0.09 -0.00 0.00 0.00 -0.08 0.11 0.30 29 6 -0.01 -0.02 0.03 -0.00 0.00 0.00 -0.02 0.04 0.08 30 6 0.00 -0.04 0.01 0.00 0.00 -0.00 0.03 0.01 -0.12 31 6 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.01 -0.02 -0.04 32 1 0.00 -0.00 -0.00 0.01 -0.02 -0.02 0.03 -0.20 -0.09 33 1 -0.00 0.00 0.00 -0.01 0.04 0.05 -0.04 0.12 0.19 34 1 0.02 0.00 0.02 0.39 0.01 0.56 -0.01 -0.00 -0.02 35 1 0.01 0.01 0.00 -0.30 -0.55 -0.24 0.03 0.07 0.02 36 1 -0.00 -0.00 0.01 -0.00 0.01 -0.01 0.03 0.03 -0.09 37 1 -0.01 0.05 0.06 0.01 -0.02 -0.02 0.09 -0.22 -0.30 38 1 0.08 0.08 -0.40 -0.00 -0.00 0.01 0.12 -0.05 -0.46 39 1 -0.14 0.50 0.39 0.00 -0.01 -0.00 -0.02 -0.00 0.10 40 1 -0.11 -0.11 0.48 -0.00 0.00 0.00 -0.01 0.07 0.01 41 1 0.07 -0.29 -0.18 0.00 0.00 -0.00 0.12 -0.32 -0.40 42 1 -0.00 0.00 -0.00 0.08 -0.01 -0.06 0.05 0.01 0.00 43 1 -0.00 -0.00 0.00 -0.03 0.01 0.04 -0.07 -0.01 0.05 82 83 84 A A A Frequencies -- 1243.8445 1250.8270 1259.5544 Red. masses -- 1.5814 1.8572 4.2037 Frc consts -- 1.4415 1.7120 3.9293 IR Inten -- 12.9920 59.3335 153.0565 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 -0.00 0.01 0.01 0.00 0.00 -0.00 2 9 -0.01 -0.01 -0.01 0.01 0.01 0.01 -0.08 -0.08 -0.09 3 9 0.01 0.01 0.00 0.00 0.00 -0.00 0.05 0.04 0.04 4 8 0.00 -0.03 -0.00 -0.00 -0.01 -0.00 0.01 -0.05 -0.00 5 1 -0.01 0.05 -0.00 0.00 -0.03 -0.00 -0.03 0.11 0.00 6 7 -0.01 -0.08 0.06 0.00 0.03 -0.02 0.00 0.05 -0.01 7 7 0.02 -0.01 -0.08 -0.01 -0.01 0.03 -0.01 -0.03 0.05 8 7 -0.01 0.04 0.06 0.01 0.01 -0.04 0.02 0.04 -0.07 9 7 0.00 -0.01 -0.00 0.00 -0.01 -0.02 -0.00 0.00 0.01 10 7 0.01 -0.01 -0.02 0.01 -0.01 -0.02 0.00 -0.00 -0.00 11 6 -0.00 0.03 0.01 0.00 -0.01 0.00 -0.00 -0.02 0.01 12 6 0.00 0.03 -0.00 0.00 -0.02 -0.01 0.00 -0.05 -0.01 13 6 0.01 -0.04 -0.04 -0.01 0.00 0.02 -0.00 -0.03 0.03 14 6 -0.00 0.07 0.03 0.00 0.03 0.03 0.02 0.11 0.03 15 6 -0.01 0.01 -0.01 0.00 -0.00 0.00 -0.10 0.06 -0.10 16 6 0.00 0.01 0.00 -0.01 -0.00 -0.01 0.05 0.05 0.05 17 6 0.01 0.02 0.01 -0.01 -0.01 -0.01 0.15 0.18 0.17 18 6 0.01 0.00 0.01 -0.00 -0.00 -0.00 0.09 0.04 0.09 19 6 0.01 -0.01 0.01 0.00 0.01 -0.00 0.02 -0.14 0.03 20 6 -0.02 -0.02 -0.01 0.00 -0.01 0.01 -0.16 -0.08 -0.16 21 6 0.00 -0.03 -0.01 -0.00 -0.04 -0.00 0.00 -0.01 -0.01 22 6 0.00 0.03 -0.00 0.01 0.07 -0.04 -0.01 -0.03 0.02 23 6 0.00 -0.01 -0.01 0.03 -0.08 -0.09 -0.00 -0.00 0.01 24 6 0.00 -0.00 -0.01 0.01 -0.02 -0.05 -0.00 0.01 0.00 25 6 -0.01 0.01 0.02 -0.04 0.07 0.15 0.00 -0.00 -0.02 26 6 0.01 -0.02 -0.02 0.00 -0.02 -0.01 0.00 -0.00 -0.01 27 6 -0.00 0.01 0.01 0.00 0.02 -0.03 -0.00 0.00 0.01 28 6 -0.02 0.03 0.07 -0.02 0.02 0.07 -0.00 0.00 0.01 29 6 -0.00 -0.00 0.01 0.01 -0.05 -0.01 -0.00 0.01 0.01 30 6 0.00 0.01 -0.02 -0.01 0.02 0.02 0.00 -0.00 -0.01 31 6 0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.00 32 1 -0.08 0.60 0.27 0.02 -0.19 -0.08 0.02 -0.22 -0.08 33 1 0.11 -0.32 -0.55 -0.03 0.08 0.16 -0.03 0.06 0.18 34 1 0.01 0.01 0.01 0.04 -0.00 0.05 -0.10 0.07 -0.14 35 1 -0.03 -0.09 -0.02 -0.01 0.01 0.01 -0.11 -0.52 -0.11 36 1 -0.00 -0.03 -0.02 -0.07 -0.08 0.28 0.08 0.03 -0.30 37 1 -0.02 0.05 0.08 -0.14 0.38 0.53 0.00 -0.01 -0.00 38 1 0.03 -0.00 -0.15 0.06 0.03 -0.29 0.00 -0.00 -0.01 39 1 0.00 -0.01 0.00 0.02 -0.03 -0.07 -0.01 0.02 0.02 40 1 0.02 0.01 -0.07 0.08 0.00 -0.30 -0.01 0.00 0.03 41 1 0.04 -0.11 -0.11 0.06 -0.23 -0.18 0.01 -0.02 -0.02 42 1 -0.04 -0.02 -0.07 -0.08 0.01 0.08 -0.32 0.03 0.20 43 1 0.07 0.03 -0.03 0.08 -0.00 -0.06 0.20 -0.00 -0.12 85 86 87 A A A Frequencies -- 1277.2763 1292.8763 1306.9617 Red. masses -- 3.6788 3.1648 1.6565 Frc consts -- 3.5361 3.1169 1.6671 IR Inten -- 114.9532 192.2156 60.2276 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.02 -0.01 -0.00 0.00 0.00 -0.00 0.01 0.00 2 9 0.02 0.02 0.02 0.02 0.02 0.03 0.01 0.01 0.01 3 9 -0.00 0.00 -0.00 -0.01 -0.00 -0.01 -0.01 -0.01 -0.01 4 8 0.00 -0.06 -0.00 -0.05 -0.04 -0.01 0.06 -0.04 0.00 5 1 -0.02 0.07 -0.01 0.07 -0.59 -0.04 -0.10 0.71 0.05 6 7 -0.00 0.04 0.01 -0.00 0.02 0.00 -0.00 0.02 0.01 7 7 -0.01 -0.04 0.04 -0.00 -0.03 0.03 -0.00 -0.02 0.01 8 7 0.03 0.07 -0.08 0.02 0.05 -0.05 0.01 0.05 -0.06 9 7 0.02 -0.13 -0.07 -0.02 0.10 0.06 -0.00 0.01 0.00 10 7 -0.00 0.00 0.01 0.00 -0.00 -0.01 -0.00 0.00 0.00 11 6 -0.00 -0.02 0.02 -0.00 -0.01 0.01 -0.00 -0.02 0.02 12 6 0.00 -0.06 -0.02 0.00 -0.05 -0.02 0.00 -0.04 -0.01 13 6 -0.01 -0.04 0.03 -0.04 -0.03 0.02 0.01 -0.03 0.04 14 6 -0.02 0.20 0.04 0.05 0.22 0.10 -0.12 0.02 -0.04 15 6 0.03 -0.01 0.03 0.05 0.01 0.04 0.02 -0.00 0.02 16 6 -0.02 -0.01 -0.02 -0.04 -0.01 -0.04 0.00 -0.01 0.00 17 6 -0.04 -0.05 -0.05 -0.05 -0.07 -0.05 -0.01 -0.03 -0.02 18 6 -0.02 -0.00 -0.02 -0.02 0.01 -0.02 -0.02 -0.01 -0.03 19 6 0.00 0.04 -0.00 0.01 0.05 0.00 0.01 0.02 0.01 20 6 0.03 -0.03 0.03 0.04 -0.05 0.04 0.04 0.02 0.04 21 6 -0.01 -0.15 0.01 0.04 0.00 -0.11 0.00 0.03 0.04 22 6 0.00 0.25 0.01 0.01 -0.14 -0.05 -0.02 -0.08 0.03 23 6 -0.02 0.00 0.09 0.00 0.06 -0.01 0.01 -0.03 -0.02 24 6 -0.00 0.12 0.00 -0.01 -0.11 0.06 0.01 0.02 -0.02 25 6 0.02 0.04 -0.09 0.01 -0.09 -0.00 -0.01 0.02 0.02 26 6 -0.00 -0.01 0.02 0.01 0.02 -0.03 -0.00 -0.00 0.00 27 6 0.00 -0.03 0.01 -0.01 0.02 0.02 0.00 0.00 -0.01 28 6 0.01 0.01 -0.03 -0.00 -0.01 0.02 0.00 -0.00 0.00 29 6 -0.00 0.01 0.02 0.00 0.03 -0.01 0.00 -0.01 -0.00 30 6 0.00 -0.04 -0.00 0.00 0.02 -0.02 -0.00 0.00 0.01 31 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 32 1 0.00 -0.09 -0.00 0.00 -0.07 -0.01 -0.01 0.02 0.05 33 1 0.00 -0.02 0.05 0.01 -0.01 0.04 0.00 -0.03 -0.00 34 1 0.04 -0.01 0.05 0.02 -0.01 0.01 -0.05 -0.01 -0.06 35 1 -0.02 0.02 -0.00 -0.05 -0.07 -0.07 -0.00 0.08 0.01 36 1 -0.09 -0.19 0.28 0.07 0.04 -0.42 0.15 0.10 -0.56 37 1 0.09 -0.35 -0.37 -0.01 0.11 0.05 -0.02 0.05 0.08 38 1 -0.06 -0.06 0.31 0.05 0.05 -0.23 -0.01 -0.00 0.02 39 1 -0.01 0.01 0.04 0.00 -0.02 -0.01 -0.00 0.01 0.00 40 1 -0.02 -0.00 0.07 -0.03 0.01 0.13 0.01 0.00 -0.06 41 1 0.01 -0.06 -0.02 -0.04 0.19 0.12 0.01 -0.05 -0.04 42 1 -0.32 0.01 0.17 -0.21 -0.00 0.14 -0.07 0.00 -0.00 43 1 0.29 0.05 -0.15 0.18 0.07 -0.08 0.19 0.05 -0.05 88 89 90 A A A Frequencies -- 1327.2936 1332.9296 1341.1770 Red. masses -- 1.5977 2.7001 2.1150 Frc consts -- 1.6584 2.8264 2.2415 IR Inten -- 56.9037 5.0482 46.5451 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 2 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 3 9 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 4 8 0.04 -0.02 -0.00 -0.00 0.01 0.00 -0.02 0.01 0.01 5 1 -0.07 0.47 0.02 0.00 -0.03 -0.01 0.03 -0.21 -0.01 6 7 -0.00 -0.02 0.00 0.00 0.17 -0.03 -0.00 -0.04 0.01 7 7 -0.00 0.00 0.02 0.03 -0.02 -0.15 -0.01 0.00 0.04 8 7 0.00 0.01 0.01 0.01 -0.02 -0.11 -0.01 0.01 0.02 9 7 -0.00 0.03 0.01 0.01 0.00 -0.04 0.03 -0.04 -0.11 10 7 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 11 6 0.00 0.02 -0.02 -0.04 -0.16 0.19 0.01 0.04 -0.04 12 6 0.00 -0.00 -0.00 -0.00 -0.03 0.01 0.00 0.01 -0.01 13 6 0.01 -0.01 0.00 0.02 0.00 0.03 0.01 -0.00 -0.02 14 6 -0.09 -0.02 0.04 0.01 -0.02 0.01 0.05 0.02 -0.06 15 6 -0.01 -0.03 -0.01 -0.00 -0.01 -0.01 0.01 0.02 0.01 16 6 0.02 0.01 0.02 0.00 0.00 0.00 -0.01 -0.01 -0.01 17 6 0.01 0.01 0.01 0.00 0.01 0.00 -0.00 -0.01 0.00 18 6 0.00 -0.01 0.00 0.00 -0.00 0.01 -0.00 0.01 0.00 19 6 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 20 6 -0.01 0.00 -0.01 -0.01 0.01 -0.01 0.01 -0.00 0.01 21 6 0.02 -0.02 -0.05 -0.00 -0.01 0.01 -0.03 0.00 0.08 22 6 0.02 0.04 -0.08 -0.00 0.03 0.02 -0.04 0.03 0.13 23 6 -0.01 0.04 0.02 -0.00 0.01 0.01 0.00 -0.01 -0.01 24 6 -0.01 -0.06 0.04 -0.00 -0.03 0.00 0.01 0.00 -0.05 25 6 0.00 -0.10 0.02 -0.00 -0.03 0.03 -0.02 0.01 0.06 26 6 -0.00 0.01 -0.00 -0.00 -0.00 0.02 -0.02 -0.02 0.08 27 6 -0.01 0.03 0.02 -0.00 0.01 0.00 0.00 -0.01 -0.01 28 6 -0.00 0.03 0.00 -0.00 0.03 -0.01 0.00 0.14 -0.05 29 6 0.01 0.02 -0.03 0.00 -0.00 -0.01 0.00 -0.04 -0.00 30 6 0.01 -0.00 -0.02 0.00 -0.01 -0.01 0.01 -0.05 -0.02 31 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.02 0.01 32 1 0.01 -0.07 -0.07 -0.11 0.43 0.50 0.03 -0.09 -0.11 33 1 -0.00 -0.01 -0.01 -0.04 0.10 0.21 0.02 -0.03 -0.08 34 1 -0.00 0.01 -0.00 0.01 0.00 0.01 -0.01 -0.01 -0.01 35 1 0.02 0.06 0.04 0.01 -0.01 0.00 -0.01 -0.04 -0.03 36 1 -0.12 -0.08 0.44 -0.02 -0.01 0.07 0.10 0.05 -0.36 37 1 0.00 0.02 -0.02 0.00 0.00 -0.01 0.00 -0.00 0.01 38 1 0.08 0.07 -0.37 0.05 0.04 -0.21 0.10 0.06 -0.44 39 1 0.06 -0.20 -0.16 0.04 -0.14 -0.11 0.10 -0.37 -0.29 40 1 -0.08 -0.04 0.32 -0.04 -0.03 0.16 -0.08 -0.11 0.36 41 1 -0.07 0.30 0.21 -0.03 0.13 0.10 -0.06 0.21 0.18 42 1 0.02 -0.00 -0.04 -0.03 0.02 0.00 -0.08 0.01 0.04 43 1 0.13 -0.02 -0.11 -0.32 0.03 0.34 -0.09 -0.01 0.06 91 92 93 A A A Frequencies -- 1362.1663 1371.1944 1382.0789 Red. masses -- 2.8011 2.3636 6.1174 Frc consts -- 3.0623 2.6183 6.8847 IR Inten -- 339.6900 8.7453 28.1672 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 2 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.01 0.01 3 9 -0.00 -0.00 -0.00 0.01 0.01 0.01 -0.02 -0.02 -0.01 4 8 -0.01 0.01 -0.00 -0.00 0.00 0.01 -0.03 0.01 -0.00 5 1 0.01 -0.09 0.01 0.01 -0.06 0.00 0.04 -0.30 -0.03 6 7 0.01 0.04 -0.05 0.01 0.03 -0.06 -0.00 -0.01 0.02 7 7 0.01 0.03 -0.05 0.01 0.04 -0.05 -0.00 -0.01 0.02 8 7 0.01 -0.04 0.04 0.01 -0.05 0.07 0.02 0.03 -0.05 9 7 -0.04 -0.02 0.15 0.03 -0.01 -0.10 0.00 -0.04 0.01 10 7 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 11 6 -0.00 -0.04 0.02 -0.00 -0.04 0.01 0.00 0.00 -0.00 12 6 -0.01 -0.01 0.04 -0.01 -0.01 0.06 0.00 -0.01 -0.01 13 6 -0.10 0.01 0.05 -0.10 0.01 0.04 -0.07 -0.01 0.05 14 6 0.01 -0.00 -0.00 0.02 0.00 -0.08 0.05 0.05 -0.03 15 6 -0.01 0.01 0.00 -0.00 0.03 0.00 -0.00 -0.26 0.03 16 6 -0.00 -0.00 -0.00 -0.01 0.02 -0.02 0.07 -0.09 0.09 17 6 0.00 0.01 0.00 0.02 -0.05 0.03 -0.12 0.32 -0.13 18 6 -0.00 -0.00 -0.00 0.00 0.03 0.01 0.00 -0.19 -0.00 19 6 0.00 -0.00 0.00 -0.02 0.01 -0.02 0.08 -0.06 0.09 20 6 0.00 -0.00 0.00 0.00 -0.06 0.01 -0.03 0.32 -0.08 21 6 0.01 0.01 -0.03 -0.01 -0.01 0.05 -0.02 -0.02 0.05 22 6 0.03 -0.05 -0.10 -0.02 0.04 0.08 0.00 0.02 -0.00 23 6 0.01 -0.07 -0.03 -0.01 0.03 0.02 -0.00 -0.03 0.01 24 6 0.00 0.13 -0.02 0.00 -0.05 -0.01 0.01 0.08 -0.03 25 6 0.01 0.10 -0.07 -0.01 -0.09 0.06 -0.00 -0.10 0.04 26 6 -0.01 -0.05 0.05 0.01 0.03 -0.03 0.01 0.02 -0.05 27 6 0.00 -0.07 0.01 -0.01 0.06 0.00 -0.02 0.07 0.04 28 6 -0.00 0.17 -0.05 0.00 -0.11 0.03 -0.00 -0.08 0.03 29 6 -0.01 -0.03 0.04 0.01 0.02 -0.05 0.02 0.02 -0.08 30 6 0.02 -0.09 -0.03 -0.01 0.06 0.03 -0.01 0.05 0.03 31 6 0.00 -0.02 0.01 -0.00 0.01 -0.00 0.00 0.01 -0.00 32 1 -0.03 0.10 0.09 -0.02 0.09 0.07 -0.00 0.02 0.00 33 1 -0.01 0.01 0.08 -0.01 0.00 0.09 0.02 -0.05 -0.06 34 1 0.00 -0.00 0.01 -0.03 0.02 -0.03 0.25 -0.11 0.30 35 1 -0.00 0.02 0.01 0.00 0.01 -0.01 0.05 -0.09 0.04 36 1 -0.00 0.00 0.00 0.02 0.01 -0.09 0.09 0.01 -0.23 37 1 -0.04 0.05 0.15 0.02 -0.05 -0.09 0.00 -0.04 0.01 38 1 0.00 -0.04 -0.01 0.02 0.04 -0.07 0.02 0.02 -0.08 39 1 0.03 -0.19 -0.08 -0.00 0.05 -0.01 0.02 -0.07 -0.07 40 1 -0.06 -0.08 0.27 0.02 0.03 -0.09 -0.02 -0.01 0.09 41 1 -0.02 0.03 0.07 -0.00 0.02 -0.01 -0.01 0.06 0.04 42 1 0.38 -0.08 -0.09 0.36 -0.08 -0.06 0.29 -0.07 -0.13 43 1 0.53 0.05 -0.45 0.62 0.04 -0.54 0.22 0.12 -0.07 94 95 96 A A A Frequencies -- 1389.5565 1391.6636 1425.3751 Red. masses -- 3.5019 3.6044 4.0260 Frc consts -- 3.9838 4.1129 4.8193 IR Inten -- 230.1509 405.2086 76.1531 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 2 9 0.01 0.00 0.01 0.01 0.01 0.01 -0.03 0.00 -0.03 3 9 -0.01 -0.01 -0.00 -0.01 -0.00 -0.01 -0.01 0.01 -0.01 4 8 0.01 -0.02 -0.00 0.01 -0.01 -0.00 -0.01 -0.00 -0.00 5 1 -0.03 0.16 -0.00 -0.01 0.04 0.02 0.01 -0.14 0.01 6 7 0.03 0.04 -0.12 0.02 0.02 -0.07 0.00 0.00 -0.00 7 7 0.01 0.05 -0.07 0.01 0.03 -0.04 0.00 -0.00 -0.01 8 7 -0.04 -0.09 0.19 -0.04 -0.07 0.13 -0.01 -0.00 0.01 9 7 0.02 0.05 -0.07 -0.02 -0.08 0.10 0.00 -0.01 -0.01 10 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 0.00 -0.03 -0.01 0.00 -0.01 -0.01 -0.00 0.00 0.00 12 6 -0.02 -0.00 0.09 -0.01 0.01 0.05 0.00 -0.00 -0.01 13 6 0.07 0.01 -0.11 0.10 0.01 -0.11 -0.00 -0.01 -0.02 14 6 -0.05 0.07 0.01 -0.01 0.02 0.02 0.06 0.04 0.03 15 6 0.01 -0.08 0.02 0.02 0.06 0.01 -0.18 -0.09 -0.18 16 6 0.03 -0.03 0.03 -0.02 -0.02 -0.02 0.11 0.12 0.13 17 6 -0.05 0.08 -0.05 -0.00 -0.03 -0.01 0.10 -0.02 0.11 18 6 -0.00 -0.05 -0.00 -0.01 0.02 -0.01 -0.15 -0.19 -0.16 19 6 0.03 -0.01 0.04 0.01 -0.01 0.01 0.08 0.13 0.07 20 6 -0.01 0.09 -0.02 0.01 -0.02 0.01 0.07 -0.06 0.08 21 6 0.01 0.00 -0.03 -0.02 -0.01 0.03 0.00 -0.00 -0.01 22 6 -0.02 -0.01 0.05 0.01 -0.01 -0.06 -0.01 -0.00 0.03 23 6 -0.00 0.06 0.00 0.00 -0.10 -0.01 0.00 -0.01 -0.00 24 6 -0.01 -0.15 0.04 0.01 0.23 -0.06 0.00 0.01 -0.00 25 6 0.00 0.09 -0.03 0.00 -0.12 0.03 -0.00 -0.00 0.00 26 6 -0.02 -0.00 0.06 0.02 0.00 -0.09 0.00 -0.00 -0.01 27 6 0.02 -0.07 -0.06 -0.03 0.10 0.09 -0.00 0.01 0.01 28 6 0.00 0.06 -0.03 -0.00 -0.08 0.04 -0.00 -0.00 0.00 29 6 -0.02 -0.02 0.09 0.03 0.03 -0.13 0.00 -0.00 -0.01 30 6 0.01 -0.04 -0.03 -0.02 0.05 0.05 -0.00 0.00 0.01 31 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 32 1 -0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.02 -0.01 33 1 -0.04 0.05 0.20 -0.03 0.05 0.11 -0.00 0.01 0.02 34 1 0.04 -0.03 0.04 -0.03 -0.02 -0.04 -0.23 0.16 -0.31 35 1 0.01 -0.05 -0.01 -0.05 -0.04 -0.02 0.10 0.65 0.23 36 1 0.01 0.00 -0.01 0.06 0.02 -0.18 0.02 0.01 -0.07 37 1 0.01 0.03 -0.06 -0.02 -0.04 0.10 -0.00 -0.00 0.01 38 1 -0.01 -0.00 0.05 0.01 -0.00 -0.05 -0.00 -0.00 0.00 39 1 -0.03 0.12 0.09 0.05 -0.18 -0.13 0.00 -0.02 -0.01 40 1 0.04 0.03 -0.17 -0.06 -0.04 0.26 -0.00 -0.01 0.02 41 1 0.02 -0.05 -0.05 -0.02 0.06 0.06 0.00 -0.01 -0.00 42 1 -0.57 0.08 0.44 -0.57 0.10 0.38 -0.04 -0.03 0.15 43 1 0.09 -0.18 -0.29 -0.22 -0.18 -0.02 0.03 0.10 0.05 97 98 99 A A A Frequencies -- 1433.2485 1464.1629 1464.7254 Red. masses -- 4.3039 3.2460 1.6358 Frc consts -- 5.2090 4.0999 2.0678 IR Inten -- 18.2053 99.1788 127.6687 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 2 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 3 9 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 4 8 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 5 1 0.00 -0.03 -0.00 -0.00 0.04 -0.01 -0.00 0.03 -0.01 6 7 0.04 0.06 -0.19 0.00 0.01 -0.01 0.01 0.01 -0.03 7 7 -0.04 0.09 0.18 0.00 -0.01 -0.00 0.00 -0.01 -0.00 8 7 0.00 0.15 -0.02 -0.01 0.03 0.02 -0.02 0.05 0.05 9 7 -0.00 -0.00 0.00 0.01 0.04 -0.04 -0.00 -0.01 0.02 10 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 11 6 0.05 -0.20 -0.20 -0.00 0.00 0.00 0.00 0.00 -0.00 12 6 -0.05 -0.10 0.27 0.00 -0.02 -0.00 0.00 -0.04 0.00 13 6 0.02 -0.04 -0.00 -0.01 -0.02 -0.03 -0.01 -0.04 -0.10 14 6 0.01 -0.01 0.02 -0.02 0.00 0.01 -0.01 0.00 0.01 15 6 -0.01 -0.00 -0.01 0.01 -0.03 0.00 0.01 -0.05 0.00 16 6 0.00 0.01 0.00 -0.01 0.01 -0.01 -0.04 0.01 -0.05 17 6 0.01 -0.01 0.01 0.01 0.01 0.01 0.05 0.04 0.05 18 6 -0.00 -0.00 -0.00 0.01 0.01 0.02 0.03 -0.00 0.03 19 6 -0.00 0.01 -0.00 -0.03 -0.00 -0.03 -0.07 -0.00 -0.08 20 6 0.00 -0.01 0.00 0.01 0.01 0.01 0.04 0.01 0.04 21 6 -0.00 -0.00 -0.00 0.01 0.01 -0.04 -0.00 -0.01 0.01 22 6 0.00 0.00 -0.01 -0.01 -0.01 0.04 0.00 0.00 -0.02 23 6 0.00 -0.00 -0.00 0.00 0.04 -0.01 -0.00 -0.00 0.00 24 6 -0.00 0.00 0.00 -0.01 -0.12 0.04 0.00 0.02 -0.02 25 6 0.00 0.00 -0.00 0.00 0.11 -0.04 -0.00 -0.02 0.01 26 6 0.00 -0.00 -0.00 0.05 -0.08 -0.16 -0.01 0.01 0.03 27 6 -0.00 -0.00 0.00 -0.04 0.04 0.17 0.01 -0.00 -0.03 28 6 -0.00 0.00 0.00 0.00 0.11 -0.05 -0.00 -0.02 0.01 29 6 0.00 -0.00 -0.00 0.04 -0.09 -0.15 -0.01 0.01 0.02 30 6 -0.00 -0.00 0.00 -0.05 0.07 0.19 0.01 -0.01 -0.03 31 6 0.00 -0.00 0.00 -0.00 -0.02 0.01 0.00 0.00 -0.00 32 1 -0.01 0.34 0.03 0.00 -0.02 -0.01 0.01 -0.05 -0.03 33 1 0.06 -0.46 -0.24 -0.01 -0.00 0.03 -0.01 -0.01 0.06 34 1 -0.00 0.01 -0.00 0.05 0.01 0.06 0.13 0.01 0.18 35 1 0.01 0.03 0.01 0.03 0.00 0.01 0.06 0.06 0.05 36 1 -0.01 -0.01 0.03 -0.02 0.00 0.08 0.02 -0.00 -0.05 37 1 -0.00 0.00 0.00 0.01 0.02 -0.04 0.00 -0.01 -0.00 38 1 -0.00 -0.00 0.00 -0.08 -0.19 0.39 0.01 0.03 -0.07 39 1 0.00 -0.00 0.00 0.07 -0.38 -0.13 -0.01 0.06 0.01 40 1 -0.00 -0.00 0.00 -0.06 -0.20 0.30 0.01 0.03 -0.06 41 1 -0.00 -0.00 0.00 0.07 -0.41 -0.16 -0.01 0.06 0.02 42 1 0.06 0.01 -0.46 0.12 -0.07 0.14 0.31 -0.20 0.50 43 1 -0.27 -0.09 0.18 0.06 0.19 0.11 0.11 0.57 0.37 100 101 102 A A A Frequencies -- 1477.4003 1492.1968 1500.2193 Red. masses -- 2.5812 4.3959 3.3193 Frc consts -- 3.3195 5.7670 4.4016 IR Inten -- 184.4061 428.9465 29.1960 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00 2 9 0.03 0.03 0.03 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 9 0.01 0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 4 8 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 5 1 -0.00 0.01 0.04 0.00 -0.00 -0.00 0.00 -0.03 -0.00 6 7 0.00 0.01 -0.02 -0.00 0.00 -0.00 0.01 0.03 -0.06 7 7 0.00 -0.01 0.00 0.00 -0.00 -0.00 0.03 -0.10 -0.10 8 7 -0.02 0.04 0.02 -0.00 0.00 0.00 -0.05 0.24 0.19 9 7 0.00 0.00 -0.02 0.05 0.04 -0.18 -0.00 -0.01 0.00 10 7 0.00 -0.00 -0.00 0.01 -0.01 -0.02 -0.00 -0.00 0.00 11 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.02 0.10 0.09 12 6 0.00 -0.03 0.00 0.00 -0.00 -0.00 0.02 -0.19 -0.06 13 6 -0.02 -0.03 -0.06 -0.00 0.00 0.00 0.01 -0.05 -0.01 14 6 -0.01 -0.04 -0.01 -0.00 -0.00 -0.00 0.02 -0.02 -0.01 15 6 0.01 0.10 0.00 0.01 0.00 0.01 -0.00 0.01 -0.00 16 6 0.08 -0.03 0.09 -0.02 -0.01 -0.02 -0.00 -0.00 -0.00 17 6 -0.10 -0.09 -0.12 0.01 0.03 0.02 0.00 0.00 0.00 18 6 -0.03 0.04 -0.04 0.00 -0.02 0.00 -0.00 -0.01 -0.00 19 6 0.14 -0.02 0.15 -0.02 -0.00 -0.02 0.00 0.00 0.00 20 6 -0.10 -0.03 -0.11 0.02 0.00 0.02 0.00 -0.00 0.00 21 6 0.00 0.01 -0.01 0.01 0.02 -0.01 0.00 0.01 -0.01 22 6 -0.00 0.00 0.02 -0.02 0.01 0.07 -0.01 -0.01 0.02 23 6 0.00 -0.01 -0.01 0.04 -0.18 -0.15 0.00 -0.00 -0.00 24 6 -0.01 0.01 0.02 -0.09 0.11 0.35 0.00 0.02 -0.01 25 6 0.00 -0.00 -0.00 0.01 -0.02 -0.05 -0.00 -0.00 0.00 26 6 0.00 0.00 -0.01 0.02 0.04 -0.11 -0.00 0.00 0.01 27 6 0.00 -0.00 -0.00 0.00 -0.08 0.01 0.00 0.00 -0.00 28 6 -0.00 -0.00 0.01 -0.03 0.03 0.09 0.00 -0.01 0.00 29 6 -0.00 0.01 -0.00 0.01 0.07 -0.05 -0.00 0.00 0.00 30 6 0.00 -0.01 -0.01 0.02 -0.10 -0.06 0.00 -0.00 -0.00 31 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 32 1 0.00 -0.02 -0.02 0.00 -0.00 -0.00 0.03 -0.32 -0.09 33 1 -0.01 -0.02 0.03 -0.00 0.00 0.00 -0.07 0.00 0.31 34 1 -0.27 -0.02 -0.36 0.05 -0.01 0.08 0.00 -0.00 0.00 35 1 -0.14 -0.19 -0.13 0.03 0.04 0.03 0.00 0.01 0.00 36 1 -0.02 -0.00 0.12 -0.01 0.01 0.02 -0.02 0.01 0.05 37 1 -0.01 0.01 0.03 -0.11 0.21 0.42 0.00 -0.01 -0.00 38 1 -0.00 0.00 0.01 -0.08 -0.03 0.30 0.00 0.01 -0.02 39 1 -0.01 0.02 0.02 -0.08 0.23 0.26 0.00 0.00 -0.01 40 1 -0.01 0.00 0.02 -0.09 0.01 0.34 0.00 0.01 -0.01 41 1 -0.00 0.02 0.01 -0.07 0.24 0.21 -0.00 0.01 0.00 42 1 0.36 -0.17 0.32 0.01 0.00 -0.01 0.05 0.03 -0.71 43 1 0.09 0.46 0.29 -0.00 -0.01 -0.00 -0.15 -0.26 -0.06 103 104 105 A A A Frequencies -- 1560.6418 1573.4722 1579.2889 Red. masses -- 3.9762 4.8743 8.3364 Frc consts -- 5.7059 7.1101 12.2504 IR Inten -- 80.9998 69.0398 1125.9524 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 2 9 0.00 0.01 0.00 0.00 0.01 0.00 -0.01 -0.02 -0.01 3 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.00 4 8 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 5 1 0.00 -0.03 0.01 0.01 -0.04 0.01 0.00 -0.01 0.02 6 7 0.00 -0.01 -0.02 0.01 -0.02 -0.04 0.01 -0.01 -0.03 7 7 0.00 -0.01 -0.01 0.01 -0.03 -0.02 0.00 -0.02 -0.02 8 7 -0.00 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 9 7 -0.01 0.03 0.03 0.01 0.04 -0.04 0.00 0.05 -0.02 10 7 0.01 -0.01 -0.03 -0.01 0.01 0.02 -0.00 0.00 0.01 11 6 -0.00 0.02 0.02 -0.01 0.05 0.04 -0.01 0.04 0.03 12 6 -0.00 -0.00 0.02 -0.01 0.01 0.05 -0.01 0.01 0.05 13 6 0.01 -0.00 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.01 14 6 0.03 0.00 -0.04 0.03 0.01 -0.03 0.02 -0.05 -0.07 15 6 -0.03 -0.06 -0.03 -0.05 -0.13 -0.05 0.10 0.36 0.10 16 6 0.01 0.04 0.01 0.02 0.07 0.02 -0.07 -0.17 -0.07 17 6 0.01 -0.09 0.01 0.02 -0.15 0.02 -0.00 0.32 -0.02 18 6 0.00 0.06 0.01 0.02 0.12 0.02 -0.07 -0.30 -0.09 19 6 0.01 -0.02 0.01 0.00 -0.04 0.01 0.05 0.10 0.05 20 6 -0.01 0.06 -0.01 -0.00 0.11 -0.02 -0.01 -0.26 0.02 21 6 -0.07 -0.07 0.21 -0.06 -0.06 0.20 -0.08 -0.07 0.23 22 6 0.06 0.06 -0.21 0.06 0.06 -0.20 0.07 0.08 -0.23 23 6 -0.01 0.06 0.04 0.01 -0.04 -0.03 -0.01 0.03 0.03 24 6 0.02 -0.12 -0.06 -0.06 0.01 0.21 -0.02 -0.10 0.09 25 6 -0.04 0.07 0.15 0.05 -0.10 -0.16 0.01 -0.04 -0.04 26 6 0.02 0.05 -0.11 -0.01 -0.03 0.05 0.00 0.00 -0.02 27 6 0.02 -0.12 -0.04 -0.02 0.08 0.06 -0.01 -0.00 0.03 28 6 -0.04 0.07 0.12 0.03 0.00 -0.14 0.01 0.04 -0.06 29 6 0.02 0.04 -0.11 -0.03 -0.06 0.14 -0.01 -0.04 0.07 30 6 0.01 -0.10 -0.03 -0.02 0.11 0.02 -0.01 0.05 0.01 31 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 32 1 0.01 -0.06 -0.02 0.01 -0.12 -0.04 0.01 -0.10 -0.03 33 1 0.00 -0.03 -0.02 0.02 -0.07 -0.07 0.01 -0.06 -0.06 34 1 -0.03 0.05 -0.05 -0.04 0.09 -0.07 0.07 -0.20 0.14 35 1 -0.04 -0.05 -0.05 -0.05 -0.09 -0.09 0.08 0.24 0.22 36 1 0.10 -0.02 -0.32 0.10 -0.02 -0.30 0.08 -0.02 -0.26 37 1 0.02 -0.02 -0.09 -0.04 0.10 0.17 -0.01 0.04 0.03 38 1 -0.10 -0.03 0.43 0.07 0.01 -0.30 0.01 -0.00 -0.02 39 1 -0.09 0.25 0.27 0.07 -0.23 -0.19 0.01 -0.07 -0.03 40 1 -0.09 -0.04 0.36 0.09 0.02 -0.36 0.03 -0.01 -0.14 41 1 -0.08 0.22 0.24 0.08 -0.22 -0.25 0.03 -0.09 -0.10 42 1 -0.03 0.01 -0.02 -0.04 0.01 -0.01 0.06 -0.02 0.01 43 1 -0.03 -0.03 0.01 -0.04 -0.02 0.02 -0.05 0.05 0.07 106 107 108 A A A Frequencies -- 1583.5314 1628.5987 1649.8029 Red. masses -- 4.5639 7.0852 8.0909 Frc consts -- 6.7429 11.0721 12.9751 IR Inten -- 61.1651 0.4469 196.1187 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 2 9 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.00 0.02 3 9 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 4 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 5 1 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.03 0.03 6 7 0.04 -0.07 -0.18 -0.00 0.00 0.00 -0.00 0.00 0.00 7 7 0.02 -0.12 -0.09 -0.00 0.00 -0.00 0.00 0.00 -0.00 8 7 0.03 -0.04 -0.15 -0.00 0.00 0.00 -0.00 0.00 0.01 9 7 -0.00 -0.01 0.01 -0.00 0.04 0.00 0.00 0.00 0.00 10 7 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 0.00 11 6 -0.05 0.24 0.18 0.00 -0.00 -0.00 0.00 -0.00 -0.00 12 6 -0.07 0.11 0.30 0.00 -0.00 -0.00 0.00 -0.00 -0.01 13 6 -0.01 -0.00 0.03 0.00 -0.00 -0.00 0.01 -0.00 0.00 14 6 -0.01 0.01 0.02 0.00 -0.00 -0.01 0.02 0.00 -0.02 15 6 0.00 -0.01 0.00 0.00 0.01 0.00 -0.13 0.03 -0.14 16 6 0.01 -0.00 0.01 -0.01 -0.00 -0.01 0.28 -0.07 0.32 17 6 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.21 0.15 -0.25 18 6 0.00 0.00 0.01 -0.00 -0.01 -0.01 0.15 0.07 0.16 19 6 -0.01 0.00 -0.01 0.01 0.00 0.01 -0.25 0.03 -0.28 20 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.15 -0.19 0.18 21 6 0.02 0.02 -0.08 -0.02 -0.02 0.05 -0.02 -0.01 0.05 22 6 -0.02 -0.02 0.07 0.02 0.01 -0.06 0.01 0.01 -0.03 23 6 -0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 -0.01 24 6 0.01 0.01 -0.04 -0.01 -0.09 0.06 -0.00 0.01 0.01 25 6 -0.01 0.02 0.02 0.01 0.37 -0.16 0.00 0.00 -0.01 26 6 -0.00 0.00 0.00 -0.03 -0.19 0.17 -0.00 -0.00 0.00 27 6 0.00 -0.00 -0.01 -0.03 0.27 0.04 0.00 0.00 -0.00 28 6 -0.00 -0.01 0.02 0.00 -0.33 0.10 0.00 -0.00 0.00 29 6 0.00 0.01 -0.02 0.02 0.16 -0.14 0.00 0.00 -0.00 30 6 0.00 -0.02 -0.00 0.02 -0.24 -0.02 -0.00 -0.00 0.00 31 6 0.00 0.00 -0.00 0.00 0.02 -0.01 0.00 0.00 -0.00 32 1 0.06 -0.55 -0.16 -0.00 0.00 0.00 -0.00 0.00 0.00 33 1 0.09 -0.37 -0.42 -0.00 0.00 0.00 -0.00 0.01 0.01 34 1 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.32 -0.05 -0.40 35 1 0.01 -0.01 -0.00 0.00 0.01 0.00 0.02 -0.26 0.04 36 1 -0.03 0.00 0.10 0.02 -0.01 -0.07 0.02 0.01 -0.10 37 1 0.01 -0.02 -0.03 -0.01 0.07 0.05 -0.00 0.01 0.02 38 1 -0.00 -0.00 0.02 0.09 -0.13 -0.34 0.00 -0.00 -0.01 39 1 -0.01 0.03 0.01 0.10 -0.17 -0.33 0.00 -0.00 -0.00 40 1 -0.01 0.00 0.05 -0.07 0.12 0.23 -0.00 0.00 0.00 41 1 -0.01 0.03 0.04 -0.07 0.07 0.25 -0.00 -0.00 0.00 42 1 0.01 -0.01 0.07 -0.00 0.00 -0.00 -0.05 0.01 -0.01 43 1 -0.03 0.07 0.11 -0.01 -0.00 0.00 0.00 -0.02 -0.01 109 110 111 A A A Frequencies -- 1681.4006 2364.7093 3121.1087 Red. masses -- 6.1000 12.6792 1.0652 Frc consts -- 10.1606 41.7731 6.1139 IR Inten -- 35.0516 186.2722 8.5163 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 2 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 3 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 4 8 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 6 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 7 7 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 8 7 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 9 7 -0.00 0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 10 7 0.00 -0.01 -0.02 0.15 -0.20 -0.53 -0.00 0.00 0.00 11 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 12 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 13 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.05 0.01 -0.05 14 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 15 6 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 16 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 17 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 18 6 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 19 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 20 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 21 6 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 22 6 0.01 -0.00 -0.03 -0.00 0.00 0.00 -0.00 -0.00 0.00 23 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 24 6 -0.01 0.01 0.04 -0.00 -0.00 0.00 -0.00 -0.00 0.00 25 6 0.05 -0.06 -0.20 0.00 -0.00 -0.00 -0.00 0.00 0.00 26 6 -0.08 0.02 0.31 -0.00 0.00 0.01 0.00 -0.00 0.00 27 6 0.07 -0.16 -0.24 0.00 -0.01 -0.01 0.00 -0.00 0.00 28 6 -0.05 0.06 0.17 0.03 -0.04 -0.11 -0.00 0.00 0.00 29 6 0.08 -0.02 -0.30 0.00 0.00 -0.01 -0.00 0.00 0.00 30 6 -0.08 0.17 0.25 -0.00 0.00 0.01 0.00 -0.00 0.00 31 6 0.00 -0.00 -0.01 -0.20 0.27 0.73 0.00 -0.00 -0.00 32 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 33 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 34 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 35 1 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 36 1 0.01 -0.00 -0.02 -0.00 0.00 0.00 0.00 -0.01 -0.00 37 1 -0.00 0.02 0.02 0.00 -0.00 -0.00 -0.00 -0.00 0.00 38 1 0.07 0.14 -0.36 -0.00 0.00 0.00 -0.00 0.00 -0.00 39 1 -0.06 0.32 0.13 0.00 0.00 -0.00 0.00 0.00 -0.00 40 1 -0.07 -0.15 0.32 0.00 -0.01 0.00 0.00 -0.00 -0.00 41 1 0.06 -0.33 -0.13 -0.00 -0.00 0.00 -0.00 -0.00 0.00 42 1 0.00 0.00 -0.00 0.00 -0.00 0.00 0.09 0.40 0.05 43 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.48 -0.52 0.57 112 113 114 A A A Frequencies -- 3172.6732 3215.6077 3231.0661 Red. masses -- 1.0887 1.1027 1.0888 Frc consts -- 6.4569 6.7178 6.6969 IR Inten -- 188.9047 1.1712 5.5906 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 3 9 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 4 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 5 1 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 6 7 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 7 7 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 8 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 9 7 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 11 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 12 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 -0.00 -0.09 0.01 0.00 -0.00 0.00 14 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 15 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 16 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 17 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 18 6 -0.06 0.04 -0.05 -0.00 0.00 -0.00 0.00 -0.00 0.00 19 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 21 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 22 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 23 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 24 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 25 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 26 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.07 -0.01 27 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.03 -0.03 28 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 29 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 30 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 31 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 32 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 33 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 34 1 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 35 1 0.65 -0.47 0.59 0.00 -0.00 0.00 -0.00 0.00 -0.00 36 1 0.00 -0.01 -0.00 -0.00 -0.03 -0.00 0.00 0.00 0.00 37 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.04 0.03 38 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.10 0.81 0.11 39 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.07 -0.35 0.42 40 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.08 0.01 41 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.03 0.04 42 1 -0.00 -0.00 -0.00 0.22 0.88 0.12 0.00 0.00 0.00 43 1 0.00 -0.00 0.00 -0.21 0.22 -0.25 -0.00 0.00 -0.00 115 116 117 A A A Frequencies -- 3236.8393 3245.9293 3246.4149 Red. masses -- 1.0899 1.0963 1.0890 Frc consts -- 6.7278 6.8055 6.7620 IR Inten -- 1.2228 9.0420 18.9006 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 2 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 3 9 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 4 8 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 5 1 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 6 7 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 7 7 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 8 7 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 9 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 10 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 11 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 12 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 13 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 14 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 16 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.02 0.00 17 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 18 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 20 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.00 -0.08 -0.01 22 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 23 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 24 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 25 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 26 6 -0.00 0.01 0.00 -0.01 0.05 0.01 -0.00 0.00 0.00 27 6 -0.00 -0.00 0.00 0.01 0.05 -0.06 0.00 0.00 -0.00 28 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 29 6 0.01 -0.07 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 30 6 0.01 0.03 -0.03 0.00 0.01 -0.01 0.00 0.00 -0.00 31 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 32 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 33 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.02 0.00 -0.00 -0.17 -0.00 35 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 36 1 -0.00 -0.00 -0.00 -0.00 -0.07 -0.01 0.01 0.97 0.11 37 1 0.00 0.00 -0.00 0.01 0.03 -0.02 -0.00 -0.01 0.00 38 1 0.01 -0.08 -0.01 0.07 -0.54 -0.08 0.00 -0.04 -0.01 39 1 0.01 0.04 -0.05 -0.11 -0.52 0.62 -0.01 -0.04 0.04 40 1 -0.10 0.84 0.13 0.01 -0.05 -0.01 0.00 -0.01 -0.00 41 1 -0.07 -0.32 0.38 -0.01 -0.07 0.08 -0.00 -0.01 0.01 42 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.03 0.00 43 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 118 119 120 A A A Frequencies -- 3247.1267 3251.0558 3285.6146 Red. masses -- 1.0912 1.0958 1.0975 Frc consts -- 6.7787 6.8236 6.9802 IR Inten -- 1.9568 2.6967 4.9215 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 4 8 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 5 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 6 7 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 7 7 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 8 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 9 7 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.02 0.04 -0.08 12 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 13 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 14 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 15 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 16 6 -0.00 -0.09 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 17 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 18 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 19 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 20 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 21 6 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 23 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 24 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 25 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 26 6 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 27 6 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.00 0.00 28 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 29 6 0.00 -0.00 -0.00 -0.01 0.04 0.01 -0.00 0.00 0.00 30 6 -0.00 -0.00 0.00 0.01 0.05 -0.06 0.00 0.00 -0.00 31 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 32 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.18 -0.42 0.88 33 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.08 0.05 34 1 0.01 0.98 0.03 0.00 0.00 0.00 -0.00 -0.00 -0.00 35 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 36 1 0.00 0.17 0.02 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 37 1 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 38 1 -0.00 0.00 0.00 -0.01 0.07 0.01 -0.00 0.00 0.00 39 1 0.00 0.00 -0.01 0.01 0.06 -0.08 0.00 0.00 -0.00 40 1 -0.00 0.00 0.00 0.06 -0.49 -0.08 0.00 -0.00 -0.00 41 1 0.00 0.00 -0.00 -0.12 -0.54 0.65 -0.00 -0.00 0.00 42 1 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 43 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 121 122 123 A A A Frequencies -- 3291.4488 3305.3419 3823.6621 Red. masses -- 1.0942 1.1002 1.0663 Frc consts -- 6.9840 7.0823 9.1849 IR Inten -- 28.7036 1.3806 51.4798 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 2 9 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 3 9 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 4 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.06 -0.01 -0.00 5 1 0.00 0.00 -0.00 -0.00 0.00 0.00 0.98 0.21 0.05 6 7 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 7 7 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 8 7 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 9 7 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 10 7 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 11 6 0.00 0.00 -0.00 0.00 0.01 -0.01 0.00 0.00 -0.00 12 6 -0.00 -0.00 0.00 -0.01 -0.08 0.05 -0.00 0.00 0.00 13 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 14 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 16 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 18 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 19 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 20 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 21 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 22 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 23 6 -0.01 -0.07 0.05 0.00 0.00 -0.00 0.00 0.00 -0.00 24 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 25 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 26 6 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 27 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 28 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 29 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 30 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 31 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 32 1 -0.00 -0.00 0.00 -0.02 -0.04 0.08 -0.00 0.00 -0.00 33 1 0.00 0.00 -0.00 0.09 0.84 -0.52 -0.00 0.00 0.00 34 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 35 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 36 1 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 37 1 0.14 0.81 -0.56 -0.00 -0.00 0.00 -0.00 -0.00 0.00 38 1 -0.01 0.06 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 39 1 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 40 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 41 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 42 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 43 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 9 and mass 18.99840 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 7 and mass 14.00307 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 6 and mass 12.00000 Atom 31 has atomic number 6 and mass 12.00000 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 1 and mass 1.00783 Atom 41 has atomic number 1 and mass 1.00783 Atom 42 has atomic number 1 and mass 1.00783 Atom 43 has atomic number 1 and mass 1.00783 Molecular mass: 421.08089 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 5729.73503******************** X -0.20927 -0.67807 0.70457 Y 0.01627 0.71801 0.69584 Z 0.97772 -0.15709 0.13923 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01512 0.00280 0.00265 Rotational constants (GHZ): 0.31498 0.05834 0.05521 Zero-point vibrational energy 801755.6 (Joules/Mol) 191.62419 (Kcal/Mol) Warning -- explicit consideration of 41 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 18.85 24.14 40.56 44.57 61.88 (Kelvin) 64.10 83.66 90.36 123.62 150.22 184.22 199.92 221.44 236.07 250.04 274.35 317.26 344.16 395.18 410.07 421.74 448.89 494.30 515.10 540.16 566.83 576.04 583.81 640.23 647.30 663.35 695.76 704.25 772.08 781.95 803.06 817.46 819.86 835.05 853.38 864.99 916.11 946.04 960.86 964.13 971.43 1003.20 1004.61 1070.07 1077.93 1116.61 1136.96 1149.10 1176.80 1215.92 1221.39 1233.36 1246.38 1255.76 1264.28 1294.31 1300.97 1309.31 1345.52 1364.91 1406.49 1410.65 1442.65 1445.72 1484.53 1490.98 1504.12 1514.88 1583.19 1653.04 1693.92 1698.25 1716.54 1740.18 1747.59 1785.00 1789.61 1799.66 1812.22 1837.72 1860.16 1880.43 1909.68 1917.79 1929.65 1959.85 1972.84 1988.50 1999.26 2002.29 2050.80 2062.12 2106.60 2107.41 2125.65 2146.94 2158.48 2245.42 2263.88 2272.24 2278.35 2343.19 2373.70 2419.16 3402.29 4490.58 4564.77 4626.54 4648.78 4657.09 4670.17 4670.87 4671.89 4677.54 4727.27 4735.66 4755.65 5501.40 Zero-point correction= 0.305373 (Hartree/Particle) Thermal correction to Energy= 0.330435 Thermal correction to Enthalpy= 0.331379 Thermal correction to Gibbs Free Energy= 0.246063 Sum of electronic and zero-point Energies= -1753.236094 Sum of electronic and thermal Energies= -1753.211032 Sum of electronic and thermal Enthalpies= -1753.210087 Sum of electronic and thermal Free Energies= -1753.295403 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 207.351 95.452 179.562 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.003 Rotational 0.889 2.981 37.003 Vibrational 205.574 89.490 98.556 Vibration 1 0.593 1.987 7.475 Vibration 2 0.593 1.986 6.983 Vibration 3 0.593 1.984 5.953 Vibration 4 0.594 1.984 5.766 Vibration 5 0.595 1.980 5.116 Vibration 6 0.595 1.980 5.046 Vibration 7 0.596 1.974 4.519 Vibration 8 0.597 1.972 4.367 Vibration 9 0.601 1.959 3.751 Vibration 10 0.605 1.946 3.370 Vibration 11 0.611 1.925 2.975 Vibration 12 0.615 1.914 2.818 Vibration 13 0.619 1.898 2.623 Vibration 14 0.623 1.887 2.502 Vibration 15 0.627 1.875 2.394 Vibration 16 0.634 1.853 2.221 Vibration 17 0.647 1.810 1.955 Vibration 18 0.657 1.781 1.809 Vibration 19 0.677 1.720 1.567 Vibration 20 0.683 1.701 1.503 Vibration 21 0.688 1.687 1.456 Vibration 22 0.700 1.651 1.352 Vibration 23 0.722 1.588 1.196 Vibration 24 0.733 1.559 1.131 Vibration 25 0.746 1.522 1.058 Vibration 26 0.761 1.483 0.985 Vibration 27 0.766 1.469 0.961 Vibration 28 0.771 1.458 0.942 Vibration 29 0.804 1.372 0.811 Vibration 30 0.809 1.361 0.796 Vibration 31 0.819 1.336 0.763 Vibration 32 0.840 1.286 0.700 Vibration 33 0.845 1.273 0.685 Vibration 34 0.892 1.169 0.573 Vibration 35 0.899 1.154 0.558 Vibration 36 0.914 1.122 0.528 Vibration 37 0.924 1.100 0.508 Vibration 38 0.926 1.097 0.505 Vibration 39 0.937 1.074 0.485 Vibration 40 0.951 1.046 0.462 Vibration 41 0.959 1.029 0.448 Q Log10(Q) Ln(Q) Total Bot 0.658897-113 -113.181182 -260.609303 Total V=0 0.190691D+28 27.280330 62.815281 Vib (Bot) 0.712035-129 -129.147499 -297.373105 Vib (Bot) 1 0.158164D+02 1.199108 2.761047 Vib (Bot) 2 0.123465D+02 1.091543 2.513372 Vib (Bot) 3 0.734593D+01 0.866047 1.994147 Vib (Bot) 4 0.668345D+01 0.825001 1.899635 Vib (Bot) 5 0.480974D+01 0.682122 1.570644 Vib (Bot) 6 0.464204D+01 0.666709 1.535155 Vib (Bot) 7 0.355224D+01 0.550502 1.267577 Vib (Bot) 8 0.328705D+01 0.516807 1.189991 Vib (Bot) 9 0.239473D+01 0.379256 0.873269 Vib (Bot) 10 0.196389D+01 0.293118 0.674929 Vib (Bot) 11 0.159297D+01 0.202208 0.465602 Vib (Bot) 12 0.146380D+01 0.165483 0.381038 Vib (Bot) 13 0.131598D+01 0.119249 0.274581 Vib (Bot) 14 0.123059D+01 0.090115 0.207498 Vib (Bot) 15 0.115816D+01 0.063767 0.146830 Vib (Bot) 16 0.104935D+01 0.020920 0.048169 Vib (Bot) 17 0.896845D+00 -0.047283 -0.108872 Vib (Bot) 18 0.820024D+00 -0.086174 -0.198422 Vib (Bot) 19 0.701947D+00 -0.153696 -0.353898 Vib (Bot) 20 0.672778D+00 -0.172128 -0.396340 Vib (Bot) 21 0.651272D+00 -0.186237 -0.428827 Vib (Bot) 22 0.605382D+00 -0.217971 -0.501896 Vib (Bot) 23 0.539254D+00 -0.268207 -0.617568 Vib (Bot) 24 0.512639D+00 -0.290188 -0.668182 Vib (Bot) 25 0.483133D+00 -0.315933 -0.727463 Vib (Bot) 26 0.454399D+00 -0.342563 -0.788779 Vib (Bot) 27 0.445057D+00 -0.351584 -0.809552 Vib (Bot) 28 0.437398D+00 -0.359123 -0.826912 Vib (Bot) 29 0.386943D+00 -0.412353 -0.949477 Vib (Bot) 30 0.381200D+00 -0.418847 -0.964431 Vib (Bot) 31 0.368592D+00 -0.433455 -0.998066 Vib (Bot) 32 0.344793D+00 -0.462442 -1.064811 Vib (Bot) 33 0.338894D+00 -0.469936 -1.082069 Vib (Bot) 34 0.296184D+00 -0.528438 -1.216774 Vib (Bot) 35 0.290557D+00 -0.536769 -1.235955 Vib (Bot) 36 0.278956D+00 -0.554464 -1.276701 Vib (Bot) 37 0.271376D+00 -0.566429 -1.304251 Vib (Bot) 38 0.270133D+00 -0.568422 -1.308840 Vib (Bot) 39 0.262449D+00 -0.580956 -1.337700 Vib (Bot) 40 0.253529D+00 -0.595973 -1.372279 Vib (Bot) 41 0.248061D+00 -0.605441 -1.394079 Vib (V=0) 0.206069D+12 11.314013 26.051479 Vib (V=0) 1 0.163243D+02 1.212835 2.792655 Vib (V=0) 2 0.128566D+02 1.109126 2.553858 Vib (V=0) 3 0.786293D+01 0.895584 2.062159 Vib (V=0) 4 0.720213D+01 0.857461 1.974377 Vib (V=0) 5 0.533566D+01 0.727188 1.674413 Vib (V=0) 6 0.516889D+01 0.713398 1.642659 Vib (V=0) 7 0.408725D+01 0.611431 1.407873 Vib (V=0) 8 0.382486D+01 0.582616 1.341523 Vib (V=0) 9 0.294637D+01 0.469287 1.080573 Vib (V=0) 10 0.252654D+01 0.402527 0.926852 Vib (V=0) 11 0.216960D+01 0.336380 0.774543 Vib (V=0) 12 0.204684D+01 0.311084 0.716298 Vib (V=0) 13 0.190776D+01 0.280525 0.645932 Vib (V=0) 14 0.182829D+01 0.262046 0.603383 Vib (V=0) 15 0.176148D+01 0.245877 0.566153 Vib (V=0) 16 0.166238D+01 0.220731 0.508251 Vib (V=0) 17 0.152681D+01 0.183784 0.423178 Vib (V=0) 18 0.146044D+01 0.164483 0.378736 Vib (V=0) 19 0.136182D+01 0.134119 0.308820 Vib (V=0) 20 0.133823D+01 0.126531 0.291348 Vib (V=0) 21 0.132107D+01 0.120926 0.278442 Vib (V=0) 22 0.128517D+01 0.108960 0.250889 Vib (V=0) 23 0.123539D+01 0.091803 0.211385 Vib (V=0) 24 0.121610D+01 0.084969 0.195649 Vib (V=0) 25 0.119528D+01 0.077471 0.178383 Vib (V=0) 26 0.117563D+01 0.070271 0.161806 Vib (V=0) 27 0.116938D+01 0.067957 0.156478 Vib (V=0) 28 0.116432D+01 0.066071 0.152134 Vib (V=0) 29 0.113224D+01 0.053938 0.124196 Vib (V=0) 30 0.112874D+01 0.052594 0.121102 Vib (V=0) 31 0.112118D+01 0.049674 0.114378 Vib (V=0) 32 0.110736D+01 0.044288 0.101976 Vib (V=0) 33 0.110403D+01 0.042980 0.098965 Vib (V=0) 34 0.108114D+01 0.033882 0.078017 Vib (V=0) 35 0.107829D+01 0.032737 0.075380 Vib (V=0) 36 0.107255D+01 0.030419 0.070041 Vib (V=0) 37 0.106890D+01 0.028936 0.066628 Vib (V=0) 38 0.106831D+01 0.028696 0.066074 Vib (V=0) 39 0.106469D+01 0.027225 0.062687 Vib (V=0) 40 0.106060D+01 0.025553 0.058838 Vib (V=0) 41 0.105815D+01 0.024548 0.056525 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.339627D+09 8.531002 19.643358 Rotational 0.272467D+08 7.435314 17.120443 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000417 0.000000034 0.000000044 2 9 -0.000001178 -0.000000424 0.000000547 3 9 -0.000000749 -0.000000004 -0.000000269 4 8 -0.000000244 0.000000006 -0.000000072 5 1 -0.000000218 -0.000000098 0.000000138 6 7 -0.000000993 0.000000162 -0.000000612 7 7 -0.000001015 0.000000168 -0.000000628 8 7 -0.000000705 0.000000163 -0.000000547 9 7 0.000000395 0.000000032 0.000000022 10 7 0.000001803 0.000000027 0.000000449 11 6 -0.000001176 0.000000159 -0.000000648 12 6 -0.000000698 0.000000172 -0.000000560 13 6 -0.000000459 0.000000181 -0.000000474 14 6 -0.000000353 0.000000029 -0.000000150 15 6 -0.000000670 -0.000000071 0.000000023 16 6 -0.000000768 -0.000000215 0.000000235 17 6 -0.000001058 -0.000000321 0.000000350 18 6 -0.000001194 -0.000000281 0.000000342 19 6 -0.000001077 -0.000000249 0.000000137 20 6 -0.000000825 -0.000000072 -0.000000028 21 6 -0.000000129 0.000000037 -0.000000090 22 6 0.000000203 0.000000037 -0.000000014 23 6 0.000000753 0.000000013 0.000000150 24 6 0.000000690 0.000000033 0.000000162 25 6 0.000000932 0.000000037 0.000000210 26 6 0.000001254 0.000000045 0.000000271 27 6 0.000001474 0.000000048 0.000000343 28 6 0.000001388 0.000000028 0.000000324 29 6 0.000001068 0.000000011 0.000000275 30 6 0.000000845 0.000000011 0.000000212 31 6 0.000001627 0.000000013 0.000000368 32 1 -0.000001433 0.000000149 -0.000000706 33 1 -0.000000480 0.000000180 -0.000000502 34 1 -0.000000680 -0.000000213 0.000000250 35 1 -0.000001407 -0.000000414 0.000000469 36 1 -0.000000205 0.000000018 -0.000000128 37 1 0.000000970 0.000000012 0.000000220 38 1 0.000001339 0.000000039 0.000000273 39 1 0.000001732 0.000000049 0.000000382 40 1 0.000000991 0.000000001 0.000000262 41 1 0.000000593 0.000000010 0.000000149 42 1 -0.000000529 0.000000200 -0.000000578 43 1 -0.000000232 0.000000257 -0.000000602 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001803 RMS 0.000000603 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000044 RMS 0.000000011 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00060 0.00292 0.00329 0.00508 0.00637 Eigenvalues --- 0.00818 0.01079 0.01282 0.01510 0.01568 Eigenvalues --- 0.01620 0.01675 0.01747 0.01842 0.01845 Eigenvalues --- 0.02040 0.02070 0.02295 0.02332 0.02348 Eigenvalues --- 0.02439 0.02599 0.02622 0.02701 0.02730 Eigenvalues --- 0.02757 0.02851 0.03089 0.03300 0.03528 Eigenvalues --- 0.03751 0.04238 0.04290 0.04721 0.05119 Eigenvalues --- 0.05592 0.05873 0.06372 0.06508 0.07021 Eigenvalues --- 0.07347 0.07980 0.08279 0.09844 0.10690 Eigenvalues --- 0.10741 0.11078 0.11286 0.11346 0.11673 Eigenvalues --- 0.11815 0.11924 0.11967 0.12293 0.12737 Eigenvalues --- 0.14066 0.14906 0.15471 0.15663 0.16141 Eigenvalues --- 0.17709 0.17781 0.18081 0.18199 0.19007 Eigenvalues --- 0.19350 0.19550 0.19865 0.20515 0.21329 Eigenvalues --- 0.22488 0.23418 0.23622 0.24453 0.25720 Eigenvalues --- 0.26826 0.27522 0.27907 0.28168 0.29734 Eigenvalues --- 0.30803 0.31763 0.32328 0.34613 0.34660 Eigenvalues --- 0.35245 0.35430 0.35972 0.36245 0.36753 Eigenvalues --- 0.36835 0.36925 0.37215 0.37387 0.37416 Eigenvalues --- 0.37758 0.37876 0.37898 0.38313 0.38406 Eigenvalues --- 0.39674 0.40206 0.40412 0.41558 0.43212 Eigenvalues --- 0.43280 0.43399 0.44130 0.44729 0.46805 Eigenvalues --- 0.47360 0.47613 0.48160 0.49247 0.50237 Eigenvalues --- 0.52187 0.52656 0.52852 0.53422 0.53955 Eigenvalues --- 0.56100 0.62477 1.26068 Angle between quadratic step and forces= 61.38 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00003966 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35171 -0.00000 0.00000 -0.00000 -0.00000 3.35171 R2 3.19143 0.00000 0.00000 0.00000 0.00000 3.19143 R3 2.54395 0.00000 0.00000 -0.00000 -0.00000 2.54395 R4 2.58843 -0.00000 0.00000 -0.00000 -0.00000 2.58843 R5 1.82716 -0.00000 0.00000 -0.00000 -0.00000 1.82715 R6 2.66266 -0.00000 0.00000 -0.00000 -0.00000 2.66266 R7 2.56906 0.00000 0.00000 -0.00000 -0.00000 2.56906 R8 2.49480 -0.00000 0.00000 0.00000 0.00000 2.49480 R9 2.55550 0.00000 0.00000 0.00000 0.00000 2.55550 R10 2.49586 -0.00000 0.00000 -0.00000 -0.00000 2.49586 R11 2.54658 -0.00000 0.00000 -0.00000 -0.00000 2.54658 R12 2.72388 0.00000 0.00000 0.00000 0.00000 2.72388 R13 2.53409 -0.00000 0.00000 -0.00000 -0.00000 2.53409 R14 2.53330 0.00000 0.00000 0.00000 0.00000 2.53330 R15 2.19714 0.00000 0.00000 0.00000 0.00000 2.19714 R16 2.04410 -0.00000 0.00000 -0.00000 -0.00000 2.04410 R17 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92773 -0.00000 0.00000 -0.00000 -0.00000 2.92773 R19 2.05594 -0.00000 0.00000 -0.00000 -0.00000 2.05594 R20 2.06522 -0.00000 0.00000 -0.00000 -0.00000 2.06522 R21 2.96134 -0.00000 0.00000 0.00000 0.00000 2.96134 R22 2.79193 -0.00000 0.00000 -0.00000 -0.00000 2.79193 R23 2.64311 -0.00000 0.00000 0.00000 0.00000 2.64311 R24 2.63810 -0.00000 0.00000 0.00000 0.00000 2.63810 R25 2.62214 0.00000 0.00000 -0.00000 -0.00000 2.62214 R26 2.04746 0.00000 0.00000 0.00000 0.00000 2.04746 R27 2.64087 0.00000 0.00000 0.00000 0.00000 2.64087 R28 2.60852 -0.00000 0.00000 -0.00000 -0.00000 2.60852 R29 2.05886 0.00000 0.00000 0.00000 0.00000 2.05886 R30 2.58381 -0.00000 0.00000 -0.00000 -0.00000 2.58381 R31 2.61470 -0.00000 0.00000 0.00000 0.00000 2.61470 R32 2.05049 -0.00000 0.00000 -0.00000 -0.00000 2.05049 R33 2.64925 0.00000 0.00000 0.00000 0.00000 2.64925 R34 2.04380 0.00000 0.00000 0.00000 0.00000 2.04380 R35 2.78098 0.00000 0.00000 0.00000 0.00000 2.78098 R36 2.64897 0.00000 0.00000 0.00000 0.00000 2.64897 R37 2.65011 -0.00000 0.00000 0.00000 0.00000 2.65011 R38 2.61927 0.00000 0.00000 -0.00000 -0.00000 2.61927 R39 2.04967 0.00000 0.00000 -0.00000 -0.00000 2.04967 R40 2.64884 -0.00000 0.00000 -0.00000 -0.00000 2.64884 R41 2.04929 -0.00000 0.00000 -0.00000 -0.00000 2.04929 R42 2.64986 -0.00000 0.00000 -0.00000 -0.00000 2.64986 R43 2.70227 -0.00000 0.00000 -0.00000 -0.00000 2.70227 R44 2.61788 -0.00000 0.00000 -0.00000 -0.00000 2.61788 R45 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R46 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 A1 1.55408 0.00000 0.00000 0.00000 0.00000 1.55408 A2 1.90395 0.00000 0.00000 0.00000 0.00000 1.90395 A3 1.78736 0.00000 0.00000 -0.00000 -0.00000 1.78736 A4 1.78522 -0.00000 0.00000 -0.00000 -0.00000 1.78522 A5 1.91534 -0.00000 0.00000 -0.00000 -0.00000 1.91534 A6 2.11169 -0.00000 0.00000 -0.00000 -0.00000 2.11169 A7 2.25562 0.00000 0.00000 0.00000 0.00000 2.25562 A8 1.95879 0.00000 0.00000 0.00000 0.00000 1.95879 A9 2.01111 0.00000 0.00000 0.00000 0.00000 2.01111 A10 2.15108 -0.00000 0.00000 -0.00000 -0.00000 2.15108 A11 2.12097 -0.00000 0.00000 -0.00000 -0.00000 2.12097 A12 1.92573 0.00000 0.00000 0.00000 0.00000 1.92573 A13 2.21571 0.00000 0.00000 -0.00000 -0.00000 2.21571 A14 2.14175 -0.00000 0.00000 -0.00000 -0.00000 2.14175 A15 1.96064 -0.00000 0.00000 -0.00000 -0.00000 1.96064 A16 1.87779 -0.00000 0.00000 -0.00000 -0.00000 1.87779 A17 1.90825 -0.00000 0.00000 -0.00000 -0.00000 1.90825 A18 1.92050 -0.00000 0.00000 0.00000 0.00000 1.92050 A19 1.88329 0.00000 0.00000 -0.00000 -0.00000 1.88329 A20 1.91325 -0.00000 0.00000 0.00000 0.00000 1.91325 A21 1.83657 0.00000 0.00000 0.00000 0.00000 1.83657 A22 1.95189 -0.00000 0.00000 0.00000 0.00000 1.95189 A23 1.95713 0.00000 0.00000 0.00000 0.00000 1.95713 A24 1.93242 0.00000 0.00000 0.00000 0.00000 1.93242 A25 1.93987 -0.00000 0.00000 0.00000 0.00000 1.93987 A26 1.84811 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2.04205 A45 2.00983 0.00000 0.00000 -0.00000 -0.00000 2.00982 A46 1.96597 -0.00000 0.00000 -0.00000 -0.00000 1.96597 A47 2.19053 0.00000 0.00000 0.00000 0.00000 2.19053 A48 2.12545 -0.00000 0.00000 0.00000 0.00000 2.12545 A49 1.94827 -0.00000 0.00000 0.00000 0.00000 1.94827 A50 2.09913 0.00000 0.00000 -0.00000 -0.00000 2.09913 A51 2.23575 0.00000 0.00000 0.00000 0.00000 2.23575 A52 1.99761 -0.00000 0.00000 -0.00000 -0.00000 1.99761 A53 2.09658 0.00000 0.00000 -0.00000 -0.00000 2.09658 A54 2.18894 0.00000 0.00000 0.00000 0.00000 2.18894 A55 2.12328 0.00000 0.00000 0.00000 0.00000 2.12328 A56 2.08081 0.00000 0.00000 -0.00000 -0.00000 2.08081 A57 2.07910 -0.00000 0.00000 -0.00000 -0.00000 2.07910 A58 2.10587 -0.00000 0.00000 0.00000 0.00000 2.10587 A59 2.10805 0.00000 0.00000 0.00000 0.00000 2.10805 A60 2.06926 -0.00000 0.00000 -0.00000 -0.00000 2.06926 A61 2.08989 -0.00000 0.00000 0.00000 0.00000 2.08989 A62 2.09968 0.00000 0.00000 -0.00000 -0.00000 2.09968 A63 2.09362 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00247 D9 3.13680 0.00000 0.00000 0.00000 0.00000 3.13680 D10 -0.00473 -0.00000 0.00000 -0.00000 -0.00000 -0.00473 D11 3.13787 0.00000 0.00000 0.00000 0.00000 3.13787 D12 -0.00371 0.00000 0.00000 -0.00000 -0.00000 -0.00371 D13 -3.11325 0.00000 0.00000 0.00000 0.00000 -3.11325 D14 0.00075 -0.00000 0.00000 0.00000 0.00000 0.00075 D15 -3.13372 -0.00000 0.00000 -0.00000 -0.00000 -3.13372 D16 0.00561 -0.00000 0.00000 0.00000 0.00000 0.00561 D17 -3.13694 -0.00000 0.00000 -0.00000 -0.00000 -3.13694 D18 3.11173 -0.00000 0.00000 -0.00000 -0.00000 3.11173 D19 -0.03082 -0.00000 0.00000 -0.00000 -0.00000 -0.03082 D20 1.78401 -0.00000 0.00000 -0.00000 -0.00000 1.78400 D21 -0.33228 -0.00000 0.00000 -0.00000 -0.00000 -0.33228 D22 -2.40893 -0.00000 0.00000 -0.00000 -0.00000 -2.40893 D23 -1.31864 -0.00000 0.00000 -0.00000 -0.00000 -1.31864 D24 2.84826 -0.00000 0.00000 -0.00000 -0.00000 2.84826 D25 0.77161 0.00000 0.00000 -0.00000 -0.00000 0.77161 D26 0.01023 -0.00000 0.00000 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0.10693 -0.00000 0.00000 -0.00001 -0.00001 0.10692 D46 -3.02585 -0.00000 0.00000 -0.00000 -0.00000 -3.02585 D47 -1.94341 -0.00000 0.00000 -0.00001 -0.00001 -1.94341 D48 1.20700 -0.00000 0.00000 -0.00000 -0.00000 1.20700 D49 2.24017 -0.00000 0.00000 -0.00001 -0.00001 2.24017 D50 -0.89260 -0.00000 0.00000 -0.00000 -0.00000 -0.89261 D51 -3.10891 -0.00000 0.00000 -0.00000 -0.00000 -3.10891 D52 -0.03118 -0.00000 0.00000 -0.00000 -0.00000 -0.03118 D53 -0.02270 -0.00000 0.00000 0.00000 0.00000 -0.02270 D54 3.05504 -0.00000 0.00000 -0.00000 -0.00000 3.05504 D55 0.05869 0.00000 0.00000 0.00000 0.00000 0.05869 D56 -3.12455 0.00000 0.00000 0.00000 0.00000 -3.12455 D57 -3.02642 0.00000 0.00000 0.00000 0.00000 -3.02642 D58 0.07352 0.00000 0.00000 0.00000 0.00000 0.07352 D59 3.14095 0.00000 0.00000 -0.00000 -0.00000 3.14095 D60 -0.05873 -0.00000 0.00000 -0.00000 -0.00000 -0.05873 D61 0.06076 0.00000 0.00000 0.00000 0.00000 0.06076 D62 -3.13892 -0.00000 0.00000 -0.00000 -0.00000 -3.13892 D63 -3.11008 -0.00000 0.00000 0.00000 0.00000 -3.11008 D64 0.09293 0.00000 0.00000 0.00000 0.00000 0.09294 D65 0.09039 0.00000 0.00000 0.00000 0.00000 0.09040 D66 -2.98978 0.00000 0.00000 0.00000 0.00000 -2.98977 D67 -0.03950 -0.00000 0.00000 -0.00000 -0.00000 -0.03950 D68 3.03772 -0.00000 0.00000 -0.00000 -0.00000 3.03772 D69 3.05696 -0.00000 0.00000 -0.00000 -0.00000 3.05696 D70 -0.04207 -0.00000 0.00000 -0.00000 -0.00000 -0.04207 D71 0.07943 -0.00000 0.00000 0.00000 0.00000 0.07943 D72 -3.11948 0.00000 0.00000 0.00001 0.00001 -3.11948 D73 -3.07084 -0.00000 0.00000 0.00000 0.00000 -3.07084 D74 0.01343 -0.00000 0.00000 0.00000 0.00000 0.01344 D75 0.00548 0.00000 0.00000 -0.00000 -0.00000 0.00547 D76 3.13649 -0.00000 0.00000 0.00000 0.00000 3.13649 D77 -3.12771 0.00000 0.00000 -0.00001 -0.00001 -3.12772 D78 0.00330 -0.00000 0.00000 -0.00000 -0.00000 0.00329 D79 -3.07988 -0.00000 0.00000 -0.00006 -0.00006 -3.07994 D80 0.06172 -0.00000 0.00000 -0.00006 -0.00006 0.06166 D81 0.07285 -0.00000 0.00000 -0.00006 -0.00006 0.07279 D82 -3.06873 -0.00000 0.00000 -0.00006 -0.00006 -3.06880 D83 -3.13895 0.00000 0.00000 -0.00000 -0.00000 -3.13895 D84 0.00805 -0.00000 0.00000 -0.00000 -0.00000 0.00805 D85 0.00263 0.00000 0.00000 -0.00000 -0.00000 0.00263 D86 -3.13355 -0.00000 0.00000 -0.00001 -0.00001 -3.13355 D87 3.13923 -0.00000 0.00000 0.00000 0.00000 3.13923 D88 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D89 -0.00236 0.00000 0.00000 0.00000 0.00000 -0.00236 D90 3.14038 -0.00000 0.00000 0.00000 0.00000 3.14038 D91 -0.00097 -0.00000 0.00000 0.00000 0.00000 -0.00097 D92 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D93 3.13533 0.00000 0.00000 0.00001 0.00001 3.13533 D94 -0.00445 0.00000 0.00000 0.00000 0.00000 -0.00445 D95 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D96 3.14129 0.00000 0.00000 -0.00000 -0.00000 3.14129 D97 3.13878 0.00000 0.00000 0.00000 0.00000 3.13878 D98 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D99 0.00127 0.00000 0.00000 -0.00000 -0.00000 0.00127 D100 -3.14101 0.00000 0.00000 -0.00000 -0.00000 -3.14101 D101 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D102 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D103 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D104 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D105 -3.14047 -0.00000 0.00000 -0.00000 -0.00000 -3.14048 D106 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000245 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-5.066810D-12 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7737 -DE/DX = 0.0 ! ! R2 R(1,23) 1.6888 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3462 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3697 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9669 -DE/DX = 0.0 ! ! R6 R(4,14) 1.409 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3595 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3202 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3523 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3208 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3476 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4414 -DE/DX = 0.0 ! ! R13 R(9,22) 1.341 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3406 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1627 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0817 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0803 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5493 -DE/DX = 0.0 ! ! R19 R(13,42) 1.088 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0929 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5671 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4774 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3987 -DE/DX = 0.0 ! ! R24 R(15,20) 1.396 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3876 -DE/DX = 0.0 ! ! R26 R(16,34) 1.0835 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3975 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3804 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0895 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3673 -DE/DX = 0.0 ! ! R31 R(21,22) 1.3836 -DE/DX = 0.0 ! ! R32 R(21,36) 1.0851 -DE/DX = 0.0 ! ! R33 R(23,24) 1.4019 -DE/DX = 0.0 ! ! R34 R(23,37) 1.0815 -DE/DX = 0.0 ! ! R35 R(24,25) 1.4716 -DE/DX = 0.0 ! ! R36 R(25,26) 1.4018 -DE/DX = 0.0 ! ! R37 R(25,30) 1.4024 -DE/DX = 0.0 ! ! R38 R(26,27) 1.3861 -DE/DX = 0.0 ! ! R39 R(26,38) 1.0846 -DE/DX = 0.0 ! ! R40 R(27,28) 1.4017 -DE/DX = 0.0 ! ! R41 R(27,39) 1.0844 -DE/DX = 0.0 ! ! R42 R(28,29) 1.4022 -DE/DX = 0.0 ! ! R43 R(28,31) 1.43 -DE/DX = 0.0 ! ! R44 R(29,30) 1.3853 -DE/DX = 0.0 ! ! R45 R(29,40) 1.0846 -DE/DX = 0.0 ! ! R46 R(30,41) 1.0841 -DE/DX = 0.0 ! ! A1 A(22,1,23) 89.042 -DE/DX = 0.0 ! ! A2 A(5,4,14) 109.0885 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.4083 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.2857 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.7409 -DE/DX = 0.0 ! ! A6 A(7,8,13) 120.9908 -DE/DX = 0.0 ! ! A7 A(12,8,13) 129.2377 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.2304 -DE/DX = 0.0 ! ! A9 A(6,11,7) 115.228 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.2481 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.5226 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.3362 -DE/DX = 0.0 ! ! A13 A(6,12,33) 126.9508 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.713 -DE/DX = 0.0 ! ! A15 A(8,13,14) 112.3362 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.5897 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.3346 -DE/DX = 0.0 ! ! A18 A(14,13,42) 110.0368 -DE/DX = 0.0 ! ! A19 A(14,13,43) 107.9048 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.6209 -DE/DX = 0.0 ! ! A21 A(4,14,13) 105.2278 -DE/DX = 0.0 ! ! A22 A(4,14,15) 111.8348 -DE/DX = 0.0 ! ! A23 A(4,14,21) 112.1352 -DE/DX = 0.0 ! ! A24 A(13,14,15) 110.7196 -DE/DX = 0.0 ! ! A25 A(13,14,21) 111.1463 -DE/DX = 0.0 ! ! A26 A(15,14,21) 105.8887 -DE/DX = 0.0 ! ! A27 A(14,15,16) 119.8972 -DE/DX = 0.0 ! ! A28 A(14,15,20) 121.7855 -DE/DX = 0.0 ! ! A29 A(16,15,20) 118.2383 -DE/DX = 0.0 ! ! A30 A(15,16,17) 119.0584 -DE/DX = 0.0 ! ! A31 A(15,16,34) 122.3318 -DE/DX = 0.0 ! ! A32 A(17,16,34) 118.5116 -DE/DX = 0.0 ! ! A33 A(2,17,16) 118.3508 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.7527 -DE/DX = 0.0 ! ! A35 A(16,17,18) 121.8132 -DE/DX = 0.0 ! ! A36 A(17,18,19) 118.2989 -DE/DX = 0.0 ! ! A37 A(17,18,35) 118.5572 -DE/DX = 0.0 ! ! A38 A(19,18,35) 123.0442 -DE/DX = 0.0 ! ! A39 A(18,19,20) 120.2873 -DE/DX = 0.0 ! ! A40 A(3,20,15) 117.8218 -DE/DX = 0.0 ! ! A41 A(3,20,19) 120.0863 -DE/DX = 0.0 ! ! A42 A(15,20,19) 122.0488 -DE/DX = 0.0 ! ! A43 A(14,21,22) 127.8431 -DE/DX = 0.0 ! ! A44 A(14,21,36) 117.0006 -DE/DX = 0.0 ! ! A45 A(22,21,36) 115.1545 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.642 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.508 -DE/DX = 0.0 ! ! A48 A(9,22,21) 121.7794 -DE/DX = 0.0 ! ! A49 A(1,23,24) 111.6278 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.2715 -DE/DX = 0.0 ! ! A51 A(24,23,37) 128.099 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.4547 -DE/DX = 0.0 ! ! A53 A(9,24,25) 120.1254 -DE/DX = 0.0 ! ! A54 A(23,24,25) 125.4172 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.655 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.2215 -DE/DX = 0.0 ! ! A57 A(26,25,30) 119.1235 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.6572 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.7822 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.5598 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.7418 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.3027 -DE/DX = 0.0 ! ! A63 A(28,27,39) 119.9554 -DE/DX = 0.0 ! ! A64 A(27,28,29) 120.0704 -DE/DX = 0.0 ! ! A65 A(27,28,31) 119.9038 -DE/DX = 0.0 ! ! A66 A(29,28,31) 120.0258 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.713 -DE/DX = 0.0 ! ! A68 A(28,29,40) 119.9349 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.3521 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.6939 -DE/DX = 0.0 ! ! A71 A(25,30,41) 119.0662 -DE/DX = 0.0 ! ! A72 A(29,30,41) 120.2398 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 179.9755 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 179.9887 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.3444 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 176.631 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) 0.0191 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.5808 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -165.3862 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -45.1162 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 73.6593 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.1417 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.7252 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.2709 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 179.7865 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.2126 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -178.3763 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.0427 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.5487 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 0.3213 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) -179.7333 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 178.2889 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -1.7657 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 102.2159 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -19.0385 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -138.0218 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -75.5525 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 163.1931 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 44.2098 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 0.5858 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -176.518 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.5823 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) 179.9889 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 65.2441 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -55.7593 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -173.1555 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -174.9142 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 64.0824 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -53.3139 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -55.3467 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -176.3501 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 66.2537 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -2.6588 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -179.3702 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 114.3471 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -62.3642 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -125.0765 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 58.2122 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 6.1261 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -173.3686 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -111.3494 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 69.1559 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 128.3521 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -51.1426 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -178.1276 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) -1.7864 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -1.3006 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 175.0407 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) 3.3627 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) -179.0235 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -173.4012 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 4.2126 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) 179.9631 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -3.3651 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 3.4812 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -179.847 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -178.1945 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 5.3248 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 5.1793 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -171.3014 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -2.2634 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 174.0487 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 175.1506 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -2.4103 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 4.5513 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) -178.7328 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -175.9461 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) 0.7698 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.3137 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.7075 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -179.2053 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) 0.1886 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -176.4675 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 3.533 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 4.1704 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -175.829 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) -179.8487 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.4611 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.1507 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.5394 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) 179.8645 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) -0.07 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.135 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.9305 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) -0.0555 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.9516 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.6415 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.2547 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.0574 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) 179.9828 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.8391 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.1207 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.073 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) -179.9667 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) -179.9673 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) -0.007 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.0241 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) 179.9579 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.936 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) -0.0023 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.430409D+01 0.109399D+02 0.364916D+02 x 0.106739D+00 0.271305D+00 0.904974D+00 y -0.355799D+01 -0.904351D+01 -0.301659D+02 z 0.241961D+01 0.615002D+01 0.205143D+02 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.579132D+03 0.858185D+02 0.954859D+02 aniso 0.850748D+03 0.126068D+03 0.140269D+03 xx 0.217937D+03 0.322950D+02 0.359330D+02 yx -0.593615D+02 -0.879646D+01 -0.978739D+01 yy 0.475757D+03 0.705000D+02 0.784418D+02 zx 0.128283D+02 0.190096D+01 0.211511D+01 zy -0.243070D+03 -0.360193D+02 -0.400768D+02 zz 0.104370D+04 0.154661D+03 0.172083D+03 ---------------------------------------------------------------------- Dipole orientation: 16 3.90592348 17.80463129 -0.04877730 9 -0.53647312 10.15195440 -10.06968837 9 5.59592411 18.39396475 -10.63234049 8 5.04614843 14.23872976 -3.78015652 1 3.25342909 13.94605033 -3.58269353 7 9.86221673 9.14037892 -7.52116583 7 9.37583889 12.71891075 -9.81305395 7 8.98908022 13.18091295 -7.32960339 7 3.33049167 21.92154899 -2.67841705 7 -0.70116543 34.65149762 2.63387730 6 9.89245817 10.27713474 -9.82484079 6 9.27902276 11.02903629 -5.99902622 6 8.29496388 15.66605794 -6.45680522 6 5.43936124 15.87316376 -5.84505095 6 3.80645561 15.09719101 -8.19047946 6 2.28910851 12.93571207 -8.08238694 6 0.91390293 12.23769416 -10.20304122 6 0.90091874 13.70479481 -12.39886464 6 2.46321156 15.79120393 -12.50136777 6 3.91066456 16.43681784 -10.46074310 6 4.72445053 18.50636650 -5.25343678 6 3.97748967 19.48624067 -2.94723511 6 3.01428452 20.49078862 1.42594001 6 2.80478858 22.51356006 -0.27201331 6 2.05615909 25.10731241 0.39570181 6 1.62694206 25.82705919 2.90862911 6 0.91733685 28.27977040 3.49280188 6 0.62735006 30.06098791 1.55385239 6 1.05629020 29.36232240 -0.96599545 6 1.76426647 26.90564044 -1.52884433 6 -0.10519268 32.59305781 2.14905493 1 10.31835768 9.28322147 -11.55951210 1 9.05049883 10.94592982 -3.97216890 1 2.23053696 11.72014828 -6.43585925 1 -0.41755773 13.21459908 -13.90226885 1 4.76819675 19.85262922 -6.79944869 1 2.66809643 20.49410792 3.44020128 1 1.85158816 24.48130143 4.43821010 1 0.58951009 28.82519010 5.44078020 1 0.83168953 30.74419161 -2.46291493 1 2.09876168 26.34763859 -3.47153477 1 8.79815744 17.00594587 -7.93273574 1 9.34671360 16.10432555 -4.73433793 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.430409D+01 0.109399D+02 0.364916D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.430409D+01 0.109399D+02 0.364916D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.579132D+03 0.858185D+02 0.954859D+02 aniso 0.850748D+03 0.126068D+03 0.140269D+03 xx 0.216454D+03 0.320752D+02 0.356885D+02 yx -0.370662D+02 -0.549265D+01 -0.611139D+01 yy 0.637148D+03 0.944155D+02 0.105051D+03 zx 0.351481D+02 0.520841D+01 0.579514D+01 zy 0.353254D+03 0.523469D+02 0.582437D+02 zz 0.883794D+03 0.130965D+03 0.145718D+03 ---------------------------------------------------------------------- 1\1\GINC-JACOL-X399-AORUS-GAMING-7\Freq\RAPF\6-31G(d,p)\C21H13F2N5O1S1 \JACOL\26-Feb-2023\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAPF/6-31G(d,p) Freq\\gaussian input\\0,1\S,2.1891162566,5.3487757153, 7.7227992537\F,-0.3454253116,7.42338696,1.4523967852\F,2.9482747973,10 .1656920233,4.8099750468\O,2.7185281286,5.9274279202,5.0379175692\H,1. 770794253,5.7414703188,4.9921547571\N,5.1815782362,6.0796203134,1.6315 675471\N,4.9190733885,8.1441242052,2.5215641607\N,4.7502896656,7.19259 71161,3.4675292231\N,1.87881102,7.7206830314,8.7490034908\N,-0.0956917 53,9.1584583016,15.9509061286\C,5.175237293,7.4259684282,1.4431323067\ C,4.9061781499,5.9719561245,2.9182201733\C,4.4118358769,7.5457847546,4 .8233996703\C,2.9107774702,7.3199983509,5.1334599045\C,2.0108525799,8. 1036558141,4.1177138144\C,1.1946313174,7.4023768348,3.224251577\C,0.43 4512882,8.1127038722,2.3060915294\C,0.4090163777,9.509913895,2.2948158 257\C,1.2485645599,10.1867121825,3.1565119696\C,2.0454854555,9.4962952 203,4.0269923787\C,2.5586622142,7.8401202116,6.470722623\C,2.200613011 9,7.1177953913,7.5952270597\C,1.7554742733,5.4971243674,9.3482556383\C ,1.6364217585,6.84059761,9.7307436166\C,1.2671950536,7.3154511292,11.0 738302797\C,1.0781289244,6.4274634505,12.1418708046\C,0.7274690299,6.8 971463073,13.3978948639\C,0.5609992123,8.2735745352,13.6040796393\C,0. 7499744526,9.1708634009,12.5432059104\C,1.1000249526,8.6906591132,11.2 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