Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_APF_opt_chloroform.com Output=isavuconazole_2113413_APF_opt_chloroform.log Initial command: /opt/g16/l1.exe "/tmp/Gau-83013.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= 83015. 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=chloroform) ---------------------------------------------------------------------- 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=7,74=-43,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=7/2; 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=7,74=-43,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=7/2; 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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 = 0.00822 SCF Done: E(RAPF) = -1753.53947695 A.U. after 19 cycles NFock= 19 Conv=0.90D-08 -V/T= 2.0072 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.03875 -24.76067 -24.76036 -19.23805 -14.46788 Alpha occ. eigenvalues -- -14.40556 -14.39865 -14.38282 -14.36683 -10.32754 Alpha occ. eigenvalues -- -10.31482 -10.30474 -10.29888 -10.29243 -10.28823 Alpha occ. eigenvalues -- -10.28035 -10.27688 -10.27568 -10.27383 -10.26734 Alpha occ. eigenvalues -- -10.26110 -10.25902 -10.25749 -10.25082 -10.24957 Alpha occ. eigenvalues -- -10.24682 -10.24133 -10.23225 -10.22682 -10.21010 Alpha occ. eigenvalues -- -8.05392 -6.00026 -5.99657 -5.99431 -1.24924 Alpha occ. eigenvalues -- -1.24423 -1.11133 -1.09527 -1.02116 -0.93812 Alpha occ. eigenvalues -- -0.93444 -0.90890 -0.89445 -0.87116 -0.85522 Alpha occ. eigenvalues -- -0.85303 -0.82720 -0.79439 -0.79300 -0.76930 Alpha occ. eigenvalues -- -0.76254 -0.73808 -0.68965 -0.67776 -0.65162 Alpha occ. eigenvalues -- -0.65040 -0.63545 -0.62936 -0.61873 -0.60946 Alpha occ. eigenvalues -- -0.59344 -0.58370 -0.56786 -0.56021 -0.55284 Alpha occ. eigenvalues -- -0.54238 -0.53267 -0.51876 -0.51440 -0.50706 Alpha occ. eigenvalues -- -0.49293 -0.48452 -0.48129 -0.47466 -0.47252 Alpha occ. eigenvalues -- -0.46525 -0.45847 -0.45558 -0.44928 -0.44825 Alpha occ. eigenvalues -- -0.44080 -0.43757 -0.43109 -0.42725 -0.42407 Alpha occ. eigenvalues -- -0.41933 -0.40087 -0.39884 -0.38858 -0.38388 Alpha occ. eigenvalues -- -0.38138 -0.37755 -0.37436 -0.36287 -0.35169 Alpha occ. eigenvalues -- -0.34495 -0.33494 -0.33173 -0.32497 -0.31734 Alpha occ. eigenvalues -- -0.30540 -0.29438 -0.29059 -0.28016 -0.27173 Alpha occ. eigenvalues -- -0.26689 -0.24732 -0.19454 Alpha virt. eigenvalues -- -0.15812 -0.07721 -0.02936 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0.57214 0.57534 0.57627 Alpha virt. eigenvalues -- 0.58503 0.58875 0.59175 0.59618 0.59836 Alpha virt. eigenvalues -- 0.60252 0.61213 0.61810 0.62243 0.62450 Alpha virt. eigenvalues -- 0.63755 0.64244 0.64931 0.65402 0.65766 Alpha virt. eigenvalues -- 0.66124 0.66530 0.66678 0.67218 0.68152 Alpha virt. eigenvalues -- 0.70237 0.70404 0.70627 0.71395 0.72176 Alpha virt. eigenvalues -- 0.72319 0.72896 0.73773 0.74641 0.75670 Alpha virt. eigenvalues -- 0.75966 0.76998 0.77279 0.77653 0.78369 Alpha virt. eigenvalues -- 0.78607 0.79001 0.79619 0.80041 0.80544 Alpha virt. eigenvalues -- 0.81982 0.82322 0.82690 0.83212 0.83327 Alpha virt. eigenvalues -- 0.84117 0.84526 0.85734 0.85907 0.86490 Alpha virt. eigenvalues -- 0.86826 0.87589 0.87936 0.88458 0.88837 Alpha virt. eigenvalues -- 0.89693 0.90109 0.90586 0.91234 0.92318 Alpha virt. eigenvalues -- 0.92773 0.93877 0.94253 0.94968 0.96112 Alpha virt. eigenvalues -- 0.96786 0.97868 0.98769 0.99318 1.00573 Alpha virt. eigenvalues -- 1.01261 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0.000000 -0.000000 -0.000000 -0.000708 0.000053 -0.000000 3 F 0.000000 0.000000 0.000000 -0.000013 -0.000007 0.017468 4 O 0.000000 0.000000 0.004193 0.008190 -0.000000 0.002701 5 H 0.000000 0.000000 -0.000151 0.000403 -0.000000 -0.000029 6 N 0.000000 -0.041602 -0.030132 0.000012 0.000000 -0.000000 7 N 0.000000 -0.048241 0.002970 -0.000048 -0.000000 -0.000007 8 N 0.000000 0.005446 -0.041825 0.000147 -0.000000 0.000024 9 N -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000920 10 N 0.885291 0.000000 0.000000 0.000000 0.000000 -0.000000 11 C 0.000000 0.404349 0.005678 -0.000010 0.000000 -0.000000 12 C 0.000000 0.006094 0.391234 0.000689 -0.000000 -0.000005 13 C 0.000000 -0.000133 0.002065 -0.000736 0.000001 -0.001293 14 C 0.000000 0.000003 -0.000263 -0.009147 0.000012 -0.024097 15 C -0.000000 0.000003 0.000093 -0.042925 0.000511 -0.009066 16 C 0.000000 0.000005 0.000045 0.359579 0.005060 -0.000223 17 C 0.000000 0.000001 0.000000 -0.017144 -0.043197 0.000009 18 C -0.000000 0.000000 0.000000 0.006038 0.367392 -0.000016 19 C -0.000000 0.000000 0.000000 0.000092 -0.031178 0.000191 20 C 0.000000 -0.000000 -0.000004 0.003366 0.002743 0.000005 21 C -0.000000 -0.000000 0.000036 0.000596 0.000003 0.350350 22 C 0.000000 -0.000000 -0.000000 -0.000014 -0.000000 -0.027185 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 0.000423 25 C 0.001085 0.000000 -0.000000 -0.000000 0.000000 -0.000013 26 C 0.005127 0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.041232 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.244399 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.041271 -0.000000 -0.000000 -0.000000 0.000000 0.000000 30 C 0.004711 -0.000000 -0.000000 0.000000 -0.000000 -0.000006 31 C 4.669979 0.000000 0.000000 -0.000000 0.000000 0.000000 32 H 0.000000 0.510697 -0.000107 0.000000 0.000000 -0.000000 33 H 0.000000 -0.000107 0.479308 0.000067 0.000000 -0.000001 34 H -0.000000 0.000000 0.000067 0.531949 -0.000130 -0.000027 35 H 0.000000 0.000000 0.000000 -0.000130 0.540006 0.000000 36 H 0.000000 -0.000000 -0.000001 -0.000027 0.000000 0.475053 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 -0.005259 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.005441 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 -0.000022 -0.000091 -0.000001 -0.000000 0.000483 43 H 0.000000 0.000005 0.001017 -0.000008 -0.000000 0.000115 37 38 39 40 41 42 1 S -0.027071 -0.000001 -0.000000 -0.000000 0.000095 -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 0.012095 4 O -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.002870 5 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000202 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 0.004688 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.029223 9 N 0.003841 0.000016 0.000001 -0.000003 0.016022 0.000002 10 N 0.000000 -0.000000 0.000538 0.000510 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000065 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 0.374001 14 C -0.000002 -0.000000 -0.000000 -0.000000 0.000000 -0.029410 15 C -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.006045 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 -0.000010 19 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000088 20 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.001187 21 C -0.000078 0.000000 0.000000 -0.000000 -0.000037 -0.000731 22 C 0.002472 -0.000002 -0.000000 0.000000 -0.000317 0.000148 23 C 0.360811 0.004351 0.000005 0.000001 0.000582 0.000000 24 C -0.006521 -0.010285 -0.000165 -0.000158 -0.011387 0.000000 25 C -0.004688 -0.035252 0.002582 0.002753 -0.038673 0.000000 26 C 0.002319 0.373220 -0.027683 0.000481 0.004369 0.000000 27 C 0.000070 -0.030346 0.379588 0.003887 0.000438 -0.000000 28 C 0.000001 0.003313 -0.038186 -0.039238 0.003364 0.000000 29 C 0.000001 0.000506 0.003807 0.380313 -0.032390 0.000000 30 C -0.000174 0.004348 0.000541 -0.027700 0.377323 -0.000000 31 C 0.000000 -0.000198 -0.005259 -0.005441 -0.000173 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000022 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 0.000483 37 H 0.446869 0.002441 -0.000002 0.000000 -0.000008 0.000000 38 H 0.002441 0.533094 -0.004163 0.000015 -0.000130 0.000000 39 H -0.000002 -0.004163 0.512913 -0.000130 0.000014 0.000000 40 H 0.000000 0.000015 -0.000130 0.513124 -0.003998 0.000000 41 H -0.000008 -0.000130 0.000014 -0.003998 0.510808 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.487759 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.017304 43 1 S 0.000990 2 F -0.000000 3 F 0.000127 4 O -0.001440 5 H -0.000289 6 N 0.000111 7 N 0.002542 8 N -0.036717 9 N -0.000024 10 N 0.000000 11 C -0.000215 12 C -0.000875 13 C 0.386482 14 C -0.040740 15 C 0.005839 16 C 0.000011 17 C -0.000000 18 C 0.000000 19 C -0.000001 20 C 0.000015 21 C -0.002452 22 C 0.001070 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 0.001017 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 -0.017304 43 H 0.509304 Mulliken charges: 1 1 S 0.395676 2 F -0.295810 3 F -0.303869 4 O -0.564076 5 H 0.352880 6 N -0.508082 7 N -0.282088 8 N -0.299425 9 N -0.501748 10 N -0.520610 11 C 0.189083 12 C 0.282808 13 C -0.072878 14 C 0.149800 15 C -0.014975 16 C -0.230403 17 C 0.350444 18 C -0.221565 19 C -0.155919 20 C 0.315337 21 C -0.085674 22 C 0.050839 23 C -0.364051 24 C 0.291214 25 C 0.053791 26 C -0.152782 27 C -0.115259 28 C 0.048966 29 C -0.109630 30 C -0.135111 31 C 0.282985 32 H 0.163502 33 H 0.185836 34 H 0.159847 35 H 0.158732 36 H 0.209732 37 H 0.219715 38 H 0.159073 39 H 0.175599 40 H 0.175582 41 H 0.174018 42 H 0.196054 43 H 0.192441 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.395676 2 F -0.295810 3 F -0.303869 4 O -0.211196 6 N -0.508082 7 N -0.282088 8 N -0.299425 9 N -0.501748 10 N -0.520610 11 C 0.352585 12 C 0.468645 13 C 0.315616 14 C 0.149800 15 C -0.014975 16 C -0.070556 17 C 0.350444 18 C -0.062833 19 C -0.155919 20 C 0.315337 21 C 0.124057 22 C 0.050839 23 C -0.144336 24 C 0.291214 25 C 0.053791 26 C 0.006291 27 C 0.060340 28 C 0.048966 29 C 0.065953 30 C 0.038908 31 C 0.282985 Electronic spatial extent (au): = 101935.5613 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0746 Y= -7.9416 Z= 4.5031 Tot= 9.1298 Quadrupole moment (field-independent basis, Debye-Ang): XX= -183.2698 YY= -292.8604 ZZ= -200.1890 XY= -8.6454 XZ= 33.9067 YZ= -42.7103 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 42.1699 YY= -67.4207 ZZ= 25.2508 XY= -8.6454 XZ= 33.9067 YZ= -42.7103 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1153.4985 YYY= -5361.8840 ZZZ= -5294.9850 XYY= -517.3927 XXY= -1395.4602 XXZ= -1164.4874 XZZ= 21.7809 YZZ= -2388.4262 YYZ= -2029.2405 XYZ= 174.6056 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7806.8246 YYYY= -77576.7456 ZZZZ= -110900.9702 XXXY= -8336.1636 XXXZ= -5459.8623 YYYX= -10005.1303 YYYZ= -37375.1871 ZZZX= -1345.7033 ZZZY= -52172.4130 XXYY= -12333.4411 XXZZ= -12558.4959 YYZZ= -35872.2157 XXYZ= -9077.0106 YYXZ= -1027.9797 ZZXY= -234.0045 N-N= 2.800969924459D+03 E-N=-9.706981255584D+03 KE= 1.741023663487D+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 -0.001117795 0.001359825 0.003547889 2 9 -0.001321065 -0.002055075 -0.002169863 3 9 0.002306012 0.001985120 0.002038486 4 8 -0.002944223 0.001626746 -0.000083678 5 1 0.002946247 -0.000634346 -0.000282471 6 7 0.000274698 0.001192355 -0.001842761 7 7 0.000020823 -0.001596852 -0.000173541 8 7 -0.000363101 -0.001710946 -0.001408951 9 7 -0.000358753 0.000329296 0.001707254 10 7 -0.000195828 0.000294759 0.000699793 11 6 0.000729031 0.001413552 -0.002952770 12 6 -0.001084712 0.000207433 0.004671890 13 6 0.000828510 0.000574198 0.003123356 14 6 -0.001277729 -0.003767751 -0.000966331 15 6 0.001773491 0.000570054 0.001852575 16 6 0.000506077 -0.001180516 -0.001260375 17 6 0.000808725 0.002621432 0.002472689 18 6 -0.000972456 -0.004388431 -0.000126795 19 6 0.002205302 0.009797750 0.001736934 20 6 -0.004906047 -0.006442630 -0.004737826 21 6 0.000102408 0.000245784 0.001192907 22 6 0.000347457 -0.002461170 -0.001497026 23 6 0.001378903 -0.002595402 -0.004143049 24 6 0.000033834 0.003803354 -0.000607311 25 6 -0.000262500 0.000301428 0.000583897 26 6 0.000314148 -0.001634825 -0.000297978 27 6 -0.000229116 -0.000686981 0.001321140 28 6 0.000300708 -0.000559105 -0.000993756 29 6 -0.000227374 0.001906943 0.000142295 30 6 0.000023377 0.000353650 -0.000194695 31 6 0.000326272 -0.000397117 -0.001189189 32 1 0.000024441 0.000037529 0.000036651 33 1 0.000092688 0.000563659 0.000205331 34 1 -0.000338171 0.000224191 0.000814338 35 1 0.000174080 -0.000026299 -0.000322824 36 1 0.000298499 0.000115811 -0.000065415 37 1 0.000229915 -0.000005070 -0.000350272 38 1 -0.000233019 0.000594763 0.000363716 39 1 0.000154888 -0.000083154 -0.000656557 40 1 0.000148578 -0.000326305 -0.000445163 41 1 -0.000225499 0.000199363 0.000640441 42 1 0.000017822 -0.000450633 0.000276951 43 1 -0.000309544 0.000683616 -0.000659937 ------------------------------------------------------------------- Cartesian Forces: Max 0.009797750 RMS 0.001851299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005902699 RMS 0.000985129 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 -- En-DIIS/RFO-DIIS 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=-8.59474532D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03463729 RMS(Int)= 0.00052415 Iteration 2 RMS(Cart)= 0.00082388 RMS(Int)= 0.00001201 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00001201 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36215 -0.00135 0.00000 -0.00487 -0.00487 3.35728 R2 3.21325 -0.00395 0.00000 -0.01111 -0.01111 3.20214 R3 2.53268 0.00320 0.00000 0.00559 0.00559 2.53827 R4 2.56648 0.00366 0.00000 0.00685 0.00685 2.57332 R5 1.83319 -0.00280 0.00000 -0.00524 -0.00524 1.82795 R6 2.67100 -0.00095 0.00000 -0.00219 -0.00219 2.66881 R7 2.56896 0.00019 0.00000 0.00069 0.00069 2.56965 R8 2.48814 0.00357 0.00000 0.00581 0.00580 2.49394 R9 2.55593 0.00099 0.00000 0.00152 0.00152 2.55745 R10 2.49439 0.00039 0.00000 0.00070 0.00070 2.49509 R11 2.55234 -0.00242 0.00000 -0.00462 -0.00462 2.54772 R12 2.71914 0.00129 0.00000 0.00323 0.00323 2.72237 R13 2.52694 0.00099 0.00000 0.00178 0.00178 2.52872 R14 2.54292 -0.00184 0.00000 -0.00320 -0.00320 2.53971 R15 2.19652 0.00078 0.00000 0.00062 0.00062 2.19714 R16 2.04435 -0.00001 0.00000 -0.00003 -0.00003 2.04431 R17 2.04267 -0.00038 0.00000 -0.00107 -0.00107 2.04160 R18 2.92456 0.00008 0.00000 0.00027 0.00027 2.92484 R19 2.05777 -0.00039 0.00000 -0.00112 -0.00112 2.05665 R20 2.06832 -0.00097 0.00000 -0.00282 -0.00282 2.06551 R21 2.96934 0.00022 0.00000 0.00086 0.00086 2.97020 R22 2.78820 -0.00014 0.00000 -0.00041 -0.00041 2.78779 R23 2.64325 -0.00056 0.00000 -0.00144 -0.00145 2.64180 R24 2.63842 0.00050 0.00000 0.00113 0.00113 2.63955 R25 2.62351 -0.00019 0.00000 -0.00065 -0.00066 2.62285 R26 2.04821 -0.00027 0.00000 -0.00075 -0.00075 2.04746 R27 2.64528 0.00046 0.00000 0.00097 0.00098 2.64626 R28 2.58918 0.00389 0.00000 0.00783 0.00784 2.59702 R29 2.05761 0.00006 0.00000 0.00016 0.00016 2.05778 R30 2.57496 0.00147 0.00000 0.00302 0.00303 2.57799 R31 2.62193 -0.00143 0.00000 -0.00298 -0.00298 2.61895 R32 2.05004 0.00011 0.00000 0.00030 0.00030 2.05035 R33 2.63468 0.00270 0.00000 0.00577 0.00576 2.64045 R34 2.04412 -0.00023 0.00000 -0.00063 -0.00063 2.04348 R35 2.78136 -0.00001 0.00000 -0.00002 -0.00002 2.78134 R36 2.64824 0.00046 0.00000 0.00102 0.00102 2.64926 R37 2.64912 0.00073 0.00000 0.00159 0.00159 2.65071 R38 2.61902 -0.00037 0.00000 -0.00075 -0.00075 2.61827 R39 2.05199 -0.00066 0.00000 -0.00187 -0.00187 2.05012 R40 2.64863 0.00051 0.00000 0.00114 0.00114 2.64977 R41 2.05082 -0.00047 0.00000 -0.00133 -0.00133 2.04949 R42 2.64891 0.00046 0.00000 0.00100 0.00100 2.64992 R43 2.70280 -0.00051 0.00000 -0.00124 -0.00124 2.70155 R44 2.61872 -0.00066 0.00000 -0.00139 -0.00139 2.61733 R45 2.05103 -0.00040 0.00000 -0.00114 -0.00114 2.04990 R46 2.04980 -0.00040 0.00000 -0.00112 -0.00112 2.04868 A1 1.55201 0.00005 0.00000 -0.00029 -0.00031 1.55170 A2 1.88766 0.00207 0.00000 0.01286 0.01286 1.90052 A3 1.78530 0.00093 0.00000 0.00536 0.00536 1.79066 A4 1.78219 0.00180 0.00000 0.00671 0.00672 1.78891 A5 1.91404 -0.00012 0.00000 -0.00124 -0.00125 1.91280 A6 2.10557 0.00120 0.00000 0.00521 0.00521 2.11078 A7 2.26280 -0.00108 0.00000 -0.00387 -0.00387 2.25893 A8 1.96190 -0.00112 0.00000 -0.00405 -0.00405 1.95785 A9 2.01567 -0.00210 0.00000 -0.00857 -0.00857 2.00710 A10 2.14806 0.00110 0.00000 0.00458 0.00458 2.15264 A11 2.11943 0.00100 0.00000 0.00400 0.00399 2.12342 A12 1.92754 -0.00051 0.00000 -0.00225 -0.00226 1.92529 A13 2.21295 0.00071 0.00000 0.00398 0.00398 2.21693 A14 2.14270 -0.00020 0.00000 -0.00172 -0.00172 2.14097 A15 1.96869 -0.00127 0.00000 -0.00568 -0.00568 1.96302 A16 1.87358 0.00059 0.00000 0.00401 0.00401 1.87759 A17 1.91111 0.00019 0.00000 -0.00066 -0.00066 1.91045 A18 1.91851 0.00028 0.00000 0.00175 0.00175 1.92026 A19 1.87915 0.00051 0.00000 0.00209 0.00208 1.88123 A20 1.91263 -0.00032 0.00000 -0.00153 -0.00153 1.91110 A21 1.83454 -0.00002 0.00000 0.00106 0.00109 1.83563 A22 1.94173 0.00010 0.00000 0.00525 0.00524 1.94697 A23 1.95143 0.00082 0.00000 0.00852 0.00853 1.95996 A24 1.92831 0.00023 0.00000 -0.00195 -0.00199 1.92632 A25 1.95608 -0.00106 0.00000 -0.01037 -0.01039 1.94569 A26 1.85374 -0.00008 0.00000 -0.00246 -0.00252 1.85122 A27 2.09089 -0.00036 0.00000 -0.00110 -0.00110 2.08979 A28 2.11717 0.00085 0.00000 0.00367 0.00367 2.12084 A29 2.07333 -0.00049 0.00000 -0.00252 -0.00252 2.07081 A30 2.08784 -0.00074 0.00000 -0.00442 -0.00447 2.08337 A31 2.12868 -0.00002 0.00000 0.00024 0.00021 2.12889 A32 2.06364 0.00079 0.00000 0.00534 0.00531 2.06895 A33 2.07147 -0.00103 0.00000 -0.00344 -0.00348 2.06800 A34 2.09116 0.00013 0.00000 0.00118 0.00115 2.09232 A35 2.11837 0.00092 0.00000 0.00314 0.00312 2.12149 A36 2.03853 0.00211 0.00000 0.00989 0.00988 2.04841 A37 2.08352 -0.00112 0.00000 -0.00492 -0.00497 2.07855 A38 2.15815 -0.00096 0.00000 -0.00389 -0.00393 2.15422 A39 2.15683 -0.00590 0.00000 -0.02264 -0.02259 2.13425 A40 2.07714 -0.00182 0.00000 -0.00738 -0.00739 2.06974 A41 2.11906 -0.00229 0.00000 -0.00925 -0.00926 2.10981 A42 2.08591 0.00411 0.00000 0.01673 0.01675 2.10266 A43 2.23282 0.00034 0.00000 0.00157 0.00155 2.23438 A44 2.04609 -0.00033 0.00000 -0.00173 -0.00175 2.04434 A45 2.00416 -0.00001 0.00000 0.00031 0.00029 2.00445 A46 1.96393 0.00084 0.00000 0.00335 0.00334 1.96726 A47 2.18896 0.00026 0.00000 0.00091 0.00090 2.18986 A48 2.12930 -0.00111 0.00000 -0.00458 -0.00459 2.12471 A49 1.94528 0.00048 0.00000 0.00194 0.00192 1.94720 A50 2.10203 -0.00058 0.00000 -0.00308 -0.00307 2.09896 A51 2.23580 0.00009 0.00000 0.00109 0.00109 2.23690 A52 2.00157 -0.00026 0.00000 -0.00089 -0.00090 2.00066 A53 2.08922 0.00082 0.00000 0.00323 0.00323 2.09245 A54 2.19232 -0.00056 0.00000 -0.00229 -0.00229 2.19003 A55 2.12703 -0.00104 0.00000 -0.00420 -0.00419 2.12284 A56 2.08094 0.00029 0.00000 0.00109 0.00109 2.08202 A57 2.07522 0.00075 0.00000 0.00311 0.00311 2.07833 A58 2.10845 -0.00049 0.00000 -0.00201 -0.00201 2.10644 A59 2.10348 0.00057 0.00000 0.00302 0.00302 2.10650 A60 2.07123 -0.00008 0.00000 -0.00100 -0.00100 2.07023 A61 2.09237 -0.00053 0.00000 -0.00215 -0.00215 2.09022 A62 2.10196 -0.00024 0.00000 -0.00205 -0.00205 2.09991 A63 2.08886 0.00077 0.00000 0.00420 0.00420 2.09306 A64 2.08964 0.00121 0.00000 0.00503 0.00503 2.09467 A65 2.09481 -0.00047 0.00000 -0.00196 -0.00196 2.09286 A66 2.09873 -0.00075 0.00000 -0.00307 -0.00307 2.09566 A67 2.09374 -0.00085 0.00000 -0.00368 -0.00368 2.09006 A68 2.08823 0.00084 0.00000 0.00443 0.00443 2.09266 A69 2.10121 0.00001 0.00000 -0.00075 -0.00075 2.10047 A70 2.10695 -0.00009 0.00000 -0.00029 -0.00029 2.10666 A71 2.07305 0.00064 0.00000 0.00386 0.00387 2.07692 A72 2.10319 -0.00055 0.00000 -0.00357 -0.00357 2.09961 A73 3.13997 0.00006 0.00000 0.00330 0.00330 3.14327 A74 3.14125 0.00001 0.00000 0.00034 0.00034 3.14159 D1 -0.00381 -0.00010 0.00000 -0.00731 -0.00732 -0.01113 D2 3.09026 -0.00028 0.00000 -0.01515 -0.01518 3.07508 D3 -0.00398 0.00014 0.00000 0.00925 0.00924 0.00526 D4 3.12623 0.00009 0.00000 0.00488 0.00487 3.13110 D5 -2.91536 -0.00025 0.00000 0.00548 0.00548 -2.90988 D6 -0.82793 0.00007 0.00000 0.00657 0.00655 -0.82138 D7 1.24156 0.00058 0.00000 0.01259 0.01261 1.25417 D8 0.00326 -0.00006 0.00000 -0.00219 -0.00219 0.00108 D9 3.13743 -0.00004 0.00000 -0.00132 -0.00132 3.13611 D10 -0.00592 0.00003 0.00000 0.00141 0.00142 -0.00450 D11 3.13374 0.00012 0.00000 0.00454 0.00455 3.13829 D12 -0.00440 -0.00004 0.00000 -0.00096 -0.00096 -0.00536 D13 -3.10779 -0.00004 0.00000 -0.00314 -0.00315 -3.11094 D14 0.00069 0.00006 0.00000 0.00198 0.00197 0.00266 D15 -3.13361 0.00003 0.00000 0.00112 0.00112 -3.13250 D16 0.00688 -0.00001 0.00000 -0.00036 -0.00036 0.00652 D17 -3.13288 -0.00009 0.00000 -0.00334 -0.00334 -3.13621 D18 3.10578 0.00007 0.00000 0.00235 0.00234 3.10812 D19 -0.03398 -0.00002 0.00000 -0.00063 -0.00063 -0.03461 D20 1.78485 0.00002 0.00000 0.00151 0.00151 1.78636 D21 -0.33109 0.00004 0.00000 0.00012 0.00012 -0.33097 D22 -2.40616 -0.00002 0.00000 0.00000 0.00001 -2.40616 D23 -1.31001 -0.00003 0.00000 -0.00129 -0.00129 -1.31131 D24 2.85723 -0.00000 0.00000 -0.00268 -0.00268 2.85455 D25 0.78216 -0.00007 0.00000 -0.00280 -0.00280 0.77936 D26 0.01084 0.00003 0.00000 0.00319 0.00318 0.01402 D27 -3.08508 0.00016 0.00000 0.01056 0.01055 -3.07453 D28 -0.01428 0.00009 0.00000 0.00414 0.00414 -0.01014 D29 3.14008 0.00004 0.00000 0.00014 0.00013 3.14021 D30 1.14233 -0.00017 0.00000 -0.00667 -0.00668 1.13565 D31 -0.95401 -0.00040 0.00000 -0.01252 -0.01251 -0.96652 D32 -3.01762 0.00022 0.00000 -0.00148 -0.00149 -3.01911 D33 -3.05064 -0.00006 0.00000 -0.00412 -0.00412 -3.05476 D34 1.13621 -0.00029 0.00000 -0.00996 -0.00996 1.12625 D35 -0.92740 0.00033 0.00000 0.00107 0.00106 -0.92633 D36 -0.96816 0.00002 0.00000 -0.00373 -0.00373 -0.97188 D37 -3.06450 -0.00021 0.00000 -0.00957 -0.00956 -3.07406 D38 1.15508 0.00042 0.00000 0.00146 0.00146 1.15654 D39 -0.06835 0.00047 0.00000 0.06383 0.06383 -0.00452 D40 3.13839 0.00046 0.00000 0.06306 0.06305 -3.08174 D41 1.96239 0.00066 0.00000 0.06713 0.06714 2.02953 D42 -1.11406 0.00065 0.00000 0.06636 0.06636 -1.04770 D43 -2.19563 -0.00054 0.00000 0.05192 0.05193 -2.14370 D44 1.01111 -0.00055 0.00000 0.05115 0.05115 1.06226 D45 0.11940 -0.00012 0.00000 0.00475 0.00474 0.12414 D46 -3.00547 -0.00030 0.00000 -0.00631 -0.00632 -3.01179 D47 -1.93535 0.00005 0.00000 0.00461 0.00463 -1.93072 D48 1.22297 -0.00013 0.00000 -0.00646 -0.00643 1.21654 D49 2.24049 0.00043 0.00000 0.01459 0.01458 2.25507 D50 -0.88438 0.00025 0.00000 0.00353 0.00352 -0.88086 D51 -3.10331 -0.00008 0.00000 -0.00501 -0.00501 -3.10833 D52 -0.04668 0.00030 0.00000 0.01152 0.01151 -0.03517 D53 -0.02523 -0.00002 0.00000 -0.00403 -0.00403 -0.02926 D54 3.03141 0.00036 0.00000 0.01250 0.01249 3.04390 D55 0.06554 0.00000 0.00000 -0.00057 -0.00058 0.06496 D56 -3.12508 0.00008 0.00000 0.00147 0.00146 -3.12362 D57 -3.01155 -0.00001 0.00000 -0.00139 -0.00140 -3.01295 D58 0.08102 0.00007 0.00000 0.00066 0.00064 0.08166 D59 -3.13714 -0.00020 0.00000 -0.00918 -0.00914 3.13690 D60 -0.06654 0.00017 0.00000 0.00527 0.00529 -0.06125 D61 0.08625 -0.00054 0.00000 -0.02487 -0.02486 0.06139 D62 -3.12633 -0.00016 0.00000 -0.01042 -0.01044 -3.13677 D63 -3.11421 0.00035 0.00000 0.01320 0.01322 -3.10099 D64 0.10723 -0.00003 0.00000 -0.00111 -0.00110 0.10613 D65 0.09916 0.00002 0.00000 -0.00123 -0.00122 0.09794 D66 -2.96259 -0.00036 0.00000 -0.01554 -0.01554 -2.97813 D67 -0.04212 -0.00008 0.00000 -0.00278 -0.00278 -0.04489 D68 3.01588 0.00032 0.00000 0.01219 0.01221 3.02809 D69 3.04383 0.00018 0.00000 0.00536 0.00534 3.04917 D70 -0.04752 0.00008 0.00000 0.00318 0.00318 -0.04434 D71 0.07647 0.00005 0.00000 0.00153 0.00152 0.07799 D72 -3.11690 -0.00009 0.00000 -0.00679 -0.00679 -3.12369 D73 -3.08151 0.00022 0.00000 0.01235 0.01235 -3.06916 D74 0.00831 0.00008 0.00000 0.00403 0.00404 0.01235 D75 0.01123 -0.00015 0.00000 -0.00976 -0.00976 0.00147 D76 3.13918 -0.00009 0.00000 -0.00544 -0.00545 3.13374 D77 -3.11789 -0.00009 0.00000 -0.00493 -0.00493 -3.12282 D78 0.01007 -0.00003 0.00000 -0.00061 -0.00062 0.00945 D79 -3.04736 0.00001 0.00000 0.00022 0.00022 -3.04714 D80 0.09332 0.00001 0.00000 0.00032 0.00032 0.09364 D81 0.10850 -0.00006 0.00000 -0.00427 -0.00427 0.10422 D82 -3.03401 -0.00005 0.00000 -0.00417 -0.00417 -3.03818 D83 -3.13789 -0.00001 0.00000 -0.00059 -0.00059 -3.13848 D84 0.01312 -0.00004 0.00000 -0.00188 -0.00188 0.01123 D85 0.00460 -0.00001 0.00000 -0.00069 -0.00068 0.00392 D86 -3.12757 -0.00004 0.00000 -0.00198 -0.00198 -3.12955 D87 3.13805 0.00002 0.00000 0.00098 0.00098 3.13903 D88 -0.00296 0.00003 0.00000 0.00120 0.00120 -0.00175 D89 -0.00442 0.00002 0.00000 0.00107 0.00107 -0.00335 D90 3.13775 0.00003 0.00000 0.00129 0.00129 3.13905 D91 -0.00150 -0.00000 0.00000 -0.00015 -0.00015 -0.00165 D92 -3.13986 -0.00001 0.00000 -0.00048 -0.00048 -3.14033 D93 3.13085 0.00003 0.00000 0.00114 0.00114 3.13199 D94 -0.00751 0.00002 0.00000 0.00081 0.00081 -0.00670 D95 -0.00185 0.00001 0.00000 0.00061 0.00061 -0.00124 D96 3.14148 0.00000 0.00000 0.00009 0.00009 3.14157 D97 3.13653 0.00002 0.00000 0.00093 0.00093 3.13746 D98 -0.00332 0.00001 0.00000 0.00040 0.00040 -0.00292 D99 0.00203 -0.00000 0.00000 -0.00023 -0.00023 0.00180 D100 -3.14030 -0.00001 0.00000 -0.00052 -0.00052 -3.14082 D101 -3.14131 0.00001 0.00000 0.00030 0.00030 -3.14101 D102 -0.00045 0.00000 0.00000 0.00001 0.00001 -0.00044 D103 0.00114 -0.00001 0.00000 -0.00062 -0.00062 0.00052 D104 -3.14105 -0.00002 0.00000 -0.00084 -0.00084 3.14129 D105 -3.13971 -0.00001 0.00000 -0.00033 -0.00033 -3.14004 D106 0.00129 -0.00001 0.00000 -0.00056 -0.00055 0.00073 Item Value Threshold Converged? Maximum Force 0.005903 0.000002 NO RMS Force 0.000985 0.000001 NO Maximum Displacement 0.183685 0.000006 NO RMS Displacement 0.034823 0.000004 NO Predicted change in Energy=-4.419857D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.187084 5.337141 7.726965 2 9 0 -0.380450 7.437327 1.481250 3 9 0 3.037702 10.161623 4.732607 4 8 0 2.702817 5.925013 5.027642 5 1 0 1.752321 5.747506 5.000515 6 7 0 5.170790 6.092353 1.627337 7 7 0 4.928537 8.147782 2.536374 8 7 0 4.747572 7.189313 3.474526 9 7 0 1.865783 7.711035 8.748923 10 7 0 -0.098978 9.165604 15.949052 11 6 0 5.180805 7.440546 1.450329 12 6 0 4.891376 5.972736 2.911597 13 6 0 4.406438 7.535370 4.830715 14 6 0 2.904825 7.318497 5.136786 15 6 0 2.017177 8.112699 4.111235 16 6 0 1.172141 7.417272 3.241380 17 6 0 0.421450 8.123683 2.311943 18 6 0 0.434271 9.523368 2.271148 19 6 0 1.309470 10.171780 3.109147 20 6 0 2.105073 9.501589 3.991724 21 6 0 2.545822 7.833239 6.471877 22 6 0 2.189017 7.109077 7.598362 23 6 0 1.760911 5.488566 9.359990 24 6 0 1.632774 6.828381 9.735256 25 6 0 1.264641 7.308242 11.077073 26 6 0 1.122763 6.428372 12.159246 27 6 0 0.771878 6.900907 13.413553 28 6 0 0.557839 8.273317 13.605486 29 6 0 0.700458 9.162572 12.530654 30 6 0 1.050899 8.679506 11.280796 31 6 0 0.195651 8.764397 14.898319 32 1 0 5.384603 7.913787 0.499114 33 1 0 4.785177 5.054872 3.471460 34 1 0 1.129334 6.334754 3.226273 35 1 0 -0.280988 10.041047 1.633826 36 1 0 2.551995 8.910003 6.605139 37 1 0 1.608866 4.607012 9.967519 38 1 0 1.292741 5.364267 12.033743 39 1 0 0.664924 6.214941 14.246769 40 1 0 0.535131 10.224008 12.681404 41 1 0 1.163301 9.359020 10.443581 42 1 0 4.669832 8.580836 4.979346 43 1 0 4.981229 6.912640 5.521015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071914 0.000000 3 F 5.741547 5.447648 0.000000 4 O 2.810324 4.936650 4.260054 0.000000 5 H 2.791227 4.448532 4.605259 0.967308 0.000000 6 N 6.832153 5.713717 5.545424 4.204875 4.814892 7 N 6.508264 5.459247 3.529058 4.012599 4.682057 8 N 5.298102 5.507382 3.652540 2.862105 3.657728 9 N 2.604421 7.611803 4.848667 4.211702 4.233070 10 N 9.353391 14.573382 11.689288 11.731525 11.618139 11 C 7.265180 5.561342 4.771844 4.608084 5.217730 12 C 5.559222 5.655357 4.929398 3.044621 3.777297 13 C 4.259813 5.843186 2.963152 2.352521 3.204625 14 C 3.339155 4.916309 2.874784 1.412274 1.953163 15 C 4.561370 3.622369 2.371849 2.468982 2.540690 16 C 5.047528 2.347125 3.638068 2.785774 2.493849 17 C 6.340721 1.343197 4.105800 4.172985 3.826990 18 C 7.096675 2.374716 3.639231 5.068798 4.841883 19 C 6.743010 3.603208 2.371183 4.863853 4.831934 20 C 5.594764 4.091635 1.361745 3.771249 3.903233 21 C 2.816814 5.798808 2.947606 2.398289 2.672981 22 C 1.776598 6.642963 4.272102 2.876560 2.965364 23 C 1.694498 8.393905 6.699279 4.454988 4.367167 24 C 2.562087 8.517775 6.173397 4.911486 4.858019 25 C 3.994917 9.736673 7.178982 6.370031 6.292717 26 C 4.687075 10.830384 8.529896 7.321866 7.218542 27 C 6.065101 11.999811 9.545945 8.660508 8.548146 28 C 6.769976 12.189190 9.404436 9.148490 9.047211 29 C 6.318180 11.235397 8.201851 8.413467 8.334991 30 C 5.009195 9.981126 7.001632 7.029794 6.966386 31 C 8.193912 13.494841 10.647591 10.572523 10.463812 32 H 8.312946 5.867490 5.336963 5.626257 6.176476 33 H 4.993905 6.026668 5.542839 2.741363 3.466405 34 H 4.729725 2.557385 4.533855 2.426657 1.970002 35 H 8.083592 2.610083 4.542101 6.112513 5.822666 36 H 3.762579 6.084591 2.304092 3.379558 3.635338 37 H 2.426419 9.164323 7.765281 5.228408 5.098278 38 H 4.398740 10.883577 8.908766 7.168556 7.058638 39 H 6.752432 12.866448 10.570036 9.446130 9.321702 40 H 7.152404 11.577881 8.333675 9.042140 8.973108 41 H 4.960206 9.295130 6.064057 6.595067 6.558730 42 H 4.922906 6.248971 2.285524 3.305280 4.066949 43 H 3.893027 6.733691 3.867141 2.531795 3.471930 6 7 8 9 10 6 N 0.000000 7 N 2.260492 0.000000 8 N 2.189644 1.353344 0.000000 9 N 8.016246 6.940243 6.032923 0.000000 10 N 15.566851 14.360076 13.528066 7.603809 0.000000 11 C 1.359800 1.320347 2.085230 8.020724 15.526265 12 C 1.319737 2.207487 1.348195 6.800755 14.320380 13 C 3.595576 2.431386 1.440617 4.673129 12.106769 14 C 4.353649 3.397832 2.485057 3.779052 11.372763 15 C 4.494087 3.310201 2.951795 4.657511 12.071480 16 C 4.511068 3.891168 3.590268 5.558819 12.890204 17 C 5.210683 4.512736 4.576022 6.609924 13.686753 18 C 5.883959 4.707548 5.049801 6.877161 13.692969 19 C 5.809240 4.185962 4.566087 6.178335 12.956052 20 C 5.158667 3.452939 3.549213 5.088642 12.163405 21 C 5.778470 4.611340 3.774448 2.379564 9.929099 22 C 6.751136 5.848726 4.853726 1.338143 8.899340 23 C 8.472648 7.979162 6.815524 2.307330 7.771456 24 C 8.876804 8.026629 7.002070 1.343959 6.860964 25 C 10.297276 9.331265 8.363233 2.438011 5.389381 26 C 11.288071 10.489993 9.441537 3.718549 4.831948 27 C 12.606311 11.710915 10.708575 4.859188 3.509415 28 C 13.019676 11.901428 11.016591 5.060937 2.592275 29 C 12.177538 10.899178 10.113671 4.215024 3.510634 30 C 10.810002 9.580382 8.764925 2.830610 4.832300 31 C 14.422579 13.251343 12.397738 6.458636 1.162675 32 H 2.153189 2.100757 3.127898 8.971207 16.441937 33 H 2.150780 3.234352 2.134775 6.590120 14.015826 34 H 4.353013 4.265791 3.726063 5.739005 13.091660 35 H 6.731575 5.615887 6.066875 7.788593 14.343125 36 H 6.290926 4.773236 4.193098 2.550338 9.716054 37 H 9.189787 8.875764 7.660204 3.344540 7.712083 38 H 11.129360 10.543575 9.408870 4.077467 5.631757 39 H 13.400296 12.611408 11.561083 5.822943 3.491092 40 H 12.678813 11.248749 10.569798 4.852841 3.492826 41 H 10.220433 8.841268 8.131565 2.466009 5.651634 42 H 4.204696 2.494509 2.051064 4.777965 11.975723 43 H 3.983658 3.230547 2.078283 4.556625 11.816442 11 12 13 14 15 11 C 0.000000 12 C 2.091301 0.000000 13 C 3.469243 2.521905 0.000000 14 C 4.334160 3.272449 1.547757 0.000000 15 C 4.188168 3.778835 2.561157 1.571760 0.000000 16 C 4.390648 4.003517 3.605636 2.569925 1.397982 17 C 4.884723 4.996639 4.750837 3.846455 2.404978 18 C 5.247998 5.734366 5.126561 4.379152 2.807401 19 C 5.019816 5.522775 4.416522 3.846777 2.396840 20 C 4.490737 4.624172 3.141052 2.591652 1.396791 21 C 5.684478 4.651741 2.498806 1.475233 2.435200 22 C 6.845361 5.528090 3.571910 2.572080 3.632745 23 C 8.835646 7.184428 5.630502 4.742641 5.873770 24 C 9.033454 7.610055 5.678694 4.796276 5.781596 25 C 10.393654 9.033924 6.995674 6.162575 7.052401 26 C 11.496656 9.996452 8.106499 7.299522 8.270878 27 C 12.761214 11.319137 9.342252 8.557379 9.463210 28 C 13.031238 11.765691 9.610040 8.839622 9.607095 29 C 12.075284 10.966545 8.698915 7.932789 8.586187 30 C 10.734488 9.597883 7.360179 6.560355 7.256554 31 C 14.403221 13.172878 10.981706 10.233171 10.959190 32 H 1.081804 3.135447 4.456768 5.292605 4.942321 33 H 3.151656 1.080370 2.853750 3.381276 4.173899 34 H 4.559734 3.792498 3.841240 2.787504 2.175433 35 H 6.052062 6.703522 6.202457 5.461905 3.890712 36 H 5.970093 5.267115 2.911555 2.193956 2.672318 37 H 9.660756 7.901020 6.541288 5.689258 6.837589 38 H 11.464581 9.825169 8.142014 7.347507 8.416936 39 H 13.625130 12.099904 10.217853 9.445993 10.399958 40 H 12.468640 11.510835 9.156916 8.424886 8.949966 41 H 10.034912 9.060698 6.734085 5.946320 6.510072 42 H 3.743703 3.335694 1.088332 2.175669 2.830079 43 H 4.109623 2.774987 1.093019 2.150304 3.494743 16 17 18 19 20 16 C 0.000000 17 C 1.387950 0.000000 18 C 2.433401 1.400338 0.000000 19 C 2.761097 2.370404 1.374283 0.000000 20 C 2.403697 2.748614 2.398424 1.364215 0.000000 21 C 3.534988 4.679997 4.996129 4.278469 3.021392 22 C 4.484675 5.665681 6.106319 5.505161 4.328856 23 C 6.442356 7.642838 8.263854 7.823639 6.711265 24 C 6.536774 7.632214 8.025726 7.428874 6.352737 25 C 7.836998 8.843270 9.118147 8.466977 7.464534 26 C 8.972664 10.016751 10.384002 9.795522 8.781686 27 C 10.193133 11.174244 11.451833 10.824436 9.864675 28 C 10.417528 11.295358 11.403732 10.693093 9.814632 29 C 9.463571 10.275174 10.269298 9.494956 8.660323 30 C 8.138806 9.008079 9.070066 8.310812 7.410646 31 C 11.775080 12.604696 12.652210 11.925011 11.096988 32 H 5.050879 5.288033 5.498786 5.340179 5.047253 33 H 4.322950 5.459321 6.351267 6.196334 5.217943 34 H 1.083469 2.130109 3.400388 3.843037 3.401004 35 H 3.402941 2.151639 1.088929 2.173297 3.397644 36 H 3.930283 4.856857 4.862556 3.918916 2.716551 37 H 7.302688 8.507925 9.207842 8.837056 7.740364 38 H 9.029675 10.143319 10.646283 10.137103 9.080274 39 H 11.082484 12.088947 12.426358 11.837171 10.864715 40 H 9.869023 10.580643 10.434294 9.603668 8.859861 41 H 7.459368 8.258326 8.206531 7.380777 6.521788 42 H 4.075322 5.037140 5.114947 4.161824 2.898478 43 H 4.467722 5.705818 6.168660 5.470001 4.160969 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 3.801943 2.431598 0.000000 24 C 3.534549 2.225874 1.397264 0.000000 25 C 4.808833 3.604937 2.550662 1.471822 0.000000 26 C 6.028674 4.733067 3.020977 2.509152 1.401927 27 C 7.225163 5.988996 4.405027 3.778395 2.422370 28 C 7.418498 6.332593 5.217897 4.268724 2.797107 29 C 6.471574 5.546184 4.967493 3.759243 2.422754 30 C 5.106531 4.161957 3.791531 2.480713 1.402694 31 C 8.797458 7.746158 6.622249 5.698306 4.226706 32 H 6.613552 7.826790 9.875625 10.027994 11.368113 33 H 4.662246 5.290663 6.633933 7.233126 8.678548 34 H 3.845236 4.564829 6.223939 6.547059 7.912083 35 H 6.022625 7.090350 9.197176 8.922829 9.951488 36 H 1.084997 2.088439 4.463323 3.869852 4.921495 37 H 4.848293 3.494255 1.081364 2.233607 2.940450 38 H 6.212920 4.849771 2.717276 2.746323 2.166805 39 H 8.161225 6.879219 5.060574 4.654760 3.406162 40 H 6.951034 6.186716 5.912591 4.627622 3.407015 41 H 4.473679 3.769564 4.063461 2.669506 2.148783 42 H 2.701476 3.896121 6.100327 5.908765 7.099091 43 H 2.771796 3.485743 5.209238 5.383222 6.696216 26 27 28 29 30 26 C 0.000000 27 C 1.385531 0.000000 28 C 2.411342 1.402198 0.000000 29 C 2.791439 2.428938 1.402276 0.000000 30 C 2.417527 2.791043 2.410867 1.385029 0.000000 31 C 3.717401 2.451359 1.429600 2.453408 3.718215 32 H 12.503136 13.750851 13.971539 12.971455 11.645256 33 H 9.527717 10.879321 11.442344 10.753005 9.384483 34 H 8.933466 10.209260 10.574152 9.734064 8.389241 35 H 11.216345 12.236461 12.130505 10.976148 9.833197 36 H 6.248944 7.318456 7.306633 6.213188 4.916115 37 H 2.890902 4.223465 5.270792 5.305468 4.315232 38 H 1.084879 2.129891 3.387185 3.876188 3.408258 39 H 2.147771 1.084544 2.158616 3.410988 3.875571 40 H 3.876185 3.411025 2.158620 1.084760 2.147837 41 H 3.396151 3.875083 3.397496 2.146786 1.084114 42 H 8.292512 9.442037 9.561032 8.550824 7.267371 43 H 7.693399 8.944883 9.315390 8.515999 7.193357 31 32 33 34 35 31 C 0.000000 32 H 15.329249 0.000000 33 H 12.860693 4.167439 0.000000 34 H 11.958745 5.295097 3.881159 0.000000 35 H 13.334309 6.157250 7.341993 4.273348 0.000000 36 H 8.622667 6.804385 5.446933 4.480246 5.832581 37 H 6.602561 10.716420 7.244882 6.975632 10.126734 38 H 4.579332 12.501642 9.252325 8.862284 11.511176 39 H 2.672912 14.634188 11.594375 11.030927 13.214392 40 H 2.675896 13.314004 11.384460 10.241039 11.079192 41 H 4.597239 10.899565 8.958468 7.825399 8.953375 42 H 10.882923 4.585666 3.836593 4.544587 6.151044 43 H 10.689462 5.136584 2.773159 4.520718 7.251765 36 37 38 39 40 36 H 0.000000 37 H 5.541736 0.000000 38 H 6.605127 2.223207 0.000000 39 H 8.319790 4.667809 2.452607 0.000000 40 H 6.535698 6.329986 4.960898 4.305790 0.000000 41 H 4.106547 4.796535 4.301560 4.959622 2.480051 42 H 2.690128 7.074084 8.456688 10.369275 8.894800 43 H 3.326554 6.038225 7.643169 9.759921 9.055613 41 42 43 41 H 0.000000 42 H 6.539052 0.000000 43 H 6.692758 1.781362 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): 0.3142394 0.0582456 0.0551541 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 2800.7843997853 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-83015.chk" B after Tr= -0.039852 0.014775 -0.008252 Rot= 0.999999 -0.000186 -0.000099 0.001367 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= 37319187. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 1714 223. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2507 1748. Error on total polarization charges = 0.00821 SCF Done: E(RAPF) = -1753.53983851 A.U. after 13 cycles NFock= 13 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 0.000009601 0.001222706 0.001308833 2 9 -0.000952311 -0.000658273 -0.000729075 3 9 0.000724657 0.001179240 0.002025992 4 8 -0.000119244 0.001759952 0.000993989 5 1 0.000618734 -0.000053198 0.000259275 6 7 0.000398643 -0.000908769 -0.000860455 7 7 0.000071180 0.001211640 0.000887519 8 7 0.000256490 0.000270692 -0.002251277 9 7 -0.000429472 -0.000638249 0.001549623 10 7 -0.000012644 -0.000074165 0.000061641 11 6 -0.000571461 -0.001274694 0.001821350 12 6 -0.000008262 0.000609835 0.000068972 13 6 0.000732548 0.000100731 0.001020886 14 6 -0.000543412 -0.001902891 -0.001923969 15 6 0.001484224 0.000090118 0.001699912 16 6 -0.000298025 -0.000010163 -0.000307509 17 6 0.000930378 0.001821030 0.000500242 18 6 -0.000370081 -0.003627403 -0.000042345 19 6 0.001137774 0.005087822 0.000487524 20 6 -0.003168364 -0.004000775 -0.001980479 21 6 -0.000107070 0.000254457 -0.000044254 22 6 0.000076349 -0.000947636 -0.001674338 23 6 -0.000020904 -0.001400893 -0.001941470 24 6 0.000309963 0.002344676 0.000156739 25 6 -0.000079858 0.000020531 0.000222665 26 6 0.000113367 -0.000158384 -0.000442916 27 6 -0.000139215 0.000368809 0.000447404 28 6 0.000118322 -0.000492159 -0.000304663 29 6 -0.000137939 0.000245514 0.000386899 30 6 0.000191679 -0.000525974 -0.000398615 31 6 -0.000023551 0.000264411 0.000082683 32 1 -0.000081942 -0.000042349 0.000177208 33 1 0.000012062 -0.000000744 -0.000176411 34 1 -0.000436764 0.000185438 -0.000341405 35 1 -0.000067525 -0.000041803 -0.000102186 36 1 0.000301873 0.000394065 -0.000302894 37 1 0.000018389 -0.000023846 0.000029859 38 1 -0.000041480 0.000063170 0.000040318 39 1 0.000002830 0.000033902 -0.000028394 40 1 0.000014611 -0.000079764 -0.000012287 41 1 -0.000016951 0.000060695 0.000006034 42 1 0.000023756 -0.000545922 -0.000137687 43 1 0.000079044 -0.000181379 -0.000232939 ------------------------------------------------------------------- Cartesian Forces: Max 0.005087822 RMS 0.001046254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002954235 RMS 0.000586799 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -3.62D-04 DEPred=-4.42D-04 R= 8.18D-01 TightC=F SS= 1.41D+00 RLast= 1.69D-01 DXNew= 5.0454D-01 5.0838D-01 Trust test= 8.18D-01 RLast= 1.69D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Eigenvalues --- 0.00229 0.00453 0.01097 0.01138 0.01177 Eigenvalues --- 0.01332 0.01516 0.01539 0.01598 0.01688 Eigenvalues --- 0.01694 0.01700 0.01784 0.01820 0.01924 Eigenvalues --- 0.01984 0.02040 0.02067 0.02069 0.02129 Eigenvalues --- 0.02137 0.02152 0.02171 0.02172 0.02178 Eigenvalues --- 0.02203 0.02206 0.02218 0.02240 0.02241 Eigenvalues --- 0.02255 0.02308 0.02436 0.02453 0.02483 Eigenvalues --- 0.02519 0.02574 0.04286 0.05406 0.05522 Eigenvalues --- 0.06673 0.07683 0.09432 0.12435 0.12927 Eigenvalues --- 0.15974 0.15984 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16090 Eigenvalues --- 0.16602 0.17373 0.18845 0.22002 0.22027 Eigenvalues --- 0.22113 0.22971 0.23467 0.23582 0.23653 Eigenvalues --- 0.23798 0.24083 0.24580 0.24959 0.24962 Eigenvalues --- 0.24979 0.24982 0.24988 0.24999 0.24999 Eigenvalues --- 0.25000 0.25905 0.27257 0.27590 0.28388 Eigenvalues --- 0.34020 0.34364 0.34946 0.34964 0.35134 Eigenvalues --- 0.35297 0.35353 0.35368 0.35424 0.35458 Eigenvalues --- 0.35522 0.35531 0.35780 0.35796 0.35879 Eigenvalues --- 0.39631 0.40969 0.41589 0.42338 0.42455 Eigenvalues --- 0.42929 0.43892 0.44265 0.45354 0.45428 Eigenvalues --- 0.46246 0.46546 0.46610 0.46838 0.47578 Eigenvalues --- 0.48176 0.48739 0.51568 0.51712 0.52238 Eigenvalues --- 0.53457 0.53823 0.53930 0.55681 0.56856 Eigenvalues --- 0.59140 0.62540 1.26260 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-1.47199760D-03. DidBck=T Rises=F RFO-DIIS coefs: -0.46676 1.46676 Iteration 1 RMS(Cart)= 0.09948451 RMS(Int)= 0.00538458 Iteration 2 RMS(Cart)= 0.00944400 RMS(Int)= 0.00005737 Iteration 3 RMS(Cart)= 0.00007565 RMS(Int)= 0.00004479 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004479 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35728 -0.00102 0.00714 -0.01942 -0.01228 3.34501 R2 3.20214 -0.00132 0.01630 -0.04045 -0.02415 3.17798 R3 2.53827 0.00136 -0.00820 0.02079 0.01259 2.55086 R4 2.57332 0.00217 -0.01005 0.02647 0.01643 2.58975 R5 1.82795 -0.00061 0.00768 -0.01853 -0.01085 1.81710 R6 2.66881 -0.00185 0.00321 -0.01101 -0.00780 2.66101 R7 2.56965 -0.00011 -0.00102 0.00216 0.00115 2.57080 R8 2.49394 -0.00056 -0.00851 0.01869 0.01018 2.50412 R9 2.55745 -0.00121 -0.00223 0.00316 0.00093 2.55838 R10 2.49509 0.00017 -0.00103 0.00258 0.00156 2.49665 R11 2.54772 0.00004 0.00678 -0.01544 -0.00866 2.53906 R12 2.72237 0.00036 -0.00474 0.01160 0.00686 2.72923 R13 2.52872 0.00116 -0.00262 0.00777 0.00516 2.53388 R14 2.53971 -0.00087 0.00470 -0.01204 -0.00734 2.53238 R15 2.19714 0.00003 -0.00091 0.00211 0.00120 2.19833 R16 2.04431 -0.00019 0.00005 -0.00057 -0.00052 2.04379 R17 2.04160 -0.00009 0.00156 -0.00379 -0.00223 2.03938 R18 2.92484 0.00072 -0.00040 0.00316 0.00275 2.92759 R19 2.05665 -0.00054 0.00164 -0.00507 -0.00343 2.05322 R20 2.06551 -0.00000 0.00413 -0.00942 -0.00529 2.06021 R21 2.97020 -0.00021 -0.00126 0.00217 0.00092 2.97111 R22 2.78779 -0.00049 0.00060 -0.00256 -0.00196 2.78582 R23 2.64180 0.00053 0.00213 -0.00395 -0.00186 2.63994 R24 2.63955 -0.00037 -0.00165 0.00313 0.00152 2.64108 R25 2.62285 -0.00022 0.00097 -0.00273 -0.00185 2.62100 R26 2.04746 -0.00016 0.00109 -0.00289 -0.00180 2.04566 R27 2.64626 -0.00118 -0.00143 0.00101 -0.00047 2.64579 R28 2.59702 0.00194 -0.01150 0.02965 0.01818 2.61520 R29 2.05778 0.00008 -0.00024 0.00075 0.00051 2.05829 R30 2.57799 0.00103 -0.00445 0.01197 0.00760 2.58559 R31 2.61895 -0.00055 0.00437 -0.01097 -0.00660 2.61235 R32 2.05035 0.00036 -0.00045 0.00189 0.00144 2.05179 R33 2.64045 0.00132 -0.00845 0.02172 0.01327 2.65372 R34 2.04348 0.00003 0.00093 -0.00204 -0.00111 2.04237 R35 2.78134 -0.00003 0.00003 -0.00014 -0.00011 2.78123 R36 2.64926 -0.00004 -0.00149 0.00333 0.00183 2.65109 R37 2.65071 -0.00033 -0.00233 0.00468 0.00235 2.65306 R38 2.61827 0.00038 0.00109 -0.00180 -0.00071 2.61757 R39 2.05012 -0.00007 0.00274 -0.00643 -0.00369 2.04643 R40 2.64977 -0.00030 -0.00167 0.00324 0.00157 2.65134 R41 2.04949 -0.00004 0.00194 -0.00454 -0.00260 2.04689 R42 2.64992 -0.00007 -0.00147 0.00323 0.00175 2.65167 R43 2.70155 0.00021 0.00182 -0.00373 -0.00191 2.69965 R44 2.61733 0.00032 0.00204 -0.00407 -0.00204 2.61529 R45 2.04990 -0.00008 0.00167 -0.00400 -0.00233 2.04757 R46 2.04868 0.00003 0.00164 -0.00366 -0.00202 2.04665 A1 1.55170 0.00041 0.00045 0.00012 0.00059 1.55229 A2 1.90052 0.00027 -0.01886 0.04428 0.02542 1.92594 A3 1.79066 -0.00132 -0.00785 0.01322 0.00536 1.79602 A4 1.78891 -0.00142 -0.00985 0.01725 0.00740 1.79631 A5 1.91280 0.00083 0.00183 -0.00148 0.00035 1.91315 A6 2.11078 -0.00018 -0.00764 0.01689 0.00925 2.12003 A7 2.25893 -0.00065 0.00568 -0.01505 -0.00938 2.24955 A8 1.95785 0.00006 0.00594 -0.01305 -0.00709 1.95076 A9 2.00710 0.00158 0.01257 -0.02258 -0.01002 1.99708 A10 2.15264 -0.00074 -0.00672 0.01252 0.00580 2.15844 A11 2.12342 -0.00084 -0.00586 0.01007 0.00421 2.12763 A12 1.92529 0.00033 0.00331 -0.00639 -0.00308 1.92220 A13 2.21693 -0.00032 -0.00584 0.01187 0.00603 2.22296 A14 2.14097 -0.00001 0.00253 -0.00549 -0.00297 2.13801 A15 1.96302 -0.00010 0.00833 -0.01957 -0.01125 1.95177 A16 1.87759 -0.00000 -0.00588 0.01379 0.00792 1.88552 A17 1.91045 -0.00019 0.00097 -0.00502 -0.00406 1.90639 A18 1.92026 0.00020 -0.00257 0.00819 0.00563 1.92589 A19 1.88123 0.00009 -0.00305 0.00691 0.00382 1.88506 A20 1.91110 0.00001 0.00224 -0.00438 -0.00214 1.90896 A21 1.83563 -0.00094 -0.00160 0.00094 -0.00068 1.83495 A22 1.94697 0.00074 -0.00769 0.02385 0.01617 1.96314 A23 1.95996 0.00033 -0.01250 0.02691 0.01443 1.97438 A24 1.92632 0.00129 0.00292 0.00175 0.00448 1.93080 A25 1.94569 0.00020 0.01523 -0.03570 -0.02047 1.92522 A26 1.85122 -0.00151 0.00370 -0.01758 -0.01391 1.83730 A27 2.08979 0.00124 0.00161 0.00100 0.00253 2.09232 A28 2.12084 -0.00047 -0.00538 0.01102 0.00555 2.12639 A29 2.07081 -0.00075 0.00370 -0.01071 -0.00706 2.06375 A30 2.08337 -0.00016 0.00656 -0.01615 -0.00972 2.07365 A31 2.12889 0.00065 -0.00031 0.00401 0.00372 2.13261 A32 2.06895 -0.00049 -0.00779 0.01488 0.00713 2.07608 A33 2.06800 -0.00021 0.00510 -0.01241 -0.00726 2.06074 A34 2.09232 -0.00029 -0.00169 0.00276 0.00111 2.09343 A35 2.12149 0.00049 -0.00457 0.01164 0.00694 2.12843 A36 2.04841 0.00123 -0.01449 0.03777 0.02329 2.07170 A37 2.07855 -0.00071 0.00728 -0.01995 -0.01266 2.06589 A38 2.15422 -0.00052 0.00577 -0.01549 -0.00973 2.14450 A39 2.13425 -0.00295 0.03313 -0.08503 -0.05170 2.08254 A40 2.06974 -0.00108 0.01084 -0.02823 -0.01762 2.05212 A41 2.10981 -0.00105 0.01358 -0.03436 -0.02101 2.08880 A42 2.10266 0.00217 -0.02456 0.06406 0.03950 2.14216 A43 2.23438 -0.00050 -0.00228 0.00317 0.00088 2.23526 A44 2.04434 -0.00018 0.00256 -0.00721 -0.00465 2.03969 A45 2.00445 0.00068 -0.00043 0.00418 0.00375 2.00820 A46 1.96726 -0.00018 -0.00490 0.01065 0.00575 1.97302 A47 2.18986 -0.00047 -0.00132 0.00131 -0.00002 2.18984 A48 2.12471 0.00065 0.00673 -0.01313 -0.00641 2.11829 A49 1.94720 0.00010 -0.00282 0.00662 0.00382 1.95102 A50 2.09896 -0.00004 0.00451 -0.01025 -0.00575 2.09321 A51 2.23690 -0.00005 -0.00160 0.00357 0.00196 2.23886 A52 2.00066 -0.00040 0.00133 -0.00442 -0.00307 1.99759 A53 2.09245 0.00048 -0.00474 0.01243 0.00768 2.10013 A54 2.19003 -0.00008 0.00336 -0.00795 -0.00459 2.18544 A55 2.12284 0.00009 0.00615 -0.01369 -0.00754 2.11530 A56 2.08202 -0.00013 -0.00159 0.00319 0.00160 2.08363 A57 2.07833 0.00003 -0.00456 0.01050 0.00594 2.08426 A58 2.10644 -0.00003 0.00295 -0.00681 -0.00386 2.10257 A59 2.10650 0.00005 -0.00443 0.01032 0.00589 2.11239 A60 2.07023 -0.00002 0.00147 -0.00348 -0.00202 2.06821 A61 2.09022 -0.00003 0.00316 -0.00729 -0.00414 2.08608 A62 2.09991 0.00003 0.00301 -0.00672 -0.00371 2.09619 A63 2.09306 0.00001 -0.00616 0.01401 0.00785 2.10091 A64 2.09467 0.00005 -0.00737 0.01699 0.00962 2.10429 A65 2.09286 0.00004 0.00287 -0.00639 -0.00352 2.08934 A66 2.09566 -0.00010 0.00450 -0.01060 -0.00610 2.08956 A67 2.09006 -0.00003 0.00539 -0.01242 -0.00702 2.08304 A68 2.09266 0.00002 -0.00649 0.01483 0.00834 2.10100 A69 2.10047 0.00001 0.00110 -0.00241 -0.00132 2.09915 A70 2.10666 0.00001 0.00043 -0.00096 -0.00053 2.10612 A71 2.07692 0.00005 -0.00567 0.01316 0.00749 2.08441 A72 2.09961 -0.00006 0.00524 -0.01220 -0.00696 2.09265 A73 3.14327 -0.00020 -0.00484 0.00077 -0.00407 3.13921 A74 3.14159 -0.00002 -0.00050 0.00025 -0.00025 3.14134 D1 -0.01113 0.00020 0.01073 -0.01233 -0.00158 -0.01271 D2 3.07508 0.00021 0.02227 -0.03658 -0.01432 3.06075 D3 0.00526 -0.00023 -0.01355 0.01690 0.00335 0.00862 D4 3.13110 -0.00003 -0.00715 0.01280 0.00564 3.13673 D5 -2.90988 -0.00066 -0.00804 0.00319 -0.00485 -2.91473 D6 -0.82138 0.00071 -0.00961 0.01868 0.00899 -0.81238 D7 1.25417 -0.00049 -0.01849 0.03087 0.01246 1.26663 D8 0.00108 0.00011 0.00321 -0.00318 0.00003 0.00111 D9 3.13611 0.00003 0.00194 -0.00331 -0.00138 3.13473 D10 -0.00450 -0.00005 -0.00208 0.00299 0.00090 -0.00360 D11 3.13829 -0.00004 -0.00667 0.01335 0.00668 -3.13822 D12 -0.00536 0.00008 0.00141 -0.00000 0.00142 -0.00394 D13 -3.11094 0.00004 0.00462 -0.00934 -0.00474 -3.11568 D14 0.00266 -0.00012 -0.00289 0.00198 -0.00092 0.00174 D15 -3.13250 -0.00004 -0.00164 0.00210 0.00045 -3.13204 D16 0.00652 -0.00001 0.00053 -0.00209 -0.00156 0.00496 D17 -3.13621 -0.00002 0.00489 -0.01190 -0.00699 3.13998 D18 3.10812 0.00005 -0.00343 0.00917 0.00572 3.11384 D19 -0.03461 0.00003 0.00093 -0.00063 0.00029 -0.03432 D20 1.78636 0.00014 -0.00221 0.00904 0.00681 1.79317 D21 -0.33097 -0.00004 -0.00018 0.00166 0.00148 -0.32949 D22 -2.40616 0.00005 -0.00001 0.00173 0.00174 -2.40442 D23 -1.31131 0.00006 0.00190 -0.00287 -0.00099 -1.31230 D24 2.85455 -0.00012 0.00393 -0.01025 -0.00632 2.84823 D25 0.77936 -0.00003 0.00410 -0.01018 -0.00606 0.77330 D26 0.01402 -0.00010 -0.00466 0.00386 -0.00080 0.01322 D27 -3.07453 -0.00008 -0.01547 0.02660 0.01114 -3.06339 D28 -0.01014 -0.00007 -0.00607 0.00957 0.00350 -0.00664 D29 3.14021 0.00002 -0.00019 0.00213 0.00194 -3.14103 D30 1.13565 0.00025 0.00979 -0.01367 -0.00389 1.13176 D31 -0.96652 -0.00075 0.01835 -0.04360 -0.02527 -0.99179 D32 -3.01911 0.00017 0.00219 -0.00057 0.00166 -3.01745 D33 -3.05476 0.00032 0.00605 -0.00346 0.00255 -3.05220 D34 1.12625 -0.00069 0.01460 -0.03340 -0.01882 1.10743 D35 -0.92633 0.00024 -0.00156 0.00963 0.00810 -0.91823 D36 -0.97188 0.00050 0.00547 0.00007 0.00552 -0.96636 D37 -3.07406 -0.00051 0.01403 -0.02987 -0.01585 -3.08991 D38 1.15654 0.00042 -0.00214 0.01317 0.01107 1.16761 D39 -0.00452 -0.00077 -0.09362 -0.05512 -0.14877 -0.15329 D40 -3.08174 -0.00113 -0.09248 -0.07880 -0.17138 3.03006 D41 2.02953 -0.00067 -0.09848 -0.03825 -0.13665 1.89288 D42 -1.04770 -0.00103 -0.09734 -0.06192 -0.15925 -1.20695 D43 -2.14370 -0.00062 -0.07616 -0.09087 -0.16698 -2.31069 D44 1.06226 -0.00098 -0.07502 -0.11455 -0.18959 0.87267 D45 0.12414 -0.00052 -0.00695 -0.00281 -0.00977 0.11437 D46 -3.01179 -0.00046 0.00927 -0.03350 -0.02423 -3.03602 D47 -1.93072 0.00032 -0.00679 0.00215 -0.00453 -1.93525 D48 1.21654 0.00038 0.00943 -0.02854 -0.01899 1.19755 D49 2.25507 -0.00042 -0.02138 0.03103 0.00953 2.26460 D50 -0.88086 -0.00036 -0.00516 0.00034 -0.00493 -0.88578 D51 -3.10833 0.00003 0.00736 -0.01943 -0.01213 -3.12046 D52 -0.03517 -0.00008 -0.01688 0.02875 0.01185 -0.02332 D53 -0.02926 0.00038 0.00591 0.00436 0.01012 -0.01914 D54 3.04390 0.00028 -0.01832 0.05254 0.03410 3.07800 D55 0.06496 -0.00068 0.00085 -0.02294 -0.02217 0.04279 D56 -3.12362 0.00014 -0.00214 0.01149 0.00925 -3.11437 D57 -3.01295 -0.00110 0.00205 -0.04678 -0.04475 -3.05770 D58 0.08166 -0.00029 -0.00094 -0.01235 -0.01333 0.06832 D59 3.13690 0.00001 0.01341 -0.03042 -0.01705 3.11985 D60 -0.06125 -0.00010 -0.00775 0.01027 0.00242 -0.05883 D61 0.06139 0.00007 0.03647 -0.07656 -0.04013 0.02125 D62 -3.13677 -0.00004 0.01531 -0.03587 -0.02066 3.12575 D63 -3.10099 -0.00023 -0.01939 0.03074 0.01129 -3.08970 D64 0.10613 -0.00008 0.00161 -0.00697 -0.00538 0.10074 D65 0.09794 -0.00012 0.00179 -0.01002 -0.00827 0.08966 D66 -2.97813 0.00002 0.02279 -0.04774 -0.02495 -3.00308 D67 -0.04489 0.00019 0.00407 0.00031 0.00438 -0.04051 D68 3.02809 0.00004 -0.01790 0.03974 0.02181 3.04990 D69 3.04917 0.00083 -0.00783 0.04663 0.03869 3.08786 D70 -0.04434 -0.00001 -0.00466 0.01115 0.00650 -0.03784 D71 0.07799 0.00002 -0.00223 0.00598 0.00373 0.08172 D72 -3.12369 0.00001 0.00996 -0.01958 -0.00962 -3.13331 D73 -3.06916 -0.00004 -0.01811 0.03605 0.01794 -3.05122 D74 0.01235 -0.00005 -0.00592 0.01049 0.00459 0.01694 D75 0.00147 0.00023 0.01432 -0.01898 -0.00466 -0.00319 D76 3.13374 0.00013 0.00799 -0.01094 -0.00294 3.13080 D77 -3.12282 0.00001 0.00723 -0.01431 -0.00709 -3.12991 D78 0.00945 -0.00008 0.00090 -0.00627 -0.00537 0.00408 D79 -3.04714 -0.00008 -0.00032 -0.00396 -0.00428 -3.05143 D80 0.09364 -0.00008 -0.00046 -0.00336 -0.00382 0.08982 D81 0.10422 0.00002 0.00626 -0.01230 -0.00604 0.09819 D82 -3.03818 0.00003 0.00612 -0.01170 -0.00558 -3.04376 D83 -3.13848 -0.00000 0.00086 -0.00186 -0.00099 -3.13948 D84 0.01123 -0.00001 0.00276 -0.00620 -0.00345 0.00779 D85 0.00392 -0.00001 0.00100 -0.00246 -0.00145 0.00247 D86 -3.12955 -0.00001 0.00290 -0.00680 -0.00391 -3.13346 D87 3.13903 -0.00000 -0.00144 0.00292 0.00148 3.14051 D88 -0.00175 0.00000 -0.00177 0.00381 0.00205 0.00030 D89 -0.00335 0.00000 -0.00157 0.00350 0.00193 -0.00142 D90 3.13905 0.00001 -0.00190 0.00439 0.00250 3.14154 D91 -0.00165 0.00001 0.00022 -0.00027 -0.00005 -0.00169 D92 -3.14033 0.00000 0.00070 -0.00145 -0.00075 -3.14108 D93 3.13199 0.00001 -0.00167 0.00406 0.00238 3.13437 D94 -0.00670 0.00001 -0.00119 0.00287 0.00168 -0.00502 D95 -0.00124 0.00000 -0.00090 0.00202 0.00111 -0.00013 D96 3.14157 0.00000 -0.00013 0.00038 0.00025 -3.14136 D97 3.13746 0.00001 -0.00136 0.00316 0.00180 3.13926 D98 -0.00292 0.00001 -0.00059 0.00153 0.00094 -0.00198 D99 0.00180 -0.00001 0.00034 -0.00099 -0.00065 0.00115 D100 -3.14082 -0.00000 0.00076 -0.00173 -0.00096 3.14140 D101 -3.14101 -0.00001 -0.00043 0.00065 0.00022 -3.14079 D102 -0.00044 -0.00000 -0.00001 -0.00009 -0.00010 -0.00054 D103 0.00052 0.00000 0.00091 -0.00180 -0.00089 -0.00037 D104 3.14129 -0.00000 0.00124 -0.00269 -0.00145 3.13984 D105 -3.14004 -0.00000 0.00048 -0.00106 -0.00058 -3.14062 D106 0.00073 -0.00001 0.00081 -0.00196 -0.00114 -0.00041 Item Value Threshold Converged? Maximum Force 0.002954 0.000002 NO RMS Force 0.000587 0.000001 NO Maximum Displacement 0.632076 0.000006 NO RMS Displacement 0.103519 0.000004 NO Predicted change in Energy=-8.654036D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.155759 5.338092 7.730454 2 9 0 -0.125686 7.501847 1.234836 3 9 0 2.703222 10.145608 5.061441 4 8 0 2.685704 5.896257 5.011941 5 1 0 1.747683 5.688392 4.972972 6 7 0 5.174945 6.049273 1.655482 7 7 0 4.923325 8.108932 2.536993 8 7 0 4.731455 7.162634 3.485979 9 7 0 1.851969 7.724006 8.732740 10 7 0 -0.033810 9.170610 15.955273 11 6 0 5.187717 7.395088 1.457171 12 6 0 4.881376 5.942678 2.943272 13 6 0 4.380702 7.514951 4.841964 14 6 0 2.874738 7.287056 5.125160 15 6 0 1.991074 8.098540 4.108997 16 6 0 1.283659 7.425546 3.109874 17 6 0 0.531274 8.165319 2.209682 18 6 0 0.405564 9.555708 2.315827 19 6 0 1.138876 10.217217 3.285283 20 6 0 1.925400 9.494245 4.140127 21 6 0 2.518966 7.813279 6.455484 22 6 0 2.160490 7.102242 7.585500 23 6 0 1.754218 5.503884 9.355092 24 6 0 1.628117 6.852479 9.725783 25 6 0 1.273291 7.333372 11.070747 26 6 0 1.140076 6.445102 12.148406 27 6 0 0.803091 6.913902 13.407504 28 6 0 0.596661 8.288077 13.601218 29 6 0 0.728943 9.187234 12.532106 30 6 0 1.064838 8.706085 11.278713 31 6 0 0.249239 8.775950 14.898196 32 1 0 5.401997 7.858679 0.503825 33 1 0 4.774369 5.035374 3.517732 34 1 0 1.335600 6.350868 2.990654 35 1 0 -0.301434 10.062906 1.660646 36 1 0 2.544677 8.891623 6.579529 37 1 0 1.614394 4.625063 9.968444 38 1 0 1.302250 5.382225 12.019097 39 1 0 0.702267 6.222856 14.235480 40 1 0 0.568653 10.247857 12.685114 41 1 0 1.167688 9.391963 10.446863 42 1 0 4.640374 8.558650 4.996180 43 1 0 4.951288 6.894329 5.533220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.216639 0.000000 3 F 5.525899 5.443812 0.000000 4 O 2.825369 4.974771 4.249676 0.000000 5 H 2.809439 4.557607 4.559348 0.961566 0.000000 6 N 6.821038 5.512132 5.872814 4.181573 4.783524 7 N 6.504539 5.249445 3.930617 4.003529 4.677361 8 N 5.289493 5.364188 3.936235 2.849099 3.645193 9 N 2.605658 7.757515 4.479646 4.228490 4.276735 10 N 9.334347 14.815008 11.274641 11.741961 11.658066 11 C 7.264853 5.319124 5.169994 4.598146 5.206486 12 C 5.541807 5.515471 5.186098 3.017038 3.742241 13 C 4.246465 5.772268 3.127694 2.349911 3.207222 14 C 3.332109 4.917651 2.864402 1.408145 1.961922 15 C 4.556550 3.619048 2.367445 2.479489 2.571868 16 C 5.144685 2.346879 3.636277 2.814660 2.589238 17 C 6.411794 1.349857 4.095294 4.200341 3.905200 18 C 7.083055 2.380989 3.628445 5.085239 4.880352 19 C 6.678283 3.629970 2.367919 4.903542 4.871263 20 C 5.497011 4.076435 1.370437 3.779371 3.899966 21 C 2.807850 5.860574 2.723429 2.405534 2.703307 22 C 1.770102 6.761451 3.990929 2.890235 2.999115 23 C 1.681716 8.571141 6.393876 4.459214 4.386008 24 C 2.559904 8.694462 5.810047 4.924750 4.894753 25 C 3.989667 9.936330 6.787130 6.385087 6.333551 26 C 4.666410 11.037431 8.146303 7.322523 7.240764 27 C 6.044980 12.222199 9.149382 8.664024 8.575282 28 C 6.752708 12.412386 8.989761 9.157543 9.084594 29 C 6.317242 11.454222 7.786340 8.438739 8.391676 30 C 5.012348 10.185627 6.588703 7.056542 7.023897 31 C 8.174974 13.727756 10.230334 10.581448 10.501829 32 H 8.313579 5.587216 5.769341 5.617157 6.167449 33 H 4.969486 5.941855 5.726009 2.708561 3.421255 34 H 4.915698 2.557929 4.534159 2.472863 2.130322 35 H 8.074915 2.602158 4.538745 6.124960 5.857197 36 H 3.755459 6.134171 1.975401 3.383702 3.671092 37 H 2.410412 9.358401 7.465966 5.227865 5.109127 38 H 4.372972 11.082964 8.547604 7.160895 7.066827 39 H 6.723898 13.089617 10.176188 9.440041 9.336627 40 H 7.153555 11.795403 7.917527 9.071710 9.036369 41 H 4.978859 9.492460 5.650541 6.637975 6.634480 42 H 4.901179 6.162780 2.505046 3.302925 4.075117 43 H 3.881327 6.679883 3.980854 2.529971 3.468609 6 7 8 9 10 6 N 0.000000 7 N 2.254455 0.000000 8 N 2.187916 1.353835 0.000000 9 N 7.995905 6.925943 6.011246 0.000000 10 N 15.535697 14.344009 13.499000 7.603539 0.000000 11 C 1.360407 1.321170 2.092432 8.010575 15.511666 12 C 1.325123 2.204422 1.343614 6.772619 14.279032 13 C 3.596207 2.441341 1.444247 4.645033 12.072065 14 C 4.343009 3.401588 2.479878 3.775131 11.370962 15 C 4.511792 3.327071 2.962053 4.640973 12.065809 16 C 4.376242 3.747316 3.478199 5.659388 13.030166 17 C 5.133076 4.404591 4.502869 6.670029 13.793883 18 C 5.956353 4.748920 5.080295 6.828177 13.651954 19 C 6.026431 4.396232 4.719892 6.033191 12.767115 20 C 5.347976 3.671061 3.706517 4.922523 11.980856 21 C 5.762462 4.606835 3.759841 2.374605 9.930005 22 C 6.735043 5.842441 4.839378 1.340871 8.896414 23 C 8.442916 7.957135 6.786890 2.307774 7.759143 24 C 8.851830 8.007233 6.975820 1.340076 6.851443 25 C 10.272246 9.313925 8.337671 2.440028 5.379828 26 C 11.248925 10.462341 9.404813 3.716068 4.826866 27 C 12.568640 11.686421 10.673826 4.858995 3.504891 28 C 12.987438 11.881464 10.985500 5.059254 2.591897 29 C 12.162018 10.893019 10.097104 4.223434 3.507156 30 C 10.796213 9.574037 8.749459 2.840076 4.826284 31 C 14.389817 13.232208 12.366557 6.456638 1.163308 32 H 2.156807 2.103693 3.134860 8.963029 16.432176 33 H 2.157876 3.229674 2.127929 6.554806 13.961059 34 H 4.076054 4.020991 3.526491 5.926525 13.338200 35 H 6.789699 5.646602 6.088792 7.753845 14.324949 36 H 6.264464 4.755278 4.164307 2.545484 9.727847 37 H 9.154848 8.849454 7.627430 3.344676 7.695497 38 H 11.083648 10.509873 9.367146 4.072625 5.624090 39 H 13.352578 12.578920 11.518217 5.818541 3.491239 40 H 12.668813 11.248224 10.558011 4.861890 3.495335 41 H 10.223506 8.849691 8.131682 2.487677 5.642267 42 H 4.212245 2.515932 2.058608 4.736424 11.929970 43 H 3.975047 3.233175 2.076418 4.531122 11.775051 11 12 13 14 15 11 C 0.000000 12 C 2.100437 0.000000 13 C 3.481733 2.515501 0.000000 14 C 4.337705 3.254931 1.549214 0.000000 15 C 4.212547 3.789524 2.566737 1.572245 0.000000 16 C 4.239578 3.894896 3.549620 2.571398 1.396997 17 C 4.779329 4.939805 4.708502 3.842289 2.396429 18 C 5.317383 5.786239 5.133010 4.374467 2.802257 19 C 5.263034 5.691657 4.498326 3.870945 2.427662 20 C 4.716718 4.773246 3.230896 2.596771 1.397597 21 C 5.681571 4.627716 2.481634 1.474193 2.421992 22 C 6.841512 5.504370 3.553402 2.568576 3.620413 23 C 8.817184 7.147243 5.595636 4.725208 5.857462 24 C 9.018599 7.577195 5.645112 4.786298 5.764780 25 C 10.380143 9.000452 6.963240 6.157660 7.040359 26 C 11.471198 9.949082 8.064139 7.283126 8.251676 27 C 12.738404 11.272791 9.302099 8.545653 9.448646 28 C 13.013574 11.723970 9.572942 8.833755 9.595966 29 C 12.072557 10.941460 8.675837 7.942163 8.586442 30 C 10.732173 9.575069 7.337949 6.569292 7.254782 31 C 14.385982 13.130282 10.944720 10.228503 10.949872 32 H 1.081528 3.145316 4.469971 5.298163 4.968822 33 H 3.159907 1.079192 2.838462 3.355964 4.180826 34 H 4.275602 3.569508 3.749012 2.793118 2.175935 35 H 6.106508 6.744103 6.207678 5.458597 3.886998 36 H 5.955151 5.232475 2.878428 2.190608 2.653109 37 H 9.637606 7.858901 6.502670 5.668516 6.822027 38 H 11.432531 9.772147 8.095470 7.323078 8.391814 39 H 13.593328 12.043978 10.170474 9.426032 10.379060 40 H 12.471597 11.490762 9.138681 8.440218 8.955034 41 H 10.048020 9.054994 6.727669 5.972033 6.520695 42 H 3.765375 3.334039 1.086517 2.179692 2.831534 43 H 4.113494 2.760137 1.090217 2.152396 3.498771 16 17 18 19 20 16 C 0.000000 17 C 1.386973 0.000000 18 C 2.437038 1.400090 0.000000 19 C 2.800922 2.395075 1.383903 0.000000 20 C 2.398494 2.726950 2.375238 1.368235 0.000000 21 C 3.587398 4.701243 4.963798 4.211145 2.922129 22 C 4.572153 5.716984 6.071962 5.407276 4.200897 23 C 6.551103 7.722417 8.233311 7.709523 6.568725 24 C 6.649609 7.708333 7.981825 7.282916 6.186021 25 C 7.961413 8.930913 9.074158 8.303498 7.288903 26 C 9.092686 10.104852 10.339004 9.632436 8.605030 27 C 10.321526 11.270810 11.408877 10.652887 9.685144 28 C 10.549133 11.392385 11.357969 10.508763 9.629778 29 C 9.601546 10.374768 10.228035 9.313036 8.482397 30 C 8.271493 9.100794 9.027172 8.135351 7.233337 31 C 11.910421 12.706329 12.607477 11.735777 10.911530 32 H 4.892832 5.169905 5.579212 5.610117 5.290038 33 H 4.250215 5.432440 6.400348 6.334220 5.327808 34 H 1.082517 2.132860 3.404609 3.882546 3.398526 35 H 3.401244 2.143754 1.089201 2.176638 3.380828 36 H 3.972159 4.865889 4.816220 3.819101 2.587921 37 H 7.415664 8.596799 9.183414 8.727139 7.600983 38 H 9.140556 10.225686 10.600730 9.984156 8.909276 39 H 11.205516 12.182866 12.380391 11.664149 10.682424 40 H 10.008091 10.680498 10.393641 9.417161 8.684785 41 H 7.596818 8.352295 8.168317 7.209029 6.352913 42 H 4.013677 4.980360 5.109994 4.235387 2.996539 43 H 4.427900 5.674315 6.172371 5.534374 4.225668 21 22 23 24 25 21 C 0.000000 22 C 1.382395 0.000000 23 C 3.784954 2.418938 0.000000 24 C 3.523011 2.219598 1.404287 0.000000 25 C 4.804443 3.603815 2.553779 1.471763 0.000000 26 C 6.015199 4.721567 3.010924 2.504644 1.402898 27 C 7.216903 5.981114 4.394864 3.773527 2.420223 28 C 7.414999 6.327766 5.207807 4.259558 2.787934 29 C 6.482073 5.555665 4.971083 3.759659 2.422537 30 C 5.116164 4.172839 3.798638 2.482888 1.403938 31 C 8.795327 7.741427 6.610399 5.688137 4.216525 32 H 6.613333 7.824940 9.858818 10.014945 11.357024 33 H 4.629686 5.258426 6.589051 7.193099 8.636340 34 H 3.942594 4.728385 6.434182 6.760114 8.139846 35 H 6.000496 7.066152 9.176868 8.892494 9.923715 36 H 1.085759 2.088411 4.450320 3.859677 4.920935 37 H 4.829479 3.480382 1.080776 2.240637 2.943868 38 H 6.192271 4.832372 2.704810 2.743561 2.169605 39 H 8.146053 6.864544 5.043977 4.646611 3.402184 40 H 6.967006 6.199588 5.916070 4.626953 3.405424 41 H 4.499923 3.796824 4.080826 2.679726 2.153643 42 H 2.680581 3.869822 6.054882 5.861216 7.052581 43 H 2.758846 3.470394 5.173133 5.350028 6.662178 26 27 28 29 30 26 C 0.000000 27 C 1.385157 0.000000 28 C 2.408842 1.403031 0.000000 29 C 2.799204 2.437182 1.403204 0.000000 30 C 2.423649 2.795028 2.405815 1.383951 0.000000 31 C 3.713191 2.448701 1.428592 2.449011 3.710894 32 H 12.480323 13.731259 13.957698 12.972356 11.645912 33 H 9.470162 10.821622 11.389030 10.717385 9.352410 34 H 9.160325 10.445637 10.811238 9.972578 8.620458 35 H 11.187475 12.211670 12.105117 10.955233 9.808919 36 H 6.242657 7.318862 7.311850 6.230365 4.930181 37 H 2.879193 4.210003 5.258374 5.307521 4.321291 38 H 1.082926 2.126704 3.383037 3.882004 3.413588 39 H 2.144049 1.083169 2.163003 3.419025 3.878190 40 H 3.882721 3.419366 2.163508 1.083525 2.145046 41 H 3.402941 3.878029 3.390367 2.140712 1.083043 42 H 8.238538 9.390436 9.511650 8.513787 7.230243 43 H 7.647734 8.900127 9.273505 8.489405 7.169215 31 32 33 34 35 31 C 0.000000 32 H 15.316338 0.000000 33 H 12.805611 4.177152 0.000000 34 H 12.200441 4.999340 3.719337 0.000000 35 H 13.311357 6.223021 7.381641 4.269430 0.000000 36 H 8.630332 6.793043 5.405255 4.560409 5.802385 37 H 6.587561 10.694916 7.194824 7.193448 10.112371 38 H 4.573337 12.471658 9.189621 9.080318 11.479464 39 H 2.676325 14.605538 11.526589 11.263375 13.186351 40 H 2.676988 13.321156 11.353366 10.476511 11.060296 41 H 4.586653 10.915326 8.944321 8.054285 8.933426 42 H 10.834168 4.609912 3.823249 4.451737 6.148987 43 H 10.646715 5.140810 2.747582 4.453447 7.254502 36 37 38 39 40 36 H 0.000000 37 H 5.527541 0.000000 38 H 6.591541 2.208145 0.000000 39 H 8.314468 4.646774 2.445198 0.000000 40 H 6.559132 6.331641 4.965493 4.315336 0.000000 41 H 4.135543 4.811628 4.309064 4.961197 2.470053 42 H 2.647604 7.025174 8.399650 10.311609 8.862958 43 H 3.297836 5.996303 7.593981 9.707440 9.033450 41 42 43 41 H 0.000000 42 H 6.516433 0.000000 43 H 6.685633 1.776244 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): 0.3195391 0.0585796 0.0550880 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 2802.6860565502 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-83015.chk" B after Tr= 0.007102 0.011834 -0.005873 Rot= 1.000000 -0.000530 0.000236 -0.000527 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= 37446267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1766. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1781 1325. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1766. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 3266 3146. Error on total polarization charges = 0.00817 SCF Done: E(RAPF) = -1753.53789534 A.U. after 15 cycles NFock= 15 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 0.001109469 -0.000444548 -0.002967283 2 9 -0.000092294 0.001785918 0.002338049 3 9 0.003834713 0.004239306 -0.003375826 4 8 0.005547416 0.001278695 0.000705285 5 1 -0.005850263 0.000917746 -0.000834537 6 7 -0.000091263 -0.003213646 0.001537186 7 7 -0.000480949 0.004905906 0.002100820 8 7 0.001373168 0.004049158 -0.001600435 9 7 -0.000491234 -0.002204938 0.001433019 10 7 0.000357764 -0.000406064 -0.001358614 11 6 -0.001905930 -0.004627021 0.007981049 12 6 0.002190252 0.000243543 -0.007469235 13 6 -0.001354429 -0.000518466 -0.004654771 14 6 -0.001816094 0.003920771 -0.000384687 15 6 0.000376758 0.000910598 0.001047929 16 6 -0.000418374 -0.000133846 0.000862027 17 6 0.000057420 0.001214080 -0.002866964 18 6 0.001339492 -0.001520183 -0.000641335 19 6 -0.001819252 -0.003179826 -0.001080595 20 6 -0.000796088 -0.001852078 0.000306755 21 6 -0.000411618 -0.003292504 0.004765074 22 6 0.001472145 0.001851766 -0.002911222 23 6 -0.001629589 0.000731027 0.003230381 24 6 0.000126787 -0.000465894 0.000999007 25 6 0.000214094 -0.000586354 -0.000539708 26 6 -0.000335541 0.002716630 -0.000435003 27 6 0.000081676 0.002072475 -0.001412962 28 6 -0.000269658 0.000307443 0.000985199 29 6 0.000211806 -0.003047266 0.000508661 30 6 0.000398346 -0.001729514 -0.000545607 31 6 -0.000687185 0.000648926 0.002757850 32 1 -0.000154562 -0.000092133 0.000174648 33 1 -0.000097976 -0.001107143 -0.000635055 34 1 0.000686443 -0.000732214 -0.000025202 35 1 -0.000246311 0.000075553 -0.000111608 36 1 -0.001024609 -0.002747492 0.000587720 37 1 -0.000343618 -0.000021726 0.000849090 38 1 0.000332379 -0.001003389 -0.000574845 39 1 -0.000262080 0.000191536 0.001173098 40 1 -0.000236598 0.000456507 0.000790944 41 1 0.000341081 -0.000203033 -0.001197706 42 1 -0.000173990 0.001731064 -0.000565639 43 1 0.000938293 -0.001119367 0.001055046 ------------------------------------------------------------------- Cartesian Forces: Max 0.007981049 RMS 0.002075485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011164465 RMS 0.002215199 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= 1.94D-03 DEPred=-8.65D-04 R=-2.25D+00 Trust test=-2.25D+00 RLast= 4.30D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00910 0.01110 0.01138 0.01178 Eigenvalues --- 0.01426 0.01524 0.01543 0.01576 0.01688 Eigenvalues --- 0.01693 0.01698 0.01786 0.01819 0.01943 Eigenvalues --- 0.02027 0.02066 0.02067 0.02097 0.02128 Eigenvalues --- 0.02136 0.02171 0.02171 0.02172 0.02193 Eigenvalues --- 0.02202 0.02206 0.02210 0.02239 0.02255 Eigenvalues --- 0.02268 0.02312 0.02444 0.02451 0.02510 Eigenvalues --- 0.02547 0.03278 0.04379 0.05501 0.06576 Eigenvalues --- 0.06955 0.07498 0.09343 0.12622 0.13199 Eigenvalues --- 0.15987 0.15994 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16009 0.16097 Eigenvalues --- 0.16505 0.17189 0.19752 0.22002 0.22051 Eigenvalues --- 0.22144 0.22975 0.23470 0.23587 0.23655 Eigenvalues --- 0.23788 0.24083 0.24669 0.24968 0.24984 Eigenvalues --- 0.24987 0.24994 0.24998 0.24999 0.25000 Eigenvalues --- 0.25898 0.26737 0.27455 0.27980 0.31328 Eigenvalues --- 0.34345 0.34387 0.34950 0.34961 0.35268 Eigenvalues --- 0.35303 0.35354 0.35371 0.35440 0.35522 Eigenvalues --- 0.35527 0.35778 0.35791 0.35877 0.36335 Eigenvalues --- 0.39662 0.40982 0.41560 0.42377 0.42522 Eigenvalues --- 0.42869 0.43944 0.44328 0.45354 0.45517 Eigenvalues --- 0.46161 0.46594 0.46649 0.46839 0.47570 Eigenvalues --- 0.48210 0.48620 0.51541 0.51670 0.52218 Eigenvalues --- 0.53817 0.53830 0.54075 0.55624 0.56956 Eigenvalues --- 0.59407 0.63001 1.26288 RFO step: Lambda=-3.72885726D-04 EMin= 2.29938101D-03 Quartic linear search produced a step of -0.75357. Iteration 1 RMS(Cart)= 0.07940965 RMS(Int)= 0.00302278 Iteration 2 RMS(Cart)= 0.00483528 RMS(Int)= 0.00002983 Iteration 3 RMS(Cart)= 0.00001575 RMS(Int)= 0.00002852 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002852 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34501 0.00108 0.00925 -0.00393 0.00532 3.35033 R2 3.17798 0.00425 0.01820 -0.00450 0.01370 3.19168 R3 2.55086 -0.00252 -0.00948 0.00303 -0.00645 2.54441 R4 2.58975 0.00192 -0.01238 0.00689 -0.00548 2.58427 R5 1.81710 0.00554 0.00818 -0.00041 0.00777 1.82487 R6 2.66101 -0.00212 0.00588 -0.00558 0.00030 2.66131 R7 2.57080 -0.00063 -0.00086 -0.00030 -0.00116 2.56964 R8 2.50412 -0.00678 -0.00767 -0.00119 -0.00886 2.49526 R9 2.55838 -0.00389 -0.00070 -0.00292 -0.00363 2.55475 R10 2.49665 -0.00024 -0.00117 0.00036 -0.00080 2.49585 R11 2.53906 0.00438 0.00652 0.00033 0.00685 2.54591 R12 2.72923 -0.00180 -0.00517 0.00089 -0.00428 2.72495 R13 2.53388 0.00145 -0.00389 0.00301 -0.00087 2.53301 R14 2.53238 0.00074 0.00553 -0.00217 0.00336 2.53574 R15 2.19833 -0.00146 -0.00090 -0.00002 -0.00093 2.19741 R16 2.04379 -0.00022 0.00039 -0.00061 -0.00021 2.04358 R17 2.03938 0.00060 0.00168 -0.00021 0.00147 2.04084 R18 2.92759 0.00066 -0.00208 0.00284 0.00077 2.92836 R19 2.05322 0.00154 0.00259 -0.00063 0.00196 2.05518 R20 2.06021 0.00180 0.00399 0.00019 0.00418 2.06440 R21 2.97111 0.00106 -0.00069 0.00067 -0.00002 2.97109 R22 2.78582 0.00324 0.00148 0.00095 0.00243 2.78826 R23 2.63994 0.00119 0.00140 0.00102 0.00246 2.64240 R24 2.64108 0.00163 -0.00115 0.00085 -0.00031 2.64077 R25 2.62100 0.00034 0.00139 -0.00069 0.00075 2.62175 R26 2.04566 0.00076 0.00136 -0.00014 0.00121 2.04687 R27 2.64579 -0.00407 0.00035 -0.00416 -0.00380 2.64199 R28 2.61520 -0.00191 -0.01370 0.00527 -0.00846 2.60674 R29 2.05829 0.00026 -0.00039 0.00045 0.00006 2.05835 R30 2.58559 0.00071 -0.00573 0.00333 -0.00243 2.58316 R31 2.61235 0.00112 0.00497 -0.00152 0.00345 2.61580 R32 2.05179 -0.00269 -0.00109 -0.00091 -0.00199 2.04979 R33 2.65372 -0.00125 -0.01000 0.00387 -0.00613 2.64758 R34 2.04237 0.00054 0.00084 0.00021 0.00104 2.04341 R35 2.78123 -0.00008 0.00008 -0.00014 -0.00005 2.78118 R36 2.65109 -0.00098 -0.00138 -0.00022 -0.00160 2.64949 R37 2.65306 -0.00203 -0.00177 -0.00110 -0.00287 2.65019 R38 2.61757 0.00150 0.00053 0.00115 0.00168 2.61925 R39 2.04643 0.00110 0.00278 -0.00013 0.00265 2.04909 R40 2.65134 -0.00160 -0.00119 -0.00097 -0.00216 2.64918 R41 2.04689 0.00080 0.00196 -0.00006 0.00190 2.04879 R42 2.65167 -0.00097 -0.00132 -0.00027 -0.00159 2.65008 R43 2.69965 0.00143 0.00144 0.00080 0.00223 2.70188 R44 2.61529 0.00190 0.00153 0.00099 0.00253 2.61782 R45 2.04757 0.00059 0.00176 -0.00022 0.00154 2.04911 R46 2.04665 0.00082 0.00153 0.00021 0.00174 2.04839 A1 1.55229 0.00107 -0.00044 0.00220 0.00172 1.55401 A2 1.92594 -0.00384 -0.01915 0.00058 -0.01857 1.90737 A3 1.79602 -0.00363 -0.00404 -0.00667 -0.01071 1.78531 A4 1.79631 -0.00544 -0.00558 -0.00773 -0.01331 1.78300 A5 1.91315 0.00176 -0.00026 0.00409 0.00382 1.91697 A6 2.12003 -0.00287 -0.00697 -0.00139 -0.00835 2.11167 A7 2.24955 0.00110 0.00707 -0.00257 0.00451 2.25406 A8 1.95076 0.00260 0.00534 0.00144 0.00675 1.95752 A9 1.99708 0.00615 0.00755 0.00885 0.01640 2.01349 A10 2.15844 -0.00307 -0.00437 -0.00406 -0.00844 2.15000 A11 2.12763 -0.00308 -0.00317 -0.00480 -0.00798 2.11965 A12 1.92220 0.00115 0.00232 0.00147 0.00378 1.92599 A13 2.22296 -0.00169 -0.00455 -0.00212 -0.00666 2.21630 A14 2.13801 0.00055 0.00224 0.00065 0.00289 2.14090 A15 1.95177 0.00310 0.00847 0.00063 0.00911 1.96088 A16 1.88552 -0.00132 -0.00597 -0.00067 -0.00665 1.87887 A17 1.90639 -0.00076 0.00306 -0.00284 0.00022 1.90661 A18 1.92589 -0.00118 -0.00424 0.00073 -0.00351 1.92239 A19 1.88506 -0.00057 -0.00288 0.00124 -0.00162 1.88344 A20 1.90896 0.00072 0.00161 0.00087 0.00248 1.91144 A21 1.83495 0.00382 0.00051 -0.00165 -0.00106 1.83388 A22 1.96314 -0.00331 -0.01219 -0.00101 -0.01314 1.95000 A23 1.97438 -0.00539 -0.01087 -0.00933 -0.02014 1.95424 A24 1.93080 -0.00379 -0.00338 0.00533 0.00189 1.93269 A25 1.92522 0.00043 0.01543 0.00004 0.01537 1.94058 A26 1.83730 0.00788 0.01049 0.00676 0.01714 1.85445 A27 2.09232 -0.00930 -0.00191 -0.00556 -0.00746 2.08486 A28 2.12639 0.01116 -0.00418 0.01067 0.00650 2.13289 A29 2.06375 -0.00191 0.00532 -0.00500 0.00039 2.06413 A30 2.07365 0.00207 0.00732 -0.00059 0.00687 2.08052 A31 2.13261 -0.00147 -0.00280 0.00172 -0.00108 2.13153 A32 2.07608 -0.00058 -0.00537 -0.00084 -0.00622 2.06986 A33 2.06074 0.00113 0.00547 -0.00069 0.00473 2.06546 A34 2.09343 -0.00085 -0.00084 -0.00111 -0.00200 2.09142 A35 2.12843 -0.00031 -0.00523 0.00158 -0.00360 2.12483 A36 2.07170 -0.00084 -0.01755 0.00708 -0.01047 2.06123 A37 2.06589 0.00039 0.00954 -0.00425 0.00531 2.07120 A38 2.14450 0.00045 0.00733 -0.00277 0.00458 2.14907 A39 2.08254 0.00351 0.03896 -0.01454 0.02434 2.10688 A40 2.05212 0.00580 0.01328 -0.00122 0.01201 2.06413 A41 2.08880 -0.00329 0.01583 -0.01077 0.00501 2.09381 A42 2.14216 -0.00257 -0.02976 0.01184 -0.01803 2.12413 A43 2.23526 -0.00344 -0.00067 -0.00514 -0.00581 2.22945 A44 2.03969 0.00288 0.00350 0.00172 0.00523 2.04492 A45 2.00820 0.00056 -0.00282 0.00343 0.00061 2.00881 A46 1.97302 -0.00255 -0.00434 -0.00158 -0.00593 1.96709 A47 2.18984 0.00013 0.00002 -0.00113 -0.00110 2.18874 A48 2.11829 0.00245 0.00483 0.00279 0.00764 2.12593 A49 1.95102 -0.00083 -0.00288 0.00010 -0.00283 1.94819 A50 2.09321 0.00116 0.00433 0.00038 0.00471 2.09792 A51 2.23886 -0.00033 -0.00148 -0.00031 -0.00179 2.23707 A52 1.99759 -0.00030 0.00232 -0.00199 0.00029 1.99788 A53 2.10013 -0.00055 -0.00579 0.00229 -0.00350 2.09664 A54 2.18544 0.00085 0.00346 -0.00034 0.00313 2.18857 A55 2.11530 0.00213 0.00568 0.00080 0.00648 2.12178 A56 2.08363 -0.00089 -0.00121 -0.00084 -0.00205 2.08158 A57 2.08426 -0.00125 -0.00447 0.00004 -0.00443 2.07983 A58 2.10257 0.00083 0.00291 -0.00004 0.00288 2.10545 A59 2.11239 -0.00090 -0.00444 0.00027 -0.00417 2.10822 A60 2.06821 0.00007 0.00152 -0.00023 0.00129 2.06950 A61 2.08608 0.00088 0.00312 -0.00005 0.00307 2.08915 A62 2.09619 0.00050 0.00280 0.00028 0.00308 2.09927 A63 2.10091 -0.00138 -0.00591 -0.00023 -0.00615 2.09476 A64 2.10429 -0.00209 -0.00725 0.00002 -0.00723 2.09706 A65 2.08934 0.00080 0.00265 0.00020 0.00285 2.09219 A66 2.08956 0.00129 0.00459 -0.00022 0.00438 2.09394 A67 2.08304 0.00149 0.00529 0.00002 0.00531 2.08835 A68 2.10100 -0.00149 -0.00628 -0.00014 -0.00642 2.09458 A69 2.09915 0.00001 0.00099 0.00011 0.00111 2.10026 A70 2.10612 0.00014 0.00040 0.00000 0.00040 2.10653 A71 2.08441 -0.00105 -0.00565 0.00025 -0.00539 2.07902 A72 2.09265 0.00091 0.00525 -0.00026 0.00499 2.09764 A73 3.13921 0.00021 0.00306 -0.00571 -0.00264 3.13656 A74 3.14134 0.00001 0.00019 -0.00063 -0.00044 3.14090 D1 -0.01271 0.00029 0.00119 0.01256 0.01374 0.00103 D2 3.06075 0.00075 0.01079 0.01420 0.02497 3.08572 D3 0.00862 -0.00034 -0.00253 -0.01410 -0.01666 -0.00804 D4 3.13673 -0.00013 -0.00425 -0.00234 -0.00658 3.13016 D5 -2.91473 0.00177 0.00366 -0.00136 0.00232 -2.91241 D6 -0.81238 -0.00225 -0.00678 0.00351 -0.00329 -0.81568 D7 1.26663 0.00178 -0.00939 0.00493 -0.00445 1.26218 D8 0.00111 0.00010 -0.00002 0.00397 0.00396 0.00507 D9 3.13473 0.00010 0.00104 0.00114 0.00218 3.13692 D10 -0.00360 -0.00003 -0.00068 -0.00121 -0.00187 -0.00546 D11 -3.13822 -0.00021 -0.00503 -0.00096 -0.00598 3.13899 D12 -0.00394 0.00010 -0.00107 0.00391 0.00281 -0.00113 D13 -3.11568 0.00005 0.00357 -0.00027 0.00332 -3.11236 D14 0.00174 -0.00012 0.00069 -0.00493 -0.00425 -0.00251 D15 -3.13204 -0.00011 -0.00034 -0.00216 -0.00250 -3.13454 D16 0.00496 -0.00002 0.00117 -0.00170 -0.00054 0.00442 D17 3.13998 0.00013 0.00527 -0.00195 0.00332 -3.13989 D18 3.11384 -0.00005 -0.00431 0.00292 -0.00139 3.11245 D19 -0.03432 0.00010 -0.00021 0.00267 0.00247 -0.03185 D20 1.79317 -0.00042 -0.00513 0.00207 -0.00305 1.79012 D21 -0.32949 -0.00001 -0.00111 0.00121 0.00010 -0.32940 D22 -2.40442 0.00032 -0.00131 0.00215 0.00083 -2.40359 D23 -1.31230 -0.00046 0.00075 -0.00311 -0.00235 -1.31465 D24 2.84823 -0.00006 0.00476 -0.00397 0.00080 2.84902 D25 0.77330 0.00027 0.00457 -0.00303 0.00153 0.77483 D26 0.01322 -0.00011 0.00060 -0.00719 -0.00660 0.00662 D27 -3.06339 -0.00045 -0.00840 -0.00859 -0.01701 -3.08040 D28 -0.00664 -0.00018 -0.00264 -0.00382 -0.00646 -0.01310 D29 -3.14103 -0.00003 -0.00147 0.00211 0.00063 -3.14041 D30 1.13176 0.00042 0.00293 0.00262 0.00557 1.13733 D31 -0.99179 0.00416 0.01904 0.00190 0.02095 -0.97084 D32 -3.01745 -0.00349 -0.00125 -0.00957 -0.01084 -3.02829 D33 -3.05220 0.00000 -0.00192 0.00269 0.00079 -3.05142 D34 1.10743 0.00374 0.01418 0.00198 0.01617 1.12360 D35 -0.91823 -0.00390 -0.00611 -0.00950 -0.01562 -0.93385 D36 -0.96636 -0.00016 -0.00416 0.00493 0.00078 -0.96558 D37 -3.08991 0.00358 0.01195 0.00422 0.01617 -3.07375 D38 1.16761 -0.00407 -0.00834 -0.00726 -0.01563 1.15198 D39 -0.15329 0.00164 0.11211 -0.01969 0.09241 -0.06088 D40 3.03006 0.00291 0.12915 -0.02280 0.10639 3.13645 D41 1.89288 0.00183 0.10297 -0.01888 0.08401 1.97689 D42 -1.20695 0.00310 0.12001 -0.02199 0.09799 -1.10896 D43 -2.31069 0.00496 0.12583 -0.01210 0.11374 -2.19695 D44 0.87267 0.00624 0.14287 -0.01521 0.12771 1.00038 D45 0.11437 0.00120 0.00736 -0.01380 -0.00642 0.10795 D46 -3.03602 0.00144 0.01826 -0.01170 0.00657 -3.02944 D47 -1.93525 -0.00047 0.00341 -0.00579 -0.00236 -1.93760 D48 1.19755 -0.00023 0.01431 -0.00369 0.01064 1.20819 D49 2.26460 -0.00075 -0.00718 -0.01605 -0.02326 2.24134 D50 -0.88578 -0.00052 0.00371 -0.01395 -0.01027 -0.89606 D51 -3.12046 0.00005 0.00914 -0.00023 0.00891 -3.11155 D52 -0.02332 0.00042 -0.00893 0.00749 -0.00146 -0.02478 D53 -0.01914 -0.00086 -0.00763 0.00315 -0.00437 -0.02351 D54 3.07800 -0.00049 -0.02570 0.01086 -0.01474 3.06326 D55 0.04279 0.00326 0.01671 0.00988 0.02663 0.06942 D56 -3.11437 -0.00086 -0.00697 -0.00167 -0.00863 -3.12300 D57 -3.05770 0.00469 0.03372 0.00684 0.04064 -3.01706 D58 0.06832 0.00057 0.01005 -0.00471 0.00537 0.07370 D59 3.11985 0.00112 0.01285 0.00745 0.02031 3.14016 D60 -0.05883 0.00029 -0.00182 0.00078 -0.00102 -0.05986 D61 0.02125 0.00079 0.03024 -0.00008 0.03019 0.05145 D62 3.12575 -0.00004 0.01557 -0.00675 0.00886 3.13461 D63 -3.08970 -0.00046 -0.00851 -0.00918 -0.01766 -3.10736 D64 0.10074 -0.00055 0.00406 -0.01027 -0.00619 0.09455 D65 0.08966 0.00035 0.00623 -0.00239 0.00385 0.09351 D66 -3.00308 0.00025 0.01880 -0.00348 0.01531 -2.98776 D67 -0.04051 -0.00056 -0.00330 0.00071 -0.00257 -0.04309 D68 3.04990 -0.00046 -0.01644 0.00183 -0.01459 3.03530 D69 3.08786 -0.00412 -0.02916 -0.00896 -0.03800 3.04987 D70 -0.03784 0.00001 -0.00490 0.00273 -0.00220 -0.04004 D71 0.08172 -0.00018 -0.00281 -0.00064 -0.00344 0.07827 D72 -3.13331 0.00013 0.00725 0.00096 0.00821 -3.12510 D73 -3.05122 -0.00042 -0.01352 -0.00270 -0.01623 -3.06744 D74 0.01694 -0.00011 -0.00346 -0.00111 -0.00457 0.01237 D75 -0.00319 0.00038 0.00351 0.01359 0.01709 0.01390 D76 3.13080 0.00022 0.00221 0.00734 0.00954 3.14034 D77 -3.12991 0.00013 0.00534 0.00059 0.00594 -3.12396 D78 0.00408 -0.00003 0.00405 -0.00566 -0.00161 0.00247 D79 -3.05143 -0.00009 0.00323 -0.00685 -0.00362 -3.05505 D80 0.08982 -0.00010 0.00288 -0.00669 -0.00381 0.08601 D81 0.09819 0.00008 0.00455 -0.00024 0.00431 0.10250 D82 -3.04376 0.00006 0.00420 -0.00008 0.00412 -3.03963 D83 -3.13948 -0.00000 0.00075 -0.00033 0.00042 -3.13906 D84 0.00779 0.00003 0.00260 -0.00076 0.00184 0.00963 D85 0.00247 0.00001 0.00110 -0.00049 0.00060 0.00307 D86 -3.13346 0.00005 0.00294 -0.00092 0.00202 -3.13143 D87 3.14051 -0.00002 -0.00112 0.00006 -0.00105 3.13946 D88 0.00030 -0.00002 -0.00154 0.00040 -0.00115 -0.00085 D89 -0.00142 -0.00004 -0.00145 0.00022 -0.00123 -0.00266 D90 3.14154 -0.00003 -0.00188 0.00055 -0.00133 3.14022 D91 -0.00169 0.00002 0.00004 0.00032 0.00036 -0.00134 D92 -3.14108 0.00002 0.00057 0.00007 0.00063 -3.14045 D93 3.13437 -0.00003 -0.00179 0.00074 -0.00105 3.13332 D94 -0.00502 -0.00002 -0.00126 0.00049 -0.00078 -0.00580 D95 -0.00013 -0.00002 -0.00084 0.00012 -0.00072 -0.00084 D96 -3.14136 -0.00000 -0.00019 0.00015 -0.00004 -3.14141 D97 3.13926 -0.00003 -0.00136 0.00038 -0.00098 3.13828 D98 -0.00198 -0.00000 -0.00071 0.00041 -0.00030 -0.00228 D99 0.00115 -0.00000 0.00049 -0.00039 0.00010 0.00125 D100 3.14140 0.00002 0.00073 -0.00015 0.00057 -3.14121 D101 -3.14079 -0.00002 -0.00017 -0.00042 -0.00058 -3.14137 D102 -0.00054 -0.00001 0.00007 -0.00018 -0.00010 -0.00064 D103 -0.00037 0.00003 0.00067 0.00022 0.00089 0.00052 D104 3.13984 0.00003 0.00109 -0.00012 0.00097 3.14082 D105 -3.14062 0.00001 0.00043 -0.00002 0.00041 -3.14021 D106 -0.00041 0.00001 0.00086 -0.00036 0.00050 0.00009 Item Value Threshold Converged? Maximum Force 0.011164 0.000002 NO RMS Force 0.002215 0.000001 NO Maximum Displacement 0.496521 0.000006 NO RMS Displacement 0.080493 0.000004 NO Predicted change in Energy=-5.881515D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.173050 5.362093 7.714375 2 9 0 -0.308619 7.410365 1.418474 3 9 0 2.921902 10.201968 4.798693 4 8 0 2.702931 5.943937 5.042919 5 1 0 1.755341 5.759537 5.018335 6 7 0 5.172393 6.057510 1.646001 7 7 0 4.934097 8.130620 2.527761 8 7 0 4.747411 7.184354 3.475076 9 7 0 1.878455 7.731120 8.751423 10 7 0 -0.075243 9.132451 15.967668 11 6 0 5.183172 7.403585 1.453633 12 6 0 4.889669 5.959619 2.932091 13 6 0 4.407984 7.546060 4.829059 14 6 0 2.903841 7.334727 5.136013 15 6 0 2.010282 8.121865 4.109422 16 6 0 1.211695 7.412142 3.207321 17 6 0 0.452743 8.111200 2.279905 18 6 0 0.409823 9.508569 2.267970 19 6 0 1.234888 10.191395 3.137360 20 6 0 2.031934 9.516205 4.019052 21 6 0 2.553966 7.854813 6.471732 22 6 0 2.192284 7.130864 7.594742 23 6 0 1.735415 5.505181 9.339367 24 6 0 1.631554 6.846683 9.729881 25 6 0 1.267762 7.316894 11.076196 26 6 0 1.103658 6.425234 12.145663 27 6 0 0.757839 6.889055 13.405187 28 6 0 0.571846 8.262997 13.612502 29 6 0 0.735917 9.164174 12.550628 30 6 0 1.081179 8.689377 11.295882 31 6 0 0.215297 8.745544 14.910297 32 1 0 5.388756 7.863116 0.496542 33 1 0 4.781609 5.051333 3.506260 34 1 0 1.202576 6.329527 3.174253 35 1 0 -0.310091 10.003756 1.617633 36 1 0 2.574391 8.931097 6.605059 37 1 0 1.569943 4.620087 9.938116 38 1 0 1.250613 5.359811 12.007641 39 1 0 0.633456 6.194547 14.228362 40 1 0 0.591834 10.226462 12.713653 41 1 0 1.209505 9.378194 10.468816 42 1 0 4.675425 8.590999 4.968160 43 1 0 4.982519 6.926929 5.521875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.070535 0.000000 3 F 5.699681 5.445658 0.000000 4 O 2.784959 4.935225 4.270646 0.000000 5 H 2.757004 4.465889 4.598293 0.965678 0.000000 6 N 6.804765 5.650087 5.672804 4.201213 4.810164 7 N 6.495313 5.406973 3.673764 4.010699 4.682893 8 N 5.283903 5.462979 3.767019 2.859487 3.655713 9 N 2.602795 7.658872 4.776813 4.198426 4.223534 10 N 9.348116 14.652614 11.613473 11.714735 11.602391 11 C 7.240540 5.491908 4.912608 4.600559 5.211528 12 C 5.532386 5.605167 5.035259 3.039352 3.770472 13 C 4.253198 5.822100 3.043552 2.349413 3.203749 14 C 3.327656 4.913829 2.887071 1.408307 1.952978 15 C 4.542964 3.622808 2.373388 2.468714 2.543956 16 C 5.043852 2.347623 3.638735 2.783672 2.511260 17 C 6.328547 1.346442 4.100286 4.170686 3.837458 18 C 7.068632 2.374924 3.632616 5.066092 4.840472 19 C 6.719477 3.615399 2.367732 4.881311 4.842551 20 C 5.561652 4.083597 1.367535 3.776194 3.897131 21 C 2.811211 5.824718 2.905782 2.390636 2.672142 22 C 1.772916 6.669252 4.216860 2.860307 2.951157 23 C 1.688964 8.399307 6.639675 4.425841 4.328558 24 C 2.561150 8.553449 6.102422 4.891872 4.836928 25 C 3.992822 9.785975 7.104003 6.351783 6.273816 26 C 4.680831 10.864511 8.458587 7.296458 7.187952 27 C 6.059684 12.045346 9.472607 8.637370 8.521156 28 C 6.765131 12.255468 9.325535 9.130022 9.029267 29 C 6.317477 11.317763 8.120840 8.402664 8.328638 30 C 5.009011 10.056371 6.920235 7.019050 6.960319 31 C 8.189128 13.567847 10.568415 10.554736 10.446955 32 H 8.288123 5.789216 5.483074 5.618402 6.170361 33 H 4.960785 5.986176 5.626538 2.734770 3.456331 34 H 4.742411 2.556302 4.537696 2.427273 2.007754 35 H 8.054893 2.601028 4.539186 6.106801 5.817576 36 H 3.758916 6.125769 2.235807 3.373415 3.639688 37 H 2.420606 9.159636 7.707065 5.196075 5.053410 38 H 4.391244 10.898001 8.843564 7.138472 7.018898 39 H 6.745025 12.901897 10.498336 9.419018 9.288297 40 H 7.152280 11.675714 8.250843 9.035315 8.973577 41 H 4.964315 9.385400 5.980066 6.592783 6.565086 42 H 4.922338 6.231762 2.387212 3.302008 4.067750 43 H 3.892157 6.713252 3.936371 2.528279 3.468578 6 7 8 9 10 6 N 0.000000 7 N 2.265408 0.000000 8 N 2.189955 1.351916 0.000000 9 N 8.008621 6.944819 6.030729 0.000000 10 N 15.559662 14.378048 13.532107 7.606239 0.000000 11 C 1.359794 1.320746 2.079467 8.017865 15.533741 12 C 1.320433 2.208779 1.347237 6.787507 14.305366 13 C 3.596104 2.431970 1.441982 4.670942 12.111341 14 C 4.354055 3.399759 2.485975 3.778854 11.376797 15 C 4.508764 3.324217 2.961958 4.660282 12.082578 16 C 4.467649 3.851531 3.553149 5.593154 12.939943 17 C 5.185998 4.488245 4.553202 6.637594 13.735960 18 C 5.914282 4.736590 5.066927 6.881233 13.713442 19 C 5.900602 4.278148 4.636180 6.163184 12.940426 20 C 5.239888 3.544904 3.620394 5.060179 12.139064 21 C 5.777035 4.614758 3.773679 2.380884 9.935689 22 C 6.739485 5.847337 4.848008 1.340413 8.902467 23 C 8.444274 7.970099 6.803062 2.306718 7.769810 24 C 8.860556 8.026570 6.996083 1.341853 6.859146 25 C 10.284005 9.337018 8.360774 2.439077 5.387617 26 C 11.266443 10.492123 9.435692 3.718403 4.829757 27 C 12.588018 11.717551 10.705652 4.860285 3.506161 28 C 13.008703 11.912944 11.016633 5.061641 2.592583 29 C 12.175573 10.915623 10.118173 4.218175 3.512143 30 C 10.806709 9.593599 8.767631 2.833404 4.833137 31 C 14.413183 13.265458 12.399259 6.459634 1.162818 32 H 2.151344 2.098600 3.121491 8.971214 16.456677 33 H 2.150736 3.234613 2.133523 6.566680 13.983248 34 H 4.262510 4.193583 3.658836 5.790173 13.159053 35 H 6.755095 5.642559 6.080909 7.800357 14.378381 36 H 6.292803 4.778424 4.191649 2.555611 9.732397 37 H 9.154398 8.863111 7.644779 3.343942 7.708669 38 H 11.100933 10.541042 9.400065 4.076794 5.627835 39 H 13.376716 12.615386 11.555843 5.823053 3.486936 40 H 12.682847 11.269437 10.577076 4.856068 3.497208 41 H 10.226117 8.859423 8.138925 2.471798 5.652287 42 H 4.207408 2.496879 2.052591 4.782835 11.993798 43 H 3.976724 3.227373 2.076277 4.551035 11.813547 11 12 13 14 15 11 C 0.000000 12 C 2.087348 0.000000 13 C 3.466225 2.519386 0.000000 14 C 4.331283 3.269817 1.549622 0.000000 15 C 4.199568 3.788441 2.568736 1.572235 0.000000 16 C 4.341443 3.963971 3.586674 2.566944 1.398297 17 C 4.853906 4.974029 4.739357 3.842934 2.402743 18 C 5.280053 5.753705 5.137695 4.378514 2.806308 19 C 5.118180 5.595309 4.464099 3.865303 2.414352 20 C 4.579830 4.690143 3.191112 2.601282 1.397434 21 C 5.683101 4.645032 2.496214 1.475482 2.438732 22 C 6.836154 5.512532 3.568013 2.567727 3.628038 23 C 8.813386 7.156048 5.625895 4.730819 5.854478 24 C 9.023326 7.590266 5.675892 4.791715 5.775732 25 C 10.389016 9.015922 6.995729 6.161400 7.052322 26 C 11.485605 9.971990 8.106018 7.294041 8.263274 27 C 12.754919 11.296973 9.343724 8.554717 9.460427 28 C 13.032306 11.748205 9.611390 8.840291 9.612364 29 C 12.083917 10.956235 8.702011 7.938721 8.600254 30 C 10.740087 9.586927 7.361699 6.565148 7.268460 31 C 14.407027 13.156311 10.984022 10.235004 10.966760 32 H 1.081414 3.131180 4.453441 5.289488 4.953174 33 H 3.147637 1.079967 2.848343 3.375795 4.179979 34 H 4.467580 3.713506 3.806964 2.784463 2.177018 35 H 6.079780 6.717169 6.213997 5.461875 3.890329 36 H 5.972958 5.261263 2.904233 2.194318 2.683520 37 H 9.632742 7.867611 6.535920 5.675275 6.813957 38 H 11.446795 9.796331 8.141297 7.338442 8.401661 39 H 13.614529 12.073785 10.218637 9.440629 10.392457 40 H 12.483472 11.504621 9.160479 8.433751 8.970737 41 H 10.048016 9.057178 6.737495 5.956955 6.531576 42 H 3.744284 3.334013 1.087553 2.178280 2.839102 43 H 4.100982 2.766096 1.092432 2.153158 3.501012 16 17 18 19 20 16 C 0.000000 17 C 1.387368 0.000000 18 C 2.433184 1.398079 0.000000 19 C 2.780229 2.382055 1.379427 0.000000 20 C 2.399746 2.737246 2.386963 1.366948 0.000000 21 C 3.557249 4.695986 5.000387 4.279909 3.008052 22 C 4.504457 5.677548 6.099602 5.491057 4.301293 23 C 6.443041 7.633649 8.233406 7.789482 6.669482 24 C 6.560473 7.647924 8.016133 7.403093 6.316662 25 C 7.869650 8.869606 9.117255 8.443278 7.431299 26 C 8.993310 10.029923 10.370978 9.764770 8.744004 27 C 10.221353 11.196366 11.446421 10.796356 9.829789 28 C 10.459500 11.334239 11.413856 10.671783 9.784511 29 C 9.518054 10.328441 10.293590 9.482288 8.636630 30 C 8.189821 9.056327 9.089829 8.297058 7.385109 31 C 11.820761 12.648540 12.666825 11.905129 11.068572 32 H 4.999954 5.254155 5.534911 5.445128 5.138972 33 H 4.290347 5.441123 6.364969 6.255841 5.268658 34 H 1.083159 2.129899 3.399429 3.862179 3.399477 35 H 3.399913 2.145295 1.089232 2.175256 3.389632 36 H 3.963431 4.886776 4.881513 3.925246 2.706297 37 H 7.295718 8.490241 9.169202 8.797841 7.695500 38 H 9.036548 10.140788 10.619808 10.100809 9.039006 39 H 11.103163 12.102555 12.413047 11.804527 10.826780 40 H 9.933527 10.646914 10.471905 9.597924 8.841631 41 H 7.522942 8.320830 8.240774 7.376462 6.503451 42 H 4.060502 5.028714 5.131113 4.213121 2.957170 43 H 4.451034 5.694887 6.177565 5.512476 4.203424 21 22 23 24 25 21 C 0.000000 22 C 1.384221 0.000000 23 C 3.796595 2.428023 0.000000 24 C 3.533088 2.225758 1.401041 0.000000 25 C 4.810901 3.606919 2.552955 1.471736 0.000000 26 C 6.028316 4.732220 3.020085 2.508445 1.402052 27 C 7.227141 5.989772 4.404731 3.777968 2.422244 28 C 7.421995 6.334112 5.217195 4.266576 2.795042 29 C 6.478635 5.551231 4.969852 3.758928 2.422654 30 C 5.112536 4.166768 3.794085 2.480079 1.402421 31 C 8.801827 7.748097 6.621629 5.696328 4.224814 32 H 6.613546 7.819083 9.854051 10.020192 11.367058 33 H 4.649291 5.267327 6.596243 7.202749 8.647764 34 H 3.876354 4.600259 6.242764 6.589972 7.963658 35 H 6.031837 7.088105 9.167686 8.918838 9.958577 36 H 1.084704 2.089573 4.462872 3.872756 4.929908 37 H 4.842269 3.490374 1.081328 2.237160 2.942670 38 H 6.210479 4.847376 2.715851 2.746651 2.167501 39 H 8.161505 6.878339 5.058835 4.653796 3.405607 40 H 6.959617 6.192529 5.914734 4.626751 3.406425 41 H 4.483854 3.778445 4.068472 2.670711 2.149712 42 H 2.702459 3.898322 6.105194 5.914540 7.109403 43 H 2.767863 3.481922 5.209443 5.379844 6.693428 26 27 28 29 30 26 C 0.000000 27 C 1.386045 0.000000 28 C 2.410770 1.401887 0.000000 29 C 2.793031 2.430414 1.402360 0.000000 30 C 2.418466 2.791930 2.409968 1.385289 0.000000 31 C 3.717018 2.450767 1.429773 2.452413 3.717109 32 H 12.495263 13.748719 13.978230 12.986249 11.656057 33 H 9.489690 10.842357 11.409339 10.727706 9.359848 34 H 8.972466 10.255870 10.634527 9.806600 8.458397 35 H 11.209101 12.238802 12.152569 11.014964 9.865685 36 H 6.256253 7.328815 7.318524 6.227689 4.928684 37 H 2.889506 4.222358 5.269545 5.307499 4.317585 38 H 1.084330 2.129448 3.385970 3.877232 3.409006 39 H 2.147543 1.084173 2.159066 3.412327 3.876090 40 H 3.877359 3.412339 2.159519 1.084340 2.147595 41 H 3.397499 3.875834 3.396033 2.145702 1.083963 42 H 8.304494 9.456612 9.574528 8.563999 7.277936 43 H 7.692323 8.944046 9.311142 8.511303 7.187895 31 32 33 34 35 31 C 0.000000 32 H 15.339481 0.000000 33 H 12.827722 4.163310 0.000000 34 H 12.022752 5.200589 3.814903 0.000000 35 H 13.362412 6.189995 7.349750 4.267457 0.000000 36 H 8.635781 6.809935 5.433869 4.518902 5.860483 37 H 6.601291 10.688493 7.202051 6.986199 10.087064 38 H 4.578261 12.485838 9.210677 8.886585 11.487136 39 H 2.673477 14.627368 11.553250 11.069573 13.207228 40 H 2.675844 13.336179 11.362758 10.322755 11.134844 41 H 4.595155 10.918234 8.941970 7.906014 9.002441 42 H 10.897830 4.586286 3.831144 4.515865 6.170679 43 H 10.685328 5.127908 2.760602 4.489564 7.260971 36 37 38 39 40 36 H 0.000000 37 H 5.541028 0.000000 38 H 6.610171 2.220833 0.000000 39 H 8.328907 4.664992 2.451381 0.000000 40 H 6.551597 6.331804 4.961526 4.307252 0.000000 41 H 4.122065 4.801160 4.303147 4.960003 2.477978 42 H 2.685042 7.079027 8.469015 10.384212 8.907476 43 H 3.314975 6.039071 7.645138 9.759798 9.049128 41 42 43 41 H 0.000000 42 H 6.549007 0.000000 43 H 6.687044 1.780460 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): 0.3157183 0.0582516 0.0551130 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 2800.5418678666 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-83015.chk" B after Tr= 0.033192 -0.009756 0.004467 Rot= 0.999999 0.000067 -0.000132 -0.001449 Ang= 0.17 deg. B after Tr= 0.022241 -0.020245 0.010051 Rot= 0.999999 0.000594 -0.000340 -0.000762 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= 37361523. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1262. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 1721 222. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1262. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 2182 1847. Error on total polarization charges = 0.00819 SCF Done: E(RAPF) = -1753.54006899 A.U. after 12 cycles NFock= 12 Conv=0.87D-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 -0.000481917 -0.000413649 -0.000216900 2 9 0.000173111 0.000445750 0.000350448 3 9 0.000563717 -0.001015485 0.001046070 4 8 0.001245676 -0.000595139 -0.000427844 5 1 -0.001297199 0.000118668 -0.000435157 6 7 -0.000406780 0.000726741 0.000612517 7 7 -0.000449815 -0.000710091 -0.000366545 8 7 -0.000077188 0.000458339 0.001412125 9 7 -0.000290686 -0.000466313 0.000587383 10 7 0.000111438 0.000046098 -0.000401006 11 6 0.000599985 0.000172594 -0.000827798 12 6 0.000246865 -0.000197417 -0.000392152 13 6 -0.000291502 -0.000049930 -0.000716880 14 6 -0.000194558 0.000937281 -0.000774105 15 6 0.000587478 0.000274303 0.000919565 16 6 -0.000485454 -0.000084401 0.000412144 17 6 -0.000219957 0.000113162 -0.000375653 18 6 0.000120183 -0.000328894 -0.000079063 19 6 -0.000493056 -0.000595288 -0.000151162 20 6 0.000550408 -0.000731004 -0.000508325 21 6 -0.000030421 0.000517800 0.000418549 22 6 0.000697831 0.000545186 -0.000367862 23 6 0.000508651 0.000001499 0.000673379 24 6 -0.000446198 0.000332310 -0.000327904 25 6 0.000048292 -0.000236016 -0.000138738 26 6 -0.000084298 0.000584462 0.000019335 27 6 0.000072379 0.000289824 -0.000431418 28 6 -0.000055612 0.000327150 0.000152934 29 6 0.000097715 -0.000685679 -0.000074928 30 6 0.000032452 -0.000101869 0.000031642 31 6 -0.000191182 -0.000185385 0.000704736 32 1 0.000055049 0.000061843 -0.000211165 33 1 -0.000084191 -0.000217894 0.000020299 34 1 0.000181799 -0.000096019 -0.000320627 35 1 -0.000032779 0.000050100 -0.000049655 36 1 -0.000152834 0.000416717 -0.000262217 37 1 -0.000050778 0.000013532 0.000220321 38 1 0.000079894 -0.000237137 -0.000108445 39 1 -0.000047505 0.000010888 0.000236095 40 1 -0.000049995 0.000127985 0.000160512 41 1 0.000070552 -0.000043248 -0.000224035 42 1 -0.000148019 0.000590539 -0.000146467 43 1 0.000018451 -0.000171914 0.000357998 ------------------------------------------------------------------- Cartesian Forces: Max 0.001412125 RMS 0.000440985 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002955620 RMS 0.000498212 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= -2.30D-04 DEPred=-5.88D-04 R= 3.92D-01 Trust test= 3.92D-01 RLast= 1.66D-01 DXMaxT set to 2.52D-01 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00894 0.01121 0.01135 0.01177 Eigenvalues --- 0.01411 0.01512 0.01550 0.01614 0.01688 Eigenvalues --- 0.01692 0.01734 0.01784 0.01820 0.01951 Eigenvalues --- 0.02032 0.02067 0.02067 0.02096 0.02129 Eigenvalues --- 0.02137 0.02171 0.02172 0.02176 0.02203 Eigenvalues --- 0.02203 0.02206 0.02217 0.02250 0.02259 Eigenvalues --- 0.02275 0.02314 0.02449 0.02460 0.02510 Eigenvalues --- 0.02548 0.03240 0.04375 0.05490 0.06576 Eigenvalues --- 0.07221 0.07615 0.09458 0.12083 0.12919 Eigenvalues --- 0.15980 0.15996 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16007 0.16011 0.16172 Eigenvalues --- 0.16321 0.17160 0.19713 0.22002 0.22138 Eigenvalues --- 0.22237 0.22983 0.23469 0.23606 0.23683 Eigenvalues --- 0.23866 0.24086 0.24689 0.24962 0.24970 Eigenvalues --- 0.24987 0.24998 0.24999 0.25000 0.25342 Eigenvalues --- 0.26337 0.26810 0.27616 0.28040 0.34311 Eigenvalues --- 0.34355 0.34948 0.34950 0.35073 0.35295 Eigenvalues --- 0.35351 0.35367 0.35434 0.35506 0.35524 Eigenvalues --- 0.35650 0.35787 0.35807 0.35903 0.38464 Eigenvalues --- 0.39726 0.40986 0.41585 0.42204 0.42351 Eigenvalues --- 0.43787 0.44116 0.44865 0.45356 0.45594 Eigenvalues --- 0.46498 0.46600 0.46635 0.47340 0.48146 Eigenvalues --- 0.48326 0.50033 0.51533 0.52029 0.52343 Eigenvalues --- 0.53810 0.53980 0.54295 0.55556 0.57228 Eigenvalues --- 0.59468 0.63279 1.26318 RFO step: Lambda=-1.27459727D-04 EMin= 2.29855310D-03 Quartic linear search produced a step of -0.26394. Iteration 1 RMS(Cart)= 0.02061393 RMS(Int)= 0.00008670 Iteration 2 RMS(Cart)= 0.00015954 RMS(Int)= 0.00000431 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000431 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35033 0.00058 0.00184 -0.00123 0.00061 3.35094 R2 3.19168 0.00067 0.00276 -0.00223 0.00053 3.19221 R3 2.54441 -0.00055 -0.00162 0.00151 -0.00011 2.54430 R4 2.58427 0.00045 -0.00289 0.00465 0.00176 2.58603 R5 1.82487 0.00126 0.00081 0.00069 0.00150 1.82637 R6 2.66131 0.00054 0.00198 -0.00233 -0.00035 2.66096 R7 2.56964 -0.00030 0.00000 -0.00049 -0.00048 2.56916 R8 2.49526 0.00002 -0.00035 -0.00005 -0.00040 2.49486 R9 2.55475 0.00047 0.00071 -0.00078 -0.00007 2.55468 R10 2.49585 0.00005 -0.00020 0.00031 0.00011 2.49596 R11 2.54591 0.00024 0.00048 0.00000 0.00048 2.54639 R12 2.72495 -0.00033 -0.00068 0.00026 -0.00042 2.72453 R13 2.53301 0.00032 -0.00113 0.00207 0.00094 2.53395 R14 2.53574 -0.00043 0.00105 -0.00195 -0.00090 2.53484 R15 2.19741 -0.00038 -0.00007 -0.00014 -0.00021 2.19720 R16 2.04358 0.00022 0.00019 0.00007 0.00027 2.04384 R17 2.04084 0.00020 0.00020 0.00014 0.00034 2.04118 R18 2.92836 -0.00037 -0.00093 0.00070 -0.00023 2.92813 R19 2.05518 0.00051 0.00039 0.00036 0.00075 2.05593 R20 2.06440 0.00034 0.00029 0.00044 0.00073 2.06513 R21 2.97109 -0.00234 -0.00024 -0.00558 -0.00581 2.96528 R22 2.78826 0.00093 -0.00012 0.00187 0.00175 2.79000 R23 2.64240 0.00019 -0.00016 0.00069 0.00054 2.64294 R24 2.64077 -0.00232 -0.00032 -0.00298 -0.00330 2.63746 R25 2.62175 0.00024 0.00029 -0.00001 0.00028 2.62203 R26 2.04687 0.00010 0.00015 -0.00001 0.00015 2.04702 R27 2.64199 -0.00031 0.00113 -0.00234 -0.00121 2.64078 R28 2.60674 -0.00005 -0.00257 0.00344 0.00087 2.60761 R29 2.05835 0.00007 -0.00015 0.00037 0.00022 2.05857 R30 2.58316 0.00007 -0.00136 0.00197 0.00060 2.58376 R31 2.61580 0.00044 0.00083 -0.00049 0.00035 2.61614 R32 2.04979 0.00038 0.00015 0.00048 0.00063 2.05042 R33 2.64758 -0.00015 -0.00188 0.00234 0.00045 2.64804 R34 2.04341 0.00012 0.00002 0.00025 0.00027 2.04368 R35 2.78118 -0.00012 0.00004 -0.00029 -0.00024 2.78093 R36 2.64949 -0.00023 -0.00006 -0.00034 -0.00040 2.64910 R37 2.65019 -0.00024 0.00014 -0.00073 -0.00060 2.64959 R38 2.61925 0.00010 -0.00026 0.00065 0.00039 2.61964 R39 2.04909 0.00026 0.00027 0.00021 0.00048 2.04957 R40 2.64918 -0.00022 0.00016 -0.00070 -0.00054 2.64864 R41 2.04879 0.00018 0.00019 0.00015 0.00034 2.04913 R42 2.65008 -0.00016 -0.00004 -0.00027 -0.00031 2.64977 R43 2.70188 0.00025 -0.00009 0.00067 0.00059 2.70246 R44 2.61782 0.00020 -0.00013 0.00065 0.00052 2.61834 R45 2.04911 0.00016 0.00021 0.00005 0.00026 2.04937 R46 2.04839 0.00015 0.00008 0.00027 0.00035 2.04874 A1 1.55401 0.00013 -0.00061 0.00158 0.00097 1.55498 A2 1.90737 -0.00062 -0.00181 -0.00082 -0.00262 1.90474 A3 1.78531 0.00074 0.00141 -0.00119 0.00022 1.78554 A4 1.78300 0.00074 0.00156 -0.00128 0.00028 1.78328 A5 1.91697 -0.00059 -0.00110 0.00063 -0.00047 1.91650 A6 2.11167 0.00011 -0.00024 0.00002 -0.00021 2.11146 A7 2.25406 0.00048 0.00128 -0.00065 0.00064 2.25470 A8 1.95752 0.00058 0.00009 0.00165 0.00173 1.95925 A9 2.01349 -0.00078 -0.00169 0.00154 -0.00015 2.01334 A10 2.15000 0.00035 0.00070 -0.00069 0.00001 2.15001 A11 2.11965 0.00043 0.00100 -0.00082 0.00017 2.11983 A12 1.92599 -0.00011 -0.00018 0.00031 0.00012 1.92611 A13 2.21630 -0.00003 0.00017 -0.00094 -0.00077 2.21553 A14 2.14090 0.00014 0.00002 0.00064 0.00066 2.14155 A15 1.96088 0.00026 0.00056 0.00025 0.00081 1.96169 A16 1.87887 -0.00016 -0.00034 -0.00158 -0.00192 1.87695 A17 1.90661 0.00014 0.00101 0.00054 0.00155 1.90816 A18 1.92239 -0.00027 -0.00056 -0.00155 -0.00211 1.92028 A19 1.88344 -0.00012 -0.00058 0.00108 0.00050 1.88393 A20 1.91144 0.00016 -0.00009 0.00132 0.00123 1.91267 A21 1.83388 0.00029 0.00046 0.00256 0.00303 1.83691 A22 1.95000 -0.00004 -0.00080 0.00162 0.00083 1.95083 A23 1.95424 0.00079 0.00151 0.00395 0.00546 1.95970 A24 1.93269 -0.00037 -0.00168 -0.00143 -0.00313 1.92956 A25 1.94058 -0.00024 0.00135 -0.00315 -0.00182 1.93876 A26 1.85445 -0.00042 -0.00085 -0.00353 -0.00440 1.85005 A27 2.08486 0.00222 0.00130 0.00412 0.00542 2.09028 A28 2.13289 -0.00296 -0.00318 -0.00303 -0.00621 2.12668 A29 2.06413 0.00073 0.00176 -0.00102 0.00075 2.06488 A30 2.08052 -0.00057 0.00075 -0.00237 -0.00161 2.07892 A31 2.13153 0.00041 -0.00070 0.00245 0.00175 2.13328 A32 2.06986 0.00015 -0.00024 -0.00014 -0.00039 2.06948 A33 2.06546 0.00026 0.00067 -0.00026 0.00041 2.06587 A34 2.09142 -0.00020 0.00024 -0.00123 -0.00100 2.09042 A35 2.12483 -0.00006 -0.00088 0.00134 0.00047 2.12530 A36 2.06123 -0.00006 -0.00338 0.00473 0.00134 2.06258 A37 2.07120 0.00005 0.00194 -0.00275 -0.00080 2.07039 A38 2.14907 0.00001 0.00136 -0.00202 -0.00066 2.14841 A39 2.10688 -0.00006 0.00722 -0.01007 -0.00286 2.10402 A40 2.06413 -0.00190 0.00148 -0.00648 -0.00500 2.05913 A41 2.09381 0.00189 0.00422 -0.00081 0.00340 2.09721 A42 2.12413 0.00002 -0.00567 0.00762 0.00194 2.12607 A43 2.22945 0.00160 0.00130 0.00240 0.00370 2.23315 A44 2.04492 -0.00106 -0.00015 -0.00308 -0.00323 2.04169 A45 2.00881 -0.00054 -0.00115 0.00067 -0.00048 2.00833 A46 1.96709 -0.00062 0.00005 -0.00194 -0.00190 1.96519 A47 2.18874 0.00114 0.00030 0.00235 0.00265 2.19138 A48 2.12593 -0.00052 -0.00032 -0.00022 -0.00055 2.12538 A49 1.94819 -0.00017 -0.00026 -0.00025 -0.00052 1.94768 A50 2.09792 0.00028 0.00027 0.00087 0.00115 2.09907 A51 2.23707 -0.00011 -0.00005 -0.00063 -0.00067 2.23639 A52 1.99788 0.00008 0.00073 -0.00100 -0.00027 1.99761 A53 2.09664 -0.00018 -0.00110 0.00112 0.00001 2.09665 A54 2.18857 0.00010 0.00039 -0.00009 0.00029 2.18886 A55 2.12178 0.00032 0.00028 0.00083 0.00111 2.12289 A56 2.08158 -0.00013 0.00012 -0.00065 -0.00053 2.08105 A57 2.07983 -0.00019 -0.00040 -0.00018 -0.00058 2.07925 A58 2.10545 0.00013 0.00026 0.00012 0.00038 2.10583 A59 2.10822 -0.00015 -0.00045 -0.00008 -0.00054 2.10768 A60 2.06950 0.00002 0.00019 -0.00003 0.00016 2.06966 A61 2.08915 0.00018 0.00028 0.00023 0.00051 2.08966 A62 2.09927 0.00008 0.00017 0.00038 0.00055 2.09982 A63 2.09476 -0.00026 -0.00045 -0.00061 -0.00106 2.09370 A64 2.09706 -0.00038 -0.00063 -0.00051 -0.00114 2.09592 A65 2.09219 0.00007 0.00018 0.00013 0.00031 2.09250 A66 2.09394 0.00031 0.00045 0.00038 0.00083 2.09477 A67 2.08835 0.00027 0.00045 0.00041 0.00086 2.08922 A68 2.09458 -0.00028 -0.00051 -0.00060 -0.00111 2.09347 A69 2.10026 0.00001 0.00006 0.00019 0.00024 2.10050 A70 2.10653 -0.00001 0.00003 -0.00007 -0.00004 2.10649 A71 2.07902 -0.00018 -0.00055 -0.00022 -0.00078 2.07824 A72 2.09764 0.00019 0.00052 0.00029 0.00081 2.09845 A73 3.13656 0.00040 0.00177 0.01167 0.01344 3.15001 A74 3.14090 0.00003 0.00018 0.00087 0.00106 3.14196 D1 0.00103 -0.00029 -0.00321 -0.00520 -0.00841 -0.00738 D2 3.08572 -0.00018 -0.00281 -0.00141 -0.00422 3.08150 D3 -0.00804 0.00032 0.00351 0.00545 0.00897 0.00093 D4 3.13016 0.00007 0.00025 0.00225 0.00250 3.13266 D5 -2.91241 0.00045 0.00067 0.01028 0.01096 -2.90145 D6 -0.81568 0.00016 -0.00150 0.01101 0.00951 -0.80617 D7 1.26218 0.00013 -0.00211 0.01030 0.00818 1.27036 D8 0.00507 -0.00019 -0.00105 -0.00294 -0.00400 0.00107 D9 3.13692 0.00001 -0.00021 0.00088 0.00066 3.13758 D10 -0.00546 0.00007 0.00025 0.00102 0.00127 -0.00419 D11 3.13899 0.00001 -0.00018 0.00001 -0.00017 3.13882 D12 -0.00113 -0.00015 -0.00112 -0.00266 -0.00378 -0.00490 D13 -3.11236 -0.00011 0.00038 -0.00282 -0.00244 -3.11480 D14 -0.00251 0.00021 0.00136 0.00352 0.00489 0.00238 D15 -3.13454 0.00003 0.00054 -0.00023 0.00031 -3.13423 D16 0.00442 0.00005 0.00055 0.00106 0.00161 0.00604 D17 -3.13989 0.00011 0.00097 0.00201 0.00299 -3.13690 D18 3.11245 -0.00001 -0.00114 0.00126 0.00012 3.11257 D19 -0.03185 0.00005 -0.00073 0.00221 0.00149 -0.03037 D20 1.79012 -0.00021 -0.00099 -0.00389 -0.00488 1.78524 D21 -0.32940 0.00008 -0.00042 -0.00104 -0.00146 -0.33085 D22 -2.40359 -0.00010 -0.00068 -0.00201 -0.00269 -2.40628 D23 -1.31465 -0.00013 0.00088 -0.00411 -0.00323 -1.31788 D24 2.84902 0.00015 0.00146 -0.00127 0.00019 2.84921 D25 0.77483 -0.00003 0.00120 -0.00224 -0.00104 0.77379 D26 0.00662 0.00018 0.00195 0.00344 0.00539 0.01201 D27 -3.08040 0.00001 0.00155 -0.00029 0.00126 -3.07914 D28 -0.01310 0.00007 0.00078 0.00081 0.00158 -0.01152 D29 -3.14041 -0.00004 -0.00068 -0.00092 -0.00160 3.14118 D30 1.13733 -0.00020 -0.00044 0.00127 0.00083 1.13815 D31 -0.97084 -0.00012 0.00114 -0.00144 -0.00030 -0.97113 D32 -3.02829 0.00080 0.00242 0.00587 0.00829 -3.02000 D33 -3.05142 -0.00041 -0.00088 -0.00163 -0.00251 -3.05393 D34 1.12360 -0.00034 0.00070 -0.00434 -0.00364 1.11997 D35 -0.93385 0.00058 0.00198 0.00297 0.00495 -0.92890 D36 -0.96558 -0.00045 -0.00166 -0.00028 -0.00194 -0.96752 D37 -3.07375 -0.00038 -0.00008 -0.00298 -0.00306 -3.07681 D38 1.15198 0.00054 0.00120 0.00433 0.00552 1.15751 D39 -0.06088 0.00025 0.01488 0.00359 0.01847 -0.04241 D40 3.13645 0.00029 0.01715 0.00237 0.01953 -3.12721 D41 1.97689 0.00035 0.01389 0.00688 0.02076 1.99766 D42 -1.10896 0.00039 0.01617 0.00565 0.02182 -1.08714 D43 -2.19695 -0.00042 0.01405 0.00009 0.01414 -2.18281 D44 1.00038 -0.00038 0.01633 -0.00114 0.01520 1.01558 D45 0.10795 0.00030 0.00427 0.00148 0.00576 0.11371 D46 -3.02944 0.00035 0.00466 0.00422 0.00888 -3.02056 D47 -1.93760 -0.00040 0.00182 -0.00222 -0.00039 -1.93799 D48 1.20819 -0.00036 0.00220 0.00053 0.00274 1.21092 D49 2.24134 0.00045 0.00362 0.00351 0.00713 2.24847 D50 -0.89606 0.00050 0.00401 0.00625 0.01026 -0.88580 D51 -3.11155 0.00013 0.00085 0.00162 0.00247 -3.10908 D52 -0.02478 -0.00006 -0.00274 0.00014 -0.00260 -0.02739 D53 -0.02351 -0.00003 -0.00152 0.00272 0.00122 -0.02228 D54 3.06326 -0.00022 -0.00511 0.00125 -0.00385 3.05941 D55 0.06942 -0.00025 -0.00118 -0.00760 -0.00876 0.06066 D56 -3.12300 0.00008 -0.00016 -0.00017 -0.00033 -3.12333 D57 -3.01706 -0.00025 0.00109 -0.00897 -0.00787 -3.02493 D58 0.07370 0.00007 0.00210 -0.00154 0.00057 0.07427 D59 3.14016 0.00001 -0.00086 0.00258 0.00173 -3.14130 D60 -0.05986 0.00000 -0.00037 -0.00038 -0.00074 -0.06060 D61 0.05145 0.00018 0.00262 0.00392 0.00655 0.05799 D62 3.13461 0.00017 0.00312 0.00096 0.00407 3.13869 D63 -3.10736 -0.00004 0.00168 -0.00551 -0.00383 -3.11119 D64 0.09455 -0.00000 0.00306 -0.00473 -0.00167 0.09288 D65 0.09351 -0.00004 0.00117 -0.00254 -0.00137 0.09214 D66 -2.98776 -0.00000 0.00254 -0.00175 0.00079 -2.98698 D67 -0.04309 0.00006 -0.00048 0.00360 0.00313 -0.03996 D68 3.03530 0.00003 -0.00190 0.00277 0.00086 3.03617 D69 3.04987 0.00014 -0.00018 0.00575 0.00559 3.05546 D70 -0.04004 -0.00008 -0.00114 -0.00165 -0.00279 -0.04283 D71 0.07827 0.00001 -0.00008 0.00050 0.00043 0.07870 D72 -3.12510 0.00014 0.00037 0.00458 0.00495 -3.12015 D73 -3.06744 -0.00003 -0.00045 -0.00220 -0.00265 -3.07010 D74 0.01237 0.00009 -0.00001 0.00188 0.00187 0.01424 D75 0.01390 -0.00029 -0.00328 -0.00487 -0.00815 0.00576 D76 3.14034 -0.00018 -0.00174 -0.00303 -0.00477 3.13556 D77 -3.12396 -0.00003 0.00030 -0.00135 -0.00105 -3.12501 D78 0.00247 0.00008 0.00184 0.00049 0.00233 0.00480 D79 -3.05505 0.00005 0.00209 -0.00137 0.00071 -3.05433 D80 0.08601 0.00004 0.00201 -0.00169 0.00033 0.08633 D81 0.10250 -0.00007 0.00046 -0.00329 -0.00284 0.09966 D82 -3.03963 -0.00008 0.00038 -0.00361 -0.00323 -3.04286 D83 -3.13906 0.00000 0.00015 -0.00014 0.00001 -3.13905 D84 0.00963 0.00001 0.00042 -0.00023 0.00019 0.00982 D85 0.00307 0.00001 0.00022 0.00017 0.00040 0.00347 D86 -3.13143 0.00002 0.00050 0.00008 0.00058 -3.13085 D87 3.13946 -0.00000 -0.00011 0.00002 -0.00009 3.13937 D88 -0.00085 -0.00000 -0.00024 0.00022 -0.00002 -0.00088 D89 -0.00266 -0.00001 -0.00018 -0.00028 -0.00047 -0.00312 D90 3.14022 -0.00001 -0.00031 -0.00009 -0.00040 3.13981 D91 -0.00134 -0.00000 -0.00008 0.00007 -0.00001 -0.00135 D92 -3.14045 0.00000 0.00003 -0.00000 0.00003 -3.14042 D93 3.13332 -0.00001 -0.00035 0.00016 -0.00019 3.13312 D94 -0.00580 -0.00001 -0.00024 0.00009 -0.00015 -0.00595 D95 -0.00084 -0.00001 -0.00010 -0.00020 -0.00031 -0.00115 D96 -3.14141 -0.00001 -0.00006 -0.00009 -0.00014 -3.14155 D97 3.13828 -0.00001 -0.00022 -0.00013 -0.00035 3.13793 D98 -0.00228 -0.00001 -0.00017 -0.00002 -0.00018 -0.00247 D99 0.00125 0.00001 0.00015 0.00009 0.00024 0.00149 D100 -3.14121 0.00001 0.00010 0.00013 0.00023 -3.14098 D101 -3.14137 0.00001 0.00010 -0.00002 0.00008 -3.14130 D102 -0.00064 0.00000 0.00005 0.00001 0.00006 -0.00058 D103 0.00052 0.00000 0.00000 0.00015 0.00015 0.00067 D104 3.14082 0.00000 0.00013 -0.00004 0.00008 3.14090 D105 -3.14021 0.00000 0.00004 0.00012 0.00016 -3.14004 D106 0.00009 0.00000 0.00017 -0.00007 0.00010 0.00019 Item Value Threshold Converged? Maximum Force 0.002956 0.000002 NO RMS Force 0.000498 0.000001 NO Maximum Displacement 0.071745 0.000006 NO RMS Displacement 0.020612 0.000004 NO Predicted change in Energy=-9.485925D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.181400 5.343722 7.725778 2 9 0 -0.339961 7.437634 1.440441 3 9 0 2.957765 10.165987 4.807413 4 8 0 2.704700 5.925290 5.029808 5 1 0 1.756308 5.742543 4.994825 6 7 0 5.180224 6.079783 1.631017 7 7 0 4.924333 8.143183 2.529754 8 7 0 4.747496 7.187910 3.469838 9 7 0 1.873985 7.716041 8.749161 10 7 0 -0.089048 9.170417 15.950063 11 6 0 5.182119 7.427238 1.450172 12 6 0 4.899045 5.968808 2.916166 13 6 0 4.406244 7.536145 4.826657 14 6 0 2.903362 7.315530 5.132635 15 6 0 2.011479 8.107930 4.113368 16 6 0 1.194773 7.410846 3.217211 17 6 0 0.441256 8.123836 2.295765 18 6 0 0.421288 9.521093 2.285314 19 6 0 1.261854 10.191236 3.150438 20 6 0 2.054555 9.500095 4.024148 21 6 0 2.551911 7.833878 6.469637 22 6 0 2.194325 7.112129 7.595598 23 6 0 1.751453 5.493411 9.352520 24 6 0 1.633771 6.836814 9.733314 25 6 0 1.266735 7.313446 11.076346 26 6 0 1.109801 6.429315 12.152842 27 6 0 0.760647 6.900153 13.409067 28 6 0 0.563871 8.273750 13.606534 29 6 0 0.721162 9.167260 12.537397 30 6 0 1.069937 8.685767 11.285875 31 6 0 0.203658 8.763268 14.901044 32 1 0 5.383521 7.896299 0.496662 33 1 0 4.797321 5.054244 3.481802 34 1 0 1.170013 6.328528 3.180114 35 1 0 -0.295674 10.027968 1.640549 36 1 0 2.565143 8.911084 6.599076 37 1 0 1.594077 4.611347 9.958139 38 1 0 1.265290 5.363840 12.022802 39 1 0 0.641792 6.211383 14.238096 40 1 0 0.568907 10.229682 12.692876 41 1 0 1.193180 9.368863 10.453071 42 1 0 4.666303 8.582520 4.971935 43 1 0 4.984681 6.915783 5.515726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088526 0.000000 3 F 5.689801 5.445678 0.000000 4 O 2.807190 4.943755 4.254059 0.000000 5 H 2.792466 4.461091 4.587536 0.966472 0.000000 6 N 6.832338 5.687928 5.632573 4.207597 4.811667 7 N 6.508404 5.421919 3.625859 4.011993 4.677182 8 N 5.300840 5.482977 3.723061 2.863692 3.655391 9 N 2.601867 7.641758 4.765942 4.210756 4.243063 10 N 9.350796 14.614878 11.594520 11.729784 11.626388 11 C 7.261445 5.522099 4.870273 4.605133 5.209506 12 C 5.559559 5.637588 4.996168 3.047052 3.774760 13 C 4.261638 5.831178 3.002421 2.351888 3.204287 14 C 3.336711 4.915929 2.869467 1.408121 1.951669 15 C 4.551838 3.622583 2.369126 2.466644 2.537151 16 C 5.057036 2.347986 3.636988 2.787879 2.501694 17 C 6.343672 1.346385 4.100192 4.175138 3.832081 18 C 7.081460 2.373628 3.634638 5.067152 4.837476 19 C 6.728870 3.615554 2.371143 4.879768 4.841190 20 C 5.567189 4.082033 1.368469 3.770049 3.892347 21 C 2.813546 5.814874 2.892481 2.395654 2.679876 22 C 1.773239 6.664422 4.205100 2.872690 2.971808 23 C 1.689245 8.411600 6.629190 4.447587 4.364813 24 C 2.561137 8.545663 6.091047 4.909250 4.864743 25 C 3.992834 9.769727 7.091974 6.368307 6.300183 26 C 4.682492 10.856982 8.445888 7.316785 7.219891 27 C 6.061418 12.031137 9.459464 8.656886 8.551659 28 C 6.766443 12.228240 9.313208 9.146510 9.054858 29 C 6.316915 11.280959 8.108792 8.414790 8.348090 30 C 5.007884 10.023883 6.908359 7.030722 6.979325 31 C 8.190800 13.536642 10.556237 10.571217 10.472281 32 H 8.308390 5.818878 5.442274 5.622310 6.166751 33 H 4.993814 6.019914 5.592059 2.744833 3.465654 34 H 4.759811 2.556679 4.535444 2.437054 1.995068 35 H 8.068957 2.598429 4.542350 6.109116 5.816070 36 H 3.760690 6.101001 2.222384 3.375951 3.642457 37 H 2.421726 9.180392 7.696990 5.219997 5.093172 38 H 4.393641 10.902469 8.831022 7.161640 7.055280 39 H 6.747852 12.893701 10.485247 9.440868 9.322017 40 H 7.151559 11.629225 8.239614 9.044999 8.989123 41 H 4.961498 9.343858 5.968469 6.599596 6.577215 42 H 4.924246 6.232568 2.335281 3.303347 4.066210 43 H 3.900524 6.725481 3.895371 2.532885 3.474223 6 7 8 9 10 6 N 0.000000 7 N 2.265133 0.000000 8 N 2.190083 1.351879 0.000000 9 N 8.017265 6.940324 6.033842 0.000000 10 N 15.567669 14.362935 13.530651 7.604058 0.000000 11 C 1.359538 1.320806 2.079718 8.018878 15.526452 12 C 1.320222 2.208588 1.347490 6.799091 14.318304 13 C 3.596130 2.431599 1.441762 4.672338 12.108207 14 C 4.355744 3.397694 2.486365 3.781440 11.375934 15 C 4.507370 3.315689 2.957423 4.654360 12.068490 16 C 4.491276 3.862451 3.568664 5.581841 12.917810 17 C 5.203639 4.489221 4.560494 6.623091 13.704613 18 C 5.909162 4.715486 5.055979 6.866576 13.678772 19 C 5.879312 4.241877 4.612123 6.151992 12.911136 20 C 5.214923 3.508568 3.592407 5.053831 12.121517 21 C 5.779025 4.609418 3.773150 2.381113 9.931741 22 C 6.749634 5.846262 4.852455 1.340909 8.902103 23 C 8.468879 7.977380 6.815684 2.306326 7.774021 24 C 8.876804 8.026560 7.003548 1.341379 6.860159 25 C 10.298133 9.333312 8.366027 2.438569 5.388842 26 C 11.287130 10.492465 9.444726 3.718156 4.834229 27 C 12.606670 11.714984 10.712891 4.860032 3.511801 28 C 13.020646 11.904862 11.019727 5.061769 2.592767 29 C 12.180512 10.902674 10.116809 4.217317 3.507526 30 C 10.812118 9.582297 8.766895 2.832274 4.830402 31 C 14.424317 13.255870 12.401641 6.460057 1.162707 32 H 2.151237 2.098873 3.121877 8.969564 16.443235 33 H 2.150290 3.234822 2.134281 6.586056 14.009890 34 H 4.306201 4.220291 3.690645 5.782305 13.142799 35 H 6.750831 5.620638 6.070074 7.783624 14.336676 36 H 6.287808 4.766008 4.186182 2.555131 9.723834 37 H 9.184646 8.873859 7.660338 3.343516 7.714998 38 H 11.127825 10.546625 9.413086 4.076774 5.634505 39 H 13.399743 12.615755 11.565716 5.823289 3.495833 40 H 12.682691 11.252212 10.572484 4.855358 3.487723 41 H 10.224637 8.843231 8.133588 2.469539 5.648045 42 H 4.205894 2.494763 2.051298 4.776532 11.978242 43 H 3.978455 3.228960 2.077491 4.557625 11.819538 11 12 13 14 15 11 C 0.000000 12 C 2.087172 0.000000 13 C 3.466192 2.519796 0.000000 14 C 4.331945 3.272483 1.549500 0.000000 15 C 4.196297 3.787765 2.563322 1.569159 0.000000 16 C 4.361379 3.986443 3.594380 2.568504 1.398582 17 C 4.865805 4.990082 4.740457 3.842286 2.401986 18 C 5.267562 5.750392 5.126239 4.374065 2.804910 19 C 5.089112 5.577897 4.443693 3.859190 2.414402 20 C 4.550137 4.667840 3.167265 2.592594 1.395686 21 C 5.681407 4.649159 2.495312 1.476407 2.432936 22 C 6.840502 5.524470 3.569231 2.571048 3.626428 23 C 8.829284 7.180528 5.630641 4.738611 5.861061 24 C 9.030494 7.608479 5.678993 4.796590 5.774270 25 C 10.392612 9.032732 6.997480 6.164920 7.047617 26 C 11.494641 9.994329 8.109537 7.299694 8.262198 27 C 12.760972 11.317893 9.346263 8.559386 9.456920 28 C 13.031575 11.763947 9.612187 8.842984 9.604337 29 C 12.077018 10.965987 8.700338 7.938602 8.587862 30 C 10.734756 9.596664 7.360304 6.565162 7.257083 31 C 14.404722 13.171673 10.984573 10.237488 10.957721 32 H 1.081555 3.131124 4.453497 5.289681 4.949345 33 H 3.147489 1.080147 2.849808 3.380199 4.181481 34 H 4.505204 3.755628 3.826569 2.791238 2.178371 35 H 6.066816 6.714841 6.202298 5.457639 3.889002 36 H 5.963352 5.260029 2.901996 2.193316 2.670271 37 H 9.653434 7.896511 6.541777 5.684392 6.823611 38 H 11.462097 9.823491 8.146718 7.346208 8.405117 39 H 13.624385 12.098311 10.222587 9.446864 10.391490 40 H 12.471320 11.510395 9.157386 8.432035 8.954933 41 H 10.036619 9.060836 6.733437 5.953817 6.515475 42 H 3.742133 3.333443 1.087951 2.176936 2.830276 43 H 4.102353 2.767997 1.092819 2.153705 3.496820 16 17 18 19 20 16 C 0.000000 17 C 1.387517 0.000000 18 C 2.433075 1.397439 0.000000 19 C 2.782000 2.382854 1.379885 0.000000 20 C 2.399027 2.735714 2.385696 1.367267 0.000000 21 C 3.549515 4.686166 4.989470 4.270652 3.000677 22 C 4.500956 5.673185 6.094742 5.487244 4.298508 23 C 6.452013 7.644184 8.242388 7.795838 6.673600 24 C 6.556053 7.641705 8.009256 7.397617 6.313850 25 C 7.860068 8.856452 9.103336 8.432183 7.425334 26 C 8.989779 10.023987 10.363458 9.757994 8.740590 27 C 10.213873 11.185030 11.433389 10.785264 9.823981 28 C 10.444170 11.312428 11.390620 10.653351 9.774876 29 C 9.496061 10.298452 10.262570 9.458112 8.623464 30 C 8.169721 9.029567 9.062484 8.275785 7.373282 31 C 11.803530 12.623724 12.640345 11.884260 11.057830 32 H 5.018233 5.264459 5.519329 5.412707 5.108555 33 H 4.312996 5.459338 6.366631 6.244839 5.251904 34 H 1.083237 2.129857 3.399078 3.863914 3.399065 35 H 3.399503 2.144316 1.089347 2.175388 3.388771 36 H 3.945332 4.863039 4.855592 3.902622 2.690333 37 H 7.310045 8.507559 9.184405 8.808538 7.702217 38 H 9.040667 10.144549 10.621383 10.100625 9.039359 39 H 11.099748 12.096155 12.404507 11.796604 10.822951 40 H 9.905846 10.608997 10.432701 9.567643 8.825321 41 H 7.496100 8.285960 8.205562 7.349114 6.487699 42 H 4.062437 5.022280 5.110676 4.182833 2.925999 43 H 4.460007 5.698267 6.168287 5.493871 4.181998 21 22 23 24 25 21 C 0.000000 22 C 1.384404 0.000000 23 C 3.798622 2.429642 0.000000 24 C 3.533936 2.227072 1.401280 0.000000 25 C 4.810851 3.607847 2.553244 1.471607 0.000000 26 C 6.029203 4.734015 3.021496 2.508927 1.401842 27 C 7.227458 5.991393 4.406381 3.778560 2.422504 28 C 7.421664 6.335543 5.218934 4.267471 2.796079 29 C 6.476670 5.551140 4.970122 3.758552 2.422592 30 C 5.110588 4.166381 3.793871 2.479310 1.402104 31 C 8.801516 7.749746 6.623727 5.697533 4.226161 32 H 6.610472 7.821814 9.868739 10.024912 11.367381 33 H 4.657831 5.285243 6.628387 7.229593 8.674452 34 H 3.872555 4.599972 6.255724 6.589223 7.958008 35 H 6.020205 7.082712 9.177550 8.910616 9.942033 36 H 1.085036 2.089689 4.463635 3.872144 4.927906 37 H 4.844770 3.492251 1.081471 2.237147 2.942597 38 H 6.212417 4.849718 2.717269 2.747215 2.167198 39 H 8.162719 6.880733 5.061194 4.654916 3.406136 40 H 6.957075 6.192202 5.915121 4.626499 3.406548 41 H 4.479964 3.776280 4.067187 2.668978 2.149098 42 H 2.697078 3.893112 6.101513 5.908846 7.101509 43 H 2.769696 3.485757 5.215160 5.387289 6.700876 26 27 28 29 30 26 C 0.000000 27 C 1.386254 0.000000 28 C 2.411058 1.401600 0.000000 29 C 2.792001 2.429227 1.402197 0.000000 30 C 2.417601 2.791419 2.410668 1.385564 0.000000 31 C 3.717667 2.451006 1.430083 2.453130 3.718319 32 H 12.501330 13.751126 13.972840 12.974291 11.646346 33 H 9.522371 10.874406 11.436675 10.748757 9.380027 34 H 8.973496 10.253088 10.623631 9.788698 8.442153 35 H 11.199731 12.222809 12.124393 10.977981 9.833550 36 H 6.254719 7.326393 7.315446 6.223307 4.924682 37 H 2.890718 4.223996 5.271177 5.307627 4.317233 38 H 1.084585 2.129942 3.386410 3.876454 3.408288 39 H 2.148211 1.084352 2.158310 3.411142 3.875757 40 H 3.876467 3.411079 2.158812 1.084479 2.148106 41 H 3.396633 3.875504 3.397004 2.146592 1.084146 42 H 8.297615 9.448264 9.564601 8.552325 7.267072 43 H 7.700821 8.952516 9.319271 8.517664 7.193933 31 32 33 34 35 31 C 0.000000 32 H 15.331955 0.000000 33 H 12.855259 4.163167 0.000000 34 H 12.010079 5.235692 3.856446 0.000000 35 H 13.330024 6.172986 7.353009 4.266657 0.000000 36 H 8.632563 6.797978 5.438311 4.506139 5.832555 37 H 6.603335 10.708424 7.238776 7.005009 10.104120 38 H 4.579023 12.499003 9.247691 8.895664 11.488337 39 H 2.672747 14.633862 11.589014 11.071210 13.196339 40 H 2.675777 13.318139 11.380182 10.299174 11.087927 41 H 4.596778 10.902178 8.955689 7.882898 8.961677 42 H 10.887381 4.584034 3.832283 4.529365 6.148875 43 H 10.693716 5.129472 2.763563 4.511279 7.251541 36 37 38 39 40 36 H 0.000000 37 H 5.542023 0.000000 38 H 6.609793 2.221977 0.000000 39 H 8.327202 4.667440 2.452469 0.000000 40 H 6.546607 6.332097 4.960884 4.305781 0.000000 41 H 4.116445 4.799962 4.302263 4.959851 2.479406 42 H 2.677763 7.076087 8.464131 10.376931 8.894646 43 H 3.317986 6.044969 7.654047 9.769165 9.054969 41 42 43 41 H 0.000000 42 H 6.536342 0.000000 43 H 6.691072 1.781876 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): 0.3148381 0.0583071 0.0551515 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 2800.8242323533 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-83015.chk" B after Tr= -0.015867 0.004368 0.000353 Rot= 1.000000 -0.000043 0.000060 0.000655 Ang= -0.08 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 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= 37382700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 241. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1981 720. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2162. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2513 1711. Error on total polarization charges = 0.00820 SCF Done: E(RAPF) = -1753.54015690 A.U. after 12 cycles NFock= 12 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 0.000212659 -0.000335148 -0.000551545 2 9 0.000270001 0.000289655 0.000261904 3 9 0.000040276 -0.000075126 0.000245957 4 8 0.000363516 -0.000478325 0.000350931 5 1 -0.000366765 0.000028694 -0.000017940 6 7 0.000013004 0.000536285 0.000542920 7 7 0.000313708 -0.000614728 -0.000304952 8 7 -0.000356876 -0.000105692 0.001105026 9 7 0.000061255 -0.000014927 0.000160644 10 7 0.000024987 -0.000380354 -0.000007239 11 6 -0.000101333 0.000410050 -0.000984672 12 6 0.000062263 -0.000231697 -0.000099918 13 6 0.000099129 -0.000011786 -0.000339628 14 6 0.000342705 0.000759316 -0.000680339 15 6 -0.000065452 -0.000537965 0.000289384 16 6 -0.000063445 0.000095761 0.000225312 17 6 -0.000311563 -0.000355988 -0.000129391 18 6 0.000139656 0.000373747 0.000077423 19 6 -0.000048773 -0.000583950 -0.000130277 20 6 -0.000109341 0.000391144 -0.000176385 21 6 -0.000289515 0.000081758 0.000425132 22 6 -0.000209373 0.000300389 0.000081061 23 6 -0.000116367 0.000154235 0.000272210 24 6 0.000095968 -0.000032636 -0.000385862 25 6 0.000064819 -0.000196949 -0.000032693 26 6 -0.000078677 0.000175781 0.000149714 27 6 0.000097703 -0.000056879 -0.000400624 28 6 -0.000058808 -0.000237809 0.000321141 29 6 0.000056810 -0.000192751 -0.000163729 30 6 -0.000072807 0.000225180 0.000208236 31 6 -0.000010144 0.000745718 -0.000136186 32 1 0.000045687 0.000041496 -0.000107531 33 1 -0.000037983 -0.000071907 0.000053150 34 1 0.000062156 -0.000082048 -0.000232337 35 1 0.000013015 0.000034702 -0.000008782 36 1 0.000021579 0.000059216 -0.000027762 37 1 -0.000029479 0.000024980 0.000052609 38 1 0.000022410 -0.000093862 -0.000037536 39 1 -0.000008541 -0.000024816 0.000060434 40 1 -0.000017878 0.000069852 0.000047334 41 1 0.000023740 -0.000025015 -0.000039190 42 1 -0.000047393 0.000035000 0.000006000 43 1 -0.000046533 -0.000092600 0.000057996 ------------------------------------------------------------------- Cartesian Forces: Max 0.001105026 RMS 0.000277990 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000771765 RMS 0.000180357 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= -8.79D-05 DEPred=-9.49D-05 R= 9.27D-01 TightC=F SS= 1.41D+00 RLast= 6.38D-02 DXNew= 4.2426D-01 1.9144D-01 Trust test= 9.27D-01 RLast= 6.38D-02 DXMaxT set to 2.52D-01 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00230 0.00834 0.01121 0.01130 0.01175 Eigenvalues --- 0.01414 0.01420 0.01546 0.01582 0.01688 Eigenvalues --- 0.01704 0.01784 0.01820 0.01900 0.02027 Eigenvalues --- 0.02050 0.02067 0.02067 0.02129 0.02132 Eigenvalues --- 0.02137 0.02166 0.02171 0.02172 0.02201 Eigenvalues --- 0.02203 0.02206 0.02216 0.02251 0.02276 Eigenvalues --- 0.02310 0.02353 0.02448 0.02488 0.02511 Eigenvalues --- 0.02595 0.03287 0.04412 0.05484 0.06610 Eigenvalues --- 0.07260 0.08161 0.09452 0.12265 0.12945 Eigenvalues --- 0.15976 0.15987 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16008 0.16046 Eigenvalues --- 0.16250 0.17030 0.19651 0.22001 0.22061 Eigenvalues --- 0.22958 0.22988 0.23486 0.23605 0.23707 Eigenvalues --- 0.23854 0.23968 0.24777 0.24950 0.24967 Eigenvalues --- 0.24982 0.24995 0.24999 0.24999 0.25687 Eigenvalues --- 0.26676 0.27585 0.27975 0.28554 0.34273 Eigenvalues --- 0.34374 0.34509 0.34948 0.34997 0.35286 Eigenvalues --- 0.35319 0.35357 0.35370 0.35439 0.35520 Eigenvalues --- 0.35530 0.35779 0.35796 0.35879 0.36525 Eigenvalues --- 0.39707 0.40976 0.41588 0.42343 0.42598 Eigenvalues --- 0.43736 0.44072 0.44540 0.45353 0.45592 Eigenvalues --- 0.46216 0.46596 0.46643 0.46718 0.48177 Eigenvalues --- 0.48667 0.49154 0.51490 0.51891 0.52213 Eigenvalues --- 0.53366 0.53828 0.54130 0.55656 0.57014 Eigenvalues --- 0.59410 0.63059 1.26264 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-4.86287490D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.01252 -0.01252 Iteration 1 RMS(Cart)= 0.00731796 RMS(Int)= 0.00007928 Iteration 2 RMS(Cart)= 0.00008124 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 3.35094 0.00020 0.00001 0.00051 0.00052 3.35146 R2 3.19221 0.00029 0.00001 0.00043 0.00044 3.19265 R3 2.54430 -0.00047 -0.00000 -0.00045 -0.00045 2.54385 R4 2.58603 0.00013 0.00002 0.00122 0.00124 2.58728 R5 1.82637 0.00035 0.00002 0.00089 0.00090 1.82727 R6 2.66096 0.00042 -0.00000 0.00035 0.00035 2.66131 R7 2.56916 -0.00008 -0.00001 -0.00028 -0.00028 2.56887 R8 2.49486 0.00018 -0.00000 0.00013 0.00013 2.49499 R9 2.55468 0.00053 -0.00000 0.00066 0.00065 2.55533 R10 2.49596 -0.00002 0.00000 0.00004 0.00004 2.49600 R11 2.54639 0.00003 0.00001 0.00014 0.00014 2.54653 R12 2.72453 -0.00020 -0.00001 -0.00043 -0.00044 2.72409 R13 2.53395 -0.00019 0.00001 0.00018 0.00019 2.53414 R14 2.53484 -0.00030 -0.00001 -0.00088 -0.00090 2.53394 R15 2.19720 -0.00015 -0.00000 -0.00014 -0.00015 2.19705 R16 2.04384 0.00012 0.00000 0.00032 0.00032 2.04416 R17 2.04118 0.00009 0.00000 0.00028 0.00028 2.04146 R18 2.92813 -0.00005 -0.00000 -0.00007 -0.00007 2.92806 R19 2.05593 0.00002 0.00001 0.00026 0.00027 2.05620 R20 2.06513 0.00007 0.00001 0.00033 0.00034 2.06547 R21 2.96528 -0.00046 -0.00007 -0.00292 -0.00299 2.96229 R22 2.79000 0.00013 0.00002 0.00094 0.00097 2.79097 R23 2.64294 0.00001 0.00001 0.00022 0.00022 2.64316 R24 2.63746 0.00001 -0.00004 -0.00075 -0.00080 2.63667 R25 2.62203 0.00007 0.00000 0.00018 0.00018 2.62221 R26 2.04702 0.00009 0.00000 0.00024 0.00024 2.04726 R27 2.64078 0.00012 -0.00002 -0.00035 -0.00036 2.64041 R28 2.60761 -0.00038 0.00001 0.00003 0.00004 2.60764 R29 2.05857 0.00001 0.00000 0.00012 0.00012 2.05869 R30 2.58376 -0.00027 0.00001 -0.00003 -0.00003 2.58373 R31 2.61614 -0.00040 0.00000 -0.00070 -0.00070 2.61545 R32 2.05042 0.00006 0.00001 0.00016 0.00017 2.05059 R33 2.64804 -0.00008 0.00001 0.00028 0.00029 2.64832 R34 2.04368 0.00001 0.00000 0.00011 0.00011 2.04380 R35 2.78093 -0.00003 -0.00000 -0.00015 -0.00016 2.78078 R36 2.64910 -0.00009 -0.00000 -0.00026 -0.00027 2.64883 R37 2.64959 0.00014 -0.00001 0.00004 0.00004 2.64963 R38 2.61964 -0.00016 0.00000 -0.00011 -0.00011 2.61953 R39 2.04957 0.00010 0.00001 0.00033 0.00034 2.04990 R40 2.64864 0.00011 -0.00001 -0.00000 -0.00001 2.64863 R41 2.04913 0.00006 0.00000 0.00022 0.00022 2.04935 R42 2.64977 -0.00003 -0.00000 -0.00014 -0.00015 2.64962 R43 2.70246 -0.00001 0.00001 0.00017 0.00018 2.70265 R44 2.61834 -0.00014 0.00001 -0.00005 -0.00004 2.61829 R45 2.04937 0.00008 0.00000 0.00022 0.00023 2.04960 R46 2.04874 0.00002 0.00000 0.00013 0.00014 2.04887 A1 1.55498 -0.00032 0.00001 -0.00047 -0.00046 1.55452 A2 1.90474 -0.00018 -0.00003 -0.00145 -0.00149 1.90326 A3 1.78554 0.00066 0.00000 0.00192 0.00192 1.78745 A4 1.78328 0.00068 0.00000 0.00216 0.00216 1.78545 A5 1.91650 -0.00045 -0.00001 -0.00126 -0.00127 1.91523 A6 2.11146 0.00019 -0.00000 0.00050 0.00050 2.11196 A7 2.25470 0.00026 0.00001 0.00077 0.00078 2.25548 A8 1.95925 -0.00019 0.00002 -0.00024 -0.00022 1.95903 A9 2.01334 -0.00076 -0.00000 -0.00243 -0.00244 2.01090 A10 2.15001 0.00036 0.00000 0.00114 0.00114 2.15115 A11 2.11983 0.00039 0.00000 0.00127 0.00127 2.12110 A12 1.92611 -0.00013 0.00000 -0.00038 -0.00038 1.92573 A13 2.21553 0.00008 -0.00001 0.00003 0.00002 2.21554 A14 2.14155 0.00005 0.00001 0.00035 0.00036 2.14191 A15 1.96169 -0.00003 0.00001 0.00006 0.00007 1.96176 A16 1.87695 0.00005 -0.00002 -0.00000 -0.00003 1.87692 A17 1.90816 0.00002 0.00002 0.00026 0.00028 1.90844 A18 1.92028 -0.00001 -0.00003 -0.00063 -0.00066 1.91962 A19 1.88393 -0.00007 0.00001 -0.00044 -0.00044 1.88350 A20 1.91267 0.00004 0.00002 0.00079 0.00081 1.91348 A21 1.83691 -0.00010 0.00004 0.00084 0.00088 1.83779 A22 1.95083 0.00019 0.00001 0.00083 0.00084 1.95167 A23 1.95970 -0.00017 0.00007 -0.00108 -0.00101 1.95869 A24 1.92956 0.00010 -0.00004 0.00037 0.00033 1.92988 A25 1.93876 0.00024 -0.00002 0.00057 0.00054 1.93931 A26 1.85005 -0.00025 -0.00006 -0.00146 -0.00152 1.84853 A27 2.09028 0.00055 0.00007 0.00239 0.00246 2.09274 A28 2.12668 -0.00056 -0.00008 -0.00242 -0.00250 2.12418 A29 2.06488 0.00001 0.00001 -0.00004 -0.00003 2.06485 A30 2.07892 -0.00013 -0.00002 -0.00083 -0.00085 2.07807 A31 2.13328 0.00020 0.00002 0.00117 0.00119 2.13447 A32 2.06948 -0.00007 -0.00000 -0.00055 -0.00056 2.06892 A33 2.06587 0.00005 0.00001 0.00017 0.00017 2.06604 A34 2.09042 -0.00009 -0.00001 -0.00063 -0.00065 2.08977 A35 2.12530 0.00005 0.00001 0.00056 0.00056 2.12586 A36 2.06258 -0.00010 0.00002 0.00053 0.00055 2.06313 A37 2.07039 0.00008 -0.00001 -0.00016 -0.00017 2.07022 A38 2.14841 0.00002 -0.00001 -0.00036 -0.00037 2.14804 A39 2.10402 0.00020 -0.00004 -0.00137 -0.00141 2.10262 A40 2.05913 -0.00021 -0.00006 -0.00202 -0.00208 2.05704 A41 2.09721 0.00024 0.00004 0.00079 0.00083 2.09805 A42 2.12607 -0.00003 0.00002 0.00129 0.00132 2.12738 A43 2.23315 -0.00061 0.00005 -0.00155 -0.00151 2.23164 A44 2.04169 0.00026 -0.00004 0.00024 0.00020 2.04189 A45 2.00833 0.00034 -0.00001 0.00130 0.00129 2.00962 A46 1.96519 0.00030 -0.00002 0.00035 0.00032 1.96552 A47 2.19138 -0.00046 0.00003 -0.00076 -0.00073 2.19066 A48 2.12538 0.00017 -0.00001 0.00044 0.00043 2.12582 A49 1.94768 0.00002 -0.00001 0.00002 0.00001 1.94769 A50 2.09907 0.00005 0.00001 0.00056 0.00058 2.09964 A51 2.23639 -0.00008 -0.00001 -0.00058 -0.00059 2.23581 A52 1.99761 0.00019 -0.00000 0.00035 0.00035 1.99796 A53 2.09665 -0.00015 0.00000 -0.00027 -0.00027 2.09638 A54 2.18886 -0.00004 0.00000 -0.00008 -0.00007 2.18879 A55 2.12289 0.00004 0.00001 0.00041 0.00043 2.12332 A56 2.08105 -0.00001 -0.00001 -0.00020 -0.00021 2.08084 A57 2.07925 -0.00003 -0.00001 -0.00021 -0.00022 2.07903 A58 2.10583 -0.00001 0.00000 0.00004 0.00004 2.10587 A59 2.10768 -0.00003 -0.00001 -0.00021 -0.00022 2.10746 A60 2.06966 0.00003 0.00000 0.00018 0.00018 2.06983 A61 2.08966 0.00008 0.00001 0.00039 0.00040 2.09006 A62 2.09982 -0.00002 0.00001 0.00010 0.00011 2.09993 A63 2.09370 -0.00006 -0.00001 -0.00049 -0.00051 2.09319 A64 2.09592 -0.00010 -0.00001 -0.00058 -0.00059 2.09533 A65 2.09250 0.00020 0.00000 0.00070 0.00070 2.09320 A66 2.09477 -0.00010 0.00001 -0.00012 -0.00011 2.09466 A67 2.08922 0.00004 0.00001 0.00035 0.00036 2.08957 A68 2.09347 -0.00006 -0.00001 -0.00052 -0.00054 2.09293 A69 2.10050 0.00002 0.00000 0.00018 0.00018 2.10068 A70 2.10649 0.00001 -0.00000 0.00002 0.00002 2.10651 A71 2.07824 -0.00005 -0.00001 -0.00041 -0.00042 2.07782 A72 2.09845 0.00005 0.00001 0.00040 0.00041 2.09886 A73 3.15001 -0.00077 0.00017 -0.03291 -0.03274 3.11726 A74 3.14196 -0.00004 0.00001 -0.00141 -0.00140 3.14056 D1 -0.00738 0.00006 -0.00011 0.00084 0.00074 -0.00665 D2 3.08150 0.00004 -0.00005 0.00150 0.00145 3.08294 D3 0.00093 -0.00005 0.00011 -0.00050 -0.00038 0.00055 D4 3.13266 -0.00002 0.00003 -0.00042 -0.00039 3.13227 D5 -2.90145 -0.00000 0.00014 0.00355 0.00369 -2.89777 D6 -0.80617 0.00016 0.00012 0.00496 0.00508 -0.80109 D7 1.27036 -0.00014 0.00010 0.00293 0.00303 1.27339 D8 0.00107 0.00011 -0.00005 0.00259 0.00253 0.00360 D9 3.13758 -0.00003 0.00001 -0.00080 -0.00079 3.13679 D10 -0.00419 -0.00005 0.00002 -0.00106 -0.00105 -0.00524 D11 3.13882 -0.00006 -0.00000 -0.00182 -0.00182 3.13700 D12 -0.00490 0.00008 -0.00005 0.00207 0.00203 -0.00288 D13 -3.11480 0.00007 -0.00003 0.00168 0.00165 -3.11315 D14 0.00238 -0.00012 0.00006 -0.00293 -0.00287 -0.00049 D15 -3.13423 0.00001 0.00000 0.00039 0.00040 -3.13384 D16 0.00604 -0.00003 0.00002 -0.00065 -0.00063 0.00541 D17 -3.13690 -0.00002 0.00004 0.00007 0.00010 -3.13680 D18 3.11257 -0.00001 0.00000 -0.00023 -0.00023 3.11234 D19 -0.03037 0.00000 0.00002 0.00049 0.00051 -0.02986 D20 1.78524 0.00003 -0.00006 -0.00050 -0.00056 1.78468 D21 -0.33085 0.00003 -0.00002 0.00025 0.00023 -0.33062 D22 -2.40628 -0.00005 -0.00003 -0.00084 -0.00087 -2.40715 D23 -1.31788 0.00003 -0.00004 -0.00093 -0.00097 -1.31885 D24 2.84921 0.00003 0.00000 -0.00018 -0.00018 2.84903 D25 0.77379 -0.00006 -0.00001 -0.00127 -0.00129 0.77250 D26 0.01201 -0.00005 0.00007 -0.00096 -0.00089 0.01112 D27 -3.07914 -0.00002 0.00002 -0.00155 -0.00153 -3.08067 D28 -0.01152 0.00001 0.00002 0.00059 0.00061 -0.01091 D29 3.14118 0.00002 -0.00002 0.00037 0.00035 3.14153 D30 1.13815 0.00009 0.00001 -0.00260 -0.00259 1.13556 D31 -0.97113 -0.00014 -0.00000 -0.00430 -0.00430 -0.97544 D32 -3.02000 -0.00005 0.00010 -0.00307 -0.00296 -3.02296 D33 -3.05393 0.00012 -0.00003 -0.00300 -0.00303 -3.05696 D34 1.11997 -0.00010 -0.00005 -0.00470 -0.00474 1.11522 D35 -0.92890 -0.00001 0.00006 -0.00347 -0.00340 -0.93230 D36 -0.96752 0.00012 -0.00002 -0.00267 -0.00270 -0.97022 D37 -3.07681 -0.00011 -0.00004 -0.00437 -0.00441 -3.08122 D38 1.15751 -0.00001 0.00007 -0.00314 -0.00307 1.15444 D39 -0.04241 -0.00019 0.00023 0.00045 0.00068 -0.04173 D40 -3.12721 -0.00020 0.00024 0.00181 0.00206 -3.12515 D41 1.99766 -0.00013 0.00026 0.00224 0.00250 2.00016 D42 -1.08714 -0.00014 0.00027 0.00361 0.00388 -1.08326 D43 -2.18281 0.00006 0.00018 0.00224 0.00242 -2.18039 D44 1.01558 0.00006 0.00019 0.00361 0.00380 1.01938 D45 0.11371 -0.00008 0.00007 -0.00302 -0.00295 0.11076 D46 -3.02056 -0.00006 0.00011 -0.00136 -0.00125 -3.02181 D47 -1.93799 -0.00001 -0.00000 -0.00375 -0.00376 -1.94175 D48 1.21092 0.00001 0.00003 -0.00210 -0.00206 1.20886 D49 2.24847 -0.00011 0.00009 -0.00361 -0.00352 2.24494 D50 -0.88580 -0.00009 0.00013 -0.00196 -0.00183 -0.88763 D51 -3.10908 0.00003 0.00003 0.00140 0.00143 -3.10765 D52 -0.02739 -0.00008 -0.00003 -0.00266 -0.00270 -0.03008 D53 -0.02228 0.00001 0.00002 0.00000 0.00002 -0.02227 D54 3.05941 -0.00009 -0.00005 -0.00406 -0.00411 3.05529 D55 0.06066 -0.00010 -0.00011 -0.00384 -0.00395 0.05671 D56 -3.12333 -0.00002 -0.00000 -0.00205 -0.00205 -3.12538 D57 -3.02493 -0.00012 -0.00010 -0.00258 -0.00268 -3.02760 D58 0.07427 -0.00004 0.00001 -0.00078 -0.00077 0.07349 D59 -3.14130 -0.00004 0.00002 -0.00044 -0.00042 3.14147 D60 -0.06060 0.00003 -0.00001 0.00131 0.00130 -0.05930 D61 0.05799 0.00005 0.00008 0.00341 0.00349 0.06148 D62 3.13869 0.00013 0.00005 0.00516 0.00521 -3.13928 D63 -3.11119 0.00003 -0.00005 0.00008 0.00003 -3.11117 D64 0.09288 0.00003 -0.00002 -0.00006 -0.00008 0.09280 D65 0.09214 -0.00004 -0.00002 -0.00173 -0.00175 0.09039 D66 -2.98698 -0.00004 0.00001 -0.00187 -0.00186 -2.98884 D67 -0.03996 0.00002 0.00004 0.00092 0.00096 -0.03900 D68 3.03617 0.00002 0.00001 0.00107 0.00108 3.03725 D69 3.05546 0.00010 0.00007 0.00210 0.00217 3.05763 D70 -0.04283 0.00003 -0.00003 0.00033 0.00029 -0.04254 D71 0.07870 -0.00004 0.00001 -0.00120 -0.00119 0.07751 D72 -3.12015 -0.00005 0.00006 -0.00049 -0.00042 -3.12057 D73 -3.07010 -0.00006 -0.00003 -0.00283 -0.00287 -3.07296 D74 0.01424 -0.00007 0.00002 -0.00212 -0.00210 0.01214 D75 0.00576 0.00003 -0.00010 0.00007 -0.00003 0.00572 D76 3.13556 0.00003 -0.00006 0.00030 0.00024 3.13580 D77 -3.12501 0.00000 -0.00001 -0.00002 -0.00003 -3.12504 D78 0.00480 -0.00000 0.00003 0.00020 0.00023 0.00503 D79 -3.05433 -0.00003 0.00001 -0.00197 -0.00196 -3.05629 D80 0.08633 -0.00002 0.00000 -0.00182 -0.00181 0.08452 D81 0.09966 -0.00002 -0.00004 -0.00221 -0.00225 0.09741 D82 -3.04286 -0.00002 -0.00004 -0.00206 -0.00210 -3.04496 D83 -3.13905 0.00000 0.00000 0.00014 0.00014 -3.13891 D84 0.00982 0.00000 0.00000 0.00018 0.00018 0.01000 D85 0.00347 -0.00000 0.00000 -0.00001 -0.00001 0.00346 D86 -3.13085 -0.00000 0.00001 0.00002 0.00003 -3.13082 D87 3.13937 -0.00000 -0.00000 -0.00018 -0.00018 3.13919 D88 -0.00088 -0.00001 -0.00000 -0.00030 -0.00030 -0.00118 D89 -0.00312 0.00000 -0.00001 -0.00003 -0.00003 -0.00316 D90 3.13981 -0.00000 -0.00001 -0.00015 -0.00016 3.13966 D91 -0.00135 0.00000 -0.00000 0.00003 0.00003 -0.00132 D92 -3.14042 0.00000 0.00000 0.00006 0.00006 -3.14037 D93 3.13312 -0.00000 -0.00000 -0.00000 -0.00001 3.13312 D94 -0.00595 0.00000 -0.00000 0.00002 0.00002 -0.00593 D95 -0.00115 0.00000 -0.00000 -0.00001 -0.00002 -0.00117 D96 -3.14155 0.00000 -0.00000 -0.00002 -0.00002 -3.14157 D97 3.13793 0.00000 -0.00000 -0.00004 -0.00004 3.13789 D98 -0.00247 -0.00000 -0.00000 -0.00005 -0.00005 -0.00252 D99 0.00149 -0.00000 0.00000 -0.00002 -0.00002 0.00147 D100 -3.14098 -0.00000 0.00000 0.00004 0.00004 -3.14094 D101 -3.14130 -0.00000 0.00000 -0.00002 -0.00001 -3.14131 D102 -0.00058 0.00000 0.00000 0.00004 0.00005 -0.00054 D103 0.00067 0.00000 0.00000 0.00005 0.00005 0.00072 D104 3.14090 0.00000 0.00000 0.00017 0.00017 3.14107 D105 -3.14004 -0.00000 0.00000 -0.00001 -0.00001 -3.14006 D106 0.00019 0.00000 0.00000 0.00011 0.00011 0.00030 Item Value Threshold Converged? Maximum Force 0.000772 0.000002 NO RMS Force 0.000180 0.000001 NO Maximum Displacement 0.063798 0.000006 NO RMS Displacement 0.007323 0.000004 NO Predicted change in Energy=-2.435254D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.182468 5.347664 7.722932 2 9 0 -0.347774 7.438008 1.449057 3 9 0 2.961360 10.161374 4.808064 4 8 0 2.710085 5.926788 5.034073 5 1 0 1.761327 5.743652 4.997863 6 7 0 5.183758 6.073650 1.634220 7 7 0 4.921042 8.138626 2.522631 8 7 0 4.748864 7.187870 3.468639 9 7 0 1.876477 7.719705 8.748893 10 7 0 -0.092958 9.136657 15.960857 11 6 0 5.178374 7.419772 1.444850 12 6 0 4.905078 5.966849 2.920336 13 6 0 4.407996 7.541866 4.823815 14 6 0 2.906243 7.317875 5.132683 15 6 0 2.011089 8.106131 4.115506 16 6 0 1.190964 7.408997 3.222332 17 6 0 0.436577 8.122919 2.302174 18 6 0 0.420206 9.520008 2.289127 19 6 0 1.263490 10.190270 3.151543 20 6 0 2.056018 9.497683 4.024241 21 6 0 2.554628 7.838244 6.469421 22 6 0 2.196769 7.116489 7.594836 23 6 0 1.750781 5.496521 9.349532 24 6 0 1.634233 6.839885 9.731372 25 6 0 1.266510 7.315685 11.074419 26 6 0 1.104910 6.431038 12.149614 27 6 0 0.755016 6.901606 13.405671 28 6 0 0.562028 8.275499 13.604787 29 6 0 0.724042 9.169391 12.536776 30 6 0 1.073567 8.688365 11.285309 31 6 0 0.200992 8.765198 14.899104 32 1 0 5.376565 7.885020 0.488612 33 1 0 4.807778 5.054107 3.489964 34 1 0 1.166346 6.326615 3.183292 35 1 0 -0.296401 10.027389 1.644256 36 1 0 2.566702 8.915744 6.597291 37 1 0 1.591527 4.614448 9.954753 38 1 0 1.257401 5.365079 12.018509 39 1 0 0.632553 6.212350 14.233922 40 1 0 0.574742 10.232172 12.693499 41 1 0 1.200633 9.371816 10.453278 42 1 0 4.664021 8.590188 4.963184 43 1 0 4.988971 6.926787 5.515761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.080478 0.000000 3 F 5.681103 5.445183 0.000000 4 O 2.800665 4.948397 4.248051 0.000000 5 H 2.785707 4.462418 4.581744 0.966951 0.000000 6 N 6.826947 5.700316 5.632214 4.207092 4.809993 7 N 6.506334 5.422531 3.626992 4.010972 4.674022 8 N 5.298279 5.487896 3.719000 2.863133 3.653721 9 N 2.602461 7.636377 4.761182 4.208246 4.241258 10 N 9.348659 14.613099 11.608776 11.728380 11.624891 11 C 7.258333 5.526180 4.872653 4.604777 5.206678 12 C 5.555261 5.649905 4.993556 3.047537 3.774800 13 C 4.262907 5.832420 2.992462 2.352782 3.204485 14 C 3.333912 4.916519 2.862500 1.408305 1.951202 15 C 4.544451 3.622233 2.367842 2.466150 2.534215 16 C 5.048522 2.347990 3.636541 2.790534 2.500240 17 C 6.335203 1.346149 4.099917 4.177931 3.831790 18 C 7.073914 2.372812 3.635087 5.068482 4.837016 19 C 6.722570 3.615186 2.372270 4.879942 4.840367 20 C 5.560482 4.080692 1.369127 3.768137 3.889413 21 C 2.812966 5.812760 2.884869 2.395423 2.679949 22 C 1.773515 6.659480 4.197859 2.869911 2.969606 23 C 1.689479 8.401833 6.622030 4.441686 4.358693 24 C 2.561467 8.537145 6.085434 4.904673 4.860451 25 C 3.993062 9.760557 7.087853 6.363860 6.296083 26 C 4.682984 10.845561 8.441573 7.311755 7.214632 27 C 6.061837 12.019338 9.455838 8.651948 8.546622 28 C 6.767145 12.218465 9.311050 9.142632 9.051392 29 C 6.317095 11.273153 8.106948 8.411265 8.345469 30 C 5.008041 10.016759 6.905666 7.027264 6.976842 31 C 8.191656 13.526505 10.554526 10.567448 10.468952 32 H 8.305169 5.821540 5.447263 5.621922 6.163502 33 H 4.989635 6.035562 5.588455 2.747028 3.468444 34 H 4.753860 2.556428 4.535123 2.443028 1.996627 35 H 8.061942 2.597236 4.543198 6.111035 5.816470 36 H 3.761102 6.097720 2.215555 3.376101 3.642659 37 H 2.422363 9.169528 7.689814 5.214068 5.086717 38 H 4.394091 10.889763 8.826009 7.155987 7.048881 39 H 6.748548 12.880840 10.481647 9.435830 9.316576 40 H 7.151904 11.623075 8.238995 9.042279 8.987636 41 H 4.961107 9.338799 5.965903 6.596548 6.575675 42 H 4.928314 6.228539 2.322013 3.304026 4.065662 43 H 3.904061 6.729062 3.882602 2.534825 3.476452 6 7 8 9 10 6 N 0.000000 7 N 2.263277 0.000000 8 N 2.189911 1.352225 0.000000 9 N 8.016619 6.943429 6.034446 0.000000 10 N 15.571714 14.377836 13.538705 7.609129 0.000000 11 C 1.359388 1.320826 2.081821 8.021317 15.538632 12 C 1.320289 2.207949 1.347565 6.798309 14.320727 13 C 3.595967 2.432033 1.441529 4.674019 12.117576 14 C 4.355963 3.397855 2.486201 3.781384 11.382115 15 C 4.511495 3.317549 2.959232 4.651422 12.074822 16 C 4.499739 3.864638 3.573265 5.577576 12.919106 17 C 5.213578 4.489908 4.564075 6.617861 13.706484 18 C 5.915887 4.713838 5.056422 6.862244 13.686726 19 C 5.883650 4.240573 4.611160 6.148966 12.923954 20 C 5.217180 3.508594 3.591010 5.051314 12.133887 21 C 5.779731 4.611648 3.773904 2.381162 9.938961 22 C 6.748226 5.847537 4.852194 1.341008 8.905854 23 C 8.464304 7.977333 6.814255 2.306321 7.769143 24 C 8.874126 8.028436 7.003131 1.340906 6.860382 25 C 10.295865 9.336268 8.366063 2.437901 5.389004 26 C 11.284424 10.495595 9.445132 3.717644 4.825022 27 C 12.604218 11.718641 10.713420 4.859273 3.499070 28 C 13.019332 11.909405 11.020619 5.061263 2.592618 29 C 12.179425 10.906896 10.117150 4.216367 3.520354 30 C 10.810824 9.585917 8.766962 2.831320 4.839679 31 C 14.423229 13.260790 12.402687 6.459520 1.162630 32 H 2.151896 2.099774 3.124194 8.972747 16.458209 33 H 2.150491 3.234628 2.134683 6.584397 14.007413 34 H 4.313144 4.221090 3.695622 5.781082 13.143377 35 H 6.757537 5.617890 6.070086 7.779632 14.345726 36 H 6.289559 4.769663 4.187582 2.556621 9.736475 37 H 9.179579 8.873666 7.659045 3.343339 7.704618 38 H 11.124379 10.549243 9.413457 4.076507 5.620531 39 H 13.397208 12.619667 11.566632 5.822800 3.472786 40 H 12.682428 11.256989 10.573037 4.854577 3.510214 41 H 10.223452 8.846319 8.132942 2.468029 5.662341 42 H 4.205365 2.495249 2.051185 4.781186 11.994844 43 H 3.978963 3.229860 2.077625 4.557355 11.824109 11 12 13 14 15 11 C 0.000000 12 C 2.088717 0.000000 13 C 3.467822 2.520119 0.000000 14 C 4.332791 3.273391 1.549462 0.000000 15 C 4.199427 3.792114 2.562276 1.567577 0.000000 16 C 4.365662 3.995703 3.596067 2.569032 1.398700 17 C 4.869709 4.999827 4.740092 3.841761 2.401572 18 C 5.269152 5.756514 5.122515 4.372137 2.804571 19 C 5.090656 5.581390 4.438295 3.856710 2.414905 20 C 4.551932 4.669319 3.161699 2.589032 1.395265 21 C 5.683791 4.650026 2.496163 1.476918 2.430661 22 C 6.841365 5.523365 3.570578 2.570235 3.622099 23 C 8.827870 7.176723 5.632614 4.736480 5.854302 24 C 9.031259 7.605973 5.680726 4.795250 5.769172 25 C 10.394331 9.030371 6.999296 6.163843 7.043129 26 C 11.496202 9.991812 8.112438 7.298534 8.256754 27 C 12.763065 11.315433 9.348928 8.558235 9.451760 28 C 13.034837 11.762204 9.614321 8.842451 9.600777 29 C 12.080276 10.964180 8.701156 7.937929 8.585150 30 C 10.737477 9.594785 7.360964 6.564431 7.254242 31 C 14.408382 13.170044 10.986668 10.236997 10.954306 32 H 1.081724 3.132885 4.455319 5.290703 4.952745 33 H 3.149001 1.080297 2.850952 3.382160 4.186601 34 H 4.507055 3.765196 3.830985 2.794631 2.179287 35 H 6.067339 6.720994 6.198288 5.455961 3.888807 36 H 5.967111 5.261557 2.902262 2.193981 2.668977 37 H 9.651620 7.892505 6.544372 5.682373 6.816501 38 H 11.462900 9.820612 8.150354 7.344842 8.398742 39 H 13.626545 12.095948 10.226030 9.445867 10.386005 40 H 12.475381 11.509105 9.157702 8.431783 8.953497 41 H 10.039157 9.058804 6.732514 5.952858 6.513536 42 H 3.743408 3.333653 1.088096 2.176533 2.826821 43 H 4.105024 2.768528 1.092997 2.153475 3.495618 16 17 18 19 20 16 C 0.000000 17 C 1.387615 0.000000 18 C 2.433374 1.397246 0.000000 19 C 2.783119 2.383097 1.379905 0.000000 20 C 2.398747 2.734608 2.384743 1.367253 0.000000 21 C 3.547876 4.683283 4.985875 4.267011 2.996874 22 C 4.496220 5.667755 6.089632 5.482882 4.294070 23 C 6.443100 7.634812 8.234573 7.789981 6.667922 24 C 6.548891 7.633711 8.002745 7.393015 6.309764 25 C 7.853005 8.848316 9.097066 8.428239 7.422226 26 C 8.981101 10.014050 10.355663 9.753064 8.736738 27 C 10.205287 11.175002 11.425658 10.780584 9.820562 28 C 10.437517 11.304339 11.384774 10.650292 9.773054 29 C 9.490831 10.291979 10.258146 9.455993 8.622365 30 C 8.164690 9.023426 9.058134 8.273448 7.371791 31 C 11.796878 12.615494 12.634449 11.881285 11.056233 32 H 5.021860 5.267740 5.520918 5.415050 5.111496 33 H 4.324174 5.471367 6.374722 6.249535 5.253857 34 H 1.083366 2.129705 3.399120 3.865007 3.399175 35 H 3.399787 2.144089 1.089412 2.175248 3.388037 36 H 3.943766 4.859428 4.851068 3.898200 2.687013 37 H 7.300374 8.497368 9.175965 8.802333 7.696279 38 H 9.030767 10.133440 10.612502 10.094830 9.034629 39 H 11.090487 12.085334 12.396121 11.791567 10.819299 40 H 9.902174 10.604135 10.429861 9.566873 8.825513 41 H 7.492619 8.281548 8.202706 7.347731 6.486913 42 H 4.060530 5.017031 5.101481 4.172040 2.916649 43 H 4.462869 5.699313 6.165191 5.488084 4.175686 21 22 23 24 25 21 C 0.000000 22 C 1.384035 0.000000 23 C 3.798009 2.429436 0.000000 24 C 3.533294 2.226598 1.401433 0.000000 25 C 4.810231 3.607292 2.553256 1.471524 0.000000 26 C 6.028806 4.733709 3.021743 2.509030 1.401699 27 C 7.226856 5.990879 4.406595 3.778532 2.422359 28 C 7.421259 6.335234 5.219487 4.267781 2.796480 29 C 6.475785 5.550324 4.970181 3.758369 2.422599 30 C 5.109699 4.165569 3.793906 2.479102 1.402124 31 C 8.801045 7.749432 6.624489 5.697935 4.226657 32 H 6.613289 7.823054 9.867479 10.026264 11.369961 33 H 4.658892 5.284011 6.623859 7.226034 8.670598 34 H 3.874403 4.598630 6.249251 6.584810 7.953501 35 H 6.016888 7.078039 9.170114 8.904435 9.935995 36 H 1.085127 2.090278 4.464486 3.873131 4.929032 37 H 4.844375 3.492240 1.081530 2.237028 2.942103 38 H 6.212224 4.849612 2.717378 2.747372 2.167084 39 H 8.162437 6.880530 5.061631 4.655118 3.406128 40 H 6.956291 6.191511 5.915368 4.626481 3.406737 41 H 4.478422 3.774848 4.066797 2.668301 2.148914 42 H 2.698835 3.896757 6.107192 5.914287 7.107364 43 H 2.768799 3.486393 5.218174 5.388246 6.701241 26 27 28 29 30 26 C 0.000000 27 C 1.386196 0.000000 28 C 2.411283 1.401596 0.000000 29 C 2.791690 2.428742 1.402120 0.000000 30 C 2.417340 2.791042 2.410831 1.385541 0.000000 31 C 3.718208 2.451583 1.430178 2.453069 3.718441 32 H 12.503602 13.754135 13.977349 12.978977 11.650314 33 H 9.518230 10.870114 11.432997 10.745105 9.376544 34 H 8.967140 10.246797 10.619365 9.785943 8.439737 35 H 11.191959 12.215026 12.118594 10.973807 9.829532 36 H 6.256108 7.327550 7.316668 6.223922 4.925308 37 H 2.890364 4.223704 5.271233 5.307247 4.316881 38 H 1.084762 2.130146 3.386792 3.876321 3.408168 39 H 2.148322 1.084468 2.158094 3.410684 3.875495 40 H 3.876276 3.410624 2.158513 1.084599 2.148294 41 H 3.396307 3.875195 3.397313 2.146877 1.084218 42 H 8.305057 9.455539 9.570929 8.556764 7.271194 43 H 7.703227 8.954199 9.319291 8.515488 7.191747 31 32 33 34 35 31 C 0.000000 32 H 15.337000 0.000000 33 H 12.851582 4.164818 0.000000 34 H 12.005784 5.236017 3.869542 0.000000 35 H 13.324095 6.173152 7.361577 4.266613 0.000000 36 H 8.633617 6.802477 5.439683 4.507769 5.828007 37 H 6.603705 10.706587 7.234022 6.997499 10.095968 38 H 4.579807 12.500246 9.243266 8.887852 11.479397 39 H 2.673153 14.636838 11.584760 11.064105 13.187765 40 H 2.675144 13.323884 11.376995 10.297933 11.085422 41 H 4.597025 10.906124 8.952199 7.882077 8.959339 42 H 10.893657 4.585496 3.833395 4.530509 6.138943 43 H 10.693532 5.132316 2.764709 4.518084 7.248272 36 37 38 39 40 36 H 0.000000 37 H 5.542983 0.000000 38 H 6.611436 2.221300 0.000000 39 H 8.328709 4.667355 2.452826 0.000000 40 H 6.547109 6.331935 4.960870 4.305255 0.000000 41 H 4.116161 4.799362 4.301990 4.959659 2.480029 42 H 2.678627 7.082548 8.472544 10.385250 8.898094 43 H 3.315576 6.049313 7.658282 9.772161 9.051569 41 42 43 41 H 0.000000 42 H 6.538129 0.000000 43 H 6.686460 1.782649 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): 0.3150806 0.0583232 0.0551666 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 2801.2643421944 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-83015.chk" B after Tr= -0.000138 0.001099 -0.001702 Rot= 1.000000 -0.000087 -0.000020 -0.000012 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= 37340352. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 753. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2119 386. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 753. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2496 1737. Error on total polarization charges = 0.00820 SCF Done: E(RAPF) = -1753.54014386 A.U. after 11 cycles NFock= 11 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 0.000135861 -0.000219013 -0.000166304 2 9 0.000157617 0.000111469 0.000168861 3 9 -0.000165992 0.000183952 -0.000133959 4 8 -0.000128742 -0.000382445 0.000139795 5 1 0.000093774 -0.000000444 -0.000085139 6 7 -0.000157313 -0.000176705 0.000168001 7 7 -0.000137681 0.000181634 -0.000059738 8 7 -0.000014007 -0.000048189 0.000098386 9 7 0.000050832 0.000054470 -0.000225229 10 7 -0.000000973 0.000902855 -0.000261172 11 6 0.000127666 0.000013756 0.000264115 12 6 0.000075632 -0.000098885 -0.000346481 13 6 0.000160878 -0.000030978 -0.000102606 14 6 0.000386469 0.000574080 -0.000283724 15 6 -0.000244807 -0.000581152 -0.000080466 16 6 0.000060694 0.000117605 0.000078943 17 6 -0.000142522 -0.000424359 -0.000139161 18 6 0.000079449 0.000526291 0.000064261 19 6 0.000077022 -0.000459458 -0.000014163 20 6 -0.000103076 0.000681562 0.000073032 21 6 -0.000147635 0.000065988 0.000181989 22 6 -0.000172788 0.000221602 0.000196872 23 6 -0.000103069 0.000149256 0.000191515 24 6 0.000089468 -0.000266564 -0.000103633 25 6 0.000030011 -0.000019848 -0.000003132 26 6 -0.000056410 0.000047100 0.000149035 27 6 0.000005095 -0.000217208 0.000102452 28 6 -0.000016465 0.001179064 -0.000323793 29 6 0.000083121 -0.000167840 -0.000251772 30 6 -0.000046489 0.000271392 0.000074898 31 6 0.000012199 -0.001952358 0.000559274 32 1 -0.000016552 -0.000009698 0.000050769 33 1 0.000014238 0.000017064 -0.000018232 34 1 0.000004740 -0.000039544 -0.000042170 35 1 0.000001479 -0.000001596 0.000030297 36 1 0.000053338 -0.000075221 0.000039099 37 1 -0.000006125 0.000029602 -0.000009004 38 1 -0.000017432 0.000022408 0.000036650 39 1 0.000005387 -0.000002336 -0.000011550 40 1 0.000009048 0.000008982 -0.000025418 41 1 -0.000000233 -0.000030956 0.000018602 42 1 -0.000006987 -0.000146695 0.000056803 43 1 -0.000028719 -0.000008642 -0.000056803 ------------------------------------------------------------------- Cartesian Forces: Max 0.001952358 RMS 0.000281962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002061994 RMS 0.000180014 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= 1.30D-05 DEPred=-2.44D-05 R=-5.36D-01 Trust test=-5.36D-01 RLast= 3.98D-02 DXMaxT set to 1.26D-01 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00229 0.00823 0.01059 0.01135 0.01180 Eigenvalues --- 0.01325 0.01424 0.01550 0.01635 0.01689 Eigenvalues --- 0.01706 0.01784 0.01819 0.01954 0.02030 Eigenvalues --- 0.02067 0.02067 0.02100 0.02129 0.02130 Eigenvalues --- 0.02137 0.02171 0.02172 0.02192 0.02203 Eigenvalues --- 0.02206 0.02212 0.02250 0.02273 0.02279 Eigenvalues --- 0.02314 0.02448 0.02462 0.02510 0.02543 Eigenvalues --- 0.03232 0.04379 0.05323 0.05697 0.07238 Eigenvalues --- 0.07268 0.08090 0.09418 0.10933 0.12864 Eigenvalues --- 0.15732 0.15979 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16005 0.16014 0.16018 Eigenvalues --- 0.16210 0.17091 0.19891 0.21927 0.22154 Eigenvalues --- 0.22701 0.22970 0.23485 0.23589 0.23691 Eigenvalues --- 0.23712 0.23902 0.24653 0.24905 0.24965 Eigenvalues --- 0.24982 0.24995 0.24999 0.25450 0.25752 Eigenvalues --- 0.26603 0.27588 0.27971 0.29087 0.33309 Eigenvalues --- 0.34304 0.34417 0.34946 0.35060 0.35114 Eigenvalues --- 0.35303 0.35355 0.35369 0.35440 0.35526 Eigenvalues --- 0.35528 0.35783 0.35800 0.35878 0.36381 Eigenvalues --- 0.39697 0.40976 0.41589 0.42335 0.42803 Eigenvalues --- 0.43739 0.44104 0.44295 0.45372 0.45566 Eigenvalues --- 0.45998 0.46591 0.46644 0.46669 0.48139 Eigenvalues --- 0.48641 0.49450 0.51435 0.51886 0.52544 Eigenvalues --- 0.53122 0.53849 0.54238 0.55784 0.56980 Eigenvalues --- 0.59446 0.63207 1.26230 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-6.14787499D-05. EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.41185 0.33041 0.25775 Iteration 1 RMS(Cart)= 0.00536481 RMS(Int)= 0.00006088 Iteration 2 RMS(Cart)= 0.00006264 RMS(Int)= 0.00000159 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000159 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35146 0.00017 -0.00046 0.00074 0.00027 3.35173 R2 3.19265 0.00013 -0.00040 0.00033 -0.00007 3.19259 R3 2.54385 -0.00026 0.00029 -0.00044 -0.00015 2.54370 R4 2.58728 -0.00010 -0.00119 0.00252 0.00133 2.58860 R5 1.82727 -0.00009 -0.00092 0.00133 0.00041 1.82769 R6 2.66131 0.00038 -0.00011 0.00031 0.00019 2.66150 R7 2.56887 0.00009 0.00029 -0.00042 -0.00013 2.56874 R8 2.49499 -0.00031 0.00003 -0.00009 -0.00007 2.49492 R9 2.55533 -0.00005 -0.00037 0.00061 0.00025 2.55558 R10 2.49600 -0.00008 -0.00005 0.00006 0.00001 2.49601 R11 2.54653 0.00016 -0.00021 0.00034 0.00014 2.54667 R12 2.72409 -0.00015 0.00037 -0.00068 -0.00031 2.72379 R13 2.53414 -0.00021 -0.00035 0.00057 0.00022 2.53436 R14 2.53394 0.00007 0.00076 -0.00149 -0.00074 2.53321 R15 2.19705 0.00005 0.00014 -0.00021 -0.00007 2.19698 R16 2.04416 -0.00005 -0.00026 0.00037 0.00011 2.04428 R17 2.04146 -0.00002 -0.00025 0.00038 0.00012 2.04159 R18 2.92806 -0.00003 0.00010 -0.00005 0.00005 2.92811 R19 2.05620 -0.00014 -0.00036 0.00036 0.00001 2.05621 R20 2.06547 -0.00005 -0.00039 0.00051 0.00013 2.06559 R21 2.96229 0.00021 0.00326 -0.00494 -0.00168 2.96061 R22 2.79097 0.00018 -0.00102 0.00198 0.00096 2.79193 R23 2.64316 -0.00006 -0.00027 0.00040 0.00013 2.64329 R24 2.63667 0.00067 0.00132 -0.00127 0.00005 2.63672 R25 2.62221 -0.00002 -0.00018 0.00024 0.00006 2.62227 R26 2.04726 0.00004 -0.00018 0.00036 0.00018 2.04745 R27 2.64041 0.00026 0.00053 -0.00080 -0.00027 2.64014 R28 2.60764 -0.00028 -0.00024 0.00056 0.00032 2.60796 R29 2.05869 -0.00002 -0.00013 0.00022 0.00009 2.05878 R30 2.58373 -0.00028 -0.00014 0.00020 0.00006 2.58380 R31 2.61545 -0.00005 0.00032 -0.00092 -0.00060 2.61485 R32 2.05059 -0.00007 -0.00026 0.00024 -0.00002 2.05057 R33 2.64832 -0.00015 -0.00029 0.00071 0.00042 2.64875 R34 2.04380 -0.00003 -0.00014 0.00018 0.00004 2.04384 R35 2.78078 0.00007 0.00016 -0.00019 -0.00003 2.78074 R36 2.64883 0.00009 0.00026 -0.00035 -0.00009 2.64874 R37 2.64963 0.00012 0.00013 -0.00005 0.00008 2.64971 R38 2.61953 -0.00016 -0.00004 -0.00010 -0.00014 2.61939 R39 2.04990 -0.00003 -0.00032 0.00046 0.00014 2.05004 R40 2.64863 0.00005 0.00014 -0.00016 -0.00001 2.64862 R41 2.04935 -0.00001 -0.00022 0.00032 0.00010 2.04945 R42 2.64962 0.00012 0.00017 -0.00015 0.00001 2.64963 R43 2.70265 -0.00009 -0.00026 0.00032 0.00006 2.70270 R44 2.61829 -0.00014 -0.00011 0.00001 -0.00010 2.61820 R45 2.04960 0.00000 -0.00020 0.00032 0.00012 2.04971 R46 2.04887 -0.00003 -0.00017 0.00021 0.00004 2.04892 A1 1.55452 -0.00011 0.00002 -0.00029 -0.00027 1.55425 A2 1.90326 0.00004 0.00155 -0.00213 -0.00058 1.90267 A3 1.78745 -0.00007 -0.00119 0.00198 0.00079 1.78824 A4 1.78545 -0.00019 -0.00135 0.00213 0.00079 1.78624 A5 1.91523 0.00008 0.00087 -0.00133 -0.00046 1.91477 A6 2.11196 -0.00013 -0.00024 0.00035 0.00011 2.11207 A7 2.25548 0.00006 -0.00063 0.00098 0.00036 2.25584 A8 1.95903 -0.00006 -0.00032 0.00014 -0.00017 1.95886 A9 2.01090 0.00018 0.00147 -0.00240 -0.00093 2.00998 A10 2.15115 -0.00007 -0.00067 0.00115 0.00048 2.15163 A11 2.12110 -0.00010 -0.00079 0.00124 0.00044 2.12154 A12 1.92573 0.00001 0.00019 -0.00038 -0.00019 1.92554 A13 2.21554 -0.00001 0.00019 -0.00026 -0.00007 2.21548 A14 2.14191 0.00000 -0.00038 0.00064 0.00026 2.14217 A15 1.96176 -0.00016 -0.00025 -0.00006 -0.00031 1.96145 A16 1.87692 0.00009 0.00051 -0.00018 0.00033 1.87726 A17 1.90844 0.00002 -0.00057 0.00047 -0.00010 1.90834 A18 1.91962 0.00006 0.00093 -0.00113 -0.00020 1.91943 A19 1.88350 0.00003 0.00013 -0.00037 -0.00024 1.88326 A20 1.91348 -0.00003 -0.00079 0.00133 0.00053 1.91401 A21 1.83779 -0.00021 -0.00130 0.00121 -0.00008 1.83771 A22 1.95167 -0.00005 -0.00071 0.00074 0.00003 1.95170 A23 1.95869 0.00000 -0.00081 -0.00040 -0.00122 1.95747 A24 1.92988 0.00028 0.00061 0.00061 0.00123 1.93111 A25 1.93931 0.00010 0.00015 0.00038 0.00054 1.93985 A26 1.84853 -0.00012 0.00203 -0.00246 -0.00044 1.84809 A27 2.09274 -0.00028 -0.00284 0.00360 0.00076 2.09350 A28 2.12418 0.00041 0.00307 -0.00336 -0.00029 2.12389 A29 2.06485 -0.00013 -0.00018 -0.00031 -0.00049 2.06436 A30 2.07807 0.00009 0.00091 -0.00144 -0.00053 2.07754 A31 2.13447 -0.00002 -0.00115 0.00195 0.00081 2.13528 A32 2.06892 -0.00007 0.00043 -0.00082 -0.00039 2.06853 A33 2.06604 -0.00002 -0.00021 0.00017 -0.00003 2.06601 A34 2.08977 0.00003 0.00064 -0.00105 -0.00041 2.08936 A35 2.12586 -0.00001 -0.00045 0.00095 0.00050 2.12636 A36 2.06313 -0.00009 -0.00067 0.00149 0.00083 2.06395 A37 2.07022 0.00005 0.00031 -0.00069 -0.00038 2.06984 A38 2.14804 0.00003 0.00039 -0.00082 -0.00043 2.14761 A39 2.10262 0.00028 0.00156 -0.00346 -0.00190 2.10072 A40 2.05704 0.00041 0.00251 -0.00357 -0.00105 2.05600 A41 2.09805 -0.00027 -0.00137 0.00068 -0.00068 2.09736 A42 2.12738 -0.00014 -0.00127 0.00300 0.00173 2.12911 A43 2.23164 -0.00008 -0.00007 -0.00107 -0.00113 2.23051 A44 2.04189 0.00007 0.00071 -0.00049 0.00022 2.04211 A45 2.00962 0.00001 -0.00064 0.00154 0.00091 2.01053 A46 1.96552 0.00009 0.00030 -0.00008 0.00022 1.96573 A47 2.19066 -0.00007 -0.00026 -0.00018 -0.00044 2.19022 A48 2.12582 -0.00002 -0.00011 0.00032 0.00021 2.12603 A49 1.94769 0.00001 0.00013 -0.00007 0.00006 1.94774 A50 2.09964 0.00001 -0.00063 0.00100 0.00037 2.10001 A51 2.23581 -0.00002 0.00052 -0.00094 -0.00042 2.23539 A52 1.99796 0.00007 -0.00014 0.00031 0.00017 1.99814 A53 2.09638 -0.00002 0.00016 -0.00016 -0.00000 2.09638 A54 2.18879 -0.00004 -0.00003 -0.00014 -0.00017 2.18861 A55 2.12332 -0.00004 -0.00054 0.00072 0.00018 2.12350 A56 2.08084 0.00004 0.00026 -0.00038 -0.00012 2.08072 A57 2.07903 0.00001 0.00028 -0.00034 -0.00006 2.07897 A58 2.10587 0.00006 -0.00012 0.00022 0.00010 2.10597 A59 2.10746 0.00001 0.00027 -0.00030 -0.00003 2.10743 A60 2.06983 -0.00007 -0.00015 0.00008 -0.00007 2.06976 A61 2.09006 -0.00006 -0.00036 0.00045 0.00008 2.09014 A62 2.09993 0.00002 -0.00021 0.00030 0.00009 2.10002 A63 2.09319 0.00004 0.00057 -0.00075 -0.00018 2.09302 A64 2.09533 0.00003 0.00064 -0.00088 -0.00024 2.09509 A65 2.09320 -0.00045 -0.00049 0.00016 -0.00033 2.09287 A66 2.09466 0.00042 -0.00015 0.00072 0.00057 2.09523 A67 2.08957 0.00003 -0.00043 0.00067 0.00024 2.08981 A68 2.09293 0.00001 0.00060 -0.00084 -0.00024 2.09269 A69 2.10068 -0.00004 -0.00017 0.00017 0.00000 2.10068 A70 2.10651 -0.00007 0.00000 -0.00012 -0.00012 2.10639 A71 2.07782 0.00002 0.00045 -0.00061 -0.00016 2.07766 A72 2.09886 0.00005 -0.00045 0.00072 0.00028 2.09913 A73 3.11726 0.00206 0.01579 0.01442 0.03021 3.14748 A74 3.14056 0.00005 0.00055 -0.00009 0.00047 3.14102 D1 -0.00665 0.00004 0.00174 -0.00039 0.00134 -0.00530 D2 3.08294 0.00000 0.00024 0.00095 0.00119 3.08413 D3 0.00055 -0.00004 -0.00209 0.00090 -0.00119 -0.00065 D4 3.13227 -0.00001 -0.00042 -0.00001 -0.00042 3.13185 D5 -2.89777 -0.00001 -0.00499 0.00922 0.00423 -2.89354 D6 -0.80109 0.00017 -0.00544 0.01112 0.00568 -0.79541 D7 1.27339 -0.00001 -0.00389 0.00820 0.00431 1.27770 D8 0.00360 -0.00008 -0.00046 0.00061 0.00015 0.00375 D9 3.13679 0.00001 0.00029 -0.00060 -0.00030 3.13649 D10 -0.00524 0.00004 0.00029 -0.00023 0.00006 -0.00518 D11 3.13700 0.00003 0.00112 -0.00165 -0.00054 3.13646 D12 -0.00288 -0.00005 -0.00022 0.00052 0.00030 -0.00257 D13 -3.11315 -0.00004 -0.00034 0.00050 0.00016 -3.11299 D14 -0.00049 0.00008 0.00043 -0.00071 -0.00028 -0.00077 D15 -3.13384 -0.00000 -0.00031 0.00047 0.00016 -3.13368 D16 0.00541 0.00000 -0.00005 -0.00019 -0.00024 0.00517 D17 -3.13680 0.00001 -0.00083 0.00116 0.00033 -3.13647 D18 3.11234 -0.00001 0.00010 -0.00020 -0.00009 3.11225 D19 -0.02986 -0.00000 -0.00068 0.00116 0.00047 -0.02939 D20 1.78468 0.00003 0.00159 -0.00172 -0.00014 1.78454 D21 -0.33062 -0.00000 0.00024 -0.00016 0.00008 -0.33054 D22 -2.40715 -0.00003 0.00121 -0.00191 -0.00070 -2.40785 D23 -1.31885 0.00005 0.00141 -0.00169 -0.00029 -1.31914 D24 2.84903 0.00001 0.00006 -0.00013 -0.00008 2.84896 D25 0.77250 -0.00001 0.00103 -0.00188 -0.00085 0.77165 D26 0.01112 -0.00002 -0.00087 -0.00025 -0.00111 0.01001 D27 -3.08067 0.00001 0.00058 -0.00152 -0.00094 -3.08161 D28 -0.01091 -0.00001 -0.00077 0.00096 0.00019 -0.01072 D29 3.14153 0.00000 0.00020 0.00019 0.00039 -3.14126 D30 1.13556 -0.00002 0.00131 -0.00163 -0.00032 1.13524 D31 -0.97544 0.00001 0.00261 -0.00358 -0.00098 -0.97641 D32 -3.02296 -0.00008 -0.00039 -0.00115 -0.00154 -3.02451 D33 -3.05696 0.00003 0.00243 -0.00267 -0.00024 -3.05720 D34 1.11522 0.00006 0.00373 -0.00462 -0.00089 1.11433 D35 -0.93230 -0.00003 0.00073 -0.00219 -0.00146 -0.93376 D36 -0.97022 0.00005 0.00209 -0.00193 0.00015 -0.97006 D37 -3.08122 0.00007 0.00338 -0.00388 -0.00050 -3.08172 D38 1.15444 -0.00002 0.00038 -0.00145 -0.00107 1.15337 D39 -0.04173 -0.00006 -0.00516 0.00230 -0.00286 -0.04459 D40 -3.12515 -0.00009 -0.00624 0.00378 -0.00246 -3.12761 D41 2.00016 -0.00017 -0.00682 0.00466 -0.00216 1.99800 D42 -1.08326 -0.00020 -0.00791 0.00615 -0.00176 -1.08501 D43 -2.18039 0.00004 -0.00507 0.00397 -0.00110 -2.18149 D44 1.01938 0.00001 -0.00615 0.00546 -0.00070 1.01868 D45 0.11076 -0.00003 0.00025 -0.00263 -0.00239 0.10837 D46 -3.02181 -0.00005 -0.00155 -0.00033 -0.00189 -3.02370 D47 -1.94175 0.00016 0.00231 -0.00416 -0.00185 -1.94360 D48 1.20886 0.00015 0.00051 -0.00185 -0.00135 1.20751 D49 2.24494 -0.00016 0.00023 -0.00359 -0.00336 2.24158 D50 -0.88763 -0.00018 -0.00157 -0.00129 -0.00286 -0.89049 D51 -3.10765 -0.00002 -0.00148 0.00216 0.00067 -3.10698 D52 -0.03008 -0.00003 0.00226 -0.00364 -0.00139 -0.03147 D53 -0.02227 0.00003 -0.00033 0.00062 0.00029 -0.02198 D54 3.05529 0.00001 0.00341 -0.00518 -0.00177 3.05352 D55 0.05671 -0.00001 0.00458 -0.00612 -0.00155 0.05516 D56 -3.12538 -0.00002 0.00129 -0.00283 -0.00155 -3.12693 D57 -3.02760 -0.00003 0.00360 -0.00479 -0.00119 -3.02880 D58 0.07349 -0.00004 0.00031 -0.00150 -0.00119 0.07230 D59 3.14147 -0.00001 -0.00020 0.00017 -0.00003 3.14144 D60 -0.05930 0.00000 -0.00057 0.00164 0.00107 -0.05823 D61 0.06148 0.00001 -0.00374 0.00564 0.00191 0.06339 D62 -3.13928 0.00002 -0.00412 0.00712 0.00300 -3.13628 D63 -3.11117 -0.00000 0.00097 -0.00123 -0.00026 -3.11143 D64 0.09280 0.00001 0.00048 -0.00103 -0.00055 0.09224 D65 0.09039 -0.00001 0.00138 -0.00277 -0.00138 0.08900 D66 -2.98884 0.00001 0.00089 -0.00257 -0.00168 -2.99051 D67 -0.03900 -0.00000 -0.00137 0.00181 0.00044 -0.03856 D68 3.03725 -0.00002 -0.00086 0.00161 0.00076 3.03800 D69 3.05763 0.00003 -0.00272 0.00356 0.00083 3.05846 D70 -0.04254 0.00003 0.00055 0.00029 0.00084 -0.04170 D71 0.07751 0.00002 0.00059 -0.00098 -0.00039 0.07712 D72 -3.12057 -0.00002 -0.00103 0.00047 -0.00056 -3.12113 D73 -3.07296 0.00004 0.00237 -0.00325 -0.00088 -3.07384 D74 0.01214 0.00000 0.00075 -0.00180 -0.00105 0.01109 D75 0.00572 0.00004 0.00212 -0.00126 0.00086 0.00658 D76 3.13580 0.00002 0.00109 -0.00045 0.00064 3.13644 D77 -3.12504 0.00001 0.00029 -0.00029 0.00001 -3.12504 D78 0.00503 -0.00001 -0.00074 0.00053 -0.00021 0.00483 D79 -3.05629 -0.00003 0.00097 -0.00331 -0.00234 -3.05863 D80 0.08452 -0.00002 0.00098 -0.00311 -0.00213 0.08239 D81 0.09741 -0.00001 0.00205 -0.00417 -0.00212 0.09530 D82 -3.04496 -0.00001 0.00207 -0.00397 -0.00190 -3.04686 D83 -3.13891 0.00000 -0.00009 0.00021 0.00013 -3.13878 D84 0.01000 0.00000 -0.00015 0.00019 0.00004 0.01004 D85 0.00346 -0.00000 -0.00010 0.00001 -0.00008 0.00338 D86 -3.13082 -0.00001 -0.00017 -0.00000 -0.00017 -3.13099 D87 3.13919 -0.00000 0.00013 -0.00027 -0.00014 3.13905 D88 -0.00118 -0.00000 0.00018 -0.00039 -0.00021 -0.00139 D89 -0.00316 0.00000 0.00014 -0.00007 0.00007 -0.00309 D90 3.13966 0.00000 0.00020 -0.00020 -0.00000 3.13965 D91 -0.00132 0.00000 -0.00002 0.00008 0.00006 -0.00126 D92 -3.14037 -0.00000 -0.00004 0.00004 -0.00000 -3.14037 D93 3.13312 0.00001 0.00005 0.00009 0.00015 3.13326 D94 -0.00593 0.00000 0.00003 0.00006 0.00009 -0.00585 D95 -0.00117 -0.00000 0.00009 -0.00011 -0.00002 -0.00119 D96 -3.14157 -0.00001 0.00005 -0.00018 -0.00012 3.14149 D97 3.13789 0.00000 0.00011 -0.00007 0.00004 3.13793 D98 -0.00252 -0.00000 0.00008 -0.00014 -0.00006 -0.00258 D99 0.00147 0.00000 -0.00005 0.00005 0.00001 0.00147 D100 -3.14094 -0.00000 -0.00008 0.00008 0.00000 -3.14094 D101 -3.14131 0.00001 -0.00001 0.00012 0.00011 -3.14121 D102 -0.00054 0.00000 -0.00004 0.00015 0.00010 -0.00043 D103 0.00072 -0.00000 -0.00007 0.00004 -0.00003 0.00069 D104 3.14107 -0.00000 -0.00012 0.00017 0.00004 3.14112 D105 -3.14006 -0.00000 -0.00003 0.00001 -0.00002 -3.14008 D106 0.00030 0.00000 -0.00009 0.00014 0.00005 0.00034 Item Value Threshold Converged? Maximum Force 0.002062 0.000002 NO RMS Force 0.000180 0.000001 NO Maximum Displacement 0.046400 0.000006 NO RMS Displacement 0.005368 0.000004 NO Predicted change in Energy=-2.942198D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.182699 5.349870 7.720050 2 9 0 -0.347827 7.435460 1.451714 3 9 0 2.956538 10.162696 4.811557 4 8 0 2.713349 5.929114 5.037270 5 1 0 1.764500 5.745860 4.998273 6 7 0 5.183501 6.071627 1.635460 7 7 0 4.919888 8.137449 2.519798 8 7 0 4.749488 7.188631 3.468256 9 7 0 1.878728 7.721008 8.749712 10 7 0 -0.093916 9.161211 15.950582 11 6 0 5.176604 7.417204 1.442792 12 6 0 4.906469 5.966689 2.922049 13 6 0 4.409761 7.545254 4.822855 14 6 0 2.908395 7.320642 5.133280 15 6 0 2.010786 8.106041 4.117427 16 6 0 1.191557 7.407586 3.224357 17 6 0 0.435724 8.120990 2.304939 18 6 0 0.417775 9.517915 2.291483 19 6 0 1.259617 10.190458 3.153799 20 6 0 2.052378 9.497729 4.026224 21 6 0 2.556889 7.841570 6.470390 22 6 0 2.198397 7.119025 7.594704 23 6 0 1.749142 5.496957 9.346277 24 6 0 1.634626 6.840124 9.730242 25 6 0 1.266752 7.314164 11.073851 26 6 0 1.100403 6.427867 12.146902 27 6 0 0.750327 6.896885 13.403406 28 6 0 0.561802 8.270976 13.605357 29 6 0 0.728562 9.166472 12.539413 30 6 0 1.078252 8.687092 11.287416 31 6 0 0.200425 8.758541 14.900419 32 1 0 5.373456 7.880790 0.485403 33 1 0 4.810429 5.054694 3.493207 34 1 0 1.169722 6.325130 3.183114 35 1 0 -0.299099 10.023955 1.645775 36 1 0 2.569399 8.919047 6.598313 37 1 0 1.587999 4.614439 9.950391 38 1 0 1.249237 5.361574 12.013720 39 1 0 0.624168 6.206291 14.230059 40 1 0 0.582703 10.229465 12.698341 41 1 0 1.209020 9.371773 10.456940 42 1 0 4.664819 8.594112 4.959981 43 1 0 4.991559 6.931620 5.515498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.074270 0.000000 3 F 5.676394 5.444740 0.000000 4 O 2.795429 4.949352 4.246564 0.000000 5 H 2.782044 4.460354 4.578675 0.967170 0.000000 6 N 6.822609 5.699947 5.637713 4.206457 4.806684 7 N 6.504262 5.420554 3.634354 4.010389 4.671083 8 N 5.295961 5.487257 3.723465 2.862525 3.651397 9 N 2.602863 7.635435 4.757371 4.205913 4.241173 10 N 9.351521 14.603420 11.592503 11.722951 11.622022 11 C 7.255433 5.524468 4.880061 4.604596 5.203585 12 C 5.551595 5.650380 4.997894 3.047187 3.772459 13 C 4.263010 5.831920 2.993825 2.352807 3.204060 14 C 3.331960 4.916309 2.860611 1.408407 1.951067 15 C 4.539265 3.621983 2.367719 2.465506 2.531206 16 C 5.042600 2.347923 3.636618 2.790768 2.497274 17 C 6.328860 1.346067 4.099537 4.178221 3.828961 18 C 7.068019 2.372335 3.634809 5.068382 4.834127 19 C 6.718186 3.615382 2.372441 4.880559 4.838538 20 C 5.555724 4.079465 1.369830 3.767507 3.886422 21 C 2.812515 5.812866 2.880810 2.394953 2.680860 22 C 1.773659 6.657306 4.193402 2.867322 2.969057 23 C 1.689443 8.395189 6.617447 4.436665 4.355149 24 C 2.561662 8.533380 6.081151 4.900773 4.858581 25 C 3.993167 9.757412 7.084196 6.360135 6.294440 26 C 4.682997 10.839727 8.438096 7.307340 7.211730 27 C 6.061805 12.014115 9.452658 8.647674 8.543984 28 C 6.767348 12.216241 9.308290 9.139233 9.050115 29 C 6.317216 11.273512 8.104078 8.408449 8.345210 30 C 5.008288 10.017052 6.902327 7.024551 6.976754 31 C 8.191834 13.524748 10.552390 10.564192 10.467811 32 H 8.302205 5.819378 5.455658 5.621806 6.160235 33 H 4.985809 6.036832 5.591658 2.747086 3.467076 34 H 4.749847 2.556078 4.535576 2.444894 1.996025 35 H 8.056253 2.596217 4.543193 6.111040 5.813759 36 H 3.761231 6.099075 2.211116 3.375986 3.643777 37 H 2.422591 9.161501 7.685289 5.208986 5.082788 38 H 4.393983 10.881525 8.822516 7.150985 7.044832 39 H 6.748532 12.874073 10.478610 9.431271 9.313336 40 H 7.152189 11.625789 8.236559 9.040171 8.988348 41 H 4.961281 9.341690 5.962359 6.594522 6.576689 42 H 4.929909 6.227121 2.323943 3.304001 4.065201 43 H 3.905340 6.728837 3.882872 2.534554 3.476703 6 7 8 9 10 6 N 0.000000 7 N 2.262558 0.000000 8 N 2.189796 1.352355 0.000000 9 N 8.015895 6.945063 6.034771 0.000000 10 N 15.566612 14.372623 13.533592 7.603818 0.000000 11 C 1.359319 1.320832 2.082589 8.022428 15.533703 12 C 1.320254 2.207755 1.347637 6.797536 14.316127 13 C 3.595795 2.432076 1.441365 4.675171 12.112834 14 C 4.355558 3.397582 2.485830 3.781414 11.376098 15 C 4.512774 3.319078 2.960330 4.650135 12.065103 16 C 4.499445 3.863878 3.572996 5.576736 12.910633 17 C 5.214353 4.489338 4.564117 6.616445 13.695480 18 C 5.917720 4.714534 5.057084 6.860903 13.673334 19 C 5.887869 4.244336 4.614006 6.147823 12.909263 20 C 5.220906 3.513159 3.594115 5.049578 12.120650 21 C 5.779995 4.612860 3.774470 2.381123 9.931882 22 C 6.746887 5.847937 4.851854 1.341125 8.902018 23 C 8.460601 7.976631 6.812853 2.306314 7.774347 24 C 8.871900 8.029104 7.002592 1.340516 6.860607 25 C 10.294079 9.337828 8.366020 2.437552 5.389389 26 C 11.282244 10.497251 9.445289 3.717379 4.833792 27 C 12.602327 11.720800 10.713805 4.858944 3.511129 28 C 13.018283 11.912194 11.021298 5.061032 2.592791 29 C 12.178700 10.909573 10.117588 4.215932 3.508928 30 C 10.809903 9.588087 8.767134 2.830905 4.831551 31 C 14.422542 13.264195 12.403747 6.459441 1.162593 32 H 2.152159 2.100086 3.125034 8.974267 16.453067 33 H 2.150480 3.234638 2.134953 6.582928 14.003652 34 H 4.309284 4.217610 3.693463 5.782575 13.139573 35 H 6.758692 5.617887 6.070316 7.778973 14.332270 36 H 6.290568 4.771790 4.188602 2.557507 9.727119 37 H 9.175463 8.872812 7.657646 3.343190 7.713901 38 H 11.121641 10.550532 9.413546 4.076388 5.633843 39 H 13.395133 12.621917 11.567181 5.822585 3.493908 40 H 12.682362 11.260126 10.573705 4.854247 3.489420 41 H 10.222817 8.848295 8.132818 2.467420 5.649964 42 H 4.205283 2.495615 2.051290 4.784002 11.990016 43 H 3.978836 3.230074 2.077463 4.557739 11.820496 11 12 13 14 15 11 C 0.000000 12 C 2.089298 0.000000 13 C 3.468324 2.520248 0.000000 14 C 4.332873 3.273381 1.549488 0.000000 15 C 4.201259 3.793512 2.562654 1.566688 0.000000 16 C 4.365165 3.996016 3.595968 2.568867 1.398767 17 C 4.869759 5.000940 4.739657 3.841116 2.401282 18 C 5.270647 5.758228 5.122030 4.371157 2.804486 19 C 5.095221 5.585111 4.439173 3.856509 2.416119 20 C 4.556697 4.672609 3.162915 2.588058 1.395293 21 C 5.685044 4.650422 2.497060 1.477426 2.429940 22 C 6.841392 5.522249 3.571407 2.569700 3.619510 23 C 8.826093 7.173567 5.633450 4.734875 5.849500 24 C 9.031083 7.603903 5.681640 4.794315 5.766085 25 C 10.394944 9.028571 7.000490 6.163232 7.040773 26 C 11.496616 9.989832 8.114313 7.297725 8.253335 27 C 12.763970 11.313603 9.350813 8.557559 9.448821 28 C 13.036614 11.760907 9.615914 8.842269 9.599353 29 C 12.082218 10.962992 8.702002 7.937857 8.584780 30 C 10.738982 9.593498 7.361610 6.564298 7.253688 31 C 14.410734 13.169003 10.988534 10.237073 10.953359 32 H 1.081785 3.133545 4.455871 5.290846 4.954785 33 H 3.149562 1.080362 2.851559 3.382615 4.187884 34 H 4.502938 3.762966 3.830836 2.795921 2.179902 35 H 6.067922 6.722219 6.197674 5.455146 3.888834 36 H 5.969291 5.262435 2.902842 2.194571 2.669798 37 H 9.649498 7.889133 6.545505 5.680804 6.811277 38 H 11.462737 9.818350 8.152663 7.343787 8.394254 39 H 13.627369 12.094073 10.228344 9.445151 10.382538 40 H 12.477985 11.508349 9.158310 8.432097 8.954353 41 H 10.040763 9.057610 6.732297 5.952846 6.514164 42 H 3.744016 3.333903 1.088099 2.176415 2.827013 43 H 4.105724 2.768449 1.093065 2.153370 3.495551 16 17 18 19 20 16 C 0.000000 17 C 1.387645 0.000000 18 C 2.433614 1.397104 0.000000 19 C 2.784598 2.383707 1.380073 0.000000 20 C 2.398478 2.733460 2.383624 1.367286 0.000000 21 C 3.548127 4.682777 4.984897 4.266141 2.995219 22 C 4.494099 5.665030 6.086826 5.480570 4.291108 23 C 6.437337 7.628307 8.228655 7.785587 6.663415 24 C 6.545599 7.629752 7.999152 7.390195 6.306601 25 C 7.850410 8.845078 9.094354 8.426170 7.419853 26 C 8.976635 10.008632 10.351023 9.749787 8.733598 27 C 10.201399 11.170201 11.421700 10.777822 9.817906 28 C 10.435861 11.302117 11.383292 10.649245 9.771721 29 C 9.490959 10.291902 10.258663 9.456231 8.621868 30 C 8.164735 9.023204 9.058329 8.273375 7.370955 31 C 11.795671 12.613800 12.633652 11.880882 11.055508 32 H 5.021362 5.267790 5.522760 5.420201 5.116782 33 H 4.324883 5.472860 6.376510 6.252962 5.256567 34 H 1.083462 2.129568 3.399162 3.866484 3.399308 35 H 3.399906 2.143767 1.089461 2.175191 3.387167 36 H 3.945445 4.860301 4.851485 3.898293 2.686601 37 H 7.293721 8.489793 9.169099 8.797356 7.691419 38 H 9.024544 10.126037 10.606055 10.090413 9.030665 39 H 11.085600 12.079325 12.391088 11.788169 10.816266 40 H 9.904044 10.606134 10.432459 9.568595 8.826155 41 H 7.494570 8.283572 8.205005 7.349059 6.487005 42 H 4.060022 5.015809 5.100165 4.172052 2.917751 43 H 4.462722 5.698941 6.164633 5.488629 4.176318 21 22 23 24 25 21 C 0.000000 22 C 1.383717 0.000000 23 C 3.797420 2.429186 0.000000 24 C 3.532719 2.226241 1.401656 0.000000 25 C 4.809831 3.607008 2.553322 1.471506 0.000000 26 C 6.028491 4.733476 3.021747 2.509102 1.401653 27 C 7.226536 5.990599 4.406555 3.778536 2.422322 28 C 7.421086 6.335091 5.219648 4.267880 2.796599 29 C 6.475429 5.550009 4.970215 3.758229 2.422512 30 C 5.109308 4.165295 3.794085 2.479039 1.402168 31 C 8.801089 7.749412 6.624572 5.698069 4.226808 32 H 6.614730 7.823263 9.865769 10.026410 11.371074 33 H 4.659263 5.282655 6.620083 7.223163 8.667699 34 H 3.876855 4.598974 6.245492 6.583786 7.953070 35 H 6.016343 7.075724 9.164428 8.901387 9.933956 36 H 1.085116 2.090579 4.464844 3.873591 4.929806 37 H 4.843917 3.492105 1.081554 2.237032 2.941747 38 H 6.211993 4.849458 2.717257 2.747527 2.167087 39 H 8.162232 6.880350 5.061625 4.655225 3.406163 40 H 6.956065 6.191318 5.915534 4.626423 3.406740 41 H 4.477818 3.774405 4.066878 2.668047 2.148876 42 H 2.700189 3.898831 6.110084 5.917258 7.110874 43 H 2.769015 3.487115 5.219808 5.389011 6.701926 26 27 28 29 30 26 C 0.000000 27 C 1.386121 0.000000 28 C 2.411272 1.401590 0.000000 29 C 2.791466 2.428576 1.402126 0.000000 30 C 2.417293 2.791019 2.410958 1.385490 0.000000 31 C 3.718045 2.451368 1.430210 2.453505 3.718800 32 H 12.504421 13.755588 13.979895 12.981802 11.652571 33 H 9.515058 10.866928 11.430261 10.742541 9.374068 34 H 8.964645 10.244860 10.619747 9.788164 8.441975 35 H 11.187678 12.211542 12.117990 10.975551 9.830847 36 H 6.257058 7.328538 7.317726 6.224674 4.925953 37 H 2.889798 4.223099 5.270875 5.306851 4.316709 38 H 1.084836 2.130098 3.386812 3.876171 3.408199 39 H 2.148357 1.084524 2.158024 3.410550 3.875528 40 H 3.876112 3.410470 2.158424 1.084661 2.148300 41 H 3.396226 3.875195 3.397525 2.147017 1.084241 42 H 8.309603 9.460193 9.575055 8.559760 7.273826 43 H 7.705218 8.955911 9.320002 8.514874 7.191015 31 32 33 34 35 31 C 0.000000 32 H 15.340254 0.000000 33 H 12.848934 4.165418 0.000000 34 H 12.006509 5.231550 3.868451 0.000000 35 H 13.324278 6.173938 7.363005 4.266399 0.000000 36 H 8.634974 6.805026 5.440323 4.511217 5.828957 37 H 6.603160 10.704426 7.230014 6.992671 10.089136 38 H 4.579566 12.500309 9.239881 8.883375 11.472987 39 H 2.672625 14.638144 11.581491 11.061046 13.182989 40 H 2.675612 13.327545 11.374815 10.301843 11.089591 41 H 4.597589 10.908580 8.949909 7.886197 8.963057 42 H 10.898172 4.586158 3.834071 4.530037 6.137500 43 H 10.694361 5.133092 2.765017 4.518218 7.247646 36 37 38 39 40 36 H 0.000000 37 H 5.543395 0.000000 38 H 6.612495 2.220427 0.000000 39 H 8.329858 4.666746 2.452839 0.000000 40 H 6.547863 6.331695 4.960780 4.305091 0.000000 41 H 4.116381 4.799212 4.301962 4.959713 2.480280 42 H 2.679645 7.085817 8.477661 10.390519 8.900577 43 H 3.314998 6.051597 7.661391 9.774650 9.050250 41 42 43 41 H 0.000000 42 H 6.539408 0.000000 43 H 6.684294 1.783041 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): 0.3149700 0.0583514 0.0551929 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 2801.5130975706 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-83015.chk" B after Tr= 0.002886 -0.002886 0.003090 Rot= 1.000000 0.000099 -0.000019 -0.000128 Ang= 0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 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= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 586. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 2151 1853. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 586. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 3350 2682. Error on total polarization charges = 0.00821 SCF Done: E(RAPF) = -1753.54016452 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 0.000011993 -0.000161143 0.000005285 2 9 0.000102753 0.000024464 0.000119556 3 9 -0.000296796 0.000070053 -0.000369342 4 8 -0.000355499 -0.000415768 -0.000019711 5 1 0.000297729 -0.000005499 -0.000110646 6 7 -0.000114802 -0.000452679 -0.000013557 7 7 -0.000214019 0.000467456 0.000052676 8 7 0.000119275 -0.000004460 -0.000323625 9 7 0.000037137 0.000103951 -0.000470484 10 7 -0.000010044 -0.000197626 0.000192063 11 6 0.000091120 -0.000117718 0.000701479 12 6 0.000036264 -0.000032325 -0.000396333 13 6 0.000048037 -0.000028853 -0.000011620 14 6 0.000317062 0.000473133 0.000100205 15 6 -0.000322459 -0.000398882 -0.000293830 16 6 0.000096203 0.000129032 -0.000002088 17 6 -0.000061953 -0.000461221 -0.000174754 18 6 0.000022517 0.000680780 0.000035142 19 6 0.000041779 -0.000619041 0.000016879 20 6 0.000205050 0.000892512 0.000349558 21 6 0.000019395 0.000024552 -0.000087165 22 6 -0.000070397 0.000192518 0.000297715 23 6 -0.000028280 0.000194117 0.000217319 24 6 0.000008640 -0.000468572 0.000099500 25 6 0.000005563 0.000002234 0.000028200 26 6 -0.000007694 -0.000146079 0.000078804 27 6 0.000019665 -0.000148045 0.000004174 28 6 -0.000005818 -0.000236107 0.000171567 29 6 0.000003131 0.000177320 -0.000065158 30 6 -0.000034323 0.000155760 0.000112251 31 6 0.000033899 0.000415880 -0.000426272 32 1 -0.000037802 -0.000032661 0.000106696 33 1 0.000034971 0.000065660 -0.000037628 34 1 -0.000014022 0.000005478 0.000054345 35 1 -0.000009211 -0.000024422 0.000052249 36 1 0.000032617 -0.000097040 0.000058313 37 1 0.000009852 0.000025117 -0.000039544 38 1 -0.000021153 0.000072306 0.000027148 39 1 0.000015323 -0.000003207 -0.000059116 40 1 0.000014075 -0.000026131 -0.000032629 41 1 -0.000018537 -0.000007249 0.000063682 42 1 0.000027780 -0.000145788 0.000061550 43 1 -0.000029019 0.000058193 -0.000072853 ------------------------------------------------------------------- Cartesian Forces: Max 0.000892512 RMS 0.000218452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000671293 RMS 0.000151040 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= -2.07D-05 DEPred=-2.94D-05 R= 7.02D-01 TightC=F SS= 1.41D+00 RLast= 3.38D-02 DXNew= 2.1213D-01 1.0143D-01 Trust test= 7.02D-01 RLast= 3.38D-02 DXMaxT set to 1.26D-01 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00233 0.00902 0.00966 0.01137 0.01180 Eigenvalues --- 0.01272 0.01457 0.01553 0.01631 0.01690 Eigenvalues --- 0.01708 0.01784 0.01822 0.01963 0.02029 Eigenvalues --- 0.02066 0.02067 0.02106 0.02129 0.02132 Eigenvalues --- 0.02138 0.02171 0.02172 0.02189 0.02203 Eigenvalues --- 0.02206 0.02210 0.02250 0.02271 0.02313 Eigenvalues --- 0.02337 0.02451 0.02471 0.02510 0.02640 Eigenvalues --- 0.03234 0.04412 0.05479 0.06729 0.07239 Eigenvalues --- 0.07862 0.08348 0.09412 0.11699 0.12898 Eigenvalues --- 0.15665 0.15979 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16007 0.16013 0.16042 Eigenvalues --- 0.16218 0.17348 0.19795 0.22029 0.22260 Eigenvalues --- 0.22950 0.23150 0.23491 0.23544 0.23633 Eigenvalues --- 0.23708 0.23945 0.24602 0.24895 0.24966 Eigenvalues --- 0.24994 0.24999 0.25293 0.25447 0.25842 Eigenvalues --- 0.26578 0.27543 0.28161 0.32230 0.32869 Eigenvalues --- 0.34201 0.34374 0.34943 0.35067 0.35155 Eigenvalues --- 0.35322 0.35361 0.35388 0.35444 0.35525 Eigenvalues --- 0.35577 0.35793 0.35824 0.35898 0.37301 Eigenvalues --- 0.39647 0.41003 0.41591 0.42340 0.42982 Eigenvalues --- 0.43715 0.43866 0.44264 0.45376 0.45482 Eigenvalues --- 0.46575 0.46609 0.46643 0.47495 0.48119 Eigenvalues --- 0.48728 0.50291 0.51513 0.51898 0.52351 Eigenvalues --- 0.53526 0.54070 0.54439 0.56206 0.56809 Eigenvalues --- 0.59660 0.64929 1.26274 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-2.03823003D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.59256 0.14646 0.20099 0.06000 Iteration 1 RMS(Cart)= 0.00439679 RMS(Int)= 0.00000736 Iteration 2 RMS(Cart)= 0.00001093 RMS(Int)= 0.00000046 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35173 0.00017 -0.00028 0.00087 0.00059 3.35232 R2 3.19259 0.00010 -0.00012 0.00098 0.00086 3.19344 R3 2.54370 -0.00015 0.00019 -0.00068 -0.00049 2.54321 R4 2.58860 -0.00037 -0.00097 -0.00072 -0.00169 2.58691 R5 1.82769 -0.00029 -0.00049 0.00020 -0.00029 1.82739 R6 2.66150 0.00043 -0.00015 0.00104 0.00089 2.66240 R7 2.56874 0.00016 0.00016 0.00007 0.00022 2.56896 R8 2.49492 -0.00044 0.00002 -0.00044 -0.00042 2.49450 R9 2.55558 -0.00026 -0.00027 0.00011 -0.00016 2.55542 R10 2.49601 -0.00010 -0.00002 -0.00013 -0.00015 2.49586 R11 2.54667 0.00018 -0.00012 0.00035 0.00023 2.54690 R12 2.72379 -0.00008 0.00027 -0.00041 -0.00014 2.72364 R13 2.53436 -0.00022 -0.00019 -0.00043 -0.00063 2.53373 R14 2.53321 0.00032 0.00059 0.00031 0.00089 2.53410 R15 2.19698 0.00011 0.00008 -0.00002 0.00006 2.19705 R16 2.04428 -0.00012 -0.00015 -0.00003 -0.00017 2.04410 R17 2.04159 -0.00008 -0.00014 0.00002 -0.00012 2.04147 R18 2.92811 -0.00008 0.00001 -0.00034 -0.00033 2.92778 R19 2.05621 -0.00013 -0.00012 -0.00003 -0.00015 2.05606 R20 2.06559 -0.00009 -0.00018 0.00004 -0.00014 2.06545 R21 2.96061 0.00042 0.00181 0.00008 0.00190 2.96251 R22 2.79193 0.00011 -0.00075 0.00039 -0.00036 2.79157 R23 2.64329 -0.00007 -0.00014 -0.00005 -0.00019 2.64309 R24 2.63672 0.00067 0.00038 0.00057 0.00095 2.63768 R25 2.62227 -0.00004 -0.00009 0.00007 -0.00002 2.62225 R26 2.04745 -0.00001 -0.00015 0.00011 -0.00004 2.04741 R27 2.64014 0.00032 0.00028 0.00050 0.00078 2.64093 R28 2.60796 -0.00024 -0.00019 -0.00091 -0.00110 2.60686 R29 2.05878 -0.00004 -0.00008 -0.00006 -0.00014 2.05864 R30 2.58380 -0.00025 -0.00005 -0.00060 -0.00065 2.58314 R31 2.61485 0.00020 0.00041 0.00019 0.00059 2.61544 R32 2.05057 -0.00009 -0.00007 -0.00008 -0.00016 2.05041 R33 2.64875 -0.00023 -0.00027 -0.00064 -0.00091 2.64783 R34 2.04384 -0.00004 -0.00006 -0.00002 -0.00009 2.04375 R35 2.78074 0.00011 0.00007 0.00012 0.00019 2.78093 R36 2.64874 0.00008 0.00013 0.00002 0.00015 2.64889 R37 2.64971 0.00016 -0.00001 0.00020 0.00019 2.64991 R38 2.61939 -0.00008 0.00006 -0.00019 -0.00013 2.61926 R39 2.05004 -0.00008 -0.00017 0.00006 -0.00012 2.04993 R40 2.64862 0.00012 0.00004 0.00015 0.00019 2.64881 R41 2.04945 -0.00005 -0.00012 0.00005 -0.00007 2.04938 R42 2.64963 0.00006 0.00005 0.00004 0.00009 2.64972 R43 2.70270 -0.00014 -0.00011 -0.00014 -0.00024 2.70246 R44 2.61820 -0.00013 0.00002 -0.00018 -0.00016 2.61804 R45 2.04971 -0.00003 -0.00012 0.00007 -0.00005 2.04966 R46 2.04892 -0.00006 -0.00007 -0.00002 -0.00009 2.04883 A1 1.55425 0.00003 0.00017 -0.00028 -0.00011 1.55414 A2 1.90267 0.00013 0.00078 -0.00051 0.00027 1.90295 A3 1.78824 -0.00037 -0.00084 0.00005 -0.00079 1.78746 A4 1.78624 -0.00050 -0.00090 -0.00009 -0.00100 1.78524 A5 1.91477 0.00027 0.00055 -0.00007 0.00047 1.91524 A6 2.11207 -0.00024 -0.00016 -0.00044 -0.00060 2.11147 A7 2.25584 -0.00002 -0.00039 0.00049 0.00010 2.25594 A8 1.95886 0.00005 0.00002 0.00003 0.00005 1.95891 A9 2.00998 0.00052 0.00102 0.00011 0.00113 2.01111 A10 2.15163 -0.00024 -0.00049 -0.00004 -0.00053 2.15110 A11 2.12154 -0.00028 -0.00052 -0.00006 -0.00058 2.12096 A12 1.92554 0.00008 0.00017 0.00001 0.00018 1.92572 A13 2.21548 -0.00004 0.00007 -0.00006 0.00001 2.21548 A14 2.14217 -0.00004 -0.00024 0.00005 -0.00019 2.14198 A15 1.96145 -0.00015 0.00006 -0.00014 -0.00008 1.96136 A16 1.87726 0.00007 -0.00001 0.00029 0.00027 1.87753 A17 1.90834 0.00003 -0.00013 0.00012 -0.00001 1.90834 A18 1.91943 0.00007 0.00038 0.00006 0.00044 1.91987 A19 1.88326 0.00004 0.00018 -0.00032 -0.00014 1.88312 A20 1.91401 -0.00005 -0.00050 -0.00000 -0.00051 1.91351 A21 1.83771 -0.00016 -0.00038 -0.00064 -0.00102 1.83669 A22 1.95170 -0.00012 -0.00028 -0.00081 -0.00110 1.95060 A23 1.95747 0.00010 0.00043 -0.00025 0.00018 1.95766 A24 1.93111 0.00020 -0.00040 0.00068 0.00028 1.93139 A25 1.93985 -0.00001 -0.00025 0.00099 0.00074 1.94059 A26 1.84809 -0.00002 0.00084 0.00007 0.00091 1.84900 A27 2.09350 -0.00044 -0.00128 -0.00017 -0.00144 2.09205 A28 2.12389 0.00054 0.00114 -0.00006 0.00109 2.12498 A29 2.06436 -0.00009 0.00016 0.00021 0.00037 2.06474 A30 2.07754 0.00018 0.00053 0.00044 0.00098 2.07852 A31 2.13528 -0.00012 -0.00074 -0.00018 -0.00092 2.13436 A32 2.06853 -0.00006 0.00033 -0.00034 -0.00001 2.06852 A33 2.06601 -0.00003 -0.00006 0.00015 0.00010 2.06611 A34 2.08936 0.00012 0.00040 0.00010 0.00050 2.08986 A35 2.12636 -0.00009 -0.00038 -0.00026 -0.00064 2.12573 A36 2.06395 -0.00015 -0.00056 -0.00109 -0.00165 2.06230 A37 2.06984 0.00006 0.00025 0.00061 0.00086 2.07070 A38 2.14761 0.00008 0.00031 0.00044 0.00075 2.14836 A39 2.10072 0.00043 0.00131 0.00232 0.00363 2.10435 A40 2.05600 0.00052 0.00127 0.00105 0.00232 2.05831 A41 2.09736 -0.00024 -0.00014 0.00057 0.00043 2.09779 A42 2.12911 -0.00028 -0.00117 -0.00164 -0.00281 2.12631 A43 2.23051 0.00031 0.00063 0.00031 0.00094 2.23145 A44 2.04211 -0.00010 0.00005 0.00005 0.00010 2.04222 A45 2.01053 -0.00022 -0.00068 -0.00036 -0.00104 2.00949 A46 1.96573 -0.00006 -0.00006 0.00002 -0.00004 1.96570 A47 2.19022 0.00021 0.00021 0.00011 0.00032 2.19054 A48 2.12603 -0.00015 -0.00017 -0.00015 -0.00032 2.12571 A49 1.94774 -0.00001 0.00001 -0.00006 -0.00006 1.94768 A50 2.10001 -0.00002 -0.00037 0.00017 -0.00020 2.09982 A51 2.23539 0.00002 0.00036 -0.00011 0.00025 2.23564 A52 1.99814 -0.00001 -0.00015 0.00030 0.00015 1.99829 A53 2.09638 0.00002 0.00007 -0.00034 -0.00027 2.09611 A54 2.18861 -0.00001 0.00007 0.00004 0.00012 2.18873 A55 2.12350 -0.00006 -0.00025 0.00007 -0.00019 2.12332 A56 2.08072 0.00004 0.00013 0.00006 0.00019 2.08091 A57 2.07897 0.00002 0.00012 -0.00012 -0.00000 2.07896 A58 2.10597 -0.00003 -0.00007 0.00008 0.00000 2.10597 A59 2.10743 0.00004 0.00010 -0.00009 0.00001 2.10744 A60 2.06976 -0.00001 -0.00003 0.00001 -0.00002 2.06975 A61 2.09014 -0.00003 -0.00017 0.00008 -0.00009 2.09005 A62 2.10002 -0.00003 -0.00010 0.00001 -0.00009 2.09994 A63 2.09302 0.00006 0.00027 -0.00009 0.00018 2.09320 A64 2.09509 0.00009 0.00032 -0.00016 0.00016 2.09525 A65 2.09287 0.00007 -0.00007 0.00005 -0.00001 2.09285 A66 2.09523 -0.00015 -0.00025 0.00011 -0.00015 2.09508 A67 2.08981 -0.00007 -0.00024 0.00011 -0.00013 2.08968 A68 2.09269 0.00006 0.00030 -0.00012 0.00018 2.09288 A69 2.10068 0.00000 -0.00006 0.00001 -0.00006 2.10063 A70 2.10639 0.00003 0.00005 0.00002 0.00006 2.10645 A71 2.07766 0.00002 0.00022 -0.00017 0.00005 2.07771 A72 2.09913 -0.00005 -0.00027 0.00016 -0.00011 2.09902 A73 3.14748 -0.00056 -0.00457 -0.00187 -0.00644 3.14104 A74 3.14102 0.00002 0.00011 0.00066 0.00077 3.14180 D1 -0.00530 -0.00002 -0.00024 -0.00037 -0.00060 -0.00590 D2 3.08413 -0.00004 -0.00061 -0.00074 -0.00135 3.08278 D3 -0.00065 0.00001 0.00005 0.00036 0.00041 -0.00024 D4 3.13185 0.00000 0.00012 -0.00013 -0.00001 3.13184 D5 -2.89354 0.00002 -0.00334 0.00297 -0.00037 -2.89391 D6 -0.79541 0.00011 -0.00421 0.00294 -0.00126 -0.79667 D7 1.27770 0.00008 -0.00304 0.00231 -0.00073 1.27697 D8 0.00375 -0.00009 -0.00048 -0.00139 -0.00187 0.00187 D9 3.13649 0.00002 0.00029 0.00011 0.00040 3.13689 D10 -0.00518 0.00004 0.00017 0.00057 0.00074 -0.00444 D11 3.13646 0.00005 0.00070 0.00036 0.00106 3.13752 D12 -0.00257 -0.00007 -0.00043 -0.00113 -0.00156 -0.00413 D13 -3.11299 -0.00005 -0.00035 -0.00044 -0.00079 -3.11378 D14 -0.00077 0.00010 0.00057 0.00159 0.00216 0.00139 D15 -3.13368 -0.00001 -0.00019 0.00011 -0.00008 -3.13375 D16 0.00517 0.00002 0.00016 0.00036 0.00052 0.00569 D17 -3.13647 0.00001 -0.00034 0.00056 0.00022 -3.13625 D18 3.11225 -0.00001 0.00009 -0.00043 -0.00034 3.11191 D19 -0.02939 -0.00001 -0.00041 -0.00023 -0.00065 -0.03004 D20 1.78454 0.00002 0.00049 -0.00006 0.00044 1.78498 D21 -0.33054 -0.00002 -0.00001 -0.00024 -0.00024 -0.33078 D22 -2.40785 -0.00001 0.00067 -0.00047 0.00021 -2.40764 D23 -1.31914 0.00004 0.00057 0.00080 0.00137 -1.31777 D24 2.84896 -0.00000 0.00007 0.00062 0.00069 2.84965 D25 0.77165 0.00001 0.00075 0.00039 0.00114 0.77279 D26 0.01001 0.00002 0.00036 0.00026 0.00063 0.01063 D27 -3.08161 0.00003 0.00071 0.00061 0.00132 -3.08029 D28 -0.01072 -0.00001 -0.00033 0.00001 -0.00032 -0.01104 D29 -3.14126 -0.00001 -0.00016 -0.00016 -0.00032 -3.14158 D30 1.13524 -0.00006 0.00076 0.00135 0.00211 1.13735 D31 -0.97641 0.00007 0.00154 0.00234 0.00388 -0.97253 D32 -3.02451 -0.00004 0.00091 0.00121 0.00211 -3.02240 D33 -3.05720 -0.00002 0.00104 0.00166 0.00270 -3.05450 D34 1.11433 0.00010 0.00182 0.00266 0.00447 1.11881 D35 -0.93376 -0.00001 0.00119 0.00152 0.00270 -0.93106 D36 -0.97006 -0.00002 0.00076 0.00150 0.00226 -0.96781 D37 -3.08172 0.00010 0.00154 0.00249 0.00403 -3.07769 D38 1.15337 -0.00000 0.00091 0.00136 0.00226 1.15563 D39 -0.04459 0.00004 -0.00012 -0.00286 -0.00299 -0.04758 D40 -3.12761 0.00003 -0.00071 -0.00260 -0.00331 -3.13092 D41 1.99800 -0.00010 -0.00102 -0.00374 -0.00476 1.99324 D42 -1.08501 -0.00011 -0.00161 -0.00347 -0.00508 -1.09009 D43 -2.18149 -0.00000 -0.00103 -0.00212 -0.00316 -2.18465 D44 1.01868 -0.00002 -0.00162 -0.00186 -0.00348 1.01520 D45 0.10837 0.00001 0.00140 0.00068 0.00208 0.11045 D46 -3.02370 -0.00001 0.00056 0.00044 0.00101 -3.02270 D47 -1.94360 0.00015 0.00176 0.00099 0.00275 -1.94085 D48 1.20751 0.00013 0.00092 0.00075 0.00168 1.20919 D49 2.24158 -0.00008 0.00186 -0.00042 0.00144 2.24302 D50 -0.89049 -0.00011 0.00103 -0.00066 0.00037 -0.89012 D51 -3.10698 -0.00003 -0.00080 0.00008 -0.00072 -3.10769 D52 -0.03147 -0.00000 0.00143 -0.00132 0.00011 -0.03136 D53 -0.02198 0.00000 -0.00020 -0.00018 -0.00038 -0.02236 D54 3.05352 0.00003 0.00203 -0.00158 0.00044 3.05397 D55 0.05516 0.00005 0.00219 0.00046 0.00265 0.05781 D56 -3.12693 -0.00000 0.00118 -0.00027 0.00092 -3.12601 D57 -3.02880 0.00005 0.00166 0.00073 0.00239 -3.02641 D58 0.07230 -0.00000 0.00065 0.00001 0.00066 0.07296 D59 3.14144 0.00001 0.00002 0.00003 0.00005 3.14149 D60 -0.05823 -0.00002 -0.00073 -0.00000 -0.00073 -0.05896 D61 0.06339 -0.00001 -0.00208 0.00137 -0.00071 0.06268 D62 -3.13628 -0.00004 -0.00283 0.00134 -0.00149 -3.13777 D63 -3.11143 -0.00001 0.00033 0.00019 0.00052 -3.11091 D64 0.09224 0.00001 0.00035 0.00082 0.00116 0.09341 D65 0.08900 0.00002 0.00110 0.00022 0.00132 0.09033 D66 -2.99051 0.00004 0.00112 0.00085 0.00197 -2.98854 D67 -0.03856 -0.00002 -0.00062 -0.00036 -0.00097 -0.03953 D68 3.03800 -0.00004 -0.00064 -0.00101 -0.00165 3.03635 D69 3.05846 -0.00003 -0.00124 -0.00048 -0.00172 3.05674 D70 -0.04170 0.00001 -0.00025 0.00026 0.00000 -0.04169 D71 0.07712 0.00004 0.00044 0.00035 0.00080 0.07792 D72 -3.12113 0.00002 0.00004 -0.00005 -0.00001 -3.12114 D73 -3.07384 0.00006 0.00127 0.00059 0.00186 -3.07199 D74 0.01109 0.00004 0.00086 0.00019 0.00105 0.01214 D75 0.00658 -0.00000 0.00015 -0.00030 -0.00015 0.00643 D76 3.13644 -0.00000 -0.00004 -0.00012 -0.00016 3.13629 D77 -3.12504 0.00000 0.00007 0.00024 0.00031 -3.12473 D78 0.00483 0.00000 -0.00012 0.00042 0.00031 0.00513 D79 -3.05863 -0.00002 0.00142 -0.00079 0.00063 -3.05800 D80 0.08239 -0.00001 0.00132 -0.00067 0.00065 0.08304 D81 0.09530 -0.00001 0.00162 -0.00099 0.00063 0.09593 D82 -3.04686 -0.00001 0.00152 -0.00087 0.00065 -3.04621 D83 -3.13878 0.00000 -0.00009 0.00012 0.00003 -3.13875 D84 0.01004 -0.00000 -0.00007 0.00011 0.00003 0.01007 D85 0.00338 -0.00000 0.00001 0.00001 0.00002 0.00339 D86 -3.13099 -0.00000 0.00003 -0.00001 0.00002 -3.13097 D87 3.13905 0.00000 0.00011 -0.00010 0.00001 3.13907 D88 -0.00139 0.00000 0.00017 -0.00015 0.00002 -0.00137 D89 -0.00309 0.00000 0.00001 0.00002 0.00003 -0.00306 D90 3.13965 0.00000 0.00007 -0.00004 0.00003 3.13968 D91 -0.00126 0.00000 -0.00003 0.00000 -0.00003 -0.00128 D92 -3.14037 -0.00000 -0.00002 -0.00002 -0.00004 -3.14040 D93 3.13326 0.00000 -0.00005 0.00002 -0.00003 3.13324 D94 -0.00585 0.00000 -0.00003 -0.00001 -0.00004 -0.00588 D95 -0.00119 -0.00000 0.00003 -0.00004 -0.00001 -0.00120 D96 3.14149 -0.00000 0.00007 -0.00010 -0.00003 3.14145 D97 3.13793 0.00000 0.00002 -0.00001 0.00000 3.13793 D98 -0.00258 -0.00000 0.00005 -0.00007 -0.00002 -0.00260 D99 0.00147 0.00000 -0.00001 0.00006 0.00005 0.00153 D100 -3.14094 -0.00000 -0.00002 0.00002 -0.00000 -3.14094 D101 -3.14121 0.00000 -0.00004 0.00012 0.00008 -3.14113 D102 -0.00043 0.00000 -0.00006 0.00008 0.00002 -0.00041 D103 0.00069 -0.00000 -0.00001 -0.00005 -0.00006 0.00063 D104 3.14112 -0.00000 -0.00007 0.00000 -0.00006 3.14105 D105 -3.14008 -0.00000 0.00000 -0.00001 -0.00001 -3.14009 D106 0.00034 -0.00000 -0.00005 0.00004 -0.00001 0.00034 Item Value Threshold Converged? Maximum Force 0.000671 0.000002 NO RMS Force 0.000151 0.000001 NO Maximum Displacement 0.018466 0.000006 NO RMS Displacement 0.004398 0.000004 NO Predicted change in Energy=-1.012461D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.181917 5.347949 7.722191 2 9 0 -0.338481 7.432995 1.443720 3 9 0 2.951689 10.167221 4.812556 4 8 0 2.710255 5.928424 5.035569 5 1 0 1.761334 5.746486 4.996030 6 7 0 5.178036 6.075280 1.632204 7 7 0 4.922073 8.139710 2.524171 8 7 0 4.748321 7.187808 3.468802 9 7 0 1.877114 7.719786 8.749956 10 7 0 -0.091489 9.158021 15.953630 11 6 0 5.177539 7.421820 1.445394 12 6 0 4.900353 5.967098 2.918157 13 6 0 4.409465 7.541056 4.824422 14 6 0 2.907523 7.319968 5.133723 15 6 0 2.011542 8.107196 4.116300 16 6 0 1.196400 7.408181 3.220095 17 6 0 0.440706 8.119995 2.299344 18 6 0 0.418349 9.517290 2.288216 19 6 0 1.257113 10.188763 3.153427 20 6 0 2.050658 9.499612 4.027430 21 6 0 2.555639 7.839808 6.470945 22 6 0 2.196816 7.117334 7.595588 23 6 0 1.749388 5.496212 9.349056 24 6 0 1.634199 6.839196 9.731691 25 6 0 1.266814 7.314439 11.075118 26 6 0 1.102512 6.428990 12.149285 27 6 0 0.752868 6.898819 13.405529 28 6 0 0.562737 8.272991 13.606111 29 6 0 0.727461 9.167707 12.539135 30 6 0 1.076681 8.687440 11.287441 31 6 0 0.201774 8.761477 14.900800 32 1 0 5.376398 7.888069 0.489818 33 1 0 4.800657 5.053619 3.486190 34 1 0 1.177453 6.325708 3.178359 35 1 0 -0.299144 10.022943 1.643016 36 1 0 2.568861 8.917055 6.600014 37 1 0 1.589060 4.614032 9.953797 38 1 0 1.252635 5.362815 12.017106 39 1 0 0.628296 6.208864 14.232906 40 1 0 0.580380 10.230670 12.696964 41 1 0 1.205815 9.371441 10.456213 42 1 0 4.668204 8.588408 4.965464 43 1 0 4.989077 6.923304 5.515115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.079478 0.000000 3 F 5.681892 5.445206 0.000000 4 O 2.798933 4.945696 4.251520 0.000000 5 H 2.787055 4.457851 4.581867 0.967015 0.000000 6 N 6.825956 5.684265 5.640500 4.206471 4.805963 7 N 6.505521 5.416664 3.637296 4.011115 4.672032 8 N 5.297436 5.480568 3.729674 2.862607 3.651292 9 N 2.602848 7.640170 4.758967 4.207110 4.242556 10 N 9.351022 14.614178 11.593228 11.725362 11.624995 11 C 7.257608 5.516031 4.881539 4.605115 5.204250 12 C 5.554456 5.636328 5.002707 3.046549 3.770897 13 C 4.262482 5.829563 3.003664 2.352121 3.203518 14 C 3.333996 4.915835 2.865650 1.408880 1.951552 15 C 4.543668 3.622132 2.369040 2.465827 2.531695 16 C 5.048234 2.347761 3.637207 2.788796 2.496863 17 C 6.334297 1.345806 4.100293 4.176214 3.827495 18 C 7.072599 2.372815 3.634902 5.067617 4.832683 19 C 6.720293 3.614316 2.371657 4.878993 4.835623 20 C 5.559208 4.080986 1.368934 3.768925 3.886882 21 C 2.813298 5.815017 2.885127 2.395328 2.681099 22 C 1.773971 6.661295 4.197249 2.868941 2.970955 23 C 1.689898 8.402658 6.621456 4.440298 4.360231 24 C 2.561621 8.540171 6.083536 4.903158 4.861755 25 C 3.993321 9.764981 7.084973 6.362445 6.297487 26 C 4.683260 10.848669 8.439278 7.310291 7.215880 27 C 6.061989 12.023363 9.452853 8.650391 8.547780 28 C 6.767432 12.224629 9.307083 9.141281 9.052809 29 C 6.317353 11.280678 8.102236 8.409990 8.346980 30 C 5.008468 10.023730 6.901415 7.026139 6.978525 31 C 8.191799 13.533283 10.550393 10.566051 10.470285 32 H 8.304465 5.811786 5.455256 5.622489 6.161251 33 H 4.988800 6.020286 5.597039 2.745111 3.463692 34 H 4.755141 2.555995 4.536048 2.440604 1.995080 35 H 8.060248 2.597903 4.542545 6.109909 5.811743 36 H 3.761320 6.102659 2.214605 3.376299 3.643813 37 H 2.422845 9.169699 7.689409 5.212837 5.088377 38 H 4.394324 10.890996 8.824661 7.154469 7.049929 39 H 6.748654 12.883961 10.479014 9.434204 9.317588 40 H 7.152220 11.632145 8.233530 9.041165 8.989269 41 H 4.961465 9.347055 5.960889 6.595535 6.577423 42 H 4.927650 6.229330 2.337190 3.303633 4.065384 43 H 3.902957 6.724501 3.894552 2.532346 3.474576 6 7 8 9 10 6 N 0.000000 7 N 2.263403 0.000000 8 N 2.189854 1.352270 0.000000 9 N 8.016413 6.943236 6.034685 0.000000 10 N 15.568378 14.370913 13.534269 7.605053 0.000000 11 C 1.359436 1.320753 2.081626 8.021111 15.532738 12 C 1.320032 2.208153 1.347760 6.798660 14.318660 13 C 3.595755 2.431524 1.441289 4.674887 12.113316 14 C 4.354895 3.397080 2.485552 3.781368 11.377297 15 C 4.508447 3.317699 2.958799 4.651766 12.068527 16 C 4.489036 3.860063 3.567431 5.580308 12.917566 17 C 5.202714 4.487047 4.559842 6.620712 13.704023 18 C 5.910364 4.715605 5.056573 6.863898 13.679639 19 C 5.882899 4.245764 4.614513 6.148283 12.912255 20 C 5.219545 3.514847 3.596372 5.049768 12.121869 21 C 5.779614 4.611614 3.774365 2.380902 9.933090 22 C 6.747999 5.847354 4.852372 1.340792 8.902674 23 C 8.464086 7.977034 6.814139 2.306408 7.772906 24 C 8.873783 8.028063 7.003076 1.340988 6.860574 25 C 10.295717 9.335989 8.366181 2.437857 5.389217 26 C 11.284680 10.495639 9.445556 3.717741 4.831799 27 C 12.604424 11.718619 10.713809 4.859246 3.508525 28 C 13.019423 11.909281 11.020970 5.061211 2.592708 29 C 12.179157 10.906469 10.117226 4.216166 3.511345 30 C 10.810555 9.585508 8.767038 2.831232 4.833155 31 C 14.423400 13.260798 12.403149 6.459470 1.162627 32 H 2.151882 2.099601 3.123970 8.972357 16.451141 33 H 2.150226 3.234839 2.134901 6.585042 14.007721 34 H 4.296274 4.211976 3.684925 5.785817 13.146853 35 H 6.751567 5.619974 6.070287 7.781339 14.338231 36 H 6.289882 4.770155 4.188656 2.556212 9.727571 37 H 9.179591 8.873484 7.659009 3.343339 7.711684 38 H 11.124863 10.549491 9.414029 4.076709 5.630850 39 H 13.397600 12.619793 11.567147 5.822815 3.489485 40 H 12.682059 11.256471 10.573066 4.854372 3.493974 41 H 10.222834 8.845622 8.132744 2.467776 5.652445 42 H 4.205516 2.495134 2.051365 4.781952 11.988282 43 H 3.978925 3.229532 2.077336 4.558826 11.822381 11 12 13 14 15 11 C 0.000000 12 C 2.088559 0.000000 13 C 3.467274 2.520349 0.000000 14 C 4.332103 3.272669 1.549315 0.000000 15 C 4.198454 3.789564 2.563588 1.567693 0.000000 16 C 4.358809 3.985869 3.593787 2.568598 1.398665 17 C 4.863565 4.990626 4.739434 3.841736 2.401878 18 C 5.267944 5.752308 5.125119 4.372770 2.805088 19 C 5.093436 5.581309 4.442961 3.856866 2.414375 20 C 4.556481 4.672249 3.167824 2.590165 1.395798 21 C 5.683770 4.650488 2.497391 1.477234 2.431438 22 C 6.841221 5.523632 3.571374 2.570397 3.622098 23 C 8.827687 7.176822 5.632913 4.736707 5.853862 24 C 9.030915 7.606087 5.681197 4.795186 5.769127 25 C 10.394080 9.030723 6.999915 6.163776 7.043311 26 C 11.496297 9.992531 8.113338 7.298631 8.256607 27 C 12.763075 11.316126 9.349790 8.558194 9.451678 28 C 13.034720 11.762841 9.615150 8.842377 9.601200 29 C 12.079835 10.964495 8.701721 7.937691 8.585901 30 C 10.737072 9.595085 7.361539 6.564313 7.255061 31 C 14.408361 13.170760 10.987606 10.236934 10.954852 32 H 1.081692 3.132663 4.454679 5.289984 4.951933 33 H 3.148851 1.080298 2.851532 3.381517 4.183364 34 H 4.495032 3.749171 3.825244 2.793768 2.179251 35 H 6.066214 6.716445 6.200976 5.456539 3.889279 36 H 5.967499 5.262526 2.904122 2.194400 2.671201 37 H 9.651620 7.892761 6.544665 5.682741 6.815941 38 H 11.463223 9.821501 8.151381 7.345071 8.398232 39 H 13.626715 12.096796 10.227001 9.445876 10.385700 40 H 12.474828 11.509357 9.158211 8.431512 8.954617 41 H 10.038450 9.058777 6.732811 5.952583 6.514753 42 H 3.743160 3.334160 1.088019 2.176522 2.830282 43 H 4.104469 2.768825 1.092989 2.153060 3.496284 16 17 18 19 20 16 C 0.000000 17 C 1.387637 0.000000 18 C 2.433537 1.397518 0.000000 19 C 2.782045 2.382390 1.379490 0.000000 20 C 2.399090 2.735246 2.385290 1.366939 0.000000 21 C 3.549910 4.685478 4.987702 4.267281 2.996785 22 C 4.497818 5.669166 6.090232 5.481743 4.292826 23 C 6.444035 7.635138 8.233844 7.787695 6.666160 24 C 6.551053 7.635748 8.003486 7.391573 6.307919 25 C 7.855898 8.851304 9.098466 8.427041 7.420195 26 C 8.983211 10.015929 10.355982 9.751167 8.734542 27 C 10.207803 11.177480 11.426414 10.778849 9.818203 28 C 10.441205 11.308460 11.387004 10.649457 9.770856 29 C 9.495281 10.297245 10.261535 9.455929 8.620332 30 C 8.169022 9.028418 9.061352 8.273373 7.369940 31 C 11.800829 12.620034 12.637065 11.880726 11.054111 32 H 5.015683 5.262055 5.520040 5.418165 5.115889 33 H 4.313401 5.460809 6.368997 6.247971 5.255691 34 H 1.083442 2.129537 3.399233 3.863957 3.399570 35 H 3.400120 2.144611 1.089387 2.175034 3.388344 36 H 3.947684 4.864166 4.855573 3.900883 2.688140 37 H 7.300972 8.497125 9.174619 8.799593 7.694400 38 H 9.031838 10.133912 10.611644 10.092304 9.032434 39 H 11.092480 12.087081 12.396184 11.789396 10.816833 40 H 9.907421 10.610606 10.434424 9.567592 8.823660 41 H 7.497725 8.287702 8.207164 7.348559 6.485324 42 H 4.061117 5.019895 5.108008 4.180927 2.926047 43 H 4.459441 5.697449 6.167106 5.492572 4.181492 21 22 23 24 25 21 C 0.000000 22 C 1.384031 0.000000 23 C 3.798158 2.429585 0.000000 24 C 3.533092 2.226395 1.401173 0.000000 25 C 4.809936 3.607060 2.553060 1.471606 0.000000 26 C 6.028725 4.733654 3.021557 2.509128 1.401731 27 C 7.226610 5.990672 4.406283 3.778543 2.422333 28 C 7.420909 6.334994 5.219307 4.267895 2.796511 29 C 6.475220 5.549927 4.969992 3.758441 2.422571 30 C 5.109249 4.165299 3.793917 2.479353 1.402271 31 C 8.800716 7.749163 6.624117 5.697955 4.226591 32 H 6.613085 7.822770 9.867233 10.025787 11.369534 33 H 4.659583 5.284511 6.624147 7.226411 8.671284 34 H 3.877243 4.601922 6.252414 6.589267 7.958918 35 H 6.018701 7.078523 9.169015 8.905095 9.937443 36 H 1.085033 2.090115 4.464408 3.872789 4.928515 37 H 4.844601 3.492426 1.081507 2.236676 2.941666 38 H 6.212344 4.849705 2.717177 2.747438 2.167113 39 H 8.162271 6.880376 5.061296 4.655116 3.406116 40 H 6.955658 6.191104 5.915249 4.626606 3.406755 41 H 4.477754 3.774421 4.066776 2.668466 2.148958 42 H 2.699964 3.897353 6.107130 5.914545 7.107765 43 H 2.770418 3.487511 5.218360 5.389044 6.702377 26 27 28 29 30 26 C 0.000000 27 C 1.386052 0.000000 28 C 2.411232 1.401689 0.000000 29 C 2.791634 2.428813 1.402173 0.000000 30 C 2.417445 2.791114 2.410837 1.385406 0.000000 31 C 3.717884 2.451333 1.430081 2.453330 3.718508 32 H 12.503527 13.753953 13.977004 12.978294 11.649688 33 H 9.519303 10.871184 11.434033 10.745811 9.377215 34 H 8.971834 10.252011 10.625808 9.793037 8.446605 35 H 11.192088 12.215711 12.121090 10.977739 9.833178 36 H 6.255802 7.327082 7.316061 6.223081 4.924560 37 H 2.889804 4.223023 5.270742 5.306814 4.316687 38 H 1.084774 2.129975 3.386741 3.876277 3.408299 39 H 2.148212 1.084486 2.158192 3.410784 3.875585 40 H 3.876255 3.410725 2.158557 1.084636 2.148169 41 H 3.396349 3.875240 3.397352 2.146834 1.084193 42 H 8.305692 9.456176 9.571579 8.557192 7.271605 43 H 7.704671 8.955708 9.320856 8.516782 7.192967 31 32 33 34 35 31 C 0.000000 32 H 15.336752 0.000000 33 H 12.852674 4.164593 0.000000 34 H 12.012516 5.224974 3.852347 0.000000 35 H 13.327079 6.172465 7.355232 4.266985 0.000000 36 H 8.633096 6.802615 5.440859 4.512075 5.832690 37 H 6.602931 10.706546 7.234468 7.000415 10.094093 38 H 4.579399 12.500428 9.244490 8.891359 11.478091 39 H 2.672796 14.636826 11.585987 11.068796 13.187596 40 H 2.675586 13.323062 11.377651 10.305778 11.090829 41 H 4.597228 10.905190 8.952524 7.889515 8.964474 42 H 10.894487 4.585130 3.834126 4.527570 6.145819 43 H 10.695243 5.131705 2.765458 4.510657 7.250255 36 37 38 39 40 36 H 0.000000 37 H 5.542912 0.000000 38 H 6.611351 2.220609 0.000000 39 H 8.328333 4.666619 2.452624 0.000000 40 H 6.546177 6.331590 4.960861 4.305386 0.000000 41 H 4.115170 4.799191 4.302053 4.959722 2.480002 42 H 2.680859 7.082390 8.473265 10.385980 8.898507 43 H 3.318056 6.049359 7.659766 9.773778 9.052858 41 42 43 41 H 0.000000 42 H 6.538318 0.000000 43 H 6.687368 1.782595 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): 0.3152231 0.0583235 0.0551716 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 2801.2527741112 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-83015.chk" B after Tr= 0.002581 -0.000656 -0.000043 Rot= 1.000000 0.000005 0.000014 -0.000080 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= 37403883. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 239. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1784 1277. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 577. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3213 997. Error on total polarization charges = 0.00820 SCF Done: E(RAPF) = -1753.54017512 A.U. after 11 cycles NFock= 11 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 -0.000002535 -0.000035417 0.000004356 2 9 0.000026495 -0.000007197 0.000027421 3 9 -0.000034717 -0.000050823 -0.000067807 4 8 -0.000163025 -0.000210101 0.000121685 5 1 0.000142646 0.000003799 -0.000039492 6 7 0.000071881 -0.000084251 0.000010317 7 7 0.000090936 0.000059356 0.000014343 8 7 -0.000028215 -0.000026395 -0.000041348 9 7 0.000005348 0.000026041 -0.000115135 10 7 -0.000024140 0.000014004 0.000036930 11 6 -0.000123768 0.000024583 0.000057605 12 6 -0.000019415 -0.000013410 -0.000062160 13 6 -0.000035911 0.000009986 0.000009312 14 6 0.000064099 0.000214810 -0.000063904 15 6 -0.000043789 -0.000120462 0.000035331 16 6 0.000027376 0.000061341 -0.000007829 17 6 -0.000033552 -0.000121122 -0.000065560 18 6 0.000000549 0.000152986 0.000017901 19 6 0.000027517 -0.000082240 0.000037431 20 6 0.000019687 0.000183413 0.000017777 21 6 0.000008732 -0.000046595 -0.000007010 22 6 -0.000017245 0.000046991 0.000048866 23 6 0.000008578 0.000040961 -0.000008313 24 6 0.000003637 -0.000088659 0.000029826 25 6 0.000000125 0.000005962 0.000012268 26 6 0.000000309 -0.000052840 0.000008376 27 6 -0.000002571 -0.000050067 0.000040341 28 6 -0.000018149 0.000009941 0.000015914 29 6 -0.000001098 0.000057926 -0.000026552 30 6 0.000003466 0.000046473 0.000026269 31 6 0.000055628 -0.000033737 -0.000080046 32 1 -0.000007066 -0.000008520 0.000022683 33 1 0.000009054 0.000033203 0.000000920 34 1 -0.000011731 0.000014989 -0.000003732 35 1 -0.000005113 -0.000013725 0.000012713 36 1 0.000008315 -0.000003674 0.000000821 37 1 0.000008184 0.000007376 -0.000016114 38 1 -0.000011985 0.000030198 0.000015023 39 1 0.000006254 0.000001771 -0.000023684 40 1 0.000007196 -0.000014199 -0.000013559 41 1 -0.000006278 -0.000003255 0.000022251 42 1 0.000020201 -0.000016886 0.000011603 43 1 -0.000025909 0.000037468 -0.000016038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000214810 RMS 0.000055919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000200893 RMS 0.000030028 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= -1.06D-05 DEPred=-1.01D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 2.1213D-01 5.7097D-02 Trust test= 1.05D+00 RLast= 1.90D-02 DXMaxT set to 1.26D-01 ITU= 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00234 0.00877 0.00993 0.01140 0.01179 Eigenvalues --- 0.01321 0.01453 0.01553 0.01662 0.01691 Eigenvalues --- 0.01721 0.01784 0.01822 0.01965 0.02029 Eigenvalues --- 0.02066 0.02067 0.02082 0.02129 0.02136 Eigenvalues --- 0.02147 0.02171 0.02172 0.02197 0.02203 Eigenvalues --- 0.02206 0.02228 0.02253 0.02279 0.02314 Eigenvalues --- 0.02344 0.02450 0.02489 0.02510 0.02848 Eigenvalues --- 0.03331 0.04420 0.05475 0.06876 0.07284 Eigenvalues --- 0.07777 0.08351 0.09435 0.11822 0.12967 Eigenvalues --- 0.15782 0.15979 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16007 0.16017 0.16044 Eigenvalues --- 0.16168 0.17470 0.20034 0.22025 0.22138 Eigenvalues --- 0.22959 0.23281 0.23482 0.23596 0.23627 Eigenvalues --- 0.23723 0.23982 0.24560 0.24869 0.24971 Eigenvalues --- 0.24998 0.25003 0.25166 0.25524 0.25845 Eigenvalues --- 0.26444 0.27697 0.28354 0.32518 0.33852 Eigenvalues --- 0.34328 0.34423 0.34945 0.35096 0.35268 Eigenvalues --- 0.35341 0.35364 0.35431 0.35488 0.35520 Eigenvalues --- 0.35680 0.35797 0.35849 0.36055 0.37145 Eigenvalues --- 0.39573 0.40990 0.41591 0.41973 0.42345 Eigenvalues --- 0.43595 0.44064 0.44367 0.45379 0.45525 Eigenvalues --- 0.46586 0.46629 0.46706 0.47060 0.48107 Eigenvalues --- 0.48939 0.49654 0.51435 0.51921 0.52153 Eigenvalues --- 0.53430 0.53829 0.54097 0.55620 0.56658 Eigenvalues --- 0.59630 0.63994 1.26268 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-1.53031678D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.11174 0.01054 -0.03944 -0.09765 0.01481 Iteration 1 RMS(Cart)= 0.00114019 RMS(Int)= 0.00000059 Iteration 2 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35232 0.00002 0.00013 0.00010 0.00023 3.35255 R2 3.19344 -0.00002 0.00012 0.00001 0.00012 3.19357 R3 2.54321 -0.00003 -0.00011 -0.00008 -0.00018 2.54302 R4 2.58691 -0.00009 0.00005 -0.00038 -0.00033 2.58658 R5 1.82739 -0.00014 0.00007 -0.00031 -0.00024 1.82715 R6 2.66240 0.00020 0.00016 0.00054 0.00069 2.66309 R7 2.56896 0.00005 -0.00001 0.00012 0.00011 2.56908 R8 2.49450 -0.00005 -0.00004 -0.00013 -0.00017 2.49433 R9 2.55542 -0.00002 0.00007 -0.00010 -0.00003 2.55539 R10 2.49586 -0.00003 -0.00001 -0.00005 -0.00007 2.49579 R11 2.54690 0.00001 0.00005 0.00005 0.00009 2.54699 R12 2.72364 -0.00000 -0.00008 0.00000 -0.00008 2.72356 R13 2.53373 -0.00006 -0.00004 -0.00015 -0.00019 2.53354 R14 2.53410 0.00007 -0.00005 0.00026 0.00020 2.53430 R15 2.19705 0.00004 -0.00001 0.00005 0.00003 2.19708 R16 2.04410 -0.00003 0.00002 -0.00010 -0.00008 2.04402 R17 2.04147 -0.00003 0.00002 -0.00010 -0.00008 2.04139 R18 2.92778 -0.00004 -0.00003 -0.00019 -0.00022 2.92756 R19 2.05606 -0.00001 -0.00000 -0.00002 -0.00003 2.05603 R20 2.06545 -0.00004 0.00002 -0.00014 -0.00013 2.06532 R21 2.96251 0.00002 -0.00015 0.00021 0.00006 2.96257 R22 2.79157 -0.00005 0.00013 -0.00021 -0.00008 2.79149 R23 2.64309 -0.00002 0.00000 -0.00005 -0.00005 2.64304 R24 2.63768 0.00009 0.00010 0.00016 0.00026 2.63793 R25 2.62225 -0.00000 0.00002 0.00000 0.00002 2.62227 R26 2.04741 -0.00001 0.00004 -0.00006 -0.00003 2.04738 R27 2.64093 0.00010 0.00004 0.00030 0.00034 2.64127 R28 2.60686 -0.00002 -0.00009 -0.00012 -0.00021 2.60665 R29 2.05864 -0.00001 0.00000 -0.00005 -0.00005 2.05860 R30 2.58314 -0.00007 -0.00008 -0.00017 -0.00025 2.58289 R31 2.61544 -0.00003 -0.00007 0.00006 -0.00001 2.61543 R32 2.05041 -0.00000 -0.00002 0.00000 -0.00001 2.05040 R33 2.64783 -0.00003 -0.00003 -0.00016 -0.00020 2.64764 R34 2.04375 -0.00002 0.00000 -0.00005 -0.00005 2.04370 R35 2.78093 0.00003 0.00001 0.00012 0.00012 2.78106 R36 2.64889 0.00003 -0.00001 0.00009 0.00008 2.64896 R37 2.64991 0.00004 0.00004 0.00009 0.00013 2.65004 R38 2.61926 -0.00002 -0.00005 -0.00002 -0.00007 2.61919 R39 2.04993 -0.00003 0.00002 -0.00011 -0.00009 2.04984 R40 2.64881 0.00003 0.00003 0.00007 0.00009 2.64890 R41 2.04938 -0.00002 0.00002 -0.00007 -0.00005 2.04933 R42 2.64972 0.00003 0.00000 0.00007 0.00007 2.64979 R43 2.70246 -0.00005 -0.00001 -0.00015 -0.00016 2.70230 R44 2.61804 -0.00004 -0.00004 -0.00007 -0.00011 2.61792 R45 2.04966 -0.00002 0.00002 -0.00006 -0.00004 2.04963 R46 2.04883 -0.00002 0.00000 -0.00006 -0.00006 2.04877 A1 1.55414 -0.00001 -0.00010 -0.00003 -0.00013 1.55402 A2 1.90295 0.00005 -0.00013 0.00033 0.00021 1.90315 A3 1.78746 -0.00006 0.00016 -0.00042 -0.00025 1.78720 A4 1.78524 -0.00006 0.00016 -0.00045 -0.00029 1.78495 A5 1.91524 0.00003 -0.00010 0.00022 0.00012 1.91536 A6 2.11147 -0.00004 -0.00001 -0.00022 -0.00023 2.11124 A7 2.25594 0.00000 0.00011 0.00000 0.00012 2.25606 A8 1.95891 -0.00002 -0.00006 0.00002 -0.00004 1.95887 A9 2.01111 0.00006 -0.00019 0.00053 0.00034 2.01145 A10 2.15110 -0.00003 0.00009 -0.00025 -0.00016 2.15094 A11 2.12096 -0.00003 0.00009 -0.00029 -0.00019 2.12077 A12 1.92572 0.00002 -0.00004 0.00012 0.00008 1.92580 A13 2.21548 0.00001 0.00001 0.00006 0.00006 2.21555 A14 2.14198 -0.00003 0.00003 -0.00018 -0.00015 2.14184 A15 1.96136 -0.00002 -0.00005 -0.00001 -0.00007 1.96130 A16 1.87753 0.00000 0.00010 0.00002 0.00012 1.87765 A17 1.90834 0.00001 -0.00001 0.00012 0.00011 1.90845 A18 1.91987 0.00002 0.00000 0.00019 0.00020 1.92006 A19 1.88312 -0.00000 -0.00009 -0.00006 -0.00015 1.88297 A20 1.91351 -0.00001 0.00006 -0.00026 -0.00021 1.91330 A21 1.83669 -0.00000 -0.00010 0.00004 -0.00006 1.83663 A22 1.95060 0.00005 -0.00006 0.00055 0.00049 1.95109 A23 1.95766 -0.00005 -0.00029 -0.00021 -0.00050 1.95716 A24 1.93139 -0.00001 0.00025 -0.00008 0.00018 1.93157 A25 1.94059 0.00002 0.00022 -0.00012 0.00010 1.94068 A26 1.84900 -0.00001 -0.00001 -0.00018 -0.00019 1.84881 A27 2.09205 0.00007 0.00006 0.00030 0.00036 2.09241 A28 2.12498 -0.00005 -0.00003 -0.00027 -0.00030 2.12468 A29 2.06474 -0.00003 -0.00003 -0.00004 -0.00007 2.06466 A30 2.07852 0.00003 -0.00000 0.00025 0.00025 2.07876 A31 2.13436 -0.00001 0.00007 -0.00010 -0.00003 2.13433 A32 2.06852 -0.00003 -0.00009 -0.00012 -0.00021 2.06831 A33 2.06611 -0.00002 0.00002 -0.00007 -0.00005 2.06605 A34 2.08986 0.00005 -0.00003 0.00025 0.00022 2.09008 A35 2.12573 -0.00003 0.00003 -0.00022 -0.00019 2.12554 A36 2.06230 -0.00002 -0.00006 -0.00025 -0.00031 2.06199 A37 2.07070 0.00000 0.00005 0.00006 0.00010 2.07080 A38 2.14836 0.00002 0.00001 0.00020 0.00021 2.14857 A39 2.10435 0.00004 0.00010 0.00050 0.00060 2.10495 A40 2.05831 -0.00001 0.00003 0.00008 0.00012 2.05843 A41 2.09779 0.00001 -0.00002 0.00025 0.00023 2.09802 A42 2.12631 0.00000 -0.00002 -0.00034 -0.00036 2.12594 A43 2.23145 -0.00003 -0.00021 0.00018 -0.00003 2.23141 A44 2.04222 0.00001 0.00010 -0.00007 0.00004 2.04225 A45 2.00949 0.00002 0.00011 -0.00011 -0.00000 2.00949 A46 1.96570 0.00002 0.00008 -0.00000 0.00007 1.96577 A47 2.19054 -0.00003 -0.00012 0.00004 -0.00008 2.19046 A48 2.12571 0.00001 0.00003 -0.00003 0.00001 2.12572 A49 1.94768 0.00002 0.00001 0.00008 0.00009 1.94777 A50 2.09982 -0.00002 0.00005 -0.00014 -0.00009 2.09973 A51 2.23564 -0.00000 -0.00006 0.00006 -0.00000 2.23564 A52 1.99829 -0.00001 0.00007 -0.00007 -0.00000 1.99829 A53 2.09611 0.00002 -0.00005 0.00006 0.00000 2.09612 A54 2.18873 -0.00000 -0.00002 0.00002 -0.00000 2.18872 A55 2.12332 -0.00002 0.00002 -0.00009 -0.00007 2.12325 A56 2.08091 0.00001 -0.00000 0.00006 0.00006 2.08097 A57 2.07896 0.00001 -0.00002 0.00003 0.00001 2.07897 A58 2.10597 -0.00001 0.00001 -0.00001 0.00000 2.10598 A59 2.10744 0.00002 -0.00001 0.00009 0.00007 2.10752 A60 2.06975 -0.00001 0.00000 -0.00008 -0.00008 2.06967 A61 2.09005 -0.00002 0.00003 -0.00009 -0.00007 2.08998 A62 2.09994 -0.00001 0.00000 -0.00005 -0.00005 2.09989 A63 2.09320 0.00002 -0.00003 0.00014 0.00011 2.09331 A64 2.09525 0.00003 -0.00004 0.00015 0.00011 2.09536 A65 2.09285 -0.00002 0.00001 -0.00009 -0.00007 2.09278 A66 2.09508 -0.00001 0.00003 -0.00006 -0.00003 2.09505 A67 2.08968 -0.00002 0.00003 -0.00011 -0.00008 2.08961 A68 2.09288 0.00002 -0.00004 0.00014 0.00011 2.09298 A69 2.10063 -0.00000 0.00001 -0.00004 -0.00003 2.10059 A70 2.10645 0.00000 -0.00001 0.00003 0.00002 2.10647 A71 2.07771 0.00001 -0.00004 0.00007 0.00004 2.07775 A72 2.09902 -0.00001 0.00004 -0.00010 -0.00006 2.09896 A73 3.14104 0.00000 0.00006 0.00011 0.00017 3.14120 A74 3.14180 -0.00003 0.00001 -0.00168 -0.00166 3.14013 D1 -0.00590 -0.00000 0.00028 -0.00060 -0.00032 -0.00622 D2 3.08278 -0.00000 0.00018 -0.00046 -0.00028 3.08250 D3 -0.00024 -0.00000 -0.00026 0.00047 0.00020 -0.00003 D4 3.13184 0.00000 -0.00012 0.00028 0.00016 3.13200 D5 -2.89391 0.00002 0.00062 0.00147 0.00209 -2.89182 D6 -0.79667 0.00003 0.00083 0.00170 0.00253 -0.79414 D7 1.27697 0.00002 0.00058 0.00171 0.00229 1.27926 D8 0.00187 0.00005 0.00008 0.00181 0.00189 0.00376 D9 3.13689 -0.00000 -0.00007 0.00001 -0.00005 3.13684 D10 -0.00444 -0.00002 -0.00002 -0.00091 -0.00092 -0.00537 D11 3.13752 -0.00001 -0.00010 -0.00027 -0.00036 3.13716 D12 -0.00413 0.00003 0.00009 0.00121 0.00129 -0.00284 D13 -3.11378 0.00003 0.00010 0.00100 0.00110 -3.11267 D14 0.00139 -0.00005 -0.00010 -0.00190 -0.00200 -0.00061 D15 -3.13375 -0.00000 0.00004 -0.00014 -0.00010 -3.13385 D16 0.00569 -0.00000 -0.00005 -0.00018 -0.00022 0.00547 D17 -3.13625 -0.00002 0.00003 -0.00079 -0.00076 -3.13701 D18 3.11191 0.00000 -0.00007 0.00005 -0.00002 3.11189 D19 -0.03004 -0.00001 0.00001 -0.00056 -0.00056 -0.03059 D20 1.78498 0.00001 0.00006 0.00015 0.00021 1.78519 D21 -0.33078 -0.00001 0.00002 -0.00009 -0.00007 -0.33085 D22 -2.40764 0.00000 -0.00009 0.00014 0.00005 -2.40760 D23 -1.31777 0.00000 0.00008 -0.00010 -0.00002 -1.31779 D24 2.84965 -0.00001 0.00005 -0.00035 -0.00030 2.84935 D25 0.77279 -0.00000 -0.00007 -0.00011 -0.00018 0.77261 D26 0.01063 0.00000 -0.00022 0.00056 0.00034 0.01098 D27 -3.08029 0.00000 -0.00011 0.00042 0.00031 -3.07998 D28 -0.01104 -0.00000 0.00001 -0.00020 -0.00019 -0.01123 D29 -3.14158 -0.00000 0.00007 -0.00028 -0.00021 3.14140 D30 1.13735 0.00003 -0.00003 0.00045 0.00042 1.13776 D31 -0.97253 -0.00002 -0.00004 -0.00019 -0.00023 -0.97276 D32 -3.02240 -0.00001 -0.00032 0.00015 -0.00017 -3.02257 D33 -3.05450 0.00004 0.00006 0.00059 0.00065 -3.05385 D34 1.11881 -0.00002 0.00005 -0.00005 0.00000 1.11881 D35 -0.93106 -0.00001 -0.00023 0.00030 0.00006 -0.93099 D36 -0.96781 0.00003 0.00008 0.00035 0.00042 -0.96738 D37 -3.07769 -0.00003 0.00007 -0.00029 -0.00022 -3.07791 D38 1.15563 -0.00002 -0.00021 0.00005 -0.00016 1.15547 D39 -0.04758 -0.00002 -0.00090 0.00008 -0.00082 -0.04840 D40 -3.13092 -0.00001 -0.00079 0.00031 -0.00048 -3.13140 D41 1.99324 0.00000 -0.00090 0.00042 -0.00047 1.99277 D42 -1.09009 0.00001 -0.00078 0.00065 -0.00014 -1.09023 D43 -2.18465 0.00001 -0.00050 0.00012 -0.00037 -2.18502 D44 1.01520 0.00002 -0.00038 0.00035 -0.00004 1.01517 D45 0.11045 -0.00002 -0.00039 -0.00032 -0.00071 0.10974 D46 -3.02270 -0.00002 -0.00035 -0.00029 -0.00064 -3.02334 D47 -1.94085 -0.00000 -0.00022 -0.00015 -0.00038 -1.94123 D48 1.20919 -0.00000 -0.00019 -0.00012 -0.00031 1.20888 D49 2.24302 0.00001 -0.00065 0.00012 -0.00053 2.24249 D50 -0.89012 0.00001 -0.00061 0.00015 -0.00046 -0.89058 D51 -3.10769 -0.00000 0.00008 -0.00037 -0.00029 -3.10798 D52 -0.03136 0.00000 -0.00034 0.00015 -0.00019 -0.03156 D53 -0.02236 -0.00001 -0.00002 -0.00060 -0.00062 -0.02298 D54 3.05397 -0.00000 -0.00045 -0.00007 -0.00053 3.05344 D55 0.05781 0.00002 -0.00009 0.00113 0.00103 0.05884 D56 -3.12601 0.00001 -0.00025 0.00079 0.00054 -3.12547 D57 -3.02641 0.00003 0.00002 0.00134 0.00135 -3.02506 D58 0.07296 0.00002 -0.00014 0.00100 0.00086 0.07382 D59 3.14149 0.00000 -0.00006 0.00033 0.00027 -3.14143 D60 -0.05896 -0.00000 0.00017 -0.00037 -0.00020 -0.05917 D61 0.06268 -0.00000 0.00035 -0.00018 0.00017 0.06285 D62 -3.13777 -0.00001 0.00057 -0.00087 -0.00030 -3.13807 D63 -3.11091 0.00000 0.00009 0.00022 0.00030 -3.11060 D64 0.09341 0.00000 0.00008 0.00021 0.00029 0.09370 D65 0.09033 0.00001 -0.00015 0.00094 0.00079 0.09112 D66 -2.98854 0.00001 -0.00015 0.00093 0.00078 -2.98777 D67 -0.03953 -0.00001 -0.00002 -0.00054 -0.00057 -0.04010 D68 3.03635 -0.00001 -0.00002 -0.00054 -0.00056 3.03580 D69 3.05674 -0.00002 0.00001 -0.00077 -0.00077 3.05597 D70 -0.04169 -0.00000 0.00017 -0.00042 -0.00026 -0.04195 D71 0.07792 -0.00000 -0.00006 0.00012 0.00006 0.07798 D72 -3.12114 0.00000 -0.00018 0.00028 0.00010 -3.12103 D73 -3.07199 -0.00000 -0.00010 0.00009 -0.00001 -3.07200 D74 0.01214 -0.00000 -0.00021 0.00024 0.00003 0.01218 D75 0.00643 0.00000 0.00021 -0.00026 -0.00006 0.00637 D76 3.13629 0.00000 0.00015 -0.00019 -0.00003 3.13625 D77 -3.12473 -0.00000 0.00005 -0.00006 -0.00001 -3.12474 D78 0.00513 -0.00000 -0.00001 0.00002 0.00002 0.00515 D79 -3.05800 -0.00002 -0.00039 -0.00113 -0.00152 -3.05952 D80 0.08304 -0.00001 -0.00034 -0.00114 -0.00149 0.08155 D81 0.09593 -0.00001 -0.00033 -0.00122 -0.00155 0.09438 D82 -3.04621 -0.00001 -0.00029 -0.00123 -0.00151 -3.04773 D83 -3.13875 -0.00000 0.00003 -0.00002 0.00001 -3.13874 D84 0.01007 -0.00000 0.00002 -0.00015 -0.00013 0.00994 D85 0.00339 -0.00000 -0.00001 -0.00001 -0.00003 0.00337 D86 -3.13097 -0.00000 -0.00002 -0.00014 -0.00017 -3.13114 D87 3.13907 0.00000 -0.00003 0.00004 0.00001 3.13907 D88 -0.00137 0.00000 -0.00005 0.00006 0.00001 -0.00136 D89 -0.00306 0.00000 0.00002 0.00003 0.00004 -0.00302 D90 3.13968 0.00000 -0.00000 0.00005 0.00005 3.13973 D91 -0.00128 -0.00000 0.00001 -0.00002 -0.00002 -0.00130 D92 -3.14040 -0.00000 0.00000 -0.00004 -0.00004 -3.14044 D93 3.13324 0.00000 0.00002 0.00010 0.00012 3.13336 D94 -0.00588 0.00000 0.00001 0.00009 0.00010 -0.00579 D95 -0.00120 0.00000 -0.00000 0.00004 0.00004 -0.00116 D96 3.14145 0.00000 -0.00002 0.00007 0.00005 3.14151 D97 3.13793 0.00000 0.00001 0.00006 0.00007 3.13800 D98 -0.00260 0.00000 -0.00001 0.00009 0.00007 -0.00253 D99 0.00153 -0.00000 0.00000 -0.00003 -0.00003 0.00150 D100 -3.14094 -0.00000 -0.00000 0.00000 0.00000 -3.14094 D101 -3.14113 -0.00000 0.00002 -0.00005 -0.00004 -3.14117 D102 -0.00041 -0.00000 0.00002 -0.00002 -0.00000 -0.00041 D103 0.00063 -0.00000 -0.00001 -0.00001 -0.00001 0.00061 D104 3.14105 -0.00000 0.00001 -0.00003 -0.00002 3.14103 D105 -3.14009 -0.00000 -0.00001 -0.00004 -0.00005 -3.14013 D106 0.00034 -0.00000 0.00001 -0.00007 -0.00005 0.00028 Item Value Threshold Converged? Maximum Force 0.000201 0.000002 NO RMS Force 0.000030 0.000001 NO Maximum Displacement 0.005584 0.000006 NO RMS Displacement 0.001140 0.000004 NO Predicted change in Energy=-7.644355D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.182005 5.348092 7.721922 2 9 0 -0.338497 7.432466 1.443938 3 9 0 2.952032 10.167180 4.811861 4 8 0 2.711287 5.928078 5.036515 5 1 0 1.762662 5.745673 4.995156 6 7 0 5.178447 6.074938 1.632509 7 7 0 4.922211 8.139764 2.524158 8 7 0 4.748608 7.187913 3.468842 9 7 0 1.876945 7.720038 8.749593 10 7 0 -0.092745 9.157795 15.953103 11 6 0 5.176270 7.421488 1.445350 12 6 0 4.900956 5.967079 2.918438 13 6 0 4.409789 7.541516 4.824334 14 6 0 2.908028 7.320135 5.133715 15 6 0 2.011566 8.106983 4.116375 16 6 0 1.196763 7.408046 3.219841 17 6 0 0.440428 8.119688 2.299468 18 6 0 0.416996 9.517154 2.289287 19 6 0 1.256018 10.188262 3.154354 20 6 0 2.050372 9.499562 4.027771 21 6 0 2.555958 7.840042 6.470815 22 6 0 2.196902 7.117605 7.595400 23 6 0 1.749589 5.496489 9.348873 24 6 0 1.634197 6.839366 9.731443 25 6 0 1.266796 7.314606 11.074939 26 6 0 1.100945 6.428878 12.148691 27 6 0 0.751332 6.898588 13.404949 28 6 0 0.562814 8.272971 13.605954 29 6 0 0.729050 9.168001 12.539427 30 6 0 1.078201 8.687815 11.287749 31 6 0 0.201962 8.761312 14.900633 32 1 0 5.374569 7.887567 0.489624 33 1 0 4.802051 5.053831 3.486902 34 1 0 1.178405 6.325601 3.177530 35 1 0 -0.301331 10.022779 1.645034 36 1 0 2.569151 8.917285 6.599857 37 1 0 1.589445 4.614326 9.953637 38 1 0 1.249680 5.362599 12.016180 39 1 0 0.625539 6.208408 14.231919 40 1 0 0.583227 10.231071 12.697574 41 1 0 1.208474 9.372007 10.456897 42 1 0 4.668498 8.588882 4.965208 43 1 0 4.989407 6.924120 5.515233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.078886 0.000000 3 F 5.681989 5.445103 0.000000 4 O 2.797845 4.946814 4.251872 0.000000 5 H 2.787324 4.457722 4.582349 0.966888 0.000000 6 N 6.825534 5.684638 5.640182 4.206626 4.804518 7 N 6.505298 5.416843 3.636703 4.011443 4.671215 8 N 5.297270 5.480755 3.729265 2.862770 3.650419 9 N 2.602940 7.639599 4.759207 4.206447 4.243463 10 N 9.350971 14.613453 11.593826 11.724571 11.625907 11 C 7.256717 5.514778 4.880518 4.604658 5.202134 12 C 5.554214 5.636787 5.002420 3.046706 3.769703 13 C 4.262645 5.829681 3.003219 2.352256 3.203360 14 C 3.333898 4.915994 2.865517 1.409247 1.951921 15 C 4.543181 3.622111 2.369090 2.466555 2.531797 16 C 5.048054 2.347648 3.637075 2.790053 2.497092 17 C 6.333864 1.345708 4.100304 4.177484 3.827660 18 C 7.071764 2.373038 3.634875 5.068776 4.832868 19 C 6.719179 3.614196 2.371547 4.879498 4.835476 20 C 5.558667 4.081149 1.368759 3.769598 3.887196 21 C 2.813347 5.814936 2.885234 2.395193 2.682027 22 C 1.774093 6.660922 4.197407 2.868355 2.971874 23 C 1.689963 8.402149 6.621609 4.439321 4.360862 24 C 2.561673 8.539674 6.083858 4.902338 4.862621 25 C 3.993433 9.764581 7.085432 6.361728 6.298508 26 C 4.683276 10.847623 8.439816 7.309381 7.216488 27 C 6.061985 12.022418 9.453462 8.649509 8.548487 28 C 6.767461 12.224297 9.307656 9.140555 9.053878 29 C 6.317526 11.281029 8.102795 8.409522 8.348456 30 C 5.008717 10.024148 6.901948 7.025741 6.980073 31 C 8.191736 13.532944 10.550956 10.565262 10.471310 32 H 8.303465 5.810073 5.454086 5.622000 6.159009 33 H 4.988649 6.021365 5.596823 2.745341 3.462854 34 H 4.755442 2.555677 4.535914 2.442043 1.995353 35 H 8.059046 2.598373 4.542467 6.111021 5.811800 36 H 3.761389 6.102672 2.214897 3.376329 3.644807 37 H 2.422828 9.169179 7.689518 5.211772 5.088859 38 H 4.394325 10.889397 8.825203 7.153446 7.050155 39 H 6.748540 12.882552 10.479596 9.433154 9.317992 40 H 7.152391 11.632975 8.234063 9.040809 8.990947 41 H 4.961829 9.348175 5.961437 6.595426 6.579365 42 H 4.927964 6.229498 2.336835 3.303882 4.065540 43 H 3.903184 6.724613 3.893979 2.532015 3.474350 6 7 8 9 10 6 N 0.000000 7 N 2.263670 0.000000 8 N 2.189884 1.352253 0.000000 9 N 8.016181 6.943044 6.034562 0.000000 10 N 15.568200 14.370899 13.534248 7.605088 0.000000 11 C 1.359496 1.320717 2.081340 8.020389 15.532294 12 C 1.319943 2.208273 1.347809 6.798520 14.318526 13 C 3.595751 2.431314 1.441246 4.674915 12.113409 14 C 4.354740 3.396839 2.485361 3.781220 11.377204 15 C 4.508652 3.317844 2.958951 4.651296 12.068158 16 C 4.488943 3.859838 3.567361 5.580156 12.917446 17 C 5.203331 4.487456 4.560269 6.620227 13.703418 18 C 5.911990 4.716919 5.057625 6.862698 13.678042 19 C 5.883952 4.246700 4.615103 6.146900 12.910809 20 C 5.220171 3.515304 3.596749 5.048999 12.121192 21 C 5.779468 4.611409 3.774232 2.380817 9.933070 22 C 6.747802 5.847189 4.852281 1.340693 8.902586 23 C 8.463684 7.976790 6.813941 2.306410 7.772721 24 C 8.873488 8.027891 7.002943 1.341096 6.860502 25 C 10.295497 9.335888 8.366108 2.438010 5.389080 26 C 11.284563 10.495753 9.445705 3.717948 4.831711 27 C 12.604288 11.718719 10.713922 4.859436 3.508499 28 C 13.019170 11.909168 11.020855 5.061315 2.592639 29 C 12.178876 10.906213 10.116971 4.216290 3.511215 30 C 10.810310 9.585265 8.766806 2.831398 4.832962 31 C 14.423076 13.260626 12.402960 6.459498 1.162645 32 H 2.151807 2.099419 3.123633 8.971540 16.450659 33 H 2.150141 3.234857 2.134827 6.584893 14.007416 34 H 4.295376 4.211195 3.684398 5.786216 13.147334 35 H 6.753782 5.621743 6.071624 7.779605 14.335708 36 H 6.289826 4.769985 4.188557 2.556152 9.727627 37 H 9.179079 8.873173 7.658735 3.343325 7.711449 38 H 11.124894 10.549816 9.414417 4.076956 5.630717 39 H 13.397459 12.619952 11.567322 5.822967 3.489597 40 H 12.681686 11.256054 10.572640 4.854436 3.493898 41 H 10.222582 8.845260 8.132388 2.467943 5.652197 42 H 4.205573 2.494956 2.051400 4.782178 11.988616 43 H 3.978993 3.229371 2.077326 4.558727 11.822297 11 12 13 14 15 11 C 0.000000 12 C 2.088323 0.000000 13 C 3.466905 2.520423 0.000000 14 C 4.331193 3.272610 1.549198 0.000000 15 C 4.197575 3.789831 2.563676 1.567723 0.000000 16 C 4.357233 3.986010 3.593849 2.568866 1.398639 17 C 4.862633 4.991308 4.739731 3.842042 2.402038 18 C 5.268276 5.753673 5.125622 4.372974 2.805260 19 C 5.093536 5.582079 4.443013 3.856573 2.414137 20 C 4.556153 4.672781 3.167855 2.590094 1.395934 21 C 5.683003 4.650418 2.497341 1.477191 2.431256 22 C 6.840475 5.523549 3.571468 2.570333 3.621717 23 C 8.826859 7.176563 5.632962 4.736583 5.853404 24 C 9.030199 7.605895 5.681254 4.795090 5.768730 25 C 10.393478 9.030584 6.999997 6.163750 7.043021 26 C 11.495871 9.992542 8.113730 7.298614 8.256110 27 C 12.762661 11.316094 9.350114 8.558174 9.451244 28 C 13.034158 11.762635 9.615149 8.842327 9.600965 29 C 12.079181 10.964220 8.701492 7.937702 8.585942 30 C 10.736413 9.594854 7.361333 6.564369 7.255145 31 C 14.407759 13.170470 10.987517 10.236819 10.954589 32 H 1.081649 3.132367 4.454241 5.288987 4.950885 33 H 3.148615 1.080257 2.851520 3.381634 4.183872 34 H 4.492699 3.748740 3.825213 2.794164 2.179200 35 H 6.067182 6.718188 6.201553 5.456662 3.889382 36 H 5.966860 5.262497 2.903993 2.194379 2.671174 37 H 9.650721 7.892406 6.544657 5.682580 6.815458 38 H 11.462966 9.821716 8.152093 7.345093 8.397561 39 H 13.626337 12.096788 10.227433 9.445793 10.385080 40 H 12.474067 11.508949 9.157740 8.431501 8.954824 41 H 10.037725 9.058494 6.732376 5.952724 6.515171 42 H 3.742999 3.334240 1.088004 2.176550 2.830554 43 H 4.104417 2.768952 1.092921 2.152795 3.496214 16 17 18 19 20 16 C 0.000000 17 C 1.387646 0.000000 18 C 2.433578 1.397699 0.000000 19 C 2.781618 2.382229 1.379378 0.000000 20 C 2.399133 2.735507 2.385488 1.366807 0.000000 21 C 3.550052 4.685488 4.987288 4.266485 2.996346 22 C 4.497795 5.668886 6.089395 5.480610 4.292222 23 C 6.443966 7.634735 8.232819 7.786425 6.665523 24 C 6.551008 7.635349 8.002363 7.390279 6.307275 25 C 7.855966 8.850984 9.097311 8.425775 7.419609 26 C 8.982890 10.015104 10.354375 9.749621 8.733834 27 C 10.207565 11.176737 11.424824 10.777354 9.817537 28 C 10.441328 11.308187 11.385789 10.648230 9.770309 29 C 9.495835 10.297525 10.260831 9.455063 8.619983 30 C 8.169639 9.028771 9.060757 8.272549 7.369622 31 C 11.800926 12.619742 12.635806 11.879490 11.053541 32 H 5.013790 5.260719 5.520133 5.418159 5.115398 33 H 4.314134 5.461980 6.370576 6.248785 5.256311 34 H 1.083428 2.129402 3.399225 3.863510 3.399598 35 H 3.400166 2.144818 1.089363 2.175033 3.388465 36 H 3.947881 4.864254 4.855165 3.900153 2.687714 37 H 7.300896 8.496711 9.173583 8.798306 7.693756 38 H 9.031181 10.132666 10.609719 10.090541 9.031625 39 H 11.091947 12.085969 12.394263 11.787671 10.816029 40 H 9.908246 10.611265 10.434067 9.567003 8.823441 41 H 7.498817 8.288657 8.207153 7.348175 6.485270 42 H 4.061235 5.020248 5.108572 4.181175 2.926211 43 H 4.459503 5.697695 6.167454 5.492410 4.181312 21 22 23 24 25 21 C 0.000000 22 C 1.384026 0.000000 23 C 3.798116 2.429562 0.000000 24 C 3.533085 2.226372 1.401069 0.000000 25 C 4.809987 3.607089 2.553025 1.471672 0.000000 26 C 6.028824 4.733700 3.021435 2.509172 1.401771 27 C 7.226702 5.990701 4.406149 3.778572 2.422338 28 C 7.420933 6.334971 5.219197 4.267894 2.796442 29 C 6.475269 5.549965 4.970023 3.758538 2.422596 30 C 5.109338 4.165391 3.794016 2.479512 1.402341 31 C 8.800674 7.749063 6.623915 5.697868 4.226436 32 H 6.612222 7.821922 9.866308 10.024985 11.368860 33 H 4.659575 5.284479 6.623909 7.226183 8.671068 34 H 3.877745 4.602410 6.252931 6.589801 7.959586 35 H 6.018023 7.077292 9.167481 8.903392 9.935609 36 H 1.085025 2.090101 4.464372 3.872818 4.928597 37 H 4.844527 3.492376 1.081479 2.236554 2.941586 38 H 6.212500 4.849801 2.717050 2.747493 2.167154 39 H 8.162321 6.880349 5.061072 4.655081 3.406084 40 H 6.955661 6.191106 5.915274 4.626677 3.406756 41 H 4.477888 3.774584 4.066959 2.668669 2.149018 42 H 2.700082 3.897609 6.107327 5.914794 7.108035 43 H 2.770150 3.487495 5.218367 5.388975 6.702287 26 27 28 29 30 26 C 0.000000 27 C 1.386016 0.000000 28 C 2.411198 1.401738 0.000000 29 C 2.791733 2.428963 1.402210 0.000000 30 C 2.417546 2.791184 2.410766 1.385346 0.000000 31 C 3.717741 2.451248 1.429995 2.453266 3.718350 32 H 12.503019 13.753473 13.976395 12.977600 11.648977 33 H 9.519219 10.871021 11.433687 10.745414 9.376892 34 H 8.972089 10.252356 10.626533 9.794196 8.447824 35 H 11.189696 12.213282 12.119083 10.976344 9.831947 36 H 6.255985 7.327269 7.316141 6.223128 4.924623 37 H 2.889549 4.222776 5.270585 5.306839 4.316773 38 H 1.084727 2.129857 3.386654 3.876329 3.408383 39 H 2.148129 1.084459 2.158283 3.410929 3.875629 40 H 3.876335 3.410877 2.158640 1.084616 2.148080 41 H 3.396429 3.875279 3.397251 2.146717 1.084161 42 H 8.306351 9.456770 9.571777 8.557068 7.271488 43 H 7.705074 8.955979 9.320616 8.516158 7.192364 31 32 33 34 35 31 C 0.000000 32 H 15.336117 0.000000 33 H 12.852217 4.164314 0.000000 34 H 12.013212 5.222295 3.852780 0.000000 35 H 13.324995 6.173325 7.357134 4.267000 0.000000 36 H 8.633122 6.801885 5.440828 4.512574 5.831986 37 H 6.602679 10.705551 7.234132 7.000931 10.092536 38 H 4.579195 12.500066 9.244634 8.891242 11.475346 39 H 2.672810 14.636377 11.585840 11.068826 13.184771 40 H 2.675635 13.322276 11.377116 10.307190 11.089836 41 H 4.597043 10.904423 8.952166 7.891177 8.963924 42 H 10.894602 4.584892 3.834033 4.527580 6.146447 43 H 10.694889 5.131600 2.765359 4.510744 7.250658 36 37 38 39 40 36 H 0.000000 37 H 5.542844 0.000000 38 H 6.611607 2.220233 0.000000 39 H 8.328506 4.666252 2.452436 0.000000 40 H 6.546150 6.331626 4.960895 4.305557 0.000000 41 H 4.115212 4.799368 4.302140 4.959734 2.479831 42 H 2.680892 7.082520 8.474280 10.386727 8.898074 43 H 3.317643 6.049325 7.660693 9.774263 9.051872 41 42 43 41 H 0.000000 42 H 6.537867 0.000000 43 H 6.686378 1.782398 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): 0.3152006 0.0583272 0.0551754 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 2801.2772976307 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-83015.chk" B after Tr= 0.000901 -0.000540 0.000259 Rot= 1.000000 0.000011 0.000005 -0.000027 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37382700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 561. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2916 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 561. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2901 542. Error on total polarization charges = 0.00821 SCF Done: E(RAPF) = -1753.54017556 A.U. after 9 cycles NFock= 9 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 0.000007037 0.000021370 0.000041959 2 9 0.000000788 -0.000013873 -0.000019199 3 9 -0.000003465 0.000001564 -0.000000376 4 8 -0.000018348 0.000019183 0.000022986 5 1 0.000016120 0.000010706 -0.000034578 6 7 -0.000134212 0.000037454 -0.000055298 7 7 -0.000156311 -0.000075465 -0.000064831 8 7 0.000057673 -0.000029717 0.000045977 9 7 0.000008166 -0.000000257 -0.000002529 10 7 0.000043678 0.000001506 0.000021309 11 6 0.000215630 0.000062995 -0.000051657 12 6 0.000012499 0.000016983 0.000084072 13 6 -0.000018561 -0.000027249 0.000025937 14 6 -0.000002946 0.000034915 -0.000022990 15 6 0.000028407 -0.000060357 0.000040606 16 6 0.000010334 0.000023184 0.000009357 17 6 -0.000014206 0.000016645 0.000008446 18 6 0.000013566 -0.000032440 -0.000001455 19 6 -0.000002273 0.000056703 0.000022548 20 6 -0.000003821 -0.000012237 -0.000033470 21 6 -0.000012165 -0.000020242 -0.000013328 22 6 -0.000021259 -0.000017688 -0.000003764 23 6 0.000007062 -0.000004001 -0.000051618 24 6 -0.000011113 0.000014051 0.000039116 25 6 0.000002950 0.000015009 -0.000003188 26 6 -0.000001127 -0.000007171 -0.000031675 27 6 0.000000007 0.000020672 0.000025693 28 6 0.000043171 -0.000018396 -0.000000320 29 6 -0.000002284 0.000013363 0.000021836 30 6 0.000015456 -0.000034138 -0.000017004 31 6 -0.000083421 0.000003182 -0.000024663 32 1 -0.000001157 0.000001248 -0.000015239 33 1 0.000000251 0.000003737 0.000014489 34 1 -0.000012099 -0.000010344 0.000013009 35 1 -0.000010372 -0.000004932 0.000003517 36 1 0.000007094 0.000002758 0.000005413 37 1 0.000005211 -0.000007676 -0.000002574 38 1 -0.000005100 0.000001454 0.000001394 39 1 0.000003193 0.000001810 -0.000001559 40 1 0.000003938 -0.000004737 0.000000648 41 1 -0.000000735 0.000003073 -0.000001661 42 1 0.000006326 -0.000004929 -0.000003550 43 1 0.000006416 0.000002283 0.000008216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000215630 RMS 0.000036421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000090787 RMS 0.000019956 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= -4.33D-07 DEPred=-7.64D-07 R= 5.67D-01 Trust test= 5.67D-01 RLast= 7.52D-03 DXMaxT set to 1.26D-01 ITU= 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00234 0.00668 0.00931 0.01138 0.01179 Eigenvalues --- 0.01309 0.01450 0.01553 0.01675 0.01711 Eigenvalues --- 0.01778 0.01784 0.01836 0.01953 0.02028 Eigenvalues --- 0.02045 0.02067 0.02069 0.02129 0.02136 Eigenvalues --- 0.02142 0.02171 0.02172 0.02193 0.02203 Eigenvalues --- 0.02206 0.02220 0.02277 0.02290 0.02315 Eigenvalues --- 0.02345 0.02455 0.02498 0.02511 0.03177 Eigenvalues --- 0.04270 0.04463 0.05469 0.06788 0.07435 Eigenvalues --- 0.07770 0.08342 0.09431 0.12033 0.13060 Eigenvalues --- 0.15811 0.15919 0.15990 0.15999 0.16000 Eigenvalues --- 0.16000 0.16004 0.16007 0.16011 0.16054 Eigenvalues --- 0.16335 0.17459 0.19936 0.22034 0.22102 Eigenvalues --- 0.22945 0.23309 0.23519 0.23579 0.23643 Eigenvalues --- 0.23791 0.23958 0.24648 0.24910 0.24956 Eigenvalues --- 0.24997 0.25060 0.25206 0.25585 0.25849 Eigenvalues --- 0.27380 0.27743 0.29079 0.32775 0.34090 Eigenvalues --- 0.34311 0.34499 0.34938 0.35070 0.35246 Eigenvalues --- 0.35341 0.35364 0.35435 0.35504 0.35555 Eigenvalues --- 0.35745 0.35797 0.35858 0.36124 0.37245 Eigenvalues --- 0.39815 0.40980 0.41528 0.41695 0.42347 Eigenvalues --- 0.43527 0.43773 0.44312 0.45365 0.45633 Eigenvalues --- 0.46514 0.46595 0.46661 0.46775 0.48303 Eigenvalues --- 0.48998 0.49262 0.51323 0.51977 0.52276 Eigenvalues --- 0.53047 0.53741 0.54134 0.55571 0.56720 Eigenvalues --- 0.59772 0.65593 1.26217 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 RFO step: Lambda=-1.04420060D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98318 0.31699 -0.10215 -0.06404 -0.11239 RFO-DIIS coefs: -0.02160 Iteration 1 RMS(Cart)= 0.00146250 RMS(Int)= 0.00000075 Iteration 2 RMS(Cart)= 0.00000119 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 3.35255 -0.00002 0.00031 -0.00028 0.00003 3.35258 R2 3.19357 -0.00004 0.00031 -0.00037 -0.00006 3.19351 R3 2.54302 0.00002 -0.00024 0.00020 -0.00003 2.54299 R4 2.58658 -0.00000 -0.00003 0.00007 0.00003 2.58661 R5 1.82715 -0.00002 0.00015 -0.00022 -0.00007 1.82708 R6 2.66309 -0.00003 0.00033 -0.00015 0.00018 2.66327 R7 2.56908 0.00000 -0.00001 0.00004 0.00003 2.56910 R8 2.49433 0.00009 -0.00013 0.00015 0.00002 2.49435 R9 2.55539 0.00005 0.00009 -0.00004 0.00005 2.55543 R10 2.49579 0.00001 -0.00003 0.00002 -0.00001 2.49578 R11 2.54699 -0.00005 0.00012 -0.00014 -0.00002 2.54698 R12 2.72356 0.00003 -0.00017 0.00017 0.00000 2.72356 R13 2.53354 0.00000 -0.00010 0.00008 -0.00002 2.53353 R14 2.53430 0.00001 -0.00002 0.00002 0.00000 2.53431 R15 2.19708 0.00001 -0.00002 0.00003 0.00001 2.19709 R16 2.04402 0.00001 0.00002 -0.00002 0.00000 2.04402 R17 2.04139 0.00000 0.00003 -0.00005 -0.00001 2.04138 R18 2.92756 -0.00000 -0.00010 0.00004 -0.00006 2.92749 R19 2.05603 -0.00000 0.00001 -0.00002 -0.00001 2.05601 R20 2.06532 0.00001 0.00005 -0.00006 -0.00002 2.06530 R21 2.96257 -0.00005 -0.00029 0.00002 -0.00027 2.96230 R22 2.79149 -0.00000 0.00025 -0.00021 0.00004 2.79152 R23 2.64304 -0.00002 0.00001 -0.00003 -0.00002 2.64302 R24 2.63793 0.00002 0.00011 -0.00003 0.00008 2.63801 R25 2.62227 -0.00000 0.00004 -0.00003 0.00000 2.62227 R26 2.04738 0.00001 0.00006 -0.00004 0.00002 2.04740 R27 2.64127 -0.00001 0.00010 -0.00004 0.00006 2.64133 R28 2.60665 0.00003 -0.00024 0.00027 0.00002 2.60667 R29 2.05860 0.00000 -0.00000 0.00000 -0.00000 2.05860 R30 2.58289 0.00001 -0.00017 0.00013 -0.00004 2.58285 R31 2.61543 0.00000 -0.00003 -0.00003 -0.00005 2.61538 R32 2.05040 0.00000 -0.00001 0.00002 0.00001 2.05040 R33 2.64764 0.00002 -0.00014 0.00015 0.00001 2.64765 R34 2.04370 0.00000 0.00000 -0.00001 -0.00001 2.04369 R35 2.78106 -0.00001 0.00002 -0.00001 0.00002 2.78107 R36 2.64896 -0.00001 -0.00002 0.00002 0.00001 2.64897 R37 2.65004 -0.00002 0.00006 -0.00005 0.00001 2.65005 R38 2.61919 0.00002 -0.00007 0.00008 0.00001 2.61920 R39 2.04984 -0.00000 0.00005 -0.00007 -0.00002 2.04981 R40 2.64890 -0.00001 0.00004 -0.00003 0.00001 2.64891 R41 2.04933 -0.00000 0.00004 -0.00005 -0.00001 2.04932 R42 2.64979 -0.00000 0.00000 0.00001 0.00001 2.64981 R43 2.70230 0.00001 -0.00002 -0.00001 -0.00003 2.70227 R44 2.61792 0.00002 -0.00006 0.00005 -0.00001 2.61791 R45 2.04963 -0.00000 0.00005 -0.00006 -0.00001 2.04962 R46 2.04877 0.00000 0.00001 -0.00002 -0.00001 2.04876 A1 1.55402 0.00001 -0.00012 0.00009 -0.00003 1.55398 A2 1.90315 -0.00001 -0.00029 0.00028 -0.00001 1.90314 A3 1.78720 0.00004 0.00019 -0.00012 0.00006 1.78727 A4 1.78495 0.00008 0.00016 -0.00005 0.00011 1.78506 A5 1.91536 -0.00004 -0.00013 0.00006 -0.00007 1.91529 A6 2.11124 0.00004 -0.00009 0.00011 0.00002 2.11126 A7 2.25606 -0.00000 0.00022 -0.00018 0.00004 2.25610 A8 1.95887 0.00000 -0.00001 0.00001 -0.00000 1.95886 A9 2.01145 -0.00008 -0.00018 0.00007 -0.00011 2.01134 A10 2.15094 0.00003 0.00009 -0.00004 0.00005 2.15099 A11 2.12077 0.00005 0.00009 -0.00002 0.00007 2.12084 A12 1.92580 -0.00001 -0.00003 0.00004 0.00001 1.92581 A13 2.21555 0.00002 -0.00003 0.00009 0.00006 2.21561 A14 2.14184 -0.00001 0.00006 -0.00013 -0.00007 2.14177 A15 1.96130 -0.00000 -0.00006 0.00001 -0.00004 1.96125 A16 1.87765 -0.00001 0.00010 -0.00011 -0.00000 1.87764 A17 1.90845 0.00001 0.00005 0.00002 0.00007 1.90852 A18 1.92006 0.00001 -0.00004 0.00010 0.00006 1.92012 A19 1.88297 0.00000 -0.00013 0.00010 -0.00003 1.88294 A20 1.91330 -0.00000 0.00009 -0.00014 -0.00005 1.91325 A21 1.83663 -0.00000 -0.00014 0.00011 -0.00002 1.83661 A22 1.95109 -0.00002 -0.00020 0.00027 0.00007 1.95116 A23 1.95716 0.00001 -0.00019 -0.00007 -0.00027 1.95689 A24 1.93157 0.00002 0.00030 -0.00006 0.00024 1.93182 A25 1.94068 0.00001 0.00036 -0.00022 0.00014 1.94082 A26 1.84881 -0.00001 -0.00011 -0.00004 -0.00015 1.84867 A27 2.09241 -0.00003 0.00016 0.00002 0.00017 2.09258 A28 2.12468 0.00004 -0.00020 0.00013 -0.00007 2.12461 A29 2.06466 -0.00001 0.00003 -0.00013 -0.00010 2.06456 A30 2.07876 0.00001 0.00004 0.00000 0.00004 2.07880 A31 2.13433 -0.00001 0.00008 -0.00001 0.00007 2.13440 A32 2.06831 -0.00000 -0.00016 0.00005 -0.00011 2.06820 A33 2.06605 -0.00000 0.00006 -0.00009 -0.00003 2.06602 A34 2.09008 0.00001 -0.00004 0.00010 0.00006 2.09013 A35 2.12554 -0.00000 -0.00000 -0.00002 -0.00003 2.12551 A36 2.06199 0.00002 -0.00022 0.00028 0.00006 2.06205 A37 2.07080 -0.00002 0.00014 -0.00022 -0.00008 2.07073 A38 2.14857 -0.00000 0.00007 -0.00006 0.00001 2.14858 A39 2.10495 -0.00003 0.00045 -0.00058 -0.00013 2.10482 A40 2.05843 -0.00001 0.00010 -0.00022 -0.00012 2.05831 A41 2.09802 -0.00001 0.00018 -0.00019 -0.00001 2.09801 A42 2.12594 0.00002 -0.00028 0.00042 0.00014 2.12608 A43 2.23141 0.00001 -0.00006 -0.00002 -0.00008 2.23133 A44 2.04225 -0.00000 0.00003 -0.00002 0.00001 2.04226 A45 2.00949 -0.00001 0.00003 0.00004 0.00007 2.00956 A46 1.96577 -0.00000 0.00003 -0.00001 0.00002 1.96580 A47 2.19046 0.00000 -0.00003 -0.00003 -0.00006 2.19040 A48 2.12572 0.00000 -0.00001 0.00004 0.00004 2.12576 A49 1.94777 0.00001 -0.00002 0.00007 0.00005 1.94783 A50 2.09973 -0.00001 0.00012 -0.00015 -0.00003 2.09970 A51 2.23564 0.00000 -0.00010 0.00008 -0.00002 2.23562 A52 1.99829 -0.00002 0.00012 -0.00016 -0.00004 1.99825 A53 2.09612 -0.00000 -0.00012 0.00013 0.00001 2.09613 A54 2.18872 0.00002 -0.00000 0.00003 0.00002 2.18875 A55 2.12325 0.00000 0.00006 -0.00005 0.00001 2.12326 A56 2.08097 -0.00000 -0.00001 -0.00000 -0.00001 2.08096 A57 2.07897 0.00000 -0.00006 0.00005 -0.00000 2.07897 A58 2.10598 -0.00000 0.00003 -0.00003 0.00000 2.10598 A59 2.10752 0.00000 -0.00004 0.00008 0.00003 2.10755 A60 2.06967 -0.00000 0.00001 -0.00004 -0.00003 2.06964 A61 2.08998 0.00000 0.00005 -0.00006 -0.00001 2.08997 A62 2.09989 -0.00000 0.00002 -0.00003 -0.00001 2.09988 A63 2.09331 -0.00000 -0.00007 0.00009 0.00002 2.09333 A64 2.09536 -0.00000 -0.00010 0.00012 0.00001 2.09537 A65 2.09278 0.00000 0.00003 -0.00005 -0.00001 2.09277 A66 2.09505 -0.00000 0.00007 -0.00007 -0.00000 2.09505 A67 2.08961 -0.00000 0.00008 -0.00009 -0.00001 2.08959 A68 2.09298 0.00000 -0.00009 0.00011 0.00002 2.09300 A69 2.10059 0.00000 0.00001 -0.00001 -0.00000 2.10059 A70 2.10647 0.00000 -0.00000 0.00002 0.00001 2.10649 A71 2.07775 -0.00000 -0.00009 0.00009 0.00000 2.07775 A72 2.09896 -0.00000 0.00009 -0.00011 -0.00001 2.09895 A73 3.14120 -0.00001 -0.00005 -0.00008 -0.00013 3.14107 A74 3.14013 0.00008 0.00019 0.00190 0.00209 3.14222 D1 -0.00622 0.00001 0.00001 0.00037 0.00038 -0.00584 D2 3.08250 0.00001 -0.00006 0.00040 0.00034 3.08284 D3 -0.00003 -0.00001 0.00003 -0.00039 -0.00036 -0.00040 D4 3.13200 -0.00000 -0.00009 0.00007 -0.00002 3.13198 D5 -2.89182 0.00002 0.00142 0.00041 0.00183 -2.88999 D6 -0.79414 0.00003 0.00159 0.00056 0.00215 -0.79199 D7 1.27926 0.00001 0.00118 0.00065 0.00183 1.28109 D8 0.00376 -0.00009 -0.00031 -0.00102 -0.00133 0.00243 D9 3.13684 0.00000 -0.00003 0.00011 0.00008 3.13692 D10 -0.00537 0.00005 0.00014 0.00056 0.00070 -0.00467 D11 3.13716 0.00003 -0.00003 0.00050 0.00047 3.13763 D12 -0.00284 -0.00005 -0.00024 -0.00060 -0.00084 -0.00368 D13 -3.11267 -0.00004 -0.00005 -0.00049 -0.00054 -3.11321 D14 -0.00061 0.00009 0.00035 0.00102 0.00137 0.00075 D15 -3.13385 -0.00000 0.00007 -0.00009 -0.00002 -3.13388 D16 0.00547 0.00000 0.00006 0.00001 0.00008 0.00555 D17 -3.13701 0.00002 0.00022 0.00008 0.00030 -3.13672 D18 3.11189 -0.00001 -0.00015 -0.00010 -0.00025 3.11163 D19 -0.03059 0.00001 0.00001 -0.00004 -0.00003 -0.03063 D20 1.78519 -0.00001 -0.00008 -0.00021 -0.00029 1.78490 D21 -0.33085 -0.00001 -0.00006 -0.00028 -0.00033 -0.33119 D22 -2.40760 -0.00001 -0.00025 -0.00006 -0.00031 -2.40791 D23 -1.31779 0.00001 0.00015 -0.00008 0.00007 -1.31772 D24 2.84935 0.00000 0.00018 -0.00015 0.00003 2.84938 D25 0.77261 0.00001 -0.00002 0.00007 0.00005 0.77266 D26 0.01098 -0.00001 -0.00004 -0.00025 -0.00029 0.01069 D27 -3.07998 -0.00001 0.00003 -0.00027 -0.00024 -3.08022 D28 -0.01123 0.00000 0.00006 -0.00006 0.00001 -0.01122 D29 3.14140 0.00000 -0.00000 0.00005 0.00004 3.14144 D30 1.13776 -0.00000 0.00023 -0.00001 0.00023 1.13799 D31 -0.97276 0.00001 0.00039 -0.00037 0.00003 -0.97274 D32 -3.02257 0.00000 0.00011 -0.00015 -0.00003 -3.02260 D33 -3.05385 -0.00001 0.00029 -0.00006 0.00023 -3.05362 D34 1.11881 0.00001 0.00045 -0.00042 0.00003 1.11884 D35 -0.93099 -0.00000 0.00017 -0.00020 -0.00003 -0.93102 D36 -0.96738 -0.00001 0.00030 -0.00011 0.00019 -0.96720 D37 -3.07791 0.00001 0.00046 -0.00047 -0.00001 -3.07792 D38 1.15547 -0.00000 0.00018 -0.00025 -0.00007 1.15540 D39 -0.04840 0.00001 -0.00096 0.00095 -0.00001 -0.04840 D40 -3.13140 0.00000 -0.00077 0.00063 -0.00015 -3.13154 D41 1.99277 -0.00000 -0.00106 0.00123 0.00017 1.99294 D42 -1.09023 -0.00001 -0.00088 0.00090 0.00003 -1.09020 D43 -2.18502 0.00002 -0.00053 0.00091 0.00038 -2.18464 D44 1.01517 0.00001 -0.00034 0.00058 0.00024 1.01540 D45 0.10974 0.00001 -0.00011 -0.00059 -0.00069 0.10904 D46 -3.02334 0.00001 -0.00004 -0.00055 -0.00058 -3.02392 D47 -1.94123 0.00000 -0.00005 -0.00054 -0.00058 -1.94181 D48 1.20888 0.00000 0.00002 -0.00050 -0.00047 1.20841 D49 2.24249 -0.00002 -0.00054 -0.00032 -0.00086 2.24163 D50 -0.89058 -0.00002 -0.00047 -0.00028 -0.00076 -0.89134 D51 -3.10798 -0.00000 0.00017 -0.00035 -0.00018 -3.10816 D52 -0.03156 0.00000 -0.00066 0.00047 -0.00019 -0.03174 D53 -0.02298 0.00000 -0.00002 -0.00003 -0.00005 -0.02302 D54 3.05344 0.00001 -0.00084 0.00079 -0.00005 3.05339 D55 0.05884 0.00000 -0.00025 0.00046 0.00022 0.05906 D56 -3.12547 0.00001 -0.00032 0.00072 0.00040 -3.12507 D57 -3.02506 -0.00000 -0.00007 0.00014 0.00007 -3.02499 D58 0.07382 0.00001 -0.00014 0.00039 0.00025 0.07407 D59 -3.14143 -0.00001 -0.00002 -0.00007 -0.00009 -3.14152 D60 -0.05917 -0.00000 0.00015 -0.00030 -0.00015 -0.05932 D61 0.06285 -0.00001 0.00077 -0.00086 -0.00009 0.06276 D62 -3.13807 -0.00001 0.00094 -0.00109 -0.00015 -3.13822 D63 -3.11060 0.00000 0.00002 0.00008 0.00010 -3.11051 D64 0.09370 0.00001 0.00019 0.00005 0.00024 0.09393 D65 0.09112 0.00000 -0.00015 0.00032 0.00016 0.09128 D66 -2.98777 0.00001 0.00001 0.00029 0.00030 -2.98747 D67 -0.04010 0.00001 0.00000 0.00004 0.00004 -0.04006 D68 3.03580 0.00000 -0.00017 0.00006 -0.00011 3.03568 D69 3.05597 0.00000 0.00007 -0.00014 -0.00006 3.05590 D70 -0.04195 -0.00001 0.00015 -0.00040 -0.00025 -0.04220 D71 0.07798 0.00000 0.00001 0.00002 0.00003 0.07801 D72 -3.12103 -0.00000 -0.00006 0.00005 -0.00002 -3.12105 D73 -3.07200 0.00000 -0.00006 -0.00002 -0.00008 -3.07207 D74 0.01218 -0.00000 -0.00013 0.00001 -0.00013 0.01205 D75 0.00637 0.00001 -0.00006 0.00035 0.00029 0.00666 D76 3.13625 0.00001 0.00001 0.00024 0.00025 3.13650 D77 -3.12474 -0.00000 0.00007 -0.00016 -0.00009 -3.12483 D78 0.00515 -0.00000 0.00013 -0.00026 -0.00013 0.00502 D79 -3.05952 -0.00001 -0.00050 -0.00090 -0.00140 -3.06092 D80 0.08155 -0.00001 -0.00044 -0.00094 -0.00138 0.08017 D81 0.09438 -0.00001 -0.00057 -0.00079 -0.00135 0.09303 D82 -3.04773 -0.00001 -0.00051 -0.00082 -0.00133 -3.04906 D83 -3.13874 -0.00000 0.00005 -0.00008 -0.00002 -3.13877 D84 0.00994 -0.00000 0.00005 -0.00017 -0.00012 0.00981 D85 0.00337 -0.00000 -0.00000 -0.00004 -0.00005 0.00332 D86 -3.13114 -0.00000 -0.00001 -0.00014 -0.00015 -3.13128 D87 3.13907 0.00000 -0.00005 0.00007 0.00002 3.13909 D88 -0.00136 0.00000 -0.00008 0.00010 0.00002 -0.00134 D89 -0.00302 0.00000 0.00001 0.00003 0.00004 -0.00298 D90 3.13973 0.00000 -0.00002 0.00006 0.00004 3.13977 D91 -0.00130 0.00000 0.00001 0.00004 0.00005 -0.00125 D92 -3.14044 -0.00000 -0.00000 -0.00003 -0.00003 -3.14047 D93 3.13336 0.00000 0.00001 0.00013 0.00015 3.13350 D94 -0.00579 0.00000 0.00000 0.00006 0.00007 -0.00572 D95 -0.00116 -0.00000 -0.00002 -0.00002 -0.00004 -0.00120 D96 3.14151 -0.00000 -0.00004 -0.00007 -0.00011 3.14139 D97 3.13800 0.00000 -0.00001 0.00004 0.00004 3.13803 D98 -0.00253 -0.00000 -0.00003 -0.00000 -0.00003 -0.00256 D99 0.00150 0.00000 0.00002 0.00001 0.00003 0.00153 D100 -3.14094 0.00000 0.00001 0.00001 0.00002 -3.14092 D101 -3.14117 0.00000 0.00004 0.00006 0.00010 -3.14106 D102 -0.00041 0.00000 0.00003 0.00005 0.00009 -0.00032 D103 0.00061 -0.00000 -0.00001 -0.00002 -0.00003 0.00058 D104 3.14103 -0.00000 0.00001 -0.00005 -0.00003 3.14100 D105 -3.14013 -0.00000 -0.00000 -0.00001 -0.00002 -3.14015 D106 0.00028 -0.00000 0.00002 -0.00004 -0.00002 0.00026 Item Value Threshold Converged? Maximum Force 0.000091 0.000002 NO RMS Force 0.000020 0.000001 NO Maximum Displacement 0.008048 0.000006 NO RMS Displacement 0.001463 0.000004 NO Predicted change in Energy=-4.971254D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.182257 5.348461 7.721608 2 9 0 -0.339475 7.431045 1.445619 3 9 0 2.952043 10.167174 4.811300 4 8 0 2.712576 5.928191 5.037183 5 1 0 1.764091 5.745580 4.994390 6 7 0 5.178404 6.075163 1.632219 7 7 0 4.921887 8.140026 2.523516 8 7 0 4.749072 7.188348 3.468554 9 7 0 1.877472 7.720358 8.749535 10 7 0 -0.091647 9.157626 15.953300 11 6 0 5.176675 7.421709 1.444916 12 6 0 4.901528 5.967467 2.918304 13 6 0 4.410496 7.542153 4.824055 14 6 0 2.908888 7.320447 5.133778 15 6 0 2.011782 8.106622 4.116707 16 6 0 1.196695 7.407364 3.220699 17 6 0 0.439603 8.118652 2.300673 18 6 0 0.415587 9.516139 2.290492 19 6 0 1.254875 10.187677 3.154987 20 6 0 2.050062 9.499240 4.027818 21 6 0 2.556767 7.840439 6.470854 22 6 0 2.197439 7.118001 7.595316 23 6 0 1.749100 5.496761 9.348339 24 6 0 1.634147 6.839608 9.731174 25 6 0 1.266582 7.314737 11.074672 26 6 0 1.098514 6.428720 12.147844 27 6 0 0.748818 6.898350 13.404112 28 6 0 0.562397 8.272939 13.605689 29 6 0 0.730852 9.168264 12.539748 30 6 0 1.080071 8.688148 11.288069 31 6 0 0.201338 8.761173 14.900333 32 1 0 5.374593 7.887653 0.489044 33 1 0 4.802942 5.054335 3.486999 34 1 0 1.178600 6.324903 3.178430 35 1 0 -0.303486 10.021383 1.646774 36 1 0 2.570076 8.917686 6.599878 37 1 0 1.588544 4.614545 9.952911 38 1 0 1.245463 5.362262 12.014888 39 1 0 0.621280 6.207939 14.230612 40 1 0 0.586669 10.231485 12.698339 41 1 0 1.212019 9.372557 10.457668 42 1 0 4.669019 8.589594 4.964655 43 1 0 4.990384 6.925074 5.514996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.077028 0.000000 3 F 5.681765 5.445025 0.000000 4 O 2.797044 4.947011 4.251747 0.000000 5 H 2.787522 4.456406 4.582057 0.966851 0.000000 6 N 6.825368 5.685088 5.639840 4.206625 4.803161 7 N 6.505273 5.417236 3.636423 4.011459 4.670147 8 N 5.297376 5.481284 3.729033 2.862851 3.649640 9 N 2.602965 7.638438 4.759338 4.206045 4.244256 10 N 9.350996 14.612162 11.594282 11.724100 11.626844 11 C 7.256842 5.516158 4.880483 4.605081 5.201337 12 C 5.554217 5.637284 5.002146 3.046753 3.768671 13 C 4.262997 5.829957 3.002996 2.352282 3.203146 14 C 3.333704 4.915955 2.865259 1.409343 1.951972 15 C 4.542227 3.622088 2.369056 2.466567 2.531046 16 C 5.046642 2.347612 3.637006 2.790245 2.495886 17 C 6.332246 1.345690 4.100249 4.177681 3.826467 18 C 7.070197 2.373087 3.634822 5.068909 4.831836 19 C 6.718041 3.614264 2.371533 4.879629 4.834762 20 C 5.557925 4.081062 1.368777 3.769634 3.886644 21 C 2.813290 5.814534 2.885144 2.395075 2.682669 22 C 1.774106 6.659782 4.197336 2.867936 2.972565 23 C 1.689933 8.399796 6.621522 4.438522 4.361078 24 C 2.561699 8.537880 6.083971 4.901758 4.863219 25 C 3.993463 9.762766 7.085690 6.361186 6.299174 26 C 4.683271 10.844818 8.440171 7.308709 7.216756 27 C 6.061994 12.019721 9.453879 8.648876 8.548864 28 C 6.767491 12.222498 9.308051 9.140044 9.054616 29 C 6.317590 11.280213 8.103111 8.409148 8.349536 30 C 5.008790 10.023435 6.902198 7.025383 6.981188 31 C 8.191748 13.531113 10.551388 10.564744 10.472043 32 H 8.303522 5.811548 5.454068 5.622401 6.158112 33 H 4.988628 6.021664 5.596492 2.745238 3.461888 34 H 4.754075 2.555530 4.535902 2.442422 1.994023 35 H 8.057216 2.598385 4.542461 6.111115 5.810671 36 H 3.761389 6.102619 2.214978 3.376300 3.645470 37 H 2.422776 9.166458 7.689407 5.210901 5.088908 38 H 4.394318 10.885832 8.825603 7.152695 7.050056 39 H 6.748518 12.879250 10.480049 9.432439 9.318132 40 H 7.152459 11.632880 8.234349 9.040526 8.992245 41 H 4.961929 9.348456 5.961591 6.595224 6.580817 42 H 4.928460 6.229836 2.336725 3.303937 4.065453 43 H 3.903898 6.724822 3.893743 2.531895 3.474364 6 7 8 9 10 6 N 0.000000 7 N 2.263597 0.000000 8 N 2.189893 1.352277 0.000000 9 N 8.016172 6.943191 6.034723 0.000000 10 N 15.568185 14.371156 13.534382 7.605090 0.000000 11 C 1.359511 1.320710 2.081445 8.020685 15.532605 12 C 1.319953 2.208231 1.347801 6.798587 14.318520 13 C 3.595770 2.431348 1.441248 4.675186 12.113593 14 C 4.354578 3.396667 2.485297 3.781196 11.377191 15 C 4.508548 3.317844 2.959069 4.650842 12.067889 16 C 4.489102 3.860041 3.567743 5.579377 12.916748 17 C 5.203740 4.487871 4.560804 6.619208 13.702405 18 C 5.912534 4.717492 5.058214 6.861572 13.676920 19 C 5.884358 4.247188 4.615594 6.146076 12.910109 20 C 5.220127 3.515362 3.596895 5.048645 12.121086 21 C 5.779409 4.611402 3.774286 2.380808 9.933069 22 C 6.747755 5.847249 4.852417 1.340684 8.902577 23 C 8.463639 7.976945 6.814189 2.306389 7.772759 24 C 8.873511 8.028117 7.003198 1.341098 6.860497 25 C 10.295573 9.336201 8.366406 2.438028 5.389066 26 C 11.284896 10.496402 9.446359 3.718012 4.831656 27 C 12.604616 11.719371 10.714544 4.859491 3.508427 28 C 13.019283 11.909550 11.021166 5.061324 2.592628 29 C 12.178759 10.906280 10.116952 4.216264 3.511261 30 C 10.810156 9.585269 8.766743 2.831364 4.832981 31 C 14.423199 13.261033 12.403275 6.459492 1.162650 32 H 2.151849 2.099454 3.123744 8.971819 16.451012 33 H 2.150179 3.234801 2.134773 6.584857 14.007236 34 H 4.295529 4.211387 3.684831 5.785579 13.146678 35 H 6.754552 5.622517 6.072340 7.778207 14.334142 36 H 6.289749 4.769958 4.188535 2.556231 9.727736 37 H 9.179021 8.873337 7.659001 3.343302 7.711504 38 H 11.125469 10.550745 9.415397 4.077080 5.630607 39 H 13.397930 12.620788 11.568136 5.823027 3.489494 40 H 12.681405 11.255902 10.572379 4.854377 3.494003 41 H 10.222210 8.844943 8.131988 2.467855 5.652230 42 H 4.205587 2.495038 2.051394 4.782638 11.989033 43 H 3.979153 3.229513 2.077371 4.559050 11.822416 11 12 13 14 15 11 C 0.000000 12 C 2.088396 0.000000 13 C 3.467004 2.520443 0.000000 14 C 4.331376 3.272536 1.549164 0.000000 15 C 4.198110 3.789827 2.563747 1.567580 0.000000 16 C 4.358194 3.986293 3.594084 2.568859 1.398628 17 C 4.863939 4.991777 4.740021 3.842003 2.402055 18 C 5.269686 5.754206 5.125901 4.372859 2.805287 19 C 5.094648 5.582496 4.443256 3.856473 2.414250 20 C 4.556669 4.672826 3.167939 2.589956 1.395977 21 C 5.683248 4.650434 2.497445 1.477211 2.431022 22 C 6.840724 5.523610 3.571753 2.570275 3.621127 23 C 8.827106 7.176679 5.633454 4.736397 5.852380 24 C 9.030527 7.606024 5.681681 4.795020 5.768030 25 C 10.393867 9.030743 7.000438 6.163718 7.042420 26 C 11.496525 9.993001 8.114607 7.298613 8.255215 27 C 12.763315 11.316524 9.350923 8.558183 9.450444 28 C 13.034591 11.762799 9.615561 8.842315 9.600477 29 C 12.079366 10.964114 8.701490 7.937673 8.585771 30 C 10.736559 9.594717 7.361285 6.564334 7.254977 31 C 14.408205 13.170633 10.987920 10.236801 10.954119 32 H 1.081649 3.132444 4.454343 5.289137 4.951402 33 H 3.148688 1.080251 2.851486 3.381507 4.183726 34 H 4.493624 3.749082 3.825562 2.794350 2.179238 35 H 6.068872 6.718868 6.201881 5.456519 3.889389 36 H 5.967071 5.262456 2.903926 2.194405 2.671264 37 H 9.650950 7.892525 6.545187 5.682364 6.814324 38 H 11.463859 9.822470 8.153369 7.345144 8.396428 39 H 13.627138 12.097382 10.228470 9.445804 10.384102 40 H 12.474074 11.508645 9.157429 8.431454 8.954908 41 H 10.037629 9.058097 6.731882 5.952673 6.515366 42 H 3.743024 3.334240 1.087996 2.176556 2.830757 43 H 4.104498 2.769064 1.092912 2.152736 3.496189 16 17 18 19 20 16 C 0.000000 17 C 1.387647 0.000000 18 C 2.433587 1.397730 0.000000 19 C 2.781698 2.382306 1.379391 0.000000 20 C 2.399088 2.735439 2.385392 1.366785 0.000000 21 C 3.549769 4.685103 4.986787 4.266078 2.996130 22 C 4.496943 5.667851 6.088286 5.479768 4.291744 23 C 6.442324 7.632738 8.230848 7.785021 6.664710 24 C 6.549809 7.633821 8.000778 7.389157 6.306734 25 C 7.854831 8.849476 9.095724 8.424686 7.419168 26 C 8.981164 10.012832 10.352098 9.748111 8.733176 27 C 10.205959 11.174574 11.422628 10.775914 9.816963 28 C 10.440287 11.306736 11.384234 10.647202 9.769983 29 C 9.495391 10.296852 10.260003 9.454498 8.619907 30 C 8.169240 9.028168 9.059995 8.272011 7.369532 31 C 11.799889 12.618281 12.634238 11.878467 11.053239 32 H 5.014722 5.262079 5.521677 5.419357 5.115920 33 H 4.314242 5.462246 6.370887 6.249017 5.256236 34 H 1.083437 2.129345 3.399207 3.863598 3.399606 35 H 3.400129 2.144796 1.089362 2.175052 3.388391 36 H 3.947923 4.864209 4.854974 3.899987 2.687770 37 H 7.299046 8.494444 9.171375 8.796755 7.692852 38 H 9.028986 10.129811 10.606944 10.088734 9.030794 39 H 11.089992 12.083347 12.391649 11.785976 10.815317 40 H 9.908251 10.611180 10.433804 9.566816 8.823583 41 H 7.499063 8.288876 8.207173 7.348156 6.485471 42 H 4.061537 5.020612 5.108945 4.181524 2.926441 43 H 4.459651 5.697904 6.167642 5.492563 4.181330 21 22 23 24 25 21 C 0.000000 22 C 1.383997 0.000000 23 C 3.798035 2.429509 0.000000 24 C 3.533069 2.226362 1.401076 0.000000 25 C 4.809998 3.607093 2.553054 1.471680 0.000000 26 C 6.028903 4.733736 3.021430 2.509189 1.401774 27 C 7.226775 5.990731 4.406168 3.778589 2.422344 28 C 7.420946 6.334968 5.219239 4.267898 2.796439 29 C 6.475226 5.549942 4.970095 3.758546 2.422604 30 C 5.109286 4.165369 3.794088 2.479521 1.402348 31 C 8.800676 7.749045 6.623940 5.697855 4.226416 32 H 6.612444 7.822133 9.866492 10.025282 11.369235 33 H 4.659514 5.284472 6.623972 7.226215 8.671105 34 H 3.877660 4.601730 6.251325 6.588695 7.958527 35 H 6.017417 7.075974 9.165120 8.901440 9.933595 36 H 1.085028 2.090125 4.464389 3.872904 4.928725 37 H 4.844437 3.492320 1.081476 2.236549 2.941606 38 H 6.212664 4.849896 2.717024 2.747540 2.167166 39 H 8.162415 6.880381 5.061061 4.655089 3.406079 40 H 6.955569 6.191058 5.915348 4.626673 3.406756 41 H 4.477769 3.774537 4.067046 2.668674 2.149022 42 H 2.700274 3.898035 6.108046 5.915454 7.108738 43 H 2.770208 3.487907 5.219245 5.389600 6.702876 26 27 28 29 30 26 C 0.000000 27 C 1.386019 0.000000 28 C 2.411198 1.401741 0.000000 29 C 2.791749 2.428982 1.402218 0.000000 30 C 2.417554 2.791190 2.410756 1.385339 0.000000 31 C 3.717721 2.451227 1.429978 2.453257 3.718326 32 H 12.503637 13.754108 13.976839 12.977817 11.649148 33 H 9.519557 10.871314 11.433702 10.745166 9.376624 34 H 8.970373 10.250763 10.625549 9.793847 8.447537 35 H 11.186836 12.210474 12.117032 10.975179 9.830886 36 H 6.256227 7.327503 7.316274 6.223149 4.924626 37 H 2.889479 4.222759 5.270636 5.306949 4.316877 38 H 1.084714 2.129828 3.386631 3.876332 3.408392 39 H 2.148120 1.084452 2.158291 3.410946 3.875627 40 H 3.876344 3.410893 2.158651 1.084610 2.148067 41 H 3.396433 3.875280 3.397235 2.146698 1.084156 42 H 8.307592 9.457945 9.572465 8.557222 7.271577 43 H 7.706341 8.957107 9.321112 8.516023 7.192173 31 32 33 34 35 31 C 0.000000 32 H 15.336585 0.000000 33 H 12.852222 4.164397 0.000000 34 H 12.012221 5.223153 3.852974 0.000000 35 H 13.322905 6.175250 7.357554 4.266909 0.000000 36 H 8.633248 6.802100 5.440698 4.512763 5.831701 37 H 6.602714 10.705708 7.234210 6.999070 10.089876 38 H 4.579146 12.500895 9.245289 8.888990 11.471898 39 H 2.672803 14.637148 11.586300 11.066844 13.181447 40 H 2.675645 13.322335 11.376670 10.307300 11.089346 41 H 4.597014 10.904376 8.951648 7.891554 8.963793 42 H 10.895288 4.584937 3.833987 4.527963 6.146882 43 H 10.695362 5.131702 2.765425 4.511036 7.250885 36 37 38 39 40 36 H 0.000000 37 H 5.542857 0.000000 38 H 6.611957 2.220030 0.000000 39 H 8.328784 4.666179 2.452388 0.000000 40 H 6.546082 6.331756 4.960891 4.305575 0.000000 41 H 4.115066 4.799503 4.302153 4.959727 2.479803 42 H 2.680888 7.083293 8.475977 10.388188 8.897823 43 H 3.317433 6.050302 7.662598 9.775752 9.051269 41 42 43 41 H 0.000000 42 H 6.537360 0.000000 43 H 6.685523 1.782352 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): 0.3151833 0.0583298 0.0551815 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 2801.3146885357 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-83015.chk" B after Tr= 0.001404 -0.000988 0.000689 Rot= 1.000000 0.000018 -0.000013 -0.000060 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= 37361523. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2165. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2349 1484. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2165. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 1962 1843. Error on total polarization charges = 0.00821 SCF Done: E(RAPF) = -1753.54017598 A.U. after 8 cycles NFock= 8 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 -0.000023278 0.000030423 0.000037843 2 9 -0.000009003 -0.000013764 -0.000024695 3 9 -0.000003712 0.000004504 -0.000006665 4 8 0.000022588 0.000062921 -0.000012453 5 1 -0.000014537 0.000004629 -0.000022757 6 7 0.000020216 0.000025461 -0.000028547 7 7 0.000004820 -0.000028017 -0.000007290 8 7 0.000018586 -0.000016163 -0.000013505 9 7 -0.000006229 -0.000001630 0.000006310 10 7 -0.000027436 -0.000005122 -0.000008630 11 6 -0.000010749 0.000015824 -0.000039470 12 6 -0.000026861 0.000018722 0.000060939 13 6 -0.000030299 -0.000014164 0.000017605 14 6 -0.000016016 -0.000042686 0.000018077 15 6 0.000021158 -0.000005548 0.000019549 16 6 0.000003836 0.000003579 0.000000900 17 6 0.000000652 0.000040822 0.000021878 18 6 0.000009540 -0.000057116 -0.000003805 19 6 -0.000013056 0.000059580 0.000001549 20 6 0.000009533 -0.000034641 0.000000161 21 6 0.000003178 -0.000000463 -0.000028005 22 6 0.000005118 -0.000033575 0.000003084 23 6 0.000032710 -0.000010371 -0.000032574 24 6 -0.000029401 0.000020694 0.000033556 25 6 0.000002383 0.000016341 -0.000007416 26 6 0.000005198 0.000003694 -0.000026821 27 6 -0.000007321 0.000027325 0.000013642 28 6 -0.000018264 -0.000021714 -0.000025678 29 6 -0.000009404 0.000000605 0.000024839 30 6 0.000022750 -0.000039667 -0.000019008 31 6 0.000054975 0.000016413 0.000034951 32 1 0.000002541 0.000001408 -0.000010813 33 1 -0.000002712 -0.000004529 0.000007247 34 1 -0.000010759 -0.000009373 0.000008567 35 1 -0.000009488 -0.000000560 0.000001268 36 1 0.000004880 0.000002425 0.000007250 37 1 0.000006116 -0.000010025 0.000000536 38 1 -0.000002082 -0.000004675 -0.000001110 39 1 0.000000165 0.000000037 0.000002883 40 1 0.000000458 -0.000001256 0.000002290 41 1 0.000000905 0.000004267 -0.000004505 42 1 0.000004037 0.000001289 -0.000003204 43 1 0.000014262 -0.000005903 0.000002023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062921 RMS 0.000020577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000065451 RMS 0.000014028 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= -4.24D-07 DEPred=-4.97D-07 R= 8.54D-01 Trust test= 8.54D-01 RLast= 5.84D-03 DXMaxT set to 1.26D-01 ITU= 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00232 0.00409 0.00905 0.01137 0.01179 Eigenvalues --- 0.01317 0.01454 0.01553 0.01684 0.01717 Eigenvalues --- 0.01784 0.01829 0.01932 0.02016 0.02036 Eigenvalues --- 0.02058 0.02067 0.02109 0.02129 0.02136 Eigenvalues --- 0.02159 0.02171 0.02174 0.02188 0.02202 Eigenvalues --- 0.02206 0.02237 0.02277 0.02301 0.02332 Eigenvalues --- 0.02357 0.02459 0.02500 0.02511 0.03261 Eigenvalues --- 0.04416 0.05469 0.06364 0.07090 0.07443 Eigenvalues --- 0.07882 0.08346 0.09442 0.12298 0.12983 Eigenvalues --- 0.15764 0.15884 0.15990 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16007 0.16021 0.16057 Eigenvalues --- 0.16386 0.17495 0.19779 0.22033 0.22264 Eigenvalues --- 0.22917 0.23161 0.23532 0.23645 0.23678 Eigenvalues --- 0.23847 0.23997 0.24705 0.24895 0.24956 Eigenvalues --- 0.24998 0.25093 0.25347 0.25586 0.25848 Eigenvalues --- 0.27574 0.27874 0.29369 0.32829 0.34167 Eigenvalues --- 0.34292 0.34463 0.34950 0.35106 0.35294 Eigenvalues --- 0.35347 0.35367 0.35445 0.35512 0.35620 Eigenvalues --- 0.35799 0.35848 0.35990 0.36182 0.37905 Eigenvalues --- 0.39777 0.41036 0.41586 0.42340 0.42673 Eigenvalues --- 0.43612 0.44033 0.44529 0.45364 0.46116 Eigenvalues --- 0.46458 0.46604 0.46649 0.46950 0.48522 Eigenvalues --- 0.49033 0.49937 0.51408 0.52007 0.52406 Eigenvalues --- 0.53438 0.53876 0.54462 0.55890 0.56815 Eigenvalues --- 0.59731 0.65799 1.26241 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 RFO step: Lambda=-4.48875187D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.44264 -0.04326 -0.27228 -0.05138 -0.02108 RFO-DIIS coefs: -0.03344 -0.02120 Iteration 1 RMS(Cart)= 0.00179931 RMS(Int)= 0.00000107 Iteration 2 RMS(Cart)= 0.00000176 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35258 -0.00002 0.00024 -0.00027 -0.00003 3.35255 R2 3.19351 -0.00003 0.00016 -0.00027 -0.00011 3.19340 R3 2.54299 0.00003 -0.00019 0.00019 0.00000 2.54299 R4 2.58661 -0.00000 -0.00013 0.00018 0.00005 2.58666 R5 1.82708 0.00001 -0.00005 -0.00001 -0.00006 1.82703 R6 2.66327 -0.00007 0.00050 -0.00041 0.00009 2.66336 R7 2.56910 -0.00000 0.00005 -0.00002 0.00003 2.56913 R8 2.49435 0.00006 -0.00012 0.00017 0.00005 2.49440 R9 2.55543 0.00002 0.00004 -0.00000 0.00004 2.55547 R10 2.49578 0.00001 -0.00005 0.00004 -0.00001 2.49577 R11 2.54698 -0.00004 0.00009 -0.00013 -0.00004 2.54693 R12 2.72356 0.00003 -0.00011 0.00014 0.00003 2.72360 R13 2.53353 0.00001 -0.00012 0.00012 0.00000 2.53353 R14 2.53431 0.00000 0.00007 -0.00008 -0.00000 2.53430 R15 2.19709 -0.00000 0.00001 -0.00000 0.00001 2.19710 R16 2.04402 0.00001 -0.00002 0.00003 0.00001 2.04403 R17 2.04138 0.00001 -0.00002 0.00002 -0.00000 2.04138 R18 2.92749 0.00000 -0.00016 0.00011 -0.00005 2.92744 R19 2.05601 0.00000 -0.00001 -0.00001 -0.00002 2.05600 R20 2.06530 0.00001 -0.00003 0.00003 -0.00000 2.06530 R21 2.96230 -0.00002 -0.00027 -0.00000 -0.00027 2.96202 R22 2.79152 0.00001 0.00010 -0.00004 0.00006 2.79159 R23 2.64302 -0.00000 -0.00002 0.00001 -0.00001 2.64301 R24 2.63801 0.00000 0.00015 -0.00006 0.00009 2.63811 R25 2.62227 -0.00000 0.00003 -0.00003 -0.00001 2.62227 R26 2.04740 0.00001 0.00002 0.00001 0.00003 2.04743 R27 2.64133 -0.00003 0.00020 -0.00018 0.00001 2.64134 R28 2.60667 0.00002 -0.00017 0.00023 0.00006 2.60674 R29 2.05860 0.00000 -0.00002 0.00003 0.00001 2.05860 R30 2.58285 0.00003 -0.00019 0.00019 0.00000 2.58285 R31 2.61538 0.00003 -0.00003 0.00001 -0.00002 2.61536 R32 2.05040 0.00000 -0.00000 0.00001 0.00001 2.05041 R33 2.64765 0.00002 -0.00013 0.00018 0.00005 2.64770 R34 2.04369 0.00001 -0.00002 0.00002 0.00000 2.04370 R35 2.78107 -0.00002 0.00006 -0.00007 -0.00001 2.78106 R36 2.64897 -0.00001 0.00002 -0.00003 -0.00000 2.64896 R37 2.65005 -0.00003 0.00008 -0.00009 -0.00001 2.65004 R38 2.61920 0.00002 -0.00005 0.00008 0.00003 2.61922 R39 2.04981 0.00000 -0.00002 0.00000 -0.00002 2.04979 R40 2.64891 -0.00002 0.00005 -0.00006 -0.00001 2.64889 R41 2.04932 0.00000 -0.00001 -0.00000 -0.00001 2.04931 R42 2.64981 -0.00001 0.00003 -0.00003 0.00000 2.64981 R43 2.70227 0.00002 -0.00008 0.00008 -0.00000 2.70226 R44 2.61791 0.00003 -0.00007 0.00008 0.00001 2.61792 R45 2.04962 -0.00000 0.00000 -0.00001 -0.00001 2.04960 R46 2.04876 0.00001 -0.00002 0.00002 -0.00000 2.04876 A1 1.55398 0.00002 -0.00010 0.00011 0.00001 1.55399 A2 1.90314 -0.00001 -0.00007 0.00005 -0.00001 1.90313 A3 1.78727 0.00002 -0.00000 0.00006 0.00005 1.78732 A4 1.78506 0.00003 -0.00001 0.00011 0.00009 1.78515 A5 1.91529 -0.00001 -0.00004 -0.00001 -0.00005 1.91525 A6 2.11126 0.00002 -0.00013 0.00017 0.00004 2.11130 A7 2.25610 -0.00001 0.00016 -0.00016 -0.00000 2.25610 A8 1.95886 0.00001 -0.00000 0.00003 0.00003 1.95889 A9 2.01134 -0.00003 0.00003 -0.00013 -0.00010 2.01124 A10 2.15099 0.00001 -0.00001 0.00005 0.00003 2.15102 A11 2.12084 0.00002 -0.00001 0.00008 0.00007 2.12091 A12 1.92581 -0.00001 0.00003 -0.00003 -0.00000 1.92581 A13 2.21561 0.00001 0.00003 0.00003 0.00007 2.21568 A14 2.14177 -0.00000 -0.00006 -0.00001 -0.00007 2.14170 A15 1.96125 0.00001 -0.00006 0.00002 -0.00004 1.96122 A16 1.87764 -0.00001 0.00006 -0.00008 -0.00002 1.87762 A17 1.90852 -0.00001 0.00012 -0.00010 0.00002 1.90853 A18 1.92012 0.00000 0.00006 0.00000 0.00007 1.92019 A19 1.88294 0.00001 -0.00012 0.00015 0.00002 1.88297 A20 1.91325 -0.00000 -0.00006 0.00000 -0.00005 1.91320 A21 1.83661 -0.00001 -0.00006 -0.00000 -0.00006 1.83655 A22 1.95116 -0.00003 0.00015 -0.00022 -0.00007 1.95109 A23 1.95689 0.00003 -0.00032 0.00023 -0.00010 1.95680 A24 1.93182 0.00002 0.00026 0.00001 0.00026 1.93208 A25 1.94082 -0.00000 0.00022 -0.00008 0.00014 1.94096 A26 1.84867 -0.00000 -0.00023 0.00007 -0.00017 1.84850 A27 2.09258 -0.00004 0.00034 -0.00025 0.00009 2.09267 A28 2.12461 0.00004 -0.00030 0.00034 0.00004 2.12465 A29 2.06456 -0.00000 -0.00005 -0.00007 -0.00012 2.06444 A30 2.07880 0.00000 0.00012 -0.00009 0.00003 2.07883 A31 2.13440 -0.00000 0.00007 0.00002 0.00008 2.13448 A32 2.06820 -0.00000 -0.00020 0.00009 -0.00011 2.06809 A33 2.06602 -0.00000 -0.00001 -0.00002 -0.00003 2.06599 A34 2.09013 -0.00000 0.00009 -0.00004 0.00005 2.09018 A35 2.12551 0.00000 -0.00009 0.00007 -0.00002 2.12549 A36 2.06205 0.00002 -0.00019 0.00030 0.00011 2.06216 A37 2.07073 -0.00001 0.00006 -0.00018 -0.00012 2.07061 A38 2.14858 -0.00001 0.00012 -0.00013 -0.00001 2.14858 A39 2.10482 -0.00003 0.00036 -0.00059 -0.00022 2.10460 A40 2.05831 0.00001 -0.00001 -0.00010 -0.00011 2.05820 A41 2.09801 -0.00001 0.00021 -0.00029 -0.00008 2.09793 A42 2.12608 0.00001 -0.00019 0.00039 0.00020 2.12628 A43 2.23133 0.00005 -0.00002 0.00009 0.00007 2.23140 A44 2.04226 -0.00002 -0.00001 -0.00004 -0.00005 2.04221 A45 2.00956 -0.00003 0.00003 -0.00005 -0.00002 2.00954 A46 1.96580 -0.00001 0.00003 -0.00004 -0.00001 1.96578 A47 2.19040 0.00003 -0.00004 0.00007 0.00003 2.19042 A48 2.12576 -0.00002 0.00001 -0.00002 -0.00001 2.12574 A49 1.94783 -0.00000 0.00005 0.00000 0.00005 1.94787 A50 2.09970 -0.00001 0.00001 -0.00006 -0.00005 2.09965 A51 2.23562 0.00001 -0.00006 0.00006 0.00001 2.23562 A52 1.99825 -0.00001 0.00003 -0.00009 -0.00007 1.99818 A53 2.09613 -0.00000 -0.00004 0.00005 0.00001 2.09614 A54 2.18875 0.00002 0.00001 0.00004 0.00006 2.18880 A55 2.12326 0.00001 0.00001 0.00000 0.00001 2.12327 A56 2.08096 -0.00000 0.00001 -0.00003 -0.00001 2.08095 A57 2.07897 -0.00000 -0.00003 0.00002 -0.00000 2.07896 A58 2.10598 -0.00000 0.00002 -0.00002 -0.00000 2.10597 A59 2.10755 0.00000 0.00002 0.00002 0.00004 2.10759 A60 2.06964 -0.00000 -0.00004 0.00000 -0.00004 2.06960 A61 2.08997 0.00000 -0.00000 -0.00000 -0.00000 2.08997 A62 2.09988 0.00000 -0.00001 0.00000 -0.00001 2.09987 A63 2.09333 -0.00000 0.00001 0.00000 0.00001 2.09334 A64 2.09537 -0.00001 -0.00001 0.00002 0.00001 2.09538 A65 2.09277 0.00000 -0.00002 0.00001 -0.00001 2.09276 A66 2.09505 0.00000 0.00002 -0.00003 -0.00000 2.09505 A67 2.08959 0.00000 0.00000 -0.00002 -0.00001 2.08958 A68 2.09300 -0.00000 0.00000 0.00001 0.00001 2.09301 A69 2.10059 0.00000 -0.00001 0.00001 0.00000 2.10059 A70 2.10649 0.00000 0.00001 0.00000 0.00001 2.10650 A71 2.07775 -0.00000 -0.00003 0.00004 0.00001 2.07776 A72 2.09895 -0.00000 0.00002 -0.00004 -0.00002 2.09893 A73 3.14107 -0.00000 -0.00003 -0.00002 -0.00004 3.14103 A74 3.14222 -0.00006 0.00034 -0.00185 -0.00151 3.14072 D1 -0.00584 -0.00001 -0.00007 0.00002 -0.00005 -0.00589 D2 3.08284 -0.00000 -0.00006 0.00011 0.00005 3.08289 D3 -0.00040 0.00001 0.00005 0.00007 0.00012 -0.00027 D4 3.13198 0.00000 0.00006 0.00013 0.00018 3.13217 D5 -2.88999 0.00002 0.00235 -0.00010 0.00225 -2.88774 D6 -0.79199 0.00002 0.00271 -0.00021 0.00250 -0.78949 D7 1.28109 0.00001 0.00230 -0.00013 0.00217 1.28326 D8 0.00243 0.00001 -0.00001 -0.00016 -0.00017 0.00226 D9 3.13692 -0.00000 0.00002 0.00001 0.00003 3.13695 D10 -0.00467 -0.00001 0.00001 0.00001 0.00002 -0.00465 D11 3.13763 -0.00000 0.00006 0.00006 0.00011 3.13774 D12 -0.00368 0.00000 0.00000 -0.00021 -0.00021 -0.00389 D13 -3.11321 0.00000 0.00015 -0.00019 -0.00004 -3.11325 D14 0.00075 -0.00001 0.00001 0.00023 0.00024 0.00099 D15 -3.13388 0.00000 -0.00002 0.00007 0.00005 -3.13383 D16 0.00555 0.00000 -0.00001 0.00013 0.00013 0.00567 D17 -3.13672 -0.00000 -0.00005 0.00009 0.00004 -3.13668 D18 3.11163 0.00000 -0.00018 0.00011 -0.00007 3.11157 D19 -0.03063 -0.00000 -0.00023 0.00007 -0.00016 -0.03079 D20 1.78490 -0.00000 -0.00013 -0.00012 -0.00025 1.78465 D21 -0.33119 -0.00000 -0.00022 -0.00008 -0.00030 -0.33149 D22 -2.40791 0.00000 -0.00025 0.00002 -0.00023 -2.40814 D23 -1.31772 -0.00000 0.00005 -0.00009 -0.00004 -1.31776 D24 2.84938 -0.00000 -0.00003 -0.00005 -0.00008 2.84929 D25 0.77266 0.00001 -0.00006 0.00004 -0.00002 0.77264 D26 0.01069 0.00000 0.00007 -0.00011 -0.00004 0.01065 D27 -3.08022 -0.00000 0.00006 -0.00019 -0.00014 -3.08036 D28 -0.01122 0.00000 -0.00003 0.00017 0.00013 -0.01108 D29 3.14144 0.00000 -0.00009 0.00007 -0.00002 3.14142 D30 1.13799 -0.00002 0.00039 -0.00004 0.00035 1.13834 D31 -0.97274 0.00001 0.00010 0.00023 0.00032 -0.97241 D32 -3.02260 0.00001 0.00008 0.00019 0.00027 -3.02233 D33 -3.05362 -0.00002 0.00047 -0.00012 0.00034 -3.05327 D34 1.11884 0.00001 0.00018 0.00014 0.00032 1.11916 D35 -0.93102 0.00001 0.00017 0.00011 0.00027 -0.93075 D36 -0.96720 -0.00002 0.00036 -0.00003 0.00033 -0.96686 D37 -3.07792 0.00001 0.00007 0.00024 0.00031 -3.07761 D38 1.15540 0.00001 0.00006 0.00020 0.00026 1.15566 D39 -0.04840 0.00001 -0.00050 0.00067 0.00017 -0.04823 D40 -3.13154 0.00001 -0.00034 0.00023 -0.00010 -3.13165 D41 1.99294 0.00000 -0.00031 0.00053 0.00022 1.99316 D42 -1.09020 -0.00000 -0.00015 0.00009 -0.00005 -1.09026 D43 -2.18464 0.00000 -0.00003 0.00047 0.00044 -2.18421 D44 1.01540 -0.00000 0.00013 0.00004 0.00017 1.01557 D45 0.10904 0.00001 -0.00055 -0.00025 -0.00079 0.10825 D46 -3.02392 0.00001 -0.00041 -0.00027 -0.00068 -3.02460 D47 -1.94181 -0.00000 -0.00041 -0.00034 -0.00075 -1.94256 D48 1.20841 -0.00000 -0.00028 -0.00036 -0.00063 1.20778 D49 2.24163 -0.00002 -0.00071 -0.00034 -0.00104 2.24058 D50 -0.89134 -0.00001 -0.00057 -0.00036 -0.00093 -0.89227 D51 -3.10816 -0.00000 -0.00010 -0.00013 -0.00024 -3.10840 D52 -0.03174 0.00000 -0.00045 0.00030 -0.00015 -0.03190 D53 -0.02302 0.00000 -0.00027 0.00030 0.00003 -0.02299 D54 3.05339 0.00001 -0.00062 0.00073 0.00012 3.05351 D55 0.05906 0.00000 0.00033 -0.00002 0.00031 0.05936 D56 -3.12507 0.00000 0.00027 0.00023 0.00050 -3.12458 D57 -3.02499 0.00000 0.00047 -0.00044 0.00003 -3.02496 D58 0.07407 0.00000 0.00042 -0.00019 0.00022 0.07429 D59 -3.14152 -0.00001 0.00008 -0.00028 -0.00020 3.14146 D60 -0.05932 -0.00000 -0.00010 -0.00010 -0.00020 -0.05952 D61 0.06276 -0.00001 0.00041 -0.00070 -0.00029 0.06247 D62 -3.13822 -0.00001 0.00022 -0.00051 -0.00029 -3.13851 D63 -3.11051 0.00000 0.00013 0.00001 0.00014 -3.11037 D64 0.09393 0.00001 0.00029 0.00006 0.00034 0.09428 D65 0.09128 0.00000 0.00033 -0.00018 0.00015 0.09142 D66 -2.98747 0.00000 0.00048 -0.00013 0.00035 -2.98712 D67 -0.04006 0.00000 -0.00018 0.00028 0.00010 -0.03996 D68 3.03568 0.00000 -0.00035 0.00023 -0.00011 3.03557 D69 3.05590 -0.00000 -0.00025 0.00016 -0.00010 3.05581 D70 -0.04220 -0.00001 -0.00019 -0.00010 -0.00029 -0.04249 D71 0.07801 0.00000 0.00005 -0.00003 0.00002 0.07803 D72 -3.12105 0.00000 0.00007 0.00006 0.00014 -3.12092 D73 -3.07207 -0.00000 -0.00008 -0.00001 -0.00009 -3.07216 D74 0.01205 0.00000 -0.00006 0.00009 0.00002 0.01207 D75 0.00666 -0.00001 -0.00002 -0.00015 -0.00018 0.00648 D76 3.13650 -0.00000 0.00004 -0.00005 -0.00001 3.13649 D77 -3.12483 -0.00000 -0.00003 -0.00021 -0.00024 -3.12507 D78 0.00502 -0.00000 0.00003 -0.00011 -0.00008 0.00494 D79 -3.06092 -0.00001 -0.00142 -0.00037 -0.00179 -3.06271 D80 0.08017 -0.00001 -0.00137 -0.00039 -0.00176 0.07841 D81 0.09303 -0.00001 -0.00148 -0.00048 -0.00196 0.09106 D82 -3.04906 -0.00001 -0.00144 -0.00050 -0.00194 -3.05100 D83 -3.13877 -0.00000 0.00001 -0.00003 -0.00002 -3.13878 D84 0.00981 -0.00000 -0.00009 -0.00008 -0.00017 0.00965 D85 0.00332 -0.00000 -0.00003 -0.00002 -0.00004 0.00328 D86 -3.13128 -0.00000 -0.00013 -0.00007 -0.00020 -3.13148 D87 3.13909 0.00000 -0.00001 0.00002 0.00001 3.13910 D88 -0.00134 0.00000 -0.00002 0.00004 0.00002 -0.00132 D89 -0.00298 0.00000 0.00003 0.00001 0.00004 -0.00295 D90 3.13977 0.00000 0.00002 0.00003 0.00005 3.13982 D91 -0.00125 -0.00000 0.00002 -0.00002 0.00000 -0.00125 D92 -3.14047 0.00000 -0.00003 0.00001 -0.00003 -3.14050 D93 3.13350 0.00000 0.00012 0.00003 0.00015 3.13365 D94 -0.00572 0.00000 0.00007 0.00005 0.00012 -0.00560 D95 -0.00120 0.00000 -0.00001 0.00006 0.00005 -0.00115 D96 3.14139 0.00000 -0.00005 0.00010 0.00006 3.14145 D97 3.13803 0.00000 0.00004 0.00004 0.00007 3.13811 D98 -0.00256 0.00000 0.00000 0.00008 0.00008 -0.00248 D99 0.00153 -0.00000 0.00002 -0.00007 -0.00005 0.00148 D100 -3.14092 -0.00000 0.00002 -0.00002 -0.00001 -3.14092 D101 -3.14106 -0.00000 0.00005 -0.00011 -0.00006 -3.14112 D102 -0.00032 -0.00000 0.00005 -0.00007 -0.00001 -0.00034 D103 0.00058 0.00000 -0.00002 0.00004 0.00001 0.00059 D104 3.14100 0.00000 -0.00002 0.00002 -0.00000 3.14100 D105 -3.14015 -0.00000 -0.00003 -0.00001 -0.00004 -3.14019 D106 0.00026 -0.00000 -0.00002 -0.00003 -0.00005 0.00021 Item Value Threshold Converged? Maximum Force 0.000065 0.000002 NO RMS Force 0.000014 0.000001 NO Maximum Displacement 0.009755 0.000006 NO RMS Displacement 0.001799 0.000004 NO Predicted change in Energy=-2.127484D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.182175 5.348418 7.721517 2 9 0 -0.340495 7.429480 1.447613 3 9 0 2.952103 10.167006 4.810977 4 8 0 2.714041 5.928025 5.037451 5 1 0 1.765697 5.745278 4.992853 6 7 0 5.178458 6.076218 1.631301 7 7 0 4.921696 8.140800 2.523014 8 7 0 4.749612 7.188940 3.468032 9 7 0 1.878073 7.720354 8.749508 10 7 0 -0.093178 9.157988 15.952629 11 6 0 5.176397 7.422804 1.444185 12 6 0 4.902112 5.968217 2.917501 13 6 0 4.411421 7.542417 4.823733 14 6 0 2.909968 7.320397 5.133847 15 6 0 2.012168 8.106044 4.117203 16 6 0 1.196712 7.406489 3.221774 17 6 0 0.438729 8.117457 2.302240 18 6 0 0.414025 9.514939 2.292186 19 6 0 1.253583 10.186972 3.156089 20 6 0 2.049772 9.498719 4.028153 21 6 0 2.557863 7.840331 6.470985 22 6 0 2.198089 7.117946 7.595328 23 6 0 1.748774 5.496787 9.348116 24 6 0 1.634109 6.839660 9.731037 25 6 0 1.266422 7.314864 11.074470 26 6 0 1.095623 6.428667 12.147059 27 6 0 0.745880 6.898410 13.403288 28 6 0 0.562175 8.273279 13.605390 29 6 0 0.733316 9.168781 12.540022 30 6 0 1.082561 8.688543 11.288391 31 6 0 0.201148 8.761626 14.899997 32 1 0 5.373816 7.888953 0.488307 33 1 0 4.804018 5.054997 3.486140 34 1 0 1.178844 6.324009 3.179527 35 1 0 -0.305939 10.019771 1.649135 36 1 0 2.571489 8.917569 6.600096 37 1 0 1.587925 4.614564 9.952605 38 1 0 1.240301 5.361959 12.013697 39 1 0 0.616202 6.207851 14.229323 40 1 0 0.591227 10.232216 12.699015 41 1 0 1.216572 9.373094 10.458437 42 1 0 4.669877 8.589850 4.964456 43 1 0 4.991639 6.925311 5.514369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.075065 0.000000 3 F 5.681797 5.444949 0.000000 4 O 2.796969 4.946866 4.251697 0.000000 5 H 2.788648 4.454358 4.581738 0.966820 0.000000 6 N 6.826282 5.685410 5.639285 4.206800 4.801717 7 N 6.505906 5.417851 3.635875 4.011547 4.668936 8 N 5.298244 5.481709 3.728728 2.862959 3.648697 9 N 2.602945 7.637036 4.759377 4.206026 4.245705 10 N 9.351004 14.609736 11.594320 11.724089 11.628358 11 C 7.257639 5.516896 4.879899 4.605336 5.200001 12 C 5.555247 5.637445 5.001762 3.046877 3.767477 13 C 4.263839 5.830235 3.003038 2.352241 3.202838 14 C 3.333829 4.915865 2.865171 1.409390 1.951983 15 C 4.541418 3.622081 2.369043 2.466424 2.529966 16 C 5.045243 2.347590 3.636952 2.790130 2.494010 17 C 6.330540 1.345692 4.100179 4.177563 3.824588 18 C 7.068513 2.373130 3.634741 5.068778 4.830214 19 C 6.716920 3.614379 2.371502 4.879661 4.833695 20 C 5.557289 4.080970 1.368803 3.769588 3.885829 21 C 2.813290 5.814081 2.885215 2.395064 2.683590 22 C 1.774093 6.658517 4.197370 2.867900 2.973896 23 C 1.689875 8.397517 6.621524 4.438417 4.362380 24 C 2.561708 8.535927 6.084022 4.901742 4.864707 25 C 3.993470 9.760721 7.085730 6.361173 6.300710 26 C 4.683263 10.841688 8.440367 7.308655 7.217942 27 C 6.062008 12.016672 9.454044 8.648845 8.550155 28 C 6.767509 12.220407 9.308042 9.140040 9.056217 29 C 6.317622 11.279174 8.102938 8.409182 8.351404 30 C 5.008810 10.022537 6.902024 7.025414 6.983072 31 C 8.191766 13.529029 10.551359 10.564741 10.473666 32 H 8.304229 5.812463 5.453412 5.622665 6.156688 33 H 4.989847 6.021608 5.596197 2.745314 3.460934 34 H 4.752696 2.555383 4.535935 2.442440 1.991852 35 H 8.055189 2.598349 4.542440 6.110921 5.808909 36 H 3.761380 6.102633 2.215154 3.376323 3.646363 37 H 2.422691 9.163920 7.689404 5.210763 5.090114 38 H 4.394329 10.881897 8.825980 7.152646 7.050903 39 H 6.748514 12.875549 10.480295 9.432378 9.319211 40 H 7.152488 11.632604 8.234023 9.040573 8.994272 41 H 4.961969 9.348639 5.961222 6.595302 6.582948 42 H 4.929191 6.230447 2.337033 3.303928 4.065300 43 H 3.905276 6.724904 3.893977 2.531696 3.474358 6 7 8 9 10 6 N 0.000000 7 N 2.263531 0.000000 8 N 2.189895 1.352298 0.000000 9 N 8.016519 6.943317 6.035074 0.000000 10 N 15.568811 14.371437 13.534952 7.605102 0.000000 11 C 1.359525 1.320705 2.081536 8.020923 15.533005 12 C 1.319978 2.208194 1.347779 6.799051 14.319292 13 C 3.595790 2.431410 1.441265 4.675598 12.114199 14 C 4.354521 3.396551 2.485258 3.781240 11.377244 15 C 4.508358 3.317831 2.959071 4.650267 12.067161 16 C 4.489267 3.860438 3.568062 5.578406 12.915349 17 C 5.204021 4.488461 4.561241 6.617905 13.700320 18 C 5.912816 4.718118 5.058675 6.860101 13.674516 19 C 5.884548 4.247665 4.616028 6.144959 12.908292 20 C 5.219874 3.515301 3.596936 5.048094 12.120291 21 C 5.779460 4.611341 3.774361 2.380793 9.933066 22 C 6.748141 5.847447 4.852821 1.340685 8.902593 23 C 8.464497 7.977485 6.814969 2.306360 7.772823 24 C 8.874174 8.028499 7.003826 1.341096 6.860494 25 C 10.296198 9.336520 8.366981 2.438029 5.389069 26 C 11.286050 10.497261 9.447495 3.718069 4.831647 27 C 12.605689 11.720125 10.715576 4.859539 3.508398 28 C 13.019829 11.909746 11.021635 5.061315 2.592630 29 C 12.178810 10.905949 10.116887 4.216207 3.511282 30 C 10.810180 9.584927 8.766646 2.831282 4.832997 31 C 14.423707 13.261173 12.403697 6.459477 1.162654 32 H 2.151885 2.099493 3.123846 8.971961 16.451254 33 H 2.150238 3.234755 2.134713 6.585463 14.008227 34 H 4.295965 4.211969 3.685339 5.784755 13.145403 35 H 6.755037 5.623376 6.072938 7.776409 14.331012 36 H 6.289553 4.769638 4.188341 2.556192 9.727699 37 H 9.180003 8.873962 7.659854 3.343285 7.711621 38 H 11.127146 10.552142 9.417086 4.077218 5.630558 39 H 13.399316 12.621856 11.569486 5.823089 3.489458 40 H 12.681060 11.255132 10.571884 4.854280 3.494049 41 H 10.221754 8.844062 8.131338 2.467706 5.652244 42 H 4.205582 2.495135 2.051387 4.782971 11.989555 43 H 3.979205 3.229631 2.077396 4.559880 11.823599 11 12 13 14 15 11 C 0.000000 12 C 2.088472 0.000000 13 C 3.467108 2.520438 0.000000 14 C 4.331373 3.272494 1.549137 0.000000 15 C 4.198117 3.789639 2.563840 1.567435 0.000000 16 C 4.358667 3.986376 3.594316 2.568791 1.398621 17 C 4.864596 4.991950 4.740346 3.841917 2.402068 18 C 5.270325 5.754406 5.126280 4.372732 2.805305 19 C 5.095067 5.582704 4.443720 3.856474 2.414426 20 C 4.556545 4.672670 3.168194 2.589901 1.396026 21 C 5.683289 4.650545 2.497573 1.477244 2.430777 22 C 6.841038 5.524100 3.572219 2.570339 3.620532 23 C 8.827812 7.177646 5.634211 4.736453 5.851500 24 C 9.031045 7.606808 5.682337 4.795110 5.767303 25 C 10.394322 9.031491 7.001036 6.163787 7.041709 26 C 11.497501 9.994304 8.115791 7.298779 8.254225 27 C 12.764192 11.317740 9.351988 8.558329 9.449509 28 C 13.034924 11.763475 9.616047 8.842350 9.599799 29 C 12.079197 10.964277 8.701415 7.937617 8.585380 30 C 10.736386 9.594840 7.361163 6.564271 7.254613 31 C 14.408484 13.171272 10.988356 10.236823 10.953457 32 H 1.081653 3.132526 4.454460 5.289126 4.951434 33 H 3.148770 1.080251 2.851412 3.381479 4.183486 34 H 4.494351 3.749396 3.825897 2.794449 2.179292 35 H 6.069782 6.719199 6.202326 5.456364 3.889387 36 H 5.966849 5.262318 2.903766 2.194405 2.671361 37 H 9.651764 7.893599 6.545974 5.682408 6.813393 38 H 11.465361 9.824316 8.155120 7.345448 8.395260 39 H 13.628325 12.098916 10.229852 9.445994 10.383007 40 H 12.473483 11.508407 9.156908 8.431312 8.954729 41 H 10.036961 9.057710 6.731146 5.952513 6.515339 42 H 3.743109 3.334205 1.087988 2.176576 2.831135 43 H 4.104635 2.769074 1.092909 2.152729 3.496205 16 17 18 19 20 16 C 0.000000 17 C 1.387644 0.000000 18 C 2.433577 1.397737 0.000000 19 C 2.781840 2.382423 1.379425 0.000000 20 C 2.399039 2.735347 2.385270 1.366786 0.000000 21 C 3.549412 4.684652 4.986253 4.265724 2.995970 22 C 4.495997 5.666670 6.087017 5.478855 4.291248 23 C 6.440792 7.630760 8.228806 7.783588 6.663938 24 C 6.548520 7.632085 7.998889 7.387776 6.306049 25 C 7.853540 8.847669 9.093702 8.423178 7.418452 26 C 8.979258 10.010194 10.349308 9.746145 8.732253 27 C 10.204147 11.172004 11.419848 10.773926 9.816052 28 C 10.439035 11.304898 11.382102 10.645570 9.769243 29 C 9.494744 10.295836 10.258650 9.453337 8.619386 30 C 8.168660 9.027269 9.058785 8.270966 7.369053 31 C 11.798663 12.616453 12.632090 11.876810 11.052498 32 H 5.015258 5.262856 5.522440 5.419804 5.115773 33 H 4.314170 5.462236 6.370922 6.249135 5.256074 34 H 1.083451 2.129286 3.399170 3.863757 3.399628 35 H 3.400059 2.144733 1.089366 2.175081 3.388303 36 H 3.947966 4.864197 4.854852 3.899929 2.687902 37 H 7.297396 8.492290 9.169173 8.795234 7.692035 38 H 9.026623 10.126583 10.603667 10.086533 9.029781 39 H 11.087825 12.080290 12.388420 11.783725 10.814287 40 H 9.908050 10.610768 10.433023 9.565992 8.823220 41 H 7.499149 8.288862 8.206818 7.347657 6.485257 42 H 4.062039 5.021271 5.109706 4.182350 2.927056 43 H 4.459708 5.698068 6.167916 5.492994 4.181609 21 22 23 24 25 21 C 0.000000 22 C 1.383988 0.000000 23 C 3.797987 2.429467 0.000000 24 C 3.533072 2.226380 1.401101 0.000000 25 C 4.809990 3.607106 2.553108 1.471674 0.000000 26 C 6.028993 4.733793 3.021438 2.509192 1.401772 27 C 7.226847 5.990785 4.406218 3.778601 2.422352 28 C 7.420913 6.334971 5.219320 4.267894 2.796441 29 C 6.475102 5.549909 4.970206 3.758541 2.422613 30 C 5.109147 4.165321 3.794182 2.479502 1.402342 31 C 8.800632 7.749042 6.624024 5.697849 4.226416 32 H 6.612443 7.822368 9.867098 10.025691 11.369570 33 H 4.659678 5.285078 6.625139 7.227177 8.672043 34 H 3.877451 4.600923 6.249849 6.587522 7.957360 35 H 6.016773 7.074458 9.162617 8.899103 9.931052 36 H 1.085032 2.090109 4.464328 3.872877 4.928679 37 H 4.844381 3.492274 1.081479 2.236577 2.941694 38 H 6.212886 4.850035 2.716992 2.747585 2.167179 39 H 8.162527 6.880446 5.061078 4.655094 3.406077 40 H 6.955367 6.190986 5.915465 4.626655 3.406755 41 H 4.477521 3.774449 4.067161 2.668658 2.149021 42 H 2.700373 3.898426 6.108712 5.916024 7.109245 43 H 2.770495 3.488756 5.220582 5.390791 6.704007 26 27 28 29 30 26 C 0.000000 27 C 1.386033 0.000000 28 C 2.411201 1.401735 0.000000 29 C 2.791758 2.428986 1.402220 0.000000 30 C 2.417545 2.791186 2.410753 1.385344 0.000000 31 C 3.717721 2.451214 1.429976 2.453256 3.718323 32 H 12.504474 13.754843 13.977034 12.977520 11.648864 33 H 9.521065 10.872740 11.434588 10.745539 9.376941 34 H 8.968529 10.249033 10.624432 9.793369 8.447128 35 H 11.183328 12.206938 12.114285 10.973407 9.829312 36 H 6.256325 7.327569 7.316187 6.222917 4.924375 37 H 2.889456 4.222819 5.270787 5.307162 4.317062 38 H 1.084704 2.129810 3.386610 3.876331 3.408389 39 H 2.148122 1.084446 2.158288 3.410947 3.875617 40 H 3.876346 3.410892 2.158655 1.084603 2.148068 41 H 3.396427 3.875275 3.397225 2.146689 1.084155 42 H 8.308778 9.458996 9.572835 8.556919 7.271227 43 H 7.708318 8.958919 9.322113 8.516235 7.192302 31 32 33 34 35 31 C 0.000000 32 H 15.336717 0.000000 33 H 12.853080 4.164490 0.000000 34 H 12.011132 5.223936 3.853088 0.000000 35 H 13.320114 6.176368 7.357664 4.266772 0.000000 36 H 8.633145 6.801842 5.440622 4.512904 5.831506 37 H 6.602875 10.706425 7.235497 6.997438 10.087151 38 H 4.579116 12.502251 9.247353 8.886612 11.467791 39 H 2.672796 14.638188 11.588049 11.064721 13.177337 40 H 2.675653 13.321616 11.376655 10.307280 11.088277 41 H 4.597003 10.903617 8.951461 7.891824 8.963261 42 H 10.895597 4.585052 3.833875 4.528501 6.147745 43 H 10.696302 5.131858 2.765319 4.511148 7.251210 36 37 38 39 40 36 H 0.000000 37 H 5.542794 0.000000 38 H 6.612223 2.219807 0.000000 39 H 8.328915 4.666168 2.452352 0.000000 40 H 6.545727 6.331997 4.960883 4.305576 0.000000 41 H 4.114620 4.799726 4.302162 4.959716 2.479786 42 H 2.680663 7.083993 8.477799 10.389609 8.896975 43 H 3.317382 6.051674 7.665368 9.778017 9.050878 41 42 43 41 H 0.000000 42 H 6.536254 0.000000 43 H 6.684802 1.782309 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): 0.3151595 0.0583322 0.0551884 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 2801.3374762871 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-83015.chk" B after Tr= 0.002009 -0.001275 0.000808 Rot= 1.000000 0.000024 -0.000005 -0.000078 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 3.55D-15 for 17. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2324 1649. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 17. Iteration 1 A^-1*A deviation from orthogonality is 3.71D-15 for 1715 222. Error on total polarization charges = 0.00821 SCF Done: E(RAPF) = -1753.54017616 A.U. after 8 cycles NFock= 8 Conv=0.66D-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 -0.000009238 0.000031730 0.000010795 2 9 -0.000014411 -0.000007230 -0.000017700 3 9 -0.000003837 -0.000006532 -0.000012336 4 8 0.000047945 0.000074103 -0.000011121 5 1 -0.000034729 -0.000003146 0.000001625 6 7 0.000034307 0.000008828 -0.000019831 7 7 0.000032097 0.000012285 0.000020752 8 7 0.000003317 0.000003998 -0.000045266 9 7 -0.000012052 0.000001011 0.000013093 10 7 0.000028611 -0.000001818 -0.000005898 11 6 -0.000051992 -0.000025203 0.000005719 12 6 -0.000011680 0.000015990 0.000032435 13 6 -0.000027504 0.000008326 0.000004197 14 6 -0.000014965 -0.000106569 0.000044752 15 6 0.000000156 0.000062824 0.000000167 16 6 -0.000006309 -0.000015094 -0.000006341 17 6 0.000014396 0.000044890 0.000022201 18 6 0.000002102 -0.000054274 -0.000002872 19 6 -0.000023161 0.000033419 -0.000020703 20 6 0.000027594 -0.000040539 0.000033074 21 6 0.000014868 0.000005961 -0.000038493 22 6 0.000003075 -0.000039275 0.000001135 23 6 0.000015407 -0.000010441 -0.000010589 24 6 -0.000013649 0.000018469 0.000017319 25 6 0.000005793 0.000011081 -0.000008034 26 6 -0.000004457 0.000011402 -0.000013035 27 6 0.000003196 0.000023243 -0.000001805 28 6 0.000026711 -0.000009771 -0.000014054 29 6 -0.000000156 -0.000011065 0.000020435 30 6 0.000012051 -0.000028172 -0.000014086 31 6 -0.000052688 0.000007338 0.000022566 32 1 0.000001009 0.000001091 -0.000005341 33 1 -0.000002710 -0.000010041 -0.000001551 34 1 -0.000006854 -0.000002116 -0.000006412 35 1 -0.000005545 0.000003998 -0.000000662 36 1 0.000002593 0.000003499 0.000005846 37 1 0.000004870 -0.000009008 0.000001457 38 1 -0.000001477 -0.000008787 -0.000003157 39 1 0.000001231 -0.000001608 0.000006802 40 1 0.000000926 0.000002912 0.000003814 41 1 0.000000826 0.000003327 -0.000005150 42 1 0.000002520 0.000010608 -0.000003746 43 1 0.000011811 -0.000009647 -0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000106569 RMS 0.000022462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000071314 RMS 0.000010582 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= -1.73D-07 DEPred=-2.13D-07 R= 8.11D-01 Trust test= 8.11D-01 RLast= 6.31D-03 DXMaxT set to 1.26D-01 ITU= 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00214 0.00255 0.00899 0.01136 0.01180 Eigenvalues --- 0.01366 0.01463 0.01556 0.01702 0.01719 Eigenvalues --- 0.01784 0.01829 0.01976 0.02026 0.02040 Eigenvalues --- 0.02063 0.02068 0.02114 0.02127 0.02136 Eigenvalues --- 0.02170 0.02172 0.02188 0.02202 0.02206 Eigenvalues --- 0.02233 0.02278 0.02294 0.02321 0.02342 Eigenvalues --- 0.02454 0.02500 0.02509 0.03180 0.03974 Eigenvalues --- 0.04416 0.05494 0.06576 0.07174 0.07571 Eigenvalues --- 0.07951 0.08359 0.09437 0.12346 0.13074 Eigenvalues --- 0.15784 0.15868 0.15990 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16007 0.16062 0.16113 Eigenvalues --- 0.16340 0.17519 0.20178 0.22030 0.22249 Eigenvalues --- 0.22937 0.23241 0.23526 0.23645 0.23734 Eigenvalues --- 0.23832 0.24044 0.24705 0.24910 0.24982 Eigenvalues --- 0.25015 0.25123 0.25408 0.25718 0.25851 Eigenvalues --- 0.27360 0.27877 0.29979 0.33053 0.34209 Eigenvalues --- 0.34373 0.34421 0.34956 0.35120 0.35308 Eigenvalues --- 0.35355 0.35378 0.35448 0.35522 0.35618 Eigenvalues --- 0.35807 0.35865 0.35998 0.36221 0.38062 Eigenvalues --- 0.39822 0.41044 0.41598 0.42345 0.42573 Eigenvalues --- 0.43622 0.44340 0.44880 0.45375 0.46299 Eigenvalues --- 0.46462 0.46646 0.46698 0.47183 0.48395 Eigenvalues --- 0.49095 0.49803 0.51499 0.52088 0.52569 Eigenvalues --- 0.53633 0.54081 0.55096 0.56504 0.56916 Eigenvalues --- 0.59866 0.65744 1.26355 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.43772327D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.02921 0.44381 -0.22069 -0.28357 0.01477 RFO-DIIS coefs: 0.00953 0.00875 -0.00181 Iteration 1 RMS(Cart)= 0.00130551 RMS(Int)= 0.00000054 Iteration 2 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35255 -0.00003 0.00004 -0.00012 -0.00008 3.35247 R2 3.19340 -0.00001 -0.00003 -0.00006 -0.00008 3.19332 R3 2.54299 0.00002 -0.00004 0.00008 0.00003 2.54302 R4 2.58666 -0.00001 -0.00004 0.00006 0.00002 2.58669 R5 1.82703 0.00003 -0.00010 0.00009 -0.00000 1.82702 R6 2.66336 -0.00007 0.00023 -0.00028 -0.00005 2.66331 R7 2.56913 -0.00001 0.00004 -0.00004 0.00000 2.56913 R8 2.49440 0.00001 -0.00002 0.00006 0.00004 2.49444 R9 2.55547 -0.00001 0.00001 -0.00001 0.00000 2.55547 R10 2.49577 0.00001 -0.00002 0.00002 0.00000 2.49577 R11 2.54693 -0.00001 0.00001 -0.00004 -0.00004 2.54690 R12 2.72360 0.00001 -0.00001 0.00004 0.00003 2.72363 R13 2.53353 0.00001 -0.00004 0.00006 0.00002 2.53355 R14 2.53430 -0.00001 0.00004 -0.00005 -0.00001 2.53429 R15 2.19710 -0.00001 0.00001 -0.00001 -0.00000 2.19710 R16 2.04403 0.00000 -0.00002 0.00003 0.00001 2.04404 R17 2.04138 0.00001 -0.00002 0.00003 0.00001 2.04139 R18 2.92744 0.00000 -0.00008 0.00006 -0.00002 2.92743 R19 2.05600 0.00001 -0.00001 0.00001 0.00000 2.05600 R20 2.06530 0.00001 -0.00004 0.00005 0.00001 2.06531 R21 2.96202 0.00002 -0.00014 0.00007 -0.00007 2.96195 R22 2.79159 -0.00001 -0.00001 0.00001 0.00000 2.79159 R23 2.64301 0.00002 -0.00002 0.00004 0.00002 2.64303 R24 2.63811 -0.00003 0.00008 -0.00005 0.00002 2.63813 R25 2.62227 -0.00000 0.00000 -0.00001 -0.00001 2.62226 R26 2.04743 0.00000 -0.00000 0.00002 0.00001 2.04744 R27 2.64134 -0.00004 0.00009 -0.00014 -0.00004 2.64130 R28 2.60674 0.00001 -0.00001 0.00006 0.00005 2.60679 R29 2.05860 0.00001 -0.00001 0.00002 0.00001 2.05862 R30 2.58285 0.00004 -0.00006 0.00011 0.00005 2.58290 R31 2.61536 0.00002 -0.00003 0.00004 0.00001 2.61537 R32 2.05041 0.00000 0.00000 0.00001 0.00001 2.05043 R33 2.64770 0.00002 -0.00002 0.00007 0.00005 2.64775 R34 2.04370 0.00001 -0.00001 0.00003 0.00001 2.04371 R35 2.78106 -0.00002 0.00003 -0.00006 -0.00003 2.78103 R36 2.64896 -0.00001 0.00002 -0.00003 -0.00001 2.64895 R37 2.65004 -0.00002 0.00003 -0.00006 -0.00003 2.65002 R38 2.61922 0.00001 -0.00001 0.00003 0.00002 2.61925 R39 2.04979 0.00001 -0.00003 0.00003 -0.00000 2.04979 R40 2.64889 -0.00002 0.00002 -0.00004 -0.00002 2.64887 R41 2.04931 0.00001 -0.00002 0.00002 0.00000 2.04931 R42 2.64981 -0.00001 0.00002 -0.00003 -0.00001 2.64980 R43 2.70226 0.00002 -0.00005 0.00008 0.00003 2.70229 R44 2.61792 0.00002 -0.00003 0.00005 0.00003 2.61795 R45 2.04960 0.00000 -0.00002 0.00001 -0.00000 2.04960 R46 2.04876 0.00001 -0.00002 0.00002 0.00001 2.04876 A1 1.55399 0.00001 -0.00003 0.00006 0.00003 1.55402 A2 1.90313 -0.00001 0.00005 -0.00006 -0.00000 1.90313 A3 1.78732 -0.00001 -0.00003 0.00003 0.00000 1.78732 A4 1.78515 -0.00001 -0.00002 0.00002 0.00000 1.78516 A5 1.91525 0.00001 -0.00000 0.00002 0.00002 1.91526 A6 2.11130 0.00000 -0.00003 0.00007 0.00003 2.11133 A7 2.25610 -0.00002 0.00004 -0.00008 -0.00005 2.25605 A8 1.95889 0.00000 -0.00001 0.00003 0.00002 1.95891 A9 2.01124 0.00001 0.00003 -0.00004 -0.00001 2.01123 A10 2.15102 -0.00001 -0.00002 0.00001 -0.00001 2.15101 A11 2.12091 -0.00000 -0.00001 0.00003 0.00002 2.12092 A12 1.92581 -0.00000 0.00003 -0.00003 -0.00001 1.92580 A13 2.21568 -0.00000 0.00005 -0.00003 0.00002 2.21570 A14 2.14170 0.00001 -0.00007 0.00006 -0.00001 2.14169 A15 1.96122 0.00001 -0.00003 0.00002 -0.00001 1.96120 A16 1.87762 -0.00000 0.00001 -0.00003 -0.00002 1.87760 A17 1.90853 -0.00001 0.00006 -0.00011 -0.00004 1.90849 A18 1.92019 -0.00000 0.00007 -0.00002 0.00005 1.92023 A19 1.88297 0.00000 -0.00004 0.00009 0.00005 1.88302 A20 1.91320 0.00000 -0.00007 0.00006 -0.00002 1.91318 A21 1.83655 0.00000 0.00000 -0.00000 0.00000 1.83655 A22 1.95109 -0.00000 0.00018 -0.00020 -0.00002 1.95107 A23 1.95680 0.00001 -0.00022 0.00026 0.00004 1.95684 A24 1.93208 -0.00001 0.00013 -0.00006 0.00007 1.93215 A25 1.94096 -0.00000 0.00005 -0.00001 0.00004 1.94101 A26 1.84850 -0.00000 -0.00014 0.00001 -0.00013 1.84837 A27 2.09267 -0.00001 0.00020 -0.00017 0.00003 2.09270 A28 2.12465 0.00001 -0.00013 0.00017 0.00004 2.12470 A29 2.06444 0.00000 -0.00007 0.00001 -0.00006 2.06438 A30 2.07883 -0.00000 0.00006 -0.00006 -0.00000 2.07883 A31 2.13448 0.00001 0.00004 0.00004 0.00008 2.13456 A32 2.06809 -0.00001 -0.00010 0.00002 -0.00008 2.06801 A33 2.06599 0.00000 -0.00003 0.00002 -0.00001 2.06598 A34 2.09018 -0.00001 0.00008 -0.00007 0.00001 2.09019 A35 2.12549 0.00001 -0.00005 0.00006 0.00001 2.12550 A36 2.06216 0.00001 -0.00001 0.00010 0.00009 2.06225 A37 2.07061 -0.00000 -0.00004 -0.00003 -0.00007 2.07054 A38 2.14858 -0.00001 0.00004 -0.00007 -0.00003 2.14855 A39 2.10460 -0.00001 0.00001 -0.00018 -0.00017 2.10443 A40 2.05820 0.00000 -0.00008 0.00002 -0.00006 2.05814 A41 2.09793 0.00000 0.00005 -0.00011 -0.00006 2.09786 A42 2.12628 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0.00002 -0.00002 2.06959 A61 2.08997 0.00001 -0.00002 0.00003 0.00001 2.08998 A62 2.09987 0.00000 -0.00002 0.00001 -0.00000 2.09987 A63 2.09334 -0.00001 0.00004 -0.00004 -0.00000 2.09334 A64 2.09538 -0.00001 0.00003 -0.00004 -0.00000 2.09538 A65 2.09276 0.00001 -0.00002 0.00003 0.00000 2.09276 A66 2.09505 0.00000 -0.00001 0.00001 -0.00000 2.09505 A67 2.08958 0.00000 -0.00003 0.00002 -0.00000 2.08958 A68 2.09301 -0.00001 0.00003 -0.00004 -0.00000 2.09301 A69 2.10059 0.00000 -0.00001 0.00001 0.00000 2.10060 A70 2.10650 0.00000 0.00001 -0.00000 0.00001 2.10651 A71 2.07776 -0.00000 0.00001 -0.00000 0.00001 2.07777 A72 2.09893 0.00000 -0.00002 0.00001 -0.00002 2.09891 A73 3.14103 0.00000 -0.00007 0.00004 -0.00002 3.14101 A74 3.14072 0.00004 0.00050 0.00042 0.00093 3.14164 D1 -0.00589 -0.00000 0.00007 -0.00020 -0.00012 -0.00602 D2 3.08289 0.00000 0.00009 -0.00006 0.00003 3.08292 D3 -0.00027 0.00000 -0.00009 0.00027 0.00018 -0.00009 D4 3.13217 0.00000 0.00005 0.00013 0.00018 3.13235 D5 -2.88774 0.00000 0.00140 -0.00032 0.00108 -2.88666 D6 -0.78949 -0.00001 0.00166 -0.00050 0.00116 -0.78834 D7 1.28326 -0.00000 0.00145 -0.00045 0.00100 1.28427 D8 0.00226 0.00002 -0.00013 0.00049 0.00036 0.00262 D9 3.13695 -0.00000 0.00003 -0.00006 -0.00003 3.13692 D10 -0.00465 -0.00001 0.00008 -0.00029 -0.00020 -0.00485 D11 3.13774 -0.00001 0.00012 -0.00023 -0.00011 3.13763 D12 -0.00389 0.00001 -0.00005 0.00026 0.00021 -0.00369 D13 -3.11325 0.00001 0.00003 0.00020 0.00023 -3.11302 D14 0.00099 -0.00002 0.00011 -0.00047 -0.00036 0.00064 D15 -3.13383 0.00000 -0.00004 0.00007 0.00003 -3.13380 D16 0.00567 -0.00000 -0.00002 0.00002 0.00000 0.00568 D17 -3.13668 -0.00000 -0.00006 -0.00003 -0.00008 -3.13676 D18 3.11157 0.00000 -0.00011 0.00009 -0.00002 3.11154 D19 -0.03079 -0.00000 -0.00015 0.00004 -0.00011 -0.03089 D20 1.78465 -0.00000 -0.00011 0.00000 -0.00011 1.78454 D21 -0.33149 -0.00000 -0.00018 0.00004 -0.00014 -0.33163 D22 -2.40814 0.00000 -0.00014 0.00005 -0.00009 -2.40823 D23 -1.31776 -0.00000 -0.00001 -0.00007 -0.00008 -1.31784 D24 2.84929 -0.00000 -0.00008 -0.00003 -0.00012 2.84918 D25 0.77264 0.00000 -0.00003 -0.00002 -0.00006 0.77259 D26 0.01065 0.00000 -0.00003 0.00006 0.00003 0.01068 D27 -3.08036 -0.00000 -0.00005 -0.00007 -0.00012 -3.08048 D28 -0.01108 0.00000 -0.00004 0.00015 0.00011 -0.01097 D29 3.14142 0.00000 -0.00004 0.00001 -0.00002 3.14140 D30 1.13834 -0.00001 0.00018 -0.00009 0.00009 1.13842 D31 -0.97241 -0.00000 -0.00011 0.00018 0.00007 -0.97234 D32 -3.02233 0.00001 -0.00006 0.00022 0.00016 -3.02216 D33 -3.05327 -0.00001 0.00022 -0.00014 0.00008 -3.05319 D34 1.11916 -0.00000 -0.00007 0.00014 0.00007 1.11923 D35 -0.93075 0.00001 -0.00002 0.00017 0.00016 -0.93059 D36 -0.96686 -0.00000 0.00015 -0.00003 0.00012 -0.96675 D37 -3.07761 0.00000 -0.00015 0.00025 0.00010 -3.07751 D38 1.15566 0.00001 -0.00009 0.00028 0.00019 1.15585 D39 -0.04823 0.00001 -0.00004 0.00022 0.00019 -0.04805 D40 -3.13165 0.00001 -0.00003 0.00012 0.00009 -3.13155 D41 1.99316 0.00000 0.00017 0.00005 0.00022 1.99338 D42 -1.09026 0.00001 0.00018 -0.00005 0.00013 -1.09013 D43 -2.18421 -0.00000 0.00022 0.00001 0.00023 -2.18397 D44 1.01557 -0.00000 0.00023 -0.00009 0.00014 1.01571 D45 0.10825 -0.00000 -0.00053 -0.00009 -0.00062 0.10764 D46 -3.02460 0.00000 -0.00043 -0.00003 -0.00047 -3.02506 D47 -1.94256 -0.00001 -0.00042 -0.00025 -0.00067 -1.94323 D48 1.20778 -0.00001 -0.00033 -0.00019 -0.00052 1.20725 D49 2.24058 -0.00000 -0.00053 -0.00018 -0.00071 2.23988 D50 -0.89227 0.00000 -0.00043 -0.00012 -0.00055 -0.89282 D51 -3.10840 0.00000 -0.00016 0.00005 -0.00011 -3.10850 D52 -0.03190 0.00000 -0.00011 0.00007 -0.00004 -0.03193 D53 -0.02299 -0.00000 -0.00017 0.00016 -0.00001 -0.02301 D54 3.05351 -0.00000 -0.00012 0.00017 0.00006 3.05356 D55 0.05936 0.00000 0.00033 -0.00010 0.00023 0.05959 D56 -3.12458 -0.00000 0.00035 -0.00011 0.00024 -3.12433 D57 -3.02496 0.00001 0.00032 -0.00019 0.00013 -3.02482 D58 0.07429 0.00000 0.00035 -0.00020 0.00015 0.07444 D59 3.14146 -0.00000 0.00002 -0.00016 -0.00013 3.14133 D60 -0.05952 -0.00000 -0.00013 0.00003 -0.00010 -0.05962 D61 0.06247 -0.00000 -0.00003 -0.00017 -0.00020 0.06227 D62 -3.13851 -0.00000 -0.00019 0.00001 -0.00017 -3.13869 D63 -3.11037 0.00000 0.00011 0.00002 0.00013 -3.11024 D64 0.09428 0.00000 0.00017 0.00004 0.00021 0.09448 D65 0.09142 0.00000 0.00027 -0.00018 0.00010 0.09152 D66 -2.98712 0.00000 0.00033 -0.00015 0.00018 -2.98694 D67 -0.03996 -0.00000 -0.00010 0.00013 0.00003 -0.03993 D68 3.03557 -0.00000 -0.00016 0.00011 -0.00005 3.03551 D69 3.05581 -0.00001 -0.00019 0.00005 -0.00015 3.05566 D70 -0.04249 -0.00000 -0.00021 0.00005 -0.00016 -0.04265 D71 0.07803 0.00000 0.00002 0.00006 0.00008 0.07811 D72 -3.12092 0.00001 0.00004 0.00020 0.00024 -3.12068 D73 -3.07216 -0.00000 -0.00007 -0.00000 -0.00007 -3.07224 D74 0.01207 0.00000 -0.00005 0.00014 0.00009 0.01217 D75 0.00648 -0.00000 0.00009 -0.00030 -0.00021 0.00627 D76 3.13649 -0.00000 0.00009 -0.00016 -0.00007 3.13643 D77 -3.12507 -0.00000 -0.00006 -0.00015 -0.00021 -3.12528 D78 0.00494 -0.00000 -0.00006 -0.00001 -0.00007 0.00487 D79 -3.06271 -0.00001 -0.00106 -0.00030 -0.00137 -3.06408 D80 0.07841 -0.00001 -0.00105 -0.00028 -0.00133 0.07708 D81 0.09106 -0.00001 -0.00106 -0.00045 -0.00152 0.08955 D82 -3.05100 -0.00001 -0.00105 -0.00044 -0.00148 -3.05248 D83 -3.13878 -0.00000 -0.00001 -0.00001 -0.00002 -3.13880 D84 0.00965 -0.00000 -0.00010 -0.00004 -0.00013 0.00951 D85 0.00328 -0.00000 -0.00003 -0.00002 -0.00005 0.00323 D86 -3.13148 -0.00000 -0.00011 -0.00005 -0.00017 -3.13165 D87 3.13910 0.00000 0.00001 0.00000 0.00002 3.13912 D88 -0.00132 0.00000 0.00002 0.00000 0.00002 -0.00130 D89 -0.00295 0.00000 0.00003 0.00002 0.00005 -0.00290 D90 3.13982 0.00000 0.00003 0.00002 0.00005 3.13987 D91 -0.00125 0.00000 0.00002 0.00002 0.00003 -0.00122 D92 -3.14050 -0.00000 -0.00002 0.00000 -0.00002 -3.14052 D93 3.13365 0.00000 0.00010 0.00004 0.00015 3.13380 D94 -0.00560 0.00000 0.00006 0.00003 0.00009 -0.00551 D95 -0.00115 -0.00000 -0.00001 -0.00000 -0.00001 -0.00116 D96 3.14145 -0.00000 -0.00004 -0.00002 -0.00005 3.14140 D97 3.13811 0.00000 0.00004 0.00001 0.00005 3.13816 D98 -0.00248 -0.00000 0.00001 -0.00000 0.00000 -0.00247 D99 0.00148 0.00000 0.00001 -0.00000 0.00000 0.00148 D100 -3.14092 0.00000 0.00001 -0.00001 -0.00000 -3.14092 D101 -3.14112 0.00000 0.00003 0.00001 0.00005 -3.14108 D102 -0.00034 0.00000 0.00004 0.00000 0.00004 -0.00030 D103 0.00059 -0.00000 -0.00002 -0.00001 -0.00002 0.00057 D104 3.14100 -0.00000 -0.00002 -0.00000 -0.00002 3.14097 D105 -3.14019 0.00000 -0.00002 0.00000 -0.00002 -3.14021 D106 0.00021 0.00000 -0.00002 0.00000 -0.00002 0.00019 Item Value Threshold Converged? Maximum Force 0.000071 0.000002 NO RMS Force 0.000011 0.000001 NO Maximum Displacement 0.007456 0.000006 NO RMS Displacement 0.001306 0.000004 NO Predicted change in Energy=-1.067753D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.182228 5.348243 7.721560 2 9 0 -0.341206 7.428540 1.448956 3 9 0 2.952260 10.166799 4.810791 4 8 0 2.715171 5.927832 5.037496 5 1 0 1.766904 5.744890 4.992125 6 7 0 5.178651 6.077019 1.630678 7 7 0 4.921463 8.141446 2.522613 8 7 0 4.749979 7.189458 3.467613 9 7 0 1.878494 7.720204 8.749504 10 7 0 -0.093042 9.158574 15.952378 11 6 0 5.175825 7.423609 1.443596 12 6 0 4.902718 5.968835 2.916972 13 6 0 4.412041 7.542679 4.823463 14 6 0 2.910730 7.320227 5.133910 15 6 0 2.012405 8.105631 4.117601 16 6 0 1.196696 7.405900 3.222522 17 6 0 0.438137 8.116709 2.303348 18 6 0 0.413013 9.514163 2.293400 19 6 0 1.252776 10.186508 3.156905 20 6 0 2.049605 9.498325 4.028480 21 6 0 2.558704 7.840075 6.471105 22 6 0 2.198638 7.117726 7.595384 23 6 0 1.748678 5.496672 9.348068 24 6 0 1.634089 6.839583 9.730981 25 6 0 1.266234 7.314893 11.074314 26 6 0 1.093389 6.428617 12.146503 27 6 0 0.743544 6.898497 13.402666 28 6 0 0.561764 8.273564 13.605084 29 6 0 0.734931 9.169138 12.540112 30 6 0 1.084266 8.688762 11.288545 31 6 0 0.200575 8.762045 14.899611 32 1 0 5.372761 7.889882 0.487673 33 1 0 4.805169 5.055554 3.485614 34 1 0 1.178949 6.323411 3.180242 35 1 0 -0.307502 10.018760 1.650772 36 1 0 2.572514 8.917307 6.600296 37 1 0 1.587695 4.614441 9.952521 38 1 0 1.236421 5.361720 12.012887 39 1 0 0.612256 6.207869 14.228390 40 1 0 0.594327 10.232733 12.699347 41 1 0 1.219812 9.373382 10.458893 42 1 0 4.670304 8.590154 4.964241 43 1 0 4.992635 6.925624 5.513839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.073960 0.000000 3 F 5.681901 5.444898 0.000000 4 O 2.797168 4.946836 4.251640 0.000000 5 H 2.789200 4.453409 4.581619 0.966818 0.000000 6 N 6.827043 5.685812 5.638815 4.206828 4.801006 7 N 6.506492 5.418179 3.635323 4.011540 4.668320 8 N 5.299008 5.481998 3.728335 2.862984 3.648240 9 N 2.602906 7.636107 4.759439 4.206141 4.246436 10 N 9.351034 14.608349 11.594195 11.724266 11.629264 11 C 7.258209 5.517036 4.879275 4.605245 5.199124 12 C 5.556102 5.637779 5.001373 3.046911 3.766927 13 C 4.264573 5.830410 3.002853 2.352213 3.202693 14 C 3.333971 4.915863 2.865153 1.409362 1.951955 15 C 4.540985 3.622099 2.369019 2.466352 2.529459 16 C 5.044459 2.347593 3.636917 2.790086 2.493108 17 C 6.329556 1.345711 4.100117 4.177515 3.823698 18 C 7.067526 2.373132 3.634690 5.068704 4.829447 19 C 6.716306 3.614451 2.371492 4.879707 4.833253 20 C 5.556942 4.080923 1.368815 3.769550 3.885461 21 C 2.813290 5.813847 2.885337 2.395076 2.684052 22 C 1.774052 6.657777 4.197470 2.868004 2.974565 23 C 1.689830 8.396171 6.621599 4.438585 4.363047 24 C 2.561703 8.534670 6.084095 4.901921 4.865465 25 C 3.993459 9.759318 7.085745 6.361331 6.301477 26 C 4.683257 10.839530 8.440502 7.308826 7.218465 27 C 6.062018 12.014525 9.454129 8.649022 8.550748 28 C 6.767515 12.218874 9.307976 9.140196 9.057021 29 C 6.317622 11.278364 8.102733 8.409320 8.352398 30 C 5.008789 10.021858 6.901833 7.025539 6.984074 31 C 8.191789 13.527449 10.551275 10.564907 10.474488 32 H 8.304730 5.812600 5.452753 5.622572 6.155752 33 H 4.990864 6.021978 5.595908 2.745414 3.460609 34 H 4.751956 2.555295 4.535962 2.442509 1.990803 35 H 8.054002 2.598289 4.542432 6.110822 5.808078 36 H 3.761352 6.102663 2.215348 3.376337 3.646842 37 H 2.422627 9.162446 7.689480 5.210918 5.090732 38 H 4.394340 10.879214 8.826272 7.152850 7.051194 39 H 6.748526 12.872958 10.480454 9.432561 9.319665 40 H 7.152485 11.632284 8.233682 9.040692 8.995385 41 H 4.961953 9.348698 5.960868 6.595412 6.584134 42 H 4.929839 6.230715 2.336885 3.303917 4.065223 43 H 3.906475 6.725032 3.893921 2.531666 3.474429 6 7 8 9 10 6 N 0.000000 7 N 2.263527 0.000000 8 N 2.189888 1.352299 0.000000 9 N 8.016781 6.943434 6.035353 0.000000 10 N 15.569131 14.371444 13.535200 7.605081 0.000000 11 C 1.359527 1.320706 2.081541 8.021012 15.533055 12 C 1.319999 2.208191 1.347759 6.799386 14.319702 13 C 3.595793 2.431449 1.441283 4.675914 12.114440 14 C 4.354500 3.396516 2.485254 3.781271 11.377232 15 C 4.508344 3.317814 2.959083 4.649840 12.066629 16 C 4.489528 3.860672 3.568296 5.577738 12.914508 17 C 5.204354 4.488753 4.561501 6.617006 13.699038 18 C 5.913076 4.718370 5.058884 6.859096 13.672974 19 C 5.884706 4.247808 4.616197 6.144212 12.907053 20 C 5.219743 3.515156 3.596868 5.047679 12.119642 21 C 5.779466 4.611295 3.774381 2.380789 9.933013 22 C 6.748427 5.847631 4.853142 1.340695 8.902595 23 C 8.465201 7.977984 6.815650 2.306344 7.772925 24 C 8.874702 8.028838 7.004353 1.341091 6.860502 25 C 10.296679 9.336781 8.367444 2.438008 5.389091 26 C 11.286964 10.497962 9.448421 3.718090 4.831663 27 C 12.606535 11.720729 10.716411 4.859551 3.508398 28 C 13.020249 11.909896 11.022013 5.061289 2.592644 29 C 12.178818 10.905664 10.116817 4.216143 3.511298 30 C 10.810162 9.584634 8.766547 2.831190 4.833023 31 C 14.424119 13.261298 12.404060 6.459463 1.162654 32 H 2.151886 2.099508 3.123858 8.971986 16.451191 33 H 2.150272 3.234753 2.134694 6.585918 14.008835 34 H 4.296449 4.212379 3.685766 5.784208 13.144716 35 H 6.755413 5.623744 6.073218 7.775213 14.329056 36 H 6.289379 4.769384 4.188140 2.556132 9.727530 37 H 9.180804 8.874531 7.660599 3.343289 7.711829 38 H 11.128481 10.553280 9.418462 4.077300 5.630556 39 H 13.400427 12.622726 11.570592 5.823119 3.489447 40 H 12.680751 11.254489 10.571466 4.854189 3.494067 41 H 10.221341 8.843327 8.130782 2.467564 5.652265 42 H 4.205581 2.495189 2.051388 4.783224 11.989651 43 H 3.979155 3.229663 2.077386 4.560565 11.824266 11 12 13 14 15 11 C 0.000000 12 C 2.088490 0.000000 13 C 3.467137 2.520407 0.000000 14 C 4.331254 3.272475 1.549128 0.000000 15 C 4.197937 3.789633 2.563866 1.567397 0.000000 16 C 4.358710 3.986617 3.594463 2.568785 1.398632 17 C 4.864694 4.992232 4.740506 3.841899 2.402073 18 C 5.270385 5.754619 5.126421 4.372693 2.805303 19 C 5.095031 5.582867 4.443895 3.856544 2.414544 20 C 4.556239 4.672580 3.168225 2.589908 1.396038 21 C 5.683186 4.650570 2.497604 1.477245 2.430626 22 C 6.841177 5.524449 3.572574 2.570396 3.620168 23 C 8.828312 7.178433 5.634864 4.736543 5.850983 24 C 9.031374 7.607420 5.682877 4.795194 5.766804 25 C 10.394587 9.032060 7.001509 6.163829 7.041157 26 C 11.498195 9.995330 8.116742 7.298914 8.253498 27 C 12.764803 11.318692 9.352838 8.558439 9.448789 28 C 13.035098 11.763987 9.616429 8.842357 9.599214 29 C 12.078951 10.964361 8.701332 7.937531 8.584968 30 C 10.736130 9.594885 7.361038 6.564175 7.254235 31 C 14.408638 13.171781 10.988724 10.236830 10.952869 32 H 1.081658 3.132548 4.454504 5.289009 4.951254 33 H 3.148795 1.080256 2.851347 3.381497 4.183528 34 H 4.494596 3.749866 3.826182 2.794553 2.179357 35 H 6.069976 6.719491 6.202502 5.456314 3.889381 36 H 5.966566 5.262149 2.903549 2.194389 2.671388 37 H 9.652352 7.894473 6.546659 5.682491 6.812861 38 H 11.466481 9.825782 8.156529 7.345705 8.394447 39 H 13.629201 12.100139 10.230970 9.446157 10.382195 40 H 12.472900 11.508168 9.156467 8.431148 8.954434 41 H 10.036296 9.057335 6.730518 5.952318 6.515166 42 H 3.743169 3.334162 1.087990 2.176604 2.831252 43 H 4.104683 2.768979 1.092916 2.152762 3.496236 16 17 18 19 20 16 C 0.000000 17 C 1.387639 0.000000 18 C 2.433557 1.397715 0.000000 19 C 2.781948 2.382491 1.379453 0.000000 20 C 2.399013 2.735283 2.385202 1.366812 0.000000 21 C 3.549206 4.684392 4.985958 4.265573 2.995895 22 C 4.495426 5.665949 6.086247 5.478337 4.290952 23 C 6.439887 7.629560 8.227549 7.782735 6.663467 24 C 6.547676 7.630929 7.997626 7.386865 6.305559 25 C 7.852627 8.846383 9.092262 8.422097 7.417872 26 C 8.977928 10.008332 10.347325 9.744743 8.731538 27 C 10.202849 11.170147 11.417826 10.772463 9.815308 28 C 10.438083 11.303501 11.380484 10.644309 9.768576 29 C 9.494194 10.295000 10.257572 9.452395 8.618852 30 C 8.168176 9.026544 9.057842 8.270140 7.368570 31 C 11.797703 12.615020 12.630414 11.875494 11.051810 32 H 5.015292 5.262949 5.522502 5.419738 5.115443 33 H 4.314443 5.462545 6.371154 6.249339 5.256049 34 H 1.083459 2.129240 3.399124 3.863873 3.399651 35 H 3.400008 2.144676 1.089372 2.175097 3.388260 36 H 3.947985 4.864184 4.854795 3.899939 2.687983 37 H 7.296438 8.491007 9.167840 8.794344 7.691550 38 H 9.025008 10.124345 10.601378 10.085002 9.029038 39 H 11.086297 12.078105 12.386092 11.782089 10.813475 40 H 9.907777 10.610314 10.432304 9.565244 8.822762 41 H 7.499106 8.288737 8.206463 7.347196 6.484935 42 H 4.062265 5.021528 5.109962 4.182620 2.927198 43 H 4.459815 5.698192 6.168038 5.493182 4.181687 21 22 23 24 25 21 C 0.000000 22 C 1.383994 0.000000 23 C 3.797973 2.429440 0.000000 24 C 3.533085 2.226399 1.401129 0.000000 25 C 4.809972 3.607105 2.553156 1.471660 0.000000 26 C 6.029055 4.733828 3.021451 2.509183 1.401766 27 C 7.226889 5.990817 4.406265 3.778600 2.422357 28 C 7.420872 6.334967 5.219395 4.267887 2.796449 29 C 6.474983 5.549871 4.970295 3.758528 2.422617 30 C 5.109009 4.165263 3.794250 2.479471 1.402328 31 C 8.800598 7.749049 6.624116 5.697856 4.226438 32 H 6.612325 7.822457 9.867524 10.025942 11.369747 33 H 4.659755 5.285525 6.626092 7.227940 8.672776 34 H 3.877340 4.600454 6.249012 6.586787 7.956571 35 H 6.016429 7.073553 9.161087 8.897569 9.929285 36 H 1.085038 2.090090 4.464269 3.872824 4.928584 37 H 4.844361 3.492246 1.081485 2.236624 2.941802 38 H 6.213053 4.850129 2.716962 2.747602 2.167186 39 H 8.162612 6.880495 5.061107 4.655094 3.406080 40 H 6.955185 6.190922 5.915562 4.626637 3.406755 41 H 4.477289 3.774357 4.067248 2.668636 2.149017 42 H 2.700391 3.898729 6.109293 5.916494 7.109640 43 H 2.770667 3.489434 5.221731 5.391800 6.704959 26 27 28 29 30 26 C 0.000000 27 C 1.386046 0.000000 28 C 2.411205 1.401722 0.000000 29 C 2.791751 2.428968 1.402215 0.000000 30 C 2.417525 2.791173 2.410758 1.385358 0.000000 31 C 3.717742 2.451218 1.429990 2.453262 3.718343 32 H 12.505064 13.755346 13.977102 12.977182 11.648529 33 H 9.522269 10.873875 11.435286 10.745806 9.377156 34 H 8.967286 10.247841 10.623622 9.792981 8.446799 35 H 11.180876 12.204416 12.112263 10.972067 9.828153 36 H 6.256340 7.327548 7.316050 6.222664 4.924103 37 H 2.889487 4.222915 5.270952 5.307363 4.317232 38 H 1.084704 2.129812 3.386604 3.876325 3.408377 39 H 2.148132 1.084446 2.158276 3.410931 3.875605 40 H 3.876338 3.410873 2.158648 1.084601 2.148081 41 H 3.396417 3.875266 3.397226 2.146694 1.084158 42 H 8.309720 9.459819 9.573114 8.556647 7.270916 43 H 7.709952 8.960419 9.322972 8.516449 7.192442 31 32 33 34 35 31 C 0.000000 32 H 15.336757 0.000000 33 H 12.853781 4.164520 0.000000 34 H 12.010318 5.224157 3.853594 0.000000 35 H 13.318003 6.176593 7.357953 4.266664 0.000000 36 H 8.633008 6.801554 5.440508 4.512991 5.831422 37 H 6.603062 10.706940 7.236546 6.996528 10.085508 38 H 4.579123 12.503258 9.249005 8.885030 11.464954 39 H 2.672796 14.638950 11.589460 11.063275 13.174420 40 H 2.675653 13.320937 11.376610 10.307179 11.087385 41 H 4.597015 10.902889 8.951260 7.891942 8.962824 42 H 10.895852 4.585137 3.833787 4.528834 6.148053 43 H 10.697149 5.131923 2.765141 4.511378 7.251361 36 37 38 39 40 36 H 0.000000 37 H 5.542737 0.000000 38 H 6.612374 2.219669 0.000000 39 H 8.328955 4.666214 2.452346 0.000000 40 H 6.545380 6.332222 4.960875 4.305557 0.000000 41 H 4.114193 4.799924 4.302163 4.959708 2.479788 42 H 2.680378 7.084610 8.479254 10.390741 8.896265 43 H 3.317254 6.052857 7.667631 9.779892 9.050614 41 42 43 41 H 0.000000 42 H 6.535331 0.000000 43 H 6.684255 1.782306 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): 0.3151382 0.0583339 0.0551932 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 2801.3504294893 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-83015.chk" B after Tr= 0.001251 -0.000838 0.000565 Rot= 1.000000 0.000016 -0.000006 -0.000049 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 3.22D-15 for 2714. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2956 950. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2714. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2020 758. Error on total polarization charges = 0.00821 SCF Done: E(RAPF) = -1753.54017625 A.U. after 8 cycles NFock= 8 Conv=0.45D-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 0.000011119 0.000021720 -0.000010834 2 9 -0.000011046 -0.000000066 -0.000005201 3 9 -0.000007879 -0.000009733 -0.000009535 4 8 0.000039133 0.000056442 -0.000004219 5 1 -0.000031794 -0.000006159 0.000012904 6 7 -0.000009331 0.000003788 -0.000015434 7 7 -0.000012255 0.000015460 0.000014490 8 7 0.000007574 0.000013600 -0.000029177 9 7 -0.000009644 0.000002496 0.000009196 10 7 -0.000003914 -0.000004455 -0.000014772 11 6 0.000005817 -0.000031320 0.000022316 12 6 0.000006566 0.000009332 0.000011687 13 6 -0.000010005 0.000016111 -0.000003982 14 6 0.000000678 -0.000105651 0.000044417 15 6 -0.000016618 0.000077771 -0.000015132 16 6 -0.000011295 -0.000020426 -0.000002111 17 6 0.000017124 0.000023702 0.000013162 18 6 -0.000001575 -0.000023340 -0.000001119 19 6 -0.000022246 -0.000000505 -0.000023449 20 6 0.000032571 -0.000024068 0.000035552 21 6 0.000011619 0.000008358 -0.000033148 22 6 -0.000007734 -0.000027669 -0.000000774 23 6 -0.000005400 -0.000003966 0.000009177 24 6 0.000002211 0.000005298 0.000000036 25 6 0.000006017 0.000003139 -0.000005345 26 6 -0.000004884 0.000011594 0.000002911 27 6 0.000003234 0.000008761 -0.000011968 28 6 -0.000004624 -0.000002173 -0.000011172 29 6 -0.000000510 -0.000014235 0.000007107 30 6 0.000009055 -0.000007502 -0.000002397 31 6 0.000013225 0.000008648 0.000030782 32 1 -0.000001551 0.000000805 -0.000002151 33 1 -0.000001126 -0.000008217 -0.000005793 34 1 -0.000002079 0.000001712 -0.000011492 35 1 -0.000001756 0.000005092 -0.000000044 36 1 0.000002428 0.000002557 0.000003463 37 1 0.000003807 -0.000004723 0.000000414 38 1 -0.000000942 -0.000006628 -0.000002345 39 1 0.000000511 -0.000002042 0.000005880 40 1 0.000000012 0.000003812 0.000002820 41 1 0.000001303 0.000001086 -0.000002648 42 1 -0.000000169 0.000009228 -0.000002804 43 1 0.000004375 -0.000007633 0.000000733 ------------------------------------------------------------------- Cartesian Forces: Max 0.000105651 RMS 0.000018170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000051326 RMS 0.000008403 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= -9.12D-08 DEPred=-1.07D-07 R= 8.54D-01 Trust test= 8.54D-01 RLast= 4.05D-03 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00175 0.00238 0.00895 0.01138 0.01180 Eigenvalues --- 0.01416 0.01475 0.01557 0.01703 0.01774 Eigenvalues --- 0.01791 0.01829 0.01988 0.02021 0.02054 Eigenvalues --- 0.02063 0.02069 0.02127 0.02134 0.02169 Eigenvalues --- 0.02172 0.02180 0.02198 0.02206 0.02225 Eigenvalues --- 0.02239 0.02280 0.02304 0.02323 0.02370 Eigenvalues --- 0.02474 0.02500 0.02522 0.03272 0.04423 Eigenvalues --- 0.05487 0.06013 0.06700 0.07106 0.07574 Eigenvalues --- 0.07788 0.08361 0.09450 0.12590 0.13404 Eigenvalues --- 0.15774 0.15881 0.15990 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16008 0.16062 0.16117 Eigenvalues --- 0.16522 0.17534 0.20187 0.22032 0.22228 Eigenvalues --- 0.22934 0.23357 0.23542 0.23663 0.23728 Eigenvalues --- 0.23855 0.24059 0.24539 0.24920 0.24985 Eigenvalues --- 0.25014 0.25128 0.25243 0.25703 0.25860 Eigenvalues --- 0.27320 0.27916 0.31351 0.32833 0.34241 Eigenvalues --- 0.34387 0.34736 0.34962 0.35109 0.35309 Eigenvalues --- 0.35359 0.35396 0.35446 0.35519 0.35625 Eigenvalues --- 0.35800 0.35873 0.36253 0.36265 0.38882 Eigenvalues --- 0.39840 0.41031 0.41615 0.42259 0.42354 Eigenvalues --- 0.43627 0.44407 0.44713 0.45411 0.45759 Eigenvalues --- 0.46535 0.46632 0.46798 0.47186 0.48487 Eigenvalues --- 0.49560 0.49682 0.51529 0.52081 0.52638 Eigenvalues --- 0.53664 0.54130 0.54702 0.55661 0.56699 Eigenvalues --- 0.60051 0.66122 1.26378 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.35238824D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.29639 0.03457 -0.15326 -0.16868 -0.08822 RFO-DIIS coefs: 0.03768 0.01657 0.01523 0.00972 Iteration 1 RMS(Cart)= 0.00142438 RMS(Int)= 0.00000067 Iteration 2 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35247 -0.00002 -0.00010 0.00001 -0.00009 3.35238 R2 3.19332 0.00001 -0.00015 0.00011 -0.00004 3.19328 R3 2.54302 0.00001 0.00006 -0.00003 0.00003 2.54305 R4 2.58669 -0.00001 0.00006 -0.00008 -0.00002 2.58666 R5 1.82702 0.00003 -0.00007 0.00009 0.00002 1.82704 R6 2.66331 -0.00005 -0.00003 -0.00005 -0.00008 2.66323 R7 2.56913 -0.00001 0.00002 -0.00002 -0.00001 2.56912 R8 2.49444 -0.00000 0.00007 -0.00004 0.00002 2.49446 R9 2.55547 -0.00002 0.00001 -0.00002 -0.00001 2.55546 R10 2.49577 0.00001 0.00000 0.00000 0.00001 2.49578 R11 2.54690 0.00000 -0.00006 0.00004 -0.00002 2.54687 R12 2.72363 -0.00000 0.00006 -0.00004 0.00002 2.72365 R13 2.53355 0.00001 0.00003 -0.00002 0.00001 2.53356 R14 2.53429 -0.00000 -0.00001 0.00001 -0.00000 2.53429 R15 2.19710 -0.00001 0.00001 -0.00001 -0.00001 2.19709 R16 2.04404 0.00000 0.00000 0.00000 0.00001 2.04404 R17 2.04139 0.00000 -0.00001 0.00002 0.00001 2.04140 R18 2.92743 0.00000 -0.00001 -0.00001 -0.00002 2.92741 R19 2.05600 0.00001 -0.00001 0.00002 0.00001 2.05602 R20 2.06531 0.00001 -0.00001 0.00003 0.00002 2.06533 R21 2.96195 0.00004 -0.00011 0.00015 0.00005 2.96200 R22 2.79159 -0.00002 -0.00002 -0.00002 -0.00004 2.79154 R23 2.64303 0.00002 -0.00000 0.00004 0.00004 2.64307 R24 2.63813 -0.00003 0.00003 -0.00003 -0.00000 2.63813 R25 2.62226 -0.00000 -0.00001 0.00000 -0.00001 2.62225 R26 2.04744 -0.00000 0.00000 0.00000 0.00001 2.04745 R27 2.64130 -0.00002 -0.00002 -0.00002 -0.00004 2.64126 R28 2.60679 -0.00001 0.00010 -0.00009 0.00002 2.60680 R29 2.05862 0.00000 0.00001 0.00000 0.00001 2.05863 R30 2.58290 0.00002 0.00005 0.00000 0.00005 2.58295 R31 2.61537 0.00001 -0.00002 0.00004 0.00002 2.61539 R32 2.05043 0.00000 0.00001 0.00000 0.00001 2.05044 R33 2.64775 0.00001 0.00008 -0.00004 0.00004 2.64778 R34 2.04371 0.00000 0.00000 0.00001 0.00001 2.04372 R35 2.78103 -0.00000 -0.00002 -0.00001 -0.00002 2.78101 R36 2.64895 -0.00000 -0.00000 -0.00001 -0.00001 2.64895 R37 2.65002 -0.00001 -0.00002 0.00000 -0.00002 2.65000 R38 2.61925 -0.00000 0.00003 -0.00002 0.00001 2.61926 R39 2.04979 0.00001 -0.00002 0.00003 0.00001 2.04980 R40 2.64887 -0.00001 -0.00002 -0.00000 -0.00002 2.64885 R41 2.04931 0.00001 -0.00001 0.00002 0.00001 2.04931 R42 2.64980 -0.00001 0.00000 -0.00002 -0.00001 2.64979 R43 2.70229 0.00001 0.00001 0.00003 0.00003 2.70232 R44 2.61795 0.00001 0.00002 0.00000 0.00002 2.61797 R45 2.04960 0.00000 -0.00002 0.00002 0.00000 2.04960 R46 2.04876 0.00000 -0.00000 0.00001 0.00001 2.04877 A1 1.55402 0.00000 0.00002 -0.00000 0.00002 1.55404 A2 1.90313 -0.00000 0.00006 -0.00005 0.00001 1.90314 A3 1.78732 -0.00001 0.00001 -0.00003 -0.00003 1.78729 A4 1.78516 -0.00002 0.00004 -0.00008 -0.00004 1.78512 A5 1.91526 0.00001 -0.00000 0.00004 0.00003 1.91530 A6 2.11133 -0.00000 0.00006 -0.00004 0.00002 2.11135 A7 2.25605 -0.00001 -0.00005 0.00000 -0.00005 2.25600 A8 1.95891 -0.00000 0.00000 0.00000 0.00001 1.95891 A9 2.01123 0.00002 -0.00004 0.00008 0.00004 2.01126 A10 2.15101 -0.00001 0.00001 -0.00004 -0.00003 2.15098 A11 2.12092 -0.00001 0.00003 -0.00004 -0.00001 2.12091 A12 1.92580 -0.00000 0.00000 -0.00001 -0.00001 1.92579 A13 2.21570 -0.00001 0.00005 -0.00006 -0.00001 2.21569 A14 2.14169 0.00001 -0.00005 0.00007 0.00002 2.14171 A15 1.96120 0.00000 -0.00001 -0.00000 -0.00002 1.96119 A16 1.87760 -0.00000 -0.00003 0.00002 -0.00001 1.87759 A17 1.90849 -0.00000 -0.00001 -0.00003 -0.00005 1.90845 A18 1.92023 -0.00000 0.00006 -0.00002 0.00004 1.92027 A19 1.88302 0.00000 0.00004 -0.00001 0.00003 1.88305 A20 1.91318 0.00000 -0.00005 0.00005 -0.00000 1.91318 A21 1.83655 0.00001 0.00001 0.00005 0.00006 1.83661 A22 1.95107 0.00001 0.00004 0.00002 0.00006 1.95113 A23 1.95684 -0.00000 -0.00006 0.00010 0.00003 1.95687 A24 1.93215 -0.00001 0.00010 -0.00011 -0.00001 1.93214 A25 1.94101 0.00000 0.00001 0.00002 0.00002 1.94103 A26 1.84837 -0.00000 -0.00010 -0.00007 -0.00017 1.84820 A27 2.09270 0.00001 0.00004 -0.00001 0.00003 2.09273 A28 2.12470 -0.00001 0.00006 -0.00006 -0.00000 2.12469 A29 2.06438 0.00001 -0.00009 0.00006 -0.00003 2.06435 A30 2.07883 -0.00001 0.00000 -0.00001 -0.00001 2.07882 A31 2.13456 0.00001 0.00006 0.00004 0.00010 2.13466 A32 2.06801 -0.00001 -0.00005 -0.00004 -0.00009 2.06792 A33 2.06598 0.00000 -0.00003 0.00003 -0.00000 2.06598 A34 2.09019 -0.00001 0.00003 -0.00004 -0.00001 2.09018 A35 2.12550 0.00001 -0.00000 0.00001 0.00001 2.12551 A36 2.06225 -0.00000 0.00014 -0.00010 0.00004 2.06229 A37 2.07054 0.00000 -0.00011 0.00009 -0.00002 2.07052 A38 2.14855 -0.00000 -0.00003 0.00001 -0.00002 2.14853 A39 2.10443 0.00001 -0.00029 0.00021 -0.00007 2.10435 A40 2.05814 0.00000 -0.00011 0.00009 -0.00003 2.05811 A41 2.09786 0.00001 -0.00011 0.00009 -0.00002 2.09785 A42 2.12641 -0.00001 0.00022 -0.00018 0.00005 2.12645 A43 2.23148 -0.00001 0.00001 0.00002 0.00003 2.23151 A44 2.04218 0.00001 -0.00002 0.00002 0.00000 2.04218 A45 2.00950 0.00000 0.00001 -0.00004 -0.00003 2.00947 A46 1.96577 0.00000 0.00000 0.00000 0.00000 1.96578 A47 2.19047 -0.00001 -0.00000 0.00002 0.00002 2.19049 A48 2.12572 0.00000 0.00001 -0.00002 -0.00002 2.12570 A49 1.94789 -0.00001 0.00004 -0.00004 -0.00000 1.94789 A50 2.09960 -0.00000 -0.00006 0.00002 -0.00004 2.09956 A51 2.23565 0.00001 0.00003 0.00002 0.00004 2.23570 A52 1.99814 0.00000 -0.00007 0.00004 -0.00003 1.99810 A53 2.09614 -0.00001 0.00003 -0.00006 -0.00002 2.09611 A54 2.18886 0.00001 0.00004 0.00002 0.00006 2.18891 A55 2.12328 0.00000 -0.00000 0.00002 0.00001 2.12330 A56 2.08094 0.00000 -0.00001 0.00001 -0.00000 2.08094 A57 2.07896 -0.00000 0.00001 -0.00002 -0.00001 2.07895 A58 2.10597 0.00000 -0.00001 0.00001 0.00000 2.10598 A59 2.10761 -0.00000 0.00004 -0.00002 0.00001 2.10762 A60 2.06959 -0.00000 -0.00003 0.00001 -0.00001 2.06957 A61 2.08998 0.00000 -0.00001 0.00002 0.00001 2.08998 A62 2.09987 0.00000 -0.00001 0.00001 -0.00000 2.09987 A63 2.09334 -0.00000 0.00002 -0.00003 -0.00001 2.09333 A64 2.09538 -0.00001 0.00003 -0.00004 -0.00001 2.09536 A65 2.09276 0.00000 -0.00001 0.00002 0.00001 2.09277 A66 2.09505 0.00000 -0.00002 0.00002 0.00000 2.09505 A67 2.08958 0.00000 -0.00003 0.00003 0.00000 2.08958 A68 2.09301 -0.00000 0.00003 -0.00003 -0.00001 2.09301 A69 2.10060 -0.00000 -0.00000 0.00000 0.00000 2.10060 A70 2.10651 -0.00000 0.00001 -0.00000 0.00000 2.10651 A71 2.07777 -0.00000 0.00003 -0.00002 0.00001 2.07778 A72 2.09891 0.00000 -0.00004 0.00002 -0.00001 2.09890 A73 3.14101 0.00000 -0.00010 0.00010 0.00000 3.14101 A74 3.14164 -0.00002 0.00008 -0.00024 -0.00016 3.14148 D1 -0.00602 0.00000 0.00007 0.00001 0.00008 -0.00594 D2 3.08292 0.00000 0.00015 0.00005 0.00019 3.08311 D3 -0.00009 -0.00000 -0.00003 -0.00001 -0.00004 -0.00013 D4 3.13235 0.00000 0.00012 0.00002 0.00014 3.13249 D5 -2.88666 -0.00000 0.00107 -0.00049 0.00057 -2.88609 D6 -0.78834 -0.00001 0.00122 -0.00059 0.00063 -0.78771 D7 1.28427 -0.00001 0.00108 -0.00060 0.00048 1.28475 D8 0.00262 -0.00001 -0.00005 -0.00006 -0.00011 0.00251 D9 3.13692 -0.00000 0.00001 -0.00002 -0.00001 3.13691 D10 -0.00485 0.00000 0.00001 0.00007 0.00008 -0.00477 D11 3.13763 0.00000 0.00007 -0.00006 0.00001 3.13764 D12 -0.00369 -0.00000 -0.00005 0.00001 -0.00004 -0.00372 D13 -3.11302 -0.00000 0.00001 0.00003 0.00004 -3.11298 D14 0.00064 0.00000 0.00006 0.00003 0.00010 0.00073 D15 -3.13380 -0.00000 0.00001 -0.00001 -0.00000 -3.13380 D16 0.00568 -0.00000 0.00002 -0.00005 -0.00003 0.00565 D17 -3.13676 0.00000 -0.00003 0.00007 0.00004 -3.13672 D18 3.11154 -0.00000 -0.00004 -0.00007 -0.00011 3.11143 D19 -0.03089 0.00000 -0.00009 0.00005 -0.00004 -0.03094 D20 1.78454 -0.00000 -0.00013 0.00000 -0.00013 1.78441 D21 -0.33163 -0.00000 -0.00018 0.00002 -0.00016 -0.33179 D22 -2.40823 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-0.00000 0.00009 0.00008 0.00016 -3.13139 D41 1.99338 0.00000 0.00036 -0.00013 0.00024 1.99361 D42 -1.09013 0.00001 0.00019 0.00008 0.00027 -1.08986 D43 -2.18397 -0.00000 0.00038 -0.00021 0.00016 -2.18381 D44 1.01571 0.00000 0.00020 -0.00001 0.00019 1.01590 D45 0.10764 -0.00000 -0.00062 -0.00005 -0.00068 0.10696 D46 -3.02506 -0.00000 -0.00053 0.00008 -0.00044 -3.02551 D47 -1.94323 -0.00001 -0.00060 -0.00019 -0.00079 -1.94402 D48 1.20725 -0.00001 -0.00050 -0.00006 -0.00056 1.20669 D49 2.23988 0.00000 -0.00067 -0.00002 -0.00069 2.23919 D50 -0.89282 0.00001 -0.00057 0.00012 -0.00046 -0.89328 D51 -3.10850 0.00000 -0.00018 0.00013 -0.00004 -3.10855 D52 -0.03193 -0.00000 0.00005 -0.00010 -0.00005 -0.03199 D53 -0.02301 -0.00000 -0.00000 -0.00007 -0.00007 -0.02308 D54 3.05356 -0.00000 0.00022 -0.00030 -0.00008 3.05348 D55 0.05959 0.00000 0.00025 -0.00007 0.00019 0.05978 D56 -3.12433 -0.00000 0.00036 -0.00021 0.00014 -3.12419 D57 -3.02482 0.00000 0.00008 0.00014 0.00022 -3.02461 D58 0.07444 0.00000 0.00018 -0.00001 0.00017 0.07461 D59 3.14133 0.00000 -0.00013 0.00007 -0.00005 3.14128 D60 -0.05962 0.00000 -0.00014 0.00007 -0.00007 -0.05969 D61 0.06227 0.00000 -0.00034 0.00029 -0.00005 0.06222 D62 -3.13869 0.00000 -0.00035 0.00029 -0.00007 -3.13875 D63 -3.11024 -0.00000 0.00011 -0.00001 0.00010 -3.11014 D64 0.09448 -0.00000 0.00017 -0.00002 0.00015 0.09463 D65 0.09152 0.00000 0.00012 -0.00000 0.00012 0.09164 D66 -2.98694 0.00000 0.00018 -0.00002 0.00016 -2.98678 D67 -0.03993 -0.00000 0.00005 -0.00007 -0.00003 -0.03995 D68 3.03551 -0.00000 -0.00002 -0.00005 -0.00007 3.03544 D69 3.05566 -0.00000 -0.00010 -0.00007 -0.00017 3.05549 D70 -0.04265 0.00000 -0.00020 0.00008 -0.00012 -0.04277 D71 0.07811 0.00000 0.00001 0.00019 0.00021 0.07831 D72 -3.12068 0.00001 0.00010 0.00023 0.00033 -3.12034 D73 -3.07224 0.00000 -0.00008 0.00006 -0.00002 -3.07226 D74 0.01217 0.00000 0.00001 0.00010 0.00010 0.01227 D75 0.00627 0.00000 -0.00001 0.00001 -0.00001 0.00627 D76 3.13643 0.00000 0.00005 0.00001 0.00006 3.13649 D77 -3.12528 -0.00000 -0.00017 -0.00003 -0.00020 -3.12549 D78 0.00487 -0.00000 -0.00011 -0.00002 -0.00014 0.00473 D79 -3.06408 -0.00001 -0.00117 -0.00042 -0.00159 -3.06567 D80 0.07708 -0.00001 -0.00116 -0.00038 -0.00154 0.07554 D81 0.08955 -0.00001 -0.00123 -0.00042 -0.00166 0.08789 D82 -3.05248 -0.00001 -0.00122 -0.00038 -0.00160 -3.05408 D83 -3.13880 0.00000 -0.00003 0.00002 -0.00001 -3.13881 D84 0.00951 -0.00000 -0.00013 -0.00001 -0.00014 0.00937 D85 0.00323 -0.00000 -0.00004 -0.00002 -0.00006 0.00316 D86 -3.13165 -0.00000 -0.00014 -0.00005 -0.00019 -3.13184 D87 3.13912 -0.00000 0.00002 -0.00002 0.00000 3.13912 D88 -0.00130 -0.00000 0.00003 -0.00003 0.00000 -0.00130 D89 -0.00290 0.00000 0.00003 0.00002 0.00005 -0.00284 D90 3.13987 0.00000 0.00004 0.00001 0.00005 3.13992 D91 -0.00122 0.00000 0.00002 0.00001 0.00003 -0.00119 D92 -3.14052 0.00000 -0.00002 0.00000 -0.00002 -3.14054 D93 3.13380 0.00000 0.00012 0.00003 0.00015 3.13395 D94 -0.00551 0.00000 0.00008 0.00003 0.00011 -0.00540 D95 -0.00116 0.00000 0.00001 0.00001 0.00002 -0.00114 D96 3.14140 0.00000 -0.00001 0.00000 -0.00001 3.14139 D97 3.13816 0.00000 0.00005 0.00001 0.00006 3.13822 D98 -0.00247 0.00000 0.00003 0.00001 0.00004 -0.00243 D99 0.00148 -0.00000 -0.00002 -0.00001 -0.00003 0.00146 D100 -3.14092 -0.00000 -0.00000 -0.00001 -0.00001 -3.14093 D101 -3.14108 -0.00000 0.00000 -0.00000 -0.00000 -3.14108 D102 -0.00030 -0.00000 0.00002 -0.00001 0.00001 -0.00028 D103 0.00057 0.00000 -0.00001 -0.00001 -0.00001 0.00056 D104 3.14097 0.00000 -0.00002 0.00001 -0.00001 3.14096 D105 -3.14021 -0.00000 -0.00002 -0.00000 -0.00002 -3.14023 D106 0.00019 -0.00000 -0.00003 0.00001 -0.00002 0.00017 Item Value Threshold Converged? Maximum Force 0.000051 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.008240 0.000006 NO RMS Displacement 0.001424 0.000004 NO Predicted change in Energy=-6.145633D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.182757 5.348133 7.721634 2 9 0 -0.342116 7.427670 1.450452 3 9 0 2.952517 10.166598 4.810529 4 8 0 2.716427 5.927664 5.037678 5 1 0 1.768217 5.744422 4.992101 6 7 0 5.178650 6.077590 1.630086 7 7 0 4.920923 8.142000 2.521971 8 7 0 4.750277 7.190001 3.467102 9 7 0 1.879109 7.720092 8.749524 10 7 0 -0.093962 9.159006 15.951848 11 6 0 5.175207 7.424164 1.442932 12 6 0 4.903339 5.969403 2.916526 13 6 0 4.412652 7.543130 4.823067 14 6 0 2.911541 7.320085 5.134000 15 6 0 2.012576 8.105267 4.118049 16 6 0 1.196586 7.405352 3.223336 17 6 0 0.437442 8.116008 2.304534 18 6 0 0.411939 9.513434 2.294660 19 6 0 1.251990 10.186021 3.157711 20 6 0 2.049466 9.497961 4.028833 21 6 0 2.559687 7.839895 6.471229 22 6 0 2.199418 7.117568 7.595469 23 6 0 1.748760 5.496576 9.348000 24 6 0 1.634267 6.839510 9.730926 25 6 0 1.266168 7.314909 11.074149 26 6 0 1.091015 6.428525 12.145868 27 6 0 0.740990 6.898516 13.401946 28 6 0 0.561325 8.273794 13.604749 29 6 0 0.736758 9.169468 12.540242 30 6 0 1.086263 8.688981 11.288752 31 6 0 0.199949 8.762395 14.899197 32 1 0 5.371541 7.890436 0.486881 33 1 0 4.806414 5.056119 3.485280 34 1 0 1.178994 6.322860 3.180972 35 1 0 -0.309109 10.017848 1.652474 36 1 0 2.573595 8.917126 6.600469 37 1 0 1.587634 4.614319 9.952389 38 1 0 1.232243 5.361423 12.011944 39 1 0 0.607895 6.207791 14.227304 40 1 0 0.597778 10.233234 12.699770 41 1 0 1.223540 9.373697 10.459460 42 1 0 4.670584 8.590711 4.963725 43 1 0 4.993752 6.926300 5.513232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072989 0.000000 3 F 5.681960 5.444855 0.000000 4 O 2.797192 4.947008 4.251576 0.000000 5 H 2.789129 4.453100 4.581612 0.966828 0.000000 6 N 6.827477 5.686285 5.638340 4.206745 4.800541 7 N 6.506899 5.418302 3.634710 4.011466 4.667919 8 N 5.299592 5.482320 3.727850 2.862997 3.648013 9 N 2.602873 7.635168 4.759546 4.206150 4.246621 10 N 9.351076 14.606491 11.594191 11.724290 11.629409 11 C 7.258564 5.517329 4.878730 4.605139 5.198626 12 C 5.556672 5.638325 5.000940 3.046902 3.766645 13 C 4.265224 5.830582 3.002456 2.352226 3.202649 14 C 3.334002 4.915932 2.865127 1.409320 1.951932 15 C 4.540548 3.622124 2.368988 2.466390 2.529282 16 C 5.043745 2.347599 3.636888 2.790217 2.492785 17 C 6.328683 1.345725 4.100065 4.177643 3.823401 18 C 7.066653 2.373120 3.634660 5.068783 4.829196 19 C 6.715719 3.614471 2.371492 4.879801 4.833143 20 C 5.556583 4.080909 1.368804 3.769566 3.885362 21 C 2.813266 5.813655 2.885445 2.395050 2.684260 22 C 1.774005 6.657086 4.197575 2.868007 2.974725 23 C 1.689809 8.394769 6.621690 4.438591 4.362988 24 C 2.561699 8.533362 6.084210 4.901950 4.865555 25 C 3.993457 9.757809 7.085820 6.361343 6.301571 26 C 4.683268 10.837162 8.440710 7.308844 7.218240 27 C 6.062040 12.012132 9.454293 8.649040 8.550592 28 C 6.767539 12.217163 9.307998 9.140214 9.057153 29 C 6.317634 11.277467 8.102612 8.409331 8.352801 30 C 5.008782 10.021144 6.901713 7.025542 6.984505 31 C 8.191832 13.525681 10.551286 10.564938 10.474644 32 H 8.305016 5.812787 5.452203 5.622442 6.155187 33 H 4.991547 6.022635 5.595553 2.745464 3.460478 34 H 4.751341 2.555206 4.535985 2.442793 1.990468 35 H 8.052971 2.598254 4.542426 6.110898 5.807801 36 H 3.761312 6.102665 2.215547 3.376329 3.647126 37 H 2.422586 9.160885 7.689567 5.210896 5.090599 38 H 4.394361 10.876263 8.826632 7.152889 7.050684 39 H 6.748551 12.870065 10.480700 9.432583 9.319337 40 H 7.152496 11.631927 8.233430 9.040701 8.995972 41 H 4.961950 9.348825 5.960577 6.595421 6.584855 42 H 4.930482 6.230804 2.336375 3.303940 4.065206 43 H 3.907600 6.725254 3.893580 2.531725 3.474548 6 7 8 9 10 6 N 0.000000 7 N 2.263553 0.000000 8 N 2.189884 1.352292 0.000000 9 N 8.016931 6.943561 6.035609 0.000000 10 N 15.569471 14.371672 13.535602 7.605061 0.000000 11 C 1.359522 1.320710 2.081505 8.021105 15.533269 12 C 1.320011 2.208202 1.347747 6.799613 14.320133 13 C 3.595787 2.431465 1.441295 4.676240 12.114883 14 C 4.354422 3.396447 2.485241 3.781260 11.377192 15 C 4.508377 3.317724 2.959131 4.649380 12.065930 16 C 4.489792 3.860731 3.568546 5.577064 12.913397 17 C 5.204717 4.488825 4.561754 6.616120 13.697424 18 C 5.913393 4.718415 5.059065 6.858129 13.671150 19 C 5.884854 4.247735 4.616262 6.143489 12.905669 20 C 5.219648 3.514901 3.596749 5.047253 12.118888 21 C 5.779391 4.611219 3.774365 2.380791 9.932977 22 C 6.748568 5.847771 4.853405 1.340700 8.902591 23 C 8.465691 7.978443 6.816286 2.306336 7.773019 24 C 8.875066 8.029173 7.004846 1.341090 6.860517 25 C 10.297029 9.337079 8.367902 2.437981 5.389118 26 C 11.287763 10.498742 9.449393 3.718117 4.831685 27 C 12.607277 11.721431 10.717298 4.859561 3.508412 28 C 13.020583 11.910140 11.022424 5.061260 2.592657 29 C 12.178736 10.905442 10.116743 4.216065 3.511305 30 C 10.810034 9.584376 8.766422 2.831084 4.833044 31 C 14.424456 13.261530 12.404463 6.459447 1.162652 32 H 2.151868 2.099508 3.123827 8.972032 16.451328 33 H 2.150281 3.234770 2.134698 6.586207 14.009378 34 H 4.296819 4.212550 3.686173 5.783700 13.143798 35 H 6.755859 5.623883 6.073465 7.774066 14.326758 36 H 6.289196 4.769162 4.187946 2.556098 9.727418 37 H 9.181355 8.875046 7.661292 3.343302 7.712033 38 H 11.129690 10.554503 9.419904 4.077394 5.630568 39 H 13.401443 12.623715 11.571777 5.823154 3.489459 40 H 12.680366 11.253907 10.571030 4.854085 3.494064 41 H 10.220815 8.842592 8.130158 2.467400 5.652276 42 H 4.205599 2.495230 2.051394 4.783574 11.990109 43 H 3.979110 3.229686 2.077370 4.561216 11.825164 11 12 13 14 15 11 C 0.000000 12 C 2.088473 0.000000 13 C 3.467125 2.520374 0.000000 14 C 4.331166 3.272429 1.549117 0.000000 15 C 4.197903 3.789734 2.563868 1.567421 0.000000 16 C 4.358855 3.986991 3.594607 2.568848 1.398653 17 C 4.864917 4.992663 4.740622 3.841945 2.402082 18 C 5.270599 5.754958 5.126466 4.372716 2.805302 19 C 5.095091 5.583044 4.443880 3.856607 2.414596 20 C 4.556070 4.672530 3.168094 2.589925 1.396036 21 C 5.683093 4.650523 2.497597 1.477222 2.430476 22 C 6.841274 5.524670 3.572915 2.570401 3.619794 23 C 8.828716 7.179052 5.635577 4.736564 5.850407 24 C 9.031663 7.607889 5.683449 4.795218 5.766251 25 C 10.394848 9.032509 7.002034 6.163817 7.040534 26 C 11.498903 9.996268 8.117822 7.299006 8.252674 27 C 12.765446 11.319560 9.353812 8.558501 9.447959 28 C 13.035321 11.764414 9.616889 8.842322 9.598542 29 C 12.078750 10.964339 8.701263 7.937400 8.584496 30 C 10.735894 9.594809 7.360906 6.564030 7.253811 31 C 14.408855 13.172209 10.989171 10.236799 10.952195 32 H 1.081661 3.132531 4.454503 5.288914 4.951179 33 H 3.148782 1.080261 2.851306 3.381473 4.183686 34 H 4.494816 3.750414 3.826497 2.794727 2.179437 35 H 6.070323 6.719921 6.202573 5.456330 3.889376 36 H 5.966365 5.261959 2.903301 2.194374 2.671379 37 H 9.652811 7.895158 6.547412 5.682497 6.812255 38 H 11.467601 9.827167 8.158113 7.345918 8.393520 39 H 13.630116 12.101297 10.232253 9.446277 10.381261 40 H 12.472375 11.507822 9.156003 8.430943 8.954096 41 H 10.035643 9.056820 6.729810 5.952074 6.514982 42 H 3.743189 3.334135 1.087998 2.176629 2.831225 43 H 4.104648 2.768882 1.092925 2.152785 3.496271 16 17 18 19 20 16 C 0.000000 17 C 1.387635 0.000000 18 C 2.433541 1.397694 0.000000 19 C 2.781995 2.382509 1.379462 0.000000 20 C 2.399008 2.735255 2.385181 1.366839 0.000000 21 C 3.549039 4.684177 4.985708 4.265417 2.995798 22 C 4.494890 5.665284 6.085543 5.477839 4.290647 23 C 6.438930 7.628328 8.226290 7.781860 6.662960 24 C 6.546791 7.629754 7.996375 7.385962 6.305047 25 C 7.851642 8.845038 9.090800 8.421014 7.417260 26 C 8.976464 10.006329 10.345246 9.743288 8.730768 27 C 10.201399 11.168124 11.415686 10.770941 9.814503 28 C 10.437025 11.301996 11.378803 10.643037 9.767872 29 C 9.493591 10.294129 10.256499 9.451494 8.618305 30 C 8.167669 9.025821 9.056939 8.269367 7.368082 31 C 11.796633 12.613475 12.628672 11.874173 11.051089 32 H 5.015351 5.263086 5.522666 5.419755 5.115246 33 H 4.314900 5.463057 6.371550 6.249570 5.256060 34 H 1.083464 2.129184 3.399072 3.863920 3.399685 35 H 3.399980 2.144648 1.089378 2.175097 3.388250 36 H 3.947992 4.864155 4.854723 3.899913 2.688009 37 H 7.295405 8.489668 9.166483 8.793416 7.691018 38 H 9.023222 10.121920 10.598948 10.083381 9.028225 39 H 11.084585 12.075711 12.383605 11.780368 10.812592 40 H 9.907486 10.609867 10.431633 9.564576 8.822311 41 H 7.499106 8.288700 8.206229 7.346851 6.484640 42 H 4.062351 5.021567 5.109930 4.182522 2.927010 43 H 4.459998 5.698343 6.168102 5.493182 4.181591 21 22 23 24 25 21 C 0.000000 22 C 1.384003 0.000000 23 C 3.797967 2.429418 0.000000 24 C 3.533100 2.226408 1.401147 0.000000 25 C 4.809955 3.607092 2.553199 1.471648 0.000000 26 C 6.029137 4.733864 3.021461 2.509178 1.401762 27 C 7.226942 5.990841 4.406305 3.778599 2.422361 28 C 7.420838 6.334955 5.219469 4.267889 2.796462 29 C 6.474855 5.549815 4.970382 3.758521 2.422621 30 C 5.108861 4.165189 3.794322 2.479450 1.402317 31 C 8.800568 7.749050 6.624212 5.697874 4.226467 32 H 6.612223 7.822513 9.867854 10.026168 11.369941 33 H 4.659730 5.285797 6.626819 7.228492 8.673316 34 H 3.877306 4.600066 6.248168 6.586054 7.955753 35 H 6.016134 7.072731 9.159577 8.896063 9.927504 36 H 1.085045 2.090082 4.464240 3.872801 4.928516 37 H 4.844347 3.492221 1.081492 2.236671 2.941917 38 H 6.213248 4.850229 2.716920 2.747618 2.167192 39 H 8.162717 6.880543 5.061128 4.655096 3.406086 40 H 6.954990 6.190841 5.915662 4.626630 3.406759 41 H 4.477033 3.774242 4.067342 2.668625 2.149015 42 H 2.700404 3.899088 6.110041 5.917106 7.110204 43 H 2.770756 3.490071 5.222981 5.392830 6.705945 26 27 28 29 30 26 C 0.000000 27 C 1.386052 0.000000 28 C 2.411207 1.401712 0.000000 29 C 2.791737 2.428945 1.402207 0.000000 30 C 2.417505 2.791158 2.410764 1.385369 0.000000 31 C 3.717763 2.451230 1.430006 2.453271 3.718366 32 H 12.505681 13.755901 13.977253 12.976927 11.648249 33 H 9.523312 10.874850 11.435815 10.745886 9.377174 34 H 8.965950 10.246538 10.622749 9.792583 8.446492 35 H 11.178323 12.201763 12.110172 10.970737 9.827045 36 H 6.256407 7.327572 7.315945 6.222423 4.923841 37 H 2.889520 4.223010 5.271129 5.307575 4.317420 38 H 1.084707 2.129810 3.386601 3.876314 3.408366 39 H 2.148140 1.084450 2.158266 3.410911 3.875594 40 H 3.876325 3.410851 2.158639 1.084602 2.148093 41 H 3.396406 3.875255 3.397228 2.146700 1.084162 42 H 8.310929 9.460910 9.573597 8.556492 7.270694 43 H 7.711744 8.962063 9.323883 8.516611 7.192507 31 32 33 34 35 31 C 0.000000 32 H 15.336900 0.000000 33 H 12.854318 4.164507 0.000000 34 H 12.009440 5.224258 3.854272 0.000000 35 H 13.315816 6.176914 7.358431 4.266579 0.000000 36 H 8.632903 6.801364 5.440336 4.513102 5.831314 37 H 6.603265 10.707322 7.237349 6.995583 10.083866 38 H 4.579134 12.504270 9.250508 8.883314 11.461967 39 H 2.672801 14.639769 11.590729 11.061684 13.171325 40 H 2.675652 13.320367 11.376377 10.307102 11.086549 41 H 4.597030 10.902215 8.950846 7.892147 8.962530 42 H 10.896313 4.585178 3.833743 4.529079 6.148044 43 H 10.698043 5.131909 2.765006 4.511757 7.251445 36 37 38 39 40 36 H 0.000000 37 H 5.542710 0.000000 38 H 6.612587 2.219512 0.000000 39 H 8.329051 4.666256 2.452340 0.000000 40 H 6.545034 6.332466 4.960866 4.305538 0.000000 41 H 4.113747 4.800142 4.302165 4.959701 2.479792 42 H 2.680082 7.085410 8.481030 10.392192 8.895618 43 H 3.317021 6.054173 7.670140 9.781976 9.050234 41 42 43 41 H 0.000000 42 H 6.534392 0.000000 43 H 6.683519 1.782319 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): 0.3151140 0.0583365 0.0551981 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 2801.3718366056 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-83015.chk" B after Tr= 0.001580 -0.000965 0.000592 Rot= 1.000000 0.000017 -0.000005 -0.000059 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 3.77D-15 for 1268. Iteration 1 A*A^-1 deviation from orthogonality is 3.13D-15 for 945 574. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1268. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3204 998. Error on total polarization charges = 0.00821 SCF Done: E(RAPF) = -1753.54017632 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 0.000011179 0.000009169 -0.000019902 2 9 -0.000006065 0.000003720 0.000003129 3 9 -0.000009767 -0.000002507 -0.000000689 4 8 0.000019453 0.000039736 -0.000012762 5 1 -0.000019500 -0.000005580 0.000014745 6 7 0.000002883 0.000008709 0.000000893 7 7 -0.000000494 0.000003187 0.000010228 8 7 -0.000001491 0.000013278 -0.000003592 9 7 -0.000008089 0.000000871 0.000002621 10 7 0.000000458 -0.000002192 -0.000008560 11 6 -0.000005351 -0.000022278 -0.000000796 12 6 -0.000000385 0.000000992 -0.000002148 13 6 0.000005730 0.000012180 -0.000007884 14 6 0.000013733 -0.000079181 0.000037712 15 6 -0.000022962 0.000062566 -0.000028416 16 6 -0.000011289 -0.000019683 0.000005492 17 6 0.000014000 0.000001597 0.000006796 18 6 -0.000002989 0.000005104 -0.000000715 19 6 -0.000013579 -0.000019579 -0.000015570 20 6 0.000022490 -0.000011114 0.000021681 21 6 0.000002451 0.000014032 -0.000019592 22 6 -0.000007136 -0.000011880 0.000000880 23 6 -0.000005829 0.000002062 0.000025461 24 6 0.000004963 -0.000006193 -0.000013728 25 6 0.000004350 -0.000003352 -0.000001511 26 6 -0.000006324 0.000007541 0.000011354 27 6 0.000005351 -0.000004047 -0.000013095 28 6 -0.000003055 0.000005915 0.000000801 29 6 0.000002442 -0.000011172 -0.000002990 30 6 0.000004398 0.000008009 0.000005836 31 6 0.000006234 0.000001581 0.000012895 32 1 -0.000001645 0.000001136 -0.000000429 33 1 -0.000000541 -0.000003717 -0.000006596 34 1 0.000002514 0.000001839 -0.000006022 35 1 0.000001118 0.000003923 0.000001152 36 1 0.000002724 0.000000053 0.000000980 37 1 0.000003693 -0.000000325 -0.000000630 38 1 -0.000001071 -0.000002244 -0.000000807 39 1 0.000001133 -0.000001193 0.000003411 40 1 0.000000582 0.000002758 0.000001539 41 1 0.000000895 -0.000001078 -0.000000137 42 1 -0.000003961 0.000001633 -0.000001114 43 1 -0.000001253 -0.000004275 0.000000079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079181 RMS 0.000013532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033923 RMS 0.000005808 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= -7.33D-08 DEPred=-6.15D-08 R= 1.19D+00 Trust test= 1.19D+00 RLast= 3.84D-03 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00148 0.00238 0.00883 0.01141 0.01181 Eigenvalues --- 0.01245 0.01474 0.01550 0.01705 0.01739 Eigenvalues --- 0.01785 0.01820 0.01987 0.02021 0.02061 Eigenvalues --- 0.02063 0.02074 0.02127 0.02133 0.02169 Eigenvalues --- 0.02172 0.02181 0.02199 0.02206 0.02228 Eigenvalues --- 0.02236 0.02284 0.02292 0.02339 0.02391 Eigenvalues --- 0.02479 0.02502 0.02516 0.03548 0.04431 Eigenvalues --- 0.05491 0.06268 0.06779 0.06942 0.07588 Eigenvalues --- 0.07829 0.08351 0.09500 0.12720 0.13559 Eigenvalues --- 0.15766 0.15960 0.15977 0.16000 0.16000 Eigenvalues --- 0.16001 0.16004 0.16015 0.16053 0.16069 Eigenvalues --- 0.16619 0.17563 0.20532 0.22036 0.22157 Eigenvalues --- 0.22857 0.23025 0.23546 0.23613 0.23745 Eigenvalues --- 0.23877 0.24022 0.24547 0.24938 0.24981 Eigenvalues --- 0.25007 0.25081 0.25264 0.25709 0.25856 Eigenvalues --- 0.27586 0.27966 0.31273 0.33152 0.34310 Eigenvalues --- 0.34408 0.34736 0.34951 0.35221 0.35310 Eigenvalues --- 0.35356 0.35370 0.35447 0.35526 0.35705 Eigenvalues --- 0.35817 0.35876 0.36276 0.36699 0.38847 Eigenvalues --- 0.39885 0.41133 0.41237 0.41730 0.42353 Eigenvalues --- 0.43646 0.44150 0.44504 0.45384 0.46057 Eigenvalues --- 0.46540 0.46607 0.46903 0.47209 0.48865 Eigenvalues --- 0.49370 0.50765 0.51443 0.52148 0.53149 Eigenvalues --- 0.53663 0.53696 0.54316 0.55847 0.56812 Eigenvalues --- 0.60001 0.66014 1.26267 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.41801566D-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: 2.54524 -1.34860 -0.19664 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00251478 RMS(Int)= 0.00000211 Iteration 2 RMS(Cart)= 0.00000355 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 3.35238 -0.00001 -0.00015 0.00001 -0.00014 3.35224 R2 3.19328 0.00002 -0.00008 0.00008 0.00001 3.19328 R3 2.54305 -0.00000 0.00005 -0.00002 0.00003 2.54308 R4 2.58666 -0.00001 -0.00003 -0.00005 -0.00008 2.58659 R5 1.82704 0.00002 0.00003 0.00001 0.00004 1.82708 R6 2.66323 -0.00003 -0.00013 -0.00003 -0.00017 2.66306 R7 2.56912 -0.00001 -0.00001 -0.00002 -0.00003 2.56909 R8 2.49446 -0.00001 0.00004 -0.00001 0.00004 2.49450 R9 2.55546 -0.00001 -0.00002 0.00000 -0.00002 2.55544 R10 2.49578 0.00001 0.00001 0.00001 0.00002 2.49580 R11 2.54687 0.00001 -0.00004 0.00002 -0.00003 2.54685 R12 2.72365 -0.00000 0.00004 -0.00000 0.00004 2.72369 R13 2.53356 0.00000 0.00002 -0.00002 -0.00000 2.53355 R14 2.53429 -0.00000 -0.00000 0.00003 0.00002 2.53432 R15 2.19709 -0.00001 -0.00001 -0.00000 -0.00001 2.19708 R16 2.04404 0.00000 0.00001 -0.00000 0.00001 2.04405 R17 2.04140 0.00000 0.00002 -0.00001 0.00001 2.04141 R18 2.92741 0.00000 -0.00003 0.00002 -0.00002 2.92739 R19 2.05602 0.00000 0.00002 -0.00001 0.00001 2.05603 R20 2.06533 0.00000 0.00003 -0.00001 0.00002 2.06535 R21 2.96200 0.00003 0.00006 0.00013 0.00019 2.96218 R22 2.79154 -0.00001 -0.00007 -0.00003 -0.00010 2.79145 R23 2.64307 0.00001 0.00007 -0.00002 0.00005 2.64312 R24 2.63813 -0.00002 -0.00000 -0.00003 -0.00003 2.63809 R25 2.62225 -0.00000 -0.00002 -0.00000 -0.00002 2.62223 R26 2.04745 -0.00000 0.00002 -0.00001 0.00001 2.04746 R27 2.64126 -0.00000 -0.00007 0.00004 -0.00003 2.64123 R28 2.60680 -0.00001 0.00004 -0.00006 -0.00002 2.60678 R29 2.05863 -0.00000 0.00002 -0.00001 0.00001 2.05864 R30 2.58295 0.00001 0.00009 -0.00003 0.00006 2.58301 R31 2.61539 0.00000 0.00003 0.00002 0.00005 2.61544 R32 2.05044 0.00000 0.00002 -0.00001 0.00001 2.05045 R33 2.64778 -0.00000 0.00007 -0.00005 0.00002 2.64780 R34 2.04372 -0.00000 0.00002 -0.00001 0.00001 2.04373 R35 2.78101 0.00001 -0.00004 0.00003 -0.00000 2.78101 R36 2.64895 0.00000 -0.00001 0.00002 0.00000 2.64895 R37 2.65000 0.00000 -0.00004 0.00002 -0.00001 2.64998 R38 2.61926 -0.00001 0.00002 -0.00002 -0.00000 2.61926 R39 2.04980 0.00000 0.00001 -0.00001 0.00000 2.04980 R40 2.64885 0.00000 -0.00004 0.00002 -0.00002 2.64883 R41 2.04931 0.00000 0.00001 0.00000 0.00001 2.04933 R42 2.64979 -0.00000 -0.00002 0.00000 -0.00002 2.64977 R43 2.70232 0.00000 0.00005 -0.00002 0.00003 2.70235 R44 2.61797 -0.00000 0.00004 -0.00002 0.00002 2.61799 R45 2.04960 0.00000 0.00000 0.00000 0.00001 2.04961 R46 2.04877 -0.00000 0.00001 -0.00001 0.00000 2.04877 A1 1.55404 -0.00000 0.00004 -0.00000 0.00004 1.55407 A2 1.90314 0.00000 0.00001 0.00002 0.00003 1.90317 A3 1.78729 -0.00000 -0.00004 0.00002 -0.00002 1.78727 A4 1.78512 -0.00000 -0.00006 0.00004 -0.00002 1.78510 A5 1.91530 -0.00000 0.00006 -0.00004 0.00001 1.91531 A6 2.11135 0.00000 0.00003 0.00001 0.00004 2.11139 A7 2.25600 -0.00000 -0.00009 0.00003 -0.00006 2.25593 A8 1.95891 -0.00000 0.00002 0.00000 0.00002 1.95893 A9 2.01126 0.00001 0.00006 -0.00003 0.00002 2.01129 A10 2.15098 -0.00000 -0.00004 0.00002 -0.00002 2.15097 A11 2.12091 -0.00000 -0.00001 0.00001 -0.00000 2.12091 A12 1.92579 0.00000 -0.00001 0.00001 0.00000 1.92580 A13 2.21569 -0.00001 -0.00002 -0.00003 -0.00004 2.21564 A14 2.14171 0.00001 0.00003 0.00002 0.00004 2.14175 A15 1.96119 0.00000 -0.00003 0.00004 0.00001 1.96119 A16 1.87759 0.00000 -0.00002 0.00001 -0.00001 1.87757 A17 1.90845 -0.00000 -0.00008 0.00003 -0.00005 1.90839 A18 1.92027 -0.00000 0.00007 -0.00004 0.00003 1.92030 A19 1.88305 -0.00000 0.00006 -0.00004 0.00002 1.88307 A20 1.91318 0.00000 -0.00000 0.00001 0.00000 1.91318 A21 1.83661 0.00000 0.00009 0.00003 0.00013 1.83674 A22 1.95113 0.00001 0.00009 -0.00006 0.00003 1.95115 A23 1.95687 -0.00000 0.00006 0.00005 0.00011 1.95698 A24 1.93214 -0.00001 -0.00000 -0.00003 -0.00004 1.93211 A25 1.94103 0.00000 0.00005 0.00005 0.00009 1.94113 A26 1.84820 -0.00001 -0.00028 -0.00003 -0.00031 1.84789 A27 2.09273 -0.00001 0.00005 -0.00011 -0.00005 2.09267 A28 2.12469 -0.00000 0.00000 0.00003 0.00003 2.12473 A29 2.06435 0.00001 -0.00006 0.00009 0.00003 2.06438 A30 2.07882 -0.00001 -0.00001 -0.00001 -0.00003 2.07880 A31 2.13466 0.00001 0.00017 -0.00005 0.00012 2.13478 A32 2.06792 0.00000 -0.00015 0.00006 -0.00010 2.06783 A33 2.06598 0.00000 -0.00001 0.00001 0.00000 2.06598 A34 2.09018 -0.00001 -0.00001 -0.00001 -0.00002 2.09017 A35 2.12551 0.00000 0.00002 -0.00001 0.00001 2.12552 A36 2.06229 -0.00001 0.00008 -0.00008 0.00000 2.06230 A37 2.07052 0.00001 -0.00005 0.00006 0.00002 2.07053 A38 2.14853 -0.00000 -0.00004 0.00001 -0.00003 2.14850 A39 2.10435 0.00001 -0.00015 0.00016 0.00001 2.10436 A40 2.05811 0.00001 -0.00006 0.00010 0.00004 2.05815 A41 2.09785 0.00001 -0.00004 0.00005 0.00001 2.09785 A42 2.12645 -0.00001 0.00010 -0.00014 -0.00004 2.12641 A43 2.23151 -0.00001 0.00006 -0.00003 0.00003 2.23154 A44 2.04218 0.00001 -0.00000 0.00002 0.00002 2.04219 A45 2.00947 0.00001 -0.00006 0.00001 -0.00005 2.00941 A46 1.96578 0.00000 0.00001 -0.00000 0.00000 1.96578 A47 2.19049 -0.00001 0.00003 -0.00002 0.00002 2.19050 A48 2.12570 0.00000 -0.00003 0.00002 -0.00001 2.12569 A49 1.94789 -0.00001 0.00000 -0.00002 -0.00002 1.94786 A50 2.09956 0.00000 -0.00007 0.00001 -0.00007 2.09950 A51 2.23570 0.00000 0.00007 0.00002 0.00009 2.23579 A52 1.99810 0.00000 -0.00006 0.00002 -0.00003 1.99807 A53 2.09611 -0.00000 -0.00004 -0.00001 -0.00005 2.09606 A54 2.18891 0.00000 0.00010 -0.00001 0.00008 2.18900 A55 2.12330 0.00000 0.00002 0.00001 0.00003 2.12333 A56 2.08094 0.00000 -0.00000 0.00001 0.00000 2.08094 A57 2.07895 -0.00000 -0.00002 -0.00001 -0.00003 2.07892 A58 2.10598 0.00000 0.00001 0.00001 0.00002 2.10599 A59 2.10762 -0.00000 0.00002 -0.00001 0.00001 2.10763 A60 2.06957 -0.00000 -0.00003 -0.00001 -0.00003 2.06954 A61 2.08998 0.00000 0.00001 -0.00000 0.00001 2.08999 A62 2.09987 0.00000 -0.00000 0.00000 0.00000 2.09987 A63 2.09333 -0.00000 -0.00001 -0.00000 -0.00001 2.09332 A64 2.09536 -0.00000 -0.00002 -0.00000 -0.00002 2.09534 A65 2.09277 0.00000 0.00001 0.00000 0.00002 2.09279 A66 2.09505 0.00000 0.00000 0.00000 0.00001 2.09506 A67 2.08958 0.00000 0.00001 0.00001 0.00001 2.08959 A68 2.09301 -0.00000 -0.00001 -0.00000 -0.00001 2.09299 A69 2.10060 -0.00000 0.00000 -0.00001 -0.00000 2.10060 A70 2.10651 -0.00000 0.00001 0.00000 0.00001 2.10652 A71 2.07778 -0.00000 0.00001 -0.00001 0.00001 2.07778 A72 2.09890 0.00000 -0.00002 0.00001 -0.00002 2.09888 A73 3.14101 0.00000 0.00000 0.00002 0.00002 3.14103 A74 3.14148 -0.00001 -0.00006 0.00003 -0.00004 3.14144 D1 -0.00594 0.00000 0.00010 -0.00002 0.00008 -0.00586 D2 3.08311 0.00000 0.00031 -0.00010 0.00020 3.08332 D3 -0.00013 -0.00000 -0.00003 0.00003 -0.00000 -0.00014 D4 3.13249 0.00000 0.00025 0.00004 0.00029 3.13278 D5 -2.88609 -0.00001 0.00110 -0.00067 0.00043 -2.88566 D6 -0.78771 -0.00001 0.00120 -0.00072 0.00048 -0.78723 D7 1.28475 -0.00001 0.00095 -0.00077 0.00017 1.28492 D8 0.00251 0.00000 -0.00011 0.00016 0.00006 0.00257 D9 3.13691 0.00000 -0.00003 0.00004 0.00001 3.13692 D10 -0.00477 -0.00000 0.00009 -0.00017 -0.00008 -0.00485 D11 3.13764 -0.00000 -0.00001 -0.00002 -0.00003 3.13762 D12 -0.00372 0.00000 -0.00002 -0.00002 -0.00004 -0.00376 D13 -3.11298 0.00000 0.00010 -0.00004 0.00006 -3.11292 D14 0.00073 -0.00000 0.00008 -0.00009 -0.00001 0.00072 D15 -3.13380 0.00000 0.00000 0.00003 0.00003 -3.13377 D16 0.00565 0.00000 -0.00004 0.00012 0.00008 0.00573 D17 -3.13672 0.00000 0.00004 -0.00001 0.00003 -3.13670 D18 3.11143 0.00000 -0.00018 0.00014 -0.00003 3.11140 D19 -0.03094 0.00000 -0.00009 0.00001 -0.00008 -0.03102 D20 1.78441 0.00000 -0.00022 0.00003 -0.00020 1.78421 D21 -0.33179 0.00000 -0.00028 0.00005 -0.00023 -0.33203 D22 -2.40835 -0.00000 -0.00021 0.00002 -0.00020 -2.40855 D23 -1.31788 -0.00000 -0.00008 0.00000 -0.00007 -1.31795 D24 2.84911 0.00000 -0.00013 0.00003 -0.00011 2.84900 D25 0.77255 -0.00000 -0.00007 -0.00000 -0.00007 0.77247 D26 0.01058 -0.00000 -0.00015 0.00001 -0.00014 0.01044 D27 -3.08069 -0.00000 -0.00035 0.00009 -0.00026 -3.08094 D28 -0.01090 0.00000 0.00013 0.00001 0.00014 -0.01076 D29 3.14140 0.00000 0.00001 -0.00001 -0.00000 3.14140 D30 1.13840 -0.00000 -0.00002 0.00000 -0.00001 1.13839 D31 -0.97247 -0.00001 -0.00018 0.00008 -0.00010 -0.97257 D32 -3.02209 0.00000 0.00014 0.00011 0.00025 -3.02184 D33 -3.05321 0.00000 -0.00002 0.00001 -0.00000 -3.05322 D34 1.11910 -0.00000 -0.00018 0.00009 -0.00009 1.11901 D35 -0.93052 0.00000 0.00014 0.00012 0.00026 -0.93026 D36 -0.96673 0.00000 0.00006 -0.00003 0.00003 -0.96670 D37 -3.07760 -0.00000 -0.00011 0.00005 -0.00006 -3.07765 D38 1.15596 0.00000 0.00022 0.00008 0.00029 1.15626 D39 -0.04791 -0.00000 0.00024 0.00009 0.00033 -0.04758 D40 -3.13139 -0.00000 0.00027 -0.00003 0.00023 -3.13116 D41 1.99361 0.00000 0.00041 0.00007 0.00049 1.99410 D42 -1.08986 0.00000 0.00044 -0.00005 0.00039 -1.08947 D43 -2.18381 -0.00000 0.00030 0.00009 0.00039 -2.18342 D44 1.01590 -0.00000 0.00032 -0.00003 0.00029 1.01619 D45 0.10696 -0.00000 -0.00117 0.00019 -0.00097 0.10599 D46 -3.02551 0.00000 -0.00078 0.00020 -0.00058 -3.02609 D47 -1.94402 -0.00001 -0.00135 0.00009 -0.00126 -1.94529 D48 1.20669 -0.00001 -0.00097 0.00009 -0.00087 1.20582 D49 2.23919 0.00000 -0.00120 0.00012 -0.00108 2.23811 D50 -0.89328 0.00000 -0.00082 0.00013 -0.00069 -0.89397 D51 -3.10855 0.00000 -0.00009 0.00002 -0.00007 -3.10861 D52 -0.03199 -0.00000 -0.00009 -0.00008 -0.00017 -0.03216 D53 -0.02308 0.00000 -0.00011 0.00014 0.00003 -0.02305 D54 3.05348 -0.00000 -0.00012 0.00004 -0.00007 3.05341 D55 0.05978 -0.00000 0.00034 -0.00024 0.00009 0.05987 D56 -3.12419 -0.00000 0.00027 -0.00003 0.00024 -3.12395 D57 -3.02461 -0.00000 0.00036 -0.00036 -0.00000 -3.02461 D58 0.07461 -0.00000 0.00029 -0.00015 0.00014 0.07475 D59 3.14128 0.00000 -0.00011 0.00007 -0.00003 3.14125 D60 -0.05969 -0.00000 -0.00013 -0.00004 -0.00017 -0.05986 D61 0.06222 0.00000 -0.00012 0.00017 0.00006 0.06227 D62 -3.13875 0.00000 -0.00014 0.00005 -0.00008 -3.13883 D63 -3.11014 -0.00000 0.00019 -0.00019 0.00000 -3.11013 D64 0.09463 -0.00000 0.00027 -0.00010 0.00017 0.09480 D65 0.09164 -0.00000 0.00021 -0.00007 0.00014 0.09178 D66 -2.98678 -0.00000 0.00029 0.00002 0.00030 -2.98647 D67 -0.03995 0.00000 -0.00003 0.00007 0.00004 -0.03992 D68 3.03544 0.00000 -0.00012 -0.00002 -0.00013 3.03531 D69 3.05549 0.00000 -0.00029 0.00026 -0.00003 3.05546 D70 -0.04277 0.00000 -0.00022 0.00004 -0.00018 -0.04295 D71 0.07831 0.00000 0.00033 0.00018 0.00051 0.07883 D72 -3.12034 0.00000 0.00056 0.00009 0.00065 -3.11970 D73 -3.07226 0.00000 -0.00005 0.00018 0.00013 -3.07213 D74 0.01227 0.00000 0.00018 0.00008 0.00026 0.01253 D75 0.00627 0.00000 -0.00005 -0.00003 -0.00008 0.00619 D76 3.13649 0.00000 0.00008 -0.00001 0.00007 3.13656 D77 -3.12549 -0.00000 -0.00035 -0.00004 -0.00040 -3.12588 D78 0.00473 -0.00000 -0.00023 -0.00002 -0.00025 0.00448 D79 -3.06567 -0.00001 -0.00273 -0.00030 -0.00303 -3.06870 D80 0.07554 -0.00001 -0.00264 -0.00031 -0.00294 0.07260 D81 0.08789 -0.00001 -0.00286 -0.00033 -0.00319 0.08471 D82 -3.05408 -0.00001 -0.00277 -0.00033 -0.00310 -3.05718 D83 -3.13881 0.00000 -0.00002 -0.00001 -0.00002 -3.13883 D84 0.00937 -0.00000 -0.00024 -0.00002 -0.00026 0.00911 D85 0.00316 -0.00000 -0.00011 -0.00000 -0.00011 0.00305 D86 -3.13184 -0.00000 -0.00033 -0.00002 -0.00035 -3.13219 D87 3.13912 -0.00000 0.00001 0.00001 0.00001 3.13913 D88 -0.00130 -0.00000 0.00000 -0.00000 0.00000 -0.00130 D89 -0.00284 0.00000 0.00009 0.00000 0.00010 -0.00275 D90 3.13992 0.00000 0.00009 -0.00000 0.00009 3.14001 D91 -0.00119 0.00000 0.00005 0.00000 0.00005 -0.00114 D92 -3.14054 -0.00000 -0.00003 -0.00000 -0.00003 -3.14057 D93 3.13395 0.00000 0.00026 0.00002 0.00029 3.13424 D94 -0.00540 0.00000 0.00019 0.00002 0.00020 -0.00520 D95 -0.00114 0.00000 0.00003 -0.00000 0.00002 -0.00112 D96 3.14139 0.00000 -0.00002 -0.00000 -0.00002 3.14137 D97 3.13822 0.00000 0.00010 0.00000 0.00011 3.13833 D98 -0.00243 0.00000 0.00006 0.00001 0.00007 -0.00237 D99 0.00146 -0.00000 -0.00004 0.00000 -0.00004 0.00142 D100 -3.14093 -0.00000 -0.00002 0.00000 -0.00002 -3.14095 D101 -3.14108 -0.00000 0.00001 -0.00000 0.00001 -3.14107 D102 -0.00028 -0.00000 0.00003 0.00000 0.00003 -0.00026 D103 0.00056 -0.00000 -0.00002 -0.00000 -0.00002 0.00053 D104 3.14096 0.00000 -0.00002 0.00000 -0.00002 3.14095 D105 -3.14023 -0.00000 -0.00004 -0.00000 -0.00004 -3.14028 D106 0.00017 -0.00000 -0.00004 0.00000 -0.00004 0.00013 Item Value Threshold Converged? Maximum Force 0.000034 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.014835 0.000006 NO RMS Displacement 0.002515 0.000004 NO Predicted change in Energy=-7.056813D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.183963 5.347926 7.721838 2 9 0 -0.343824 7.426077 1.453216 3 9 0 2.952747 10.166396 4.810235 4 8 0 2.718418 5.927381 5.037896 5 1 0 1.770266 5.743694 4.992486 6 7 0 5.178746 6.078740 1.628889 7 7 0 4.920104 8.142991 2.520906 8 7 0 4.750779 7.190896 3.466162 9 7 0 1.880067 7.719873 8.749520 10 7 0 -0.095540 9.159829 15.950912 11 6 0 5.174188 7.425291 1.441715 12 6 0 4.904303 5.970401 2.915521 13 6 0 4.413722 7.543748 4.822363 14 6 0 2.912934 7.319801 5.134158 15 6 0 2.012902 8.104700 4.118780 16 6 0 1.196357 7.404408 3.224829 17 6 0 0.436232 8.114741 2.306603 18 6 0 0.410142 9.512141 2.296725 19 6 0 1.250680 10.185091 3.159000 20 6 0 2.049279 9.497380 4.029416 21 6 0 2.561362 7.839571 6.471419 22 6 0 2.200767 7.117281 7.595610 23 6 0 1.749242 5.496397 9.348012 24 6 0 1.634641 6.839356 9.730852 25 6 0 1.266056 7.314929 11.073878 26 6 0 1.086760 6.428371 12.144769 27 6 0 0.736381 6.898560 13.400674 28 6 0 0.560467 8.274212 13.604153 29 6 0 0.739968 9.170047 12.540473 30 6 0 1.089808 8.689363 11.289141 31 6 0 0.198711 8.763030 14.898432 32 1 0 5.369579 7.891674 0.485520 33 1 0 4.808389 5.057038 3.484329 34 1 0 1.179048 6.321907 3.182456 35 1 0 -0.311793 10.016261 1.655297 36 1 0 2.575408 8.916799 6.600723 37 1 0 1.588086 4.614106 9.952352 38 1 0 1.224774 5.360915 12.010303 39 1 0 0.600045 6.207674 14.225377 40 1 0 0.603871 10.234113 12.700512 41 1 0 1.230196 9.374233 10.460495 42 1 0 4.671152 8.591469 4.962933 43 1 0 4.995616 6.927188 5.512118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071354 0.000000 3 F 5.682087 5.444842 0.000000 4 O 2.797312 4.947055 4.251586 0.000000 5 H 2.788753 4.452665 4.581678 0.966848 0.000000 6 N 6.828385 5.687263 5.637815 4.206834 4.800393 7 N 6.507577 5.418752 3.633963 4.011433 4.667635 8 N 5.300553 5.482905 3.727338 2.863094 3.647947 9 N 2.602808 7.633352 4.759631 4.206187 4.246486 10 N 9.351171 14.603107 11.593961 11.724376 11.629202 11 C 7.259259 5.518025 4.878051 4.605113 5.198310 12 C 5.557734 5.639164 5.000489 3.047034 3.766612 13 C 4.266194 5.830887 3.002146 2.352265 3.202654 14 C 3.334033 4.916005 2.865243 1.409232 1.951890 15 C 4.539944 3.622143 2.368967 2.466424 2.529147 16 C 5.042576 2.347603 3.636893 2.790250 2.492379 17 C 6.327290 1.345739 4.100038 4.177665 3.823020 18 C 7.065336 2.373107 3.634641 5.068793 4.828898 19 C 6.714810 3.614458 2.371488 4.879816 4.832976 20 C 5.556086 4.080938 1.368763 3.769573 3.885295 21 C 2.813231 5.813213 2.885625 2.395021 2.684358 22 C 1.773931 6.655772 4.197725 2.868052 2.974614 23 C 1.689813 8.392401 6.621838 4.438710 4.362592 24 C 2.561689 8.530992 6.084330 4.902051 4.865284 25 C 3.993472 9.755060 7.085832 6.361424 6.301296 26 C 4.683325 10.832880 8.440979 7.308963 7.217418 27 C 6.062107 12.007784 9.454453 8.649145 8.549870 28 C 6.767607 12.214022 9.307865 9.140302 9.056928 29 C 6.317671 11.275784 8.102203 8.409388 8.353055 30 C 5.008795 10.019811 6.901333 7.025595 6.984831 31 C 8.191926 13.522412 10.551108 10.565036 10.474443 32 H 8.305607 5.813450 5.451477 5.622387 6.154804 33 H 4.992866 6.023543 5.595263 2.745732 3.460668 34 H 4.750208 2.555113 4.536051 2.442943 1.989994 35 H 8.051401 2.598252 4.542399 6.110900 5.807463 36 H 3.761247 6.102540 2.215790 3.376315 3.647366 37 H 2.422551 9.158317 7.689707 5.210971 5.090131 38 H 4.394445 10.870947 8.827204 7.153063 7.049386 39 H 6.748628 12.864816 10.481011 9.432702 9.318314 40 H 7.152531 11.631202 8.232756 9.040737 8.996555 41 H 4.961961 9.349007 5.959878 6.595466 6.585713 42 H 4.931352 6.231070 2.335943 3.303960 4.065198 43 H 3.909261 6.725563 3.893382 2.531823 3.474702 6 7 8 9 10 6 N 0.000000 7 N 2.263564 0.000000 8 N 2.189890 1.352282 0.000000 9 N 8.017355 6.943810 6.036114 0.000000 10 N 15.570214 14.372047 13.536339 7.605034 0.000000 11 C 1.359505 1.320721 2.081491 8.021349 15.533688 12 C 1.320030 2.208194 1.347733 6.800162 14.321044 13 C 3.595801 2.431506 1.441316 4.676857 12.115683 14 C 4.354429 3.396390 2.485257 3.781231 11.377117 15 C 4.508507 3.317604 2.959209 4.648601 12.064750 16 C 4.490417 3.860998 3.568998 5.575768 12.911379 17 C 5.205385 4.489080 4.562169 6.614512 13.694604 18 C 5.913868 4.718537 5.059337 6.856491 13.668089 19 C 5.884986 4.247589 4.616303 6.142259 12.903352 20 C 5.219501 3.514486 3.596558 5.046539 12.117602 21 C 5.779388 4.611105 3.774374 2.380805 9.932925 22 C 6.748976 5.848034 4.853897 1.340699 8.902590 23 C 8.466728 7.979236 6.817383 2.306328 7.773174 24 C 8.875867 8.029761 7.005728 1.341102 6.860559 25 C 10.297821 9.337617 8.368752 2.437955 5.389162 26 C 11.289390 10.500152 9.451174 3.718202 4.831710 27 C 12.608792 11.722692 10.718926 4.859610 3.508439 28 C 13.021349 11.910584 11.023209 5.061234 2.592671 29 C 12.178736 10.905050 10.116658 4.215941 3.511306 30 C 10.809960 9.583926 8.766248 2.830918 4.833063 31 C 14.425218 13.261944 12.405229 6.459431 1.162647 32 H 2.151845 2.099520 3.123817 8.972175 16.451569 33 H 2.150279 3.234775 2.134713 6.586956 14.010607 34 H 4.297707 4.213015 3.686854 5.782554 13.141988 35 H 6.756536 5.624159 6.073842 7.772107 14.322879 36 H 6.288965 4.768783 4.187655 2.556064 9.727233 37 H 9.182485 8.875910 7.662450 3.343328 7.712387 38 H 11.132068 10.556708 9.422520 4.077597 5.630574 39 H 13.403456 12.625491 11.573937 5.823247 3.489488 40 H 12.679804 11.252868 10.570299 4.853907 3.494047 41 H 10.220009 8.841293 8.129093 2.467119 5.652276 42 H 4.205627 2.495317 2.051406 4.784149 11.990833 43 H 3.979054 3.229742 2.077360 4.562429 11.826790 11 12 13 14 15 11 C 0.000000 12 C 2.088456 0.000000 13 C 3.467149 2.520344 0.000000 14 C 4.331113 3.272428 1.549107 0.000000 15 C 4.197857 3.789890 2.563910 1.567520 0.000000 16 C 4.359252 3.987595 3.594853 2.568917 1.398679 17 C 4.865347 4.993259 4.740834 3.842012 2.402077 18 C 5.270875 5.755373 5.126604 4.372797 2.805283 19 C 5.095045 5.583177 4.443907 3.856712 2.414578 20 C 4.555744 4.672420 3.167970 2.590021 1.396018 21 C 5.682994 4.650546 2.497626 1.477170 2.430230 22 C 6.841530 5.525185 3.573506 2.570397 3.619204 23 C 8.829520 7.180253 5.636719 4.736617 5.849584 24 C 9.032248 7.608844 5.684428 4.795253 5.765373 25 C 10.395395 9.033459 7.002971 6.163805 7.039525 26 C 11.500273 9.998119 8.119752 7.299193 8.251323 27 C 12.766687 11.321285 9.355562 8.558628 9.446579 28 C 13.035796 11.765343 9.617743 8.842274 9.597427 29 C 12.078449 10.964448 8.701181 7.937172 8.583720 30 C 10.735541 9.594823 7.360711 6.563787 7.253139 31 C 14.409308 13.173136 10.990002 10.236745 10.951054 32 H 1.081665 3.132520 4.454540 5.288855 4.951085 33 H 3.148762 1.080265 2.851284 3.381535 4.183960 34 H 4.495418 3.751311 3.826918 2.794869 2.179533 35 H 6.070809 6.720476 6.202750 5.456394 3.889346 36 H 5.966039 5.261723 2.902970 2.194343 2.671322 37 H 9.653696 7.896443 6.548573 5.682517 6.811409 38 H 11.469725 9.829826 8.160922 7.346325 8.391999 39 H 13.631852 12.103544 10.234545 9.446509 10.379701 40 H 12.471479 11.507345 9.155231 8.430581 8.953541 41 H 10.034533 9.056035 6.728599 5.951652 6.514729 42 H 3.743259 3.334104 1.088003 2.176646 2.831224 43 H 4.104654 2.768772 1.092936 2.152803 3.496357 16 17 18 19 20 16 C 0.000000 17 C 1.387625 0.000000 18 C 2.433526 1.397679 0.000000 19 C 2.781993 2.382490 1.379450 0.000000 20 C 2.399036 2.735270 2.385206 1.366869 0.000000 21 C 3.548655 4.683759 4.985309 4.265147 2.995654 22 C 4.493886 5.664107 6.084396 5.477010 4.290171 23 C 6.437356 7.626347 8.224356 7.780507 6.662234 24 C 6.545205 7.627730 7.994336 7.384484 6.304236 25 C 7.849868 8.842704 9.088385 8.419225 7.416264 26 C 8.973850 10.002827 10.341732 9.740835 8.729503 27 C 10.198789 11.164569 11.412052 10.768365 9.813157 28 C 10.435098 11.299358 11.375983 10.640915 9.766693 29 C 9.492471 10.292621 10.254764 9.450036 8.617398 30 C 8.166737 9.024597 9.055521 8.268149 7.367299 31 C 11.794667 12.610744 12.625723 11.871948 11.049859 32 H 5.015678 5.263461 5.522897 5.419649 5.114869 33 H 4.315584 5.463730 6.372042 6.249805 5.256086 34 H 1.083468 2.129119 3.399019 3.863919 3.399746 35 H 3.399959 2.144649 1.089383 2.175074 3.388265 36 H 3.947882 4.864036 4.854607 3.899862 2.688030 37 H 7.293751 8.487561 9.164438 8.792005 7.690269 38 H 9.020046 10.117666 10.594806 10.080621 9.026889 39 H 11.081508 12.071492 12.379350 11.777431 10.811109 40 H 9.906908 10.609109 10.430606 9.563536 8.821558 41 H 7.499081 8.288707 8.206013 7.346410 6.484199 42 H 4.062551 5.021744 5.110040 4.182515 2.926832 43 H 4.460246 5.698561 6.168250 5.493236 4.181530 21 22 23 24 25 21 C 0.000000 22 C 1.384029 0.000000 23 C 3.797998 2.429414 0.000000 24 C 3.533149 2.226432 1.401156 0.000000 25 C 4.809957 3.607090 2.553260 1.471646 0.000000 26 C 6.029331 4.733968 3.021474 2.509199 1.401763 27 C 7.227076 5.990913 4.406361 3.778621 2.422375 28 C 7.420807 6.334956 5.219595 4.267918 2.796493 29 C 6.474648 5.549726 4.970528 3.758528 2.422630 30 C 5.108626 4.165075 3.794452 2.479442 1.402309 31 C 8.800536 7.749060 6.624364 5.697921 4.226516 32 H 6.612095 7.822688 9.868534 10.026630 11.370350 33 H 4.659863 5.286485 6.628288 7.229687 8.674528 34 H 3.877031 4.599180 6.246652 6.584588 7.954130 35 H 6.015648 7.071376 9.157231 8.893588 9.924538 36 H 1.085052 2.090077 4.464224 3.872792 4.928438 37 H 4.844356 3.492205 1.081497 2.236731 2.942102 38 H 6.213649 4.850454 2.716840 2.747668 2.167203 39 H 8.162947 6.880662 5.061152 4.655123 3.406102 40 H 6.954653 6.190698 5.915833 4.626634 3.406767 41 H 4.476597 3.774044 4.067510 2.668625 2.149013 42 H 2.700388 3.899618 6.111133 5.918053 7.111110 43 H 2.770973 3.491167 5.224958 5.394588 6.707691 26 27 28 29 30 26 C 0.000000 27 C 1.386052 0.000000 28 C 2.411206 1.401702 0.000000 29 C 2.791708 2.428912 1.402196 0.000000 30 C 2.417476 2.791139 2.410774 1.385380 0.000000 31 C 3.717784 2.451248 1.430024 2.453282 3.718395 32 H 12.506874 13.756963 13.977569 12.976496 11.647789 33 H 9.525455 10.876872 11.437040 10.746285 9.377458 34 H 8.963420 10.244045 10.621012 9.791689 8.445777 35 H 11.173984 12.197238 12.106639 10.968561 9.825278 36 H 6.256580 7.327663 7.315800 6.222026 4.923413 37 H 2.889564 4.223157 5.271435 5.307944 4.317755 38 H 1.084708 2.129791 3.386585 3.876287 3.408351 39 H 2.148145 1.084456 2.158255 3.410885 3.875581 40 H 3.876300 3.410821 2.158625 1.084606 2.148104 41 H 3.396389 3.875238 3.397229 2.146701 1.084163 42 H 8.312980 9.462761 9.574397 8.556172 7.270249 43 H 7.714922 8.964999 9.325558 8.516967 7.192676 31 32 33 34 35 31 C 0.000000 32 H 15.337183 0.000000 33 H 12.855553 4.164487 0.000000 34 H 12.007674 5.224767 3.855274 0.000000 35 H 13.312093 6.177397 7.359042 4.266505 0.000000 36 H 8.632746 6.801029 5.440209 4.513074 5.831121 37 H 6.603608 10.708084 7.238913 6.993954 10.081366 38 H 4.579135 12.506190 9.253479 8.880117 11.456851 39 H 2.672811 14.641311 11.593284 11.058679 13.166005 40 H 2.675648 13.319348 11.376207 10.306772 11.085245 41 H 4.597044 10.901037 8.950337 7.892348 8.962223 42 H 10.897078 4.585274 3.833706 4.529436 6.148188 43 H 10.699696 5.131937 2.764859 4.512192 7.251622 36 37 38 39 40 36 H 0.000000 37 H 5.542688 0.000000 38 H 6.613024 2.219208 0.000000 39 H 8.329272 4.666307 2.452313 0.000000 40 H 6.544440 6.332893 4.960843 4.305513 0.000000 41 H 4.112989 4.800532 4.302169 4.959690 2.479788 42 H 2.679616 7.086538 8.484070 10.394675 8.894447 43 H 3.316778 6.056177 7.674560 9.785684 9.049650 41 42 43 41 H 0.000000 42 H 6.532694 0.000000 43 H 6.682278 1.782333 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): 0.3150669 0.0583408 0.0552062 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 2801.3965645929 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-83015.chk" B after Tr= 0.003026 -0.001793 0.001080 Rot= 1.000000 0.000032 -0.000010 -0.000113 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= 37171200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2486. Iteration 1 A*A^-1 deviation from orthogonality is 3.34D-15 for 944 573. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1443. Iteration 1 A^-1*A deviation from orthogonality is 3.02D-15 for 1957 1841. Error on total polarization charges = 0.00821 SCF Done: E(RAPF) = -1753.54017641 A.U. after 8 cycles NFock= 8 Conv=0.55D-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 0.000010466 -0.000013310 -0.000020206 2 9 0.000001875 0.000007142 0.000010277 3 9 0.000002360 0.000005525 0.000008188 4 8 -0.000004727 0.000001987 -0.000018261 5 1 0.000003479 -0.000002299 0.000015006 6 7 -0.000011530 0.000003605 0.000018980 7 7 0.000003007 0.000001316 0.000001831 8 7 -0.000017380 0.000006778 0.000014557 9 7 -0.000004614 -0.000000742 -0.000004121 10 7 -0.000000668 0.000000726 0.000001372 11 6 0.000002904 -0.000004959 -0.000007218 12 6 0.000013215 -0.000012137 -0.000018829 13 6 0.000016364 0.000002786 -0.000012830 14 6 0.000023572 -0.000020012 0.000011294 15 6 -0.000022843 0.000025285 -0.000025877 16 6 -0.000004668 -0.000010870 0.000004374 17 6 -0.000000712 -0.000020183 -0.000002002 18 6 -0.000005188 0.000026865 0.000001739 19 6 0.000006063 -0.000024188 -0.000005844 20 6 -0.000011734 0.000000065 0.000003691 21 6 -0.000009061 0.000016181 0.000008060 22 6 -0.000006462 0.000011754 0.000005626 23 6 -0.000005533 0.000008849 0.000030044 24 6 0.000008841 -0.000013261 -0.000025351 25 6 0.000002320 -0.000010109 0.000003819 26 6 -0.000004937 0.000001201 0.000013053 27 6 0.000005530 -0.000015774 -0.000009390 28 6 -0.000005051 0.000012528 0.000013473 29 6 0.000004261 -0.000003847 -0.000012973 30 6 0.000000009 0.000020542 0.000012808 31 6 0.000009158 -0.000005889 -0.000009740 32 1 -0.000002724 0.000001803 0.000002590 33 1 -0.000000075 0.000000918 -0.000004569 34 1 0.000007157 0.000003222 0.000000089 35 1 0.000003766 0.000000464 0.000000672 36 1 0.000001748 -0.000002746 -0.000003517 37 1 0.000003154 0.000003463 -0.000001687 38 1 -0.000001177 0.000002682 0.000001406 39 1 0.000001849 0.000000203 -0.000000620 40 1 0.000001267 0.000000435 -0.000000121 41 1 0.000000458 -0.000002852 0.000001988 42 1 -0.000006704 -0.000003903 0.000000578 43 1 -0.000007036 0.000000754 -0.000002357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030044 RMS 0.000010349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019934 RMS 0.000005068 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= -8.95D-08 DEPred=-7.06D-08 R= 1.27D+00 Trust test= 1.27D+00 RLast= 6.84D-03 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00121 0.00236 0.00835 0.01015 0.01179 Eigenvalues --- 0.01214 0.01477 0.01553 0.01712 0.01759 Eigenvalues --- 0.01785 0.01827 0.01986 0.02020 0.02062 Eigenvalues --- 0.02063 0.02091 0.02127 0.02133 0.02168 Eigenvalues --- 0.02172 0.02178 0.02199 0.02205 0.02206 Eigenvalues --- 0.02248 0.02279 0.02304 0.02334 0.02418 Eigenvalues --- 0.02489 0.02515 0.02564 0.03428 0.04424 Eigenvalues --- 0.05495 0.06360 0.06787 0.06997 0.07565 Eigenvalues --- 0.07871 0.08347 0.09548 0.12468 0.13021 Eigenvalues --- 0.15780 0.15917 0.15973 0.15997 0.16000 Eigenvalues --- 0.16002 0.16004 0.16005 0.16076 0.16202 Eigenvalues --- 0.16450 0.17547 0.20560 0.22037 0.22118 Eigenvalues --- 0.22746 0.22968 0.23482 0.23594 0.23754 Eigenvalues --- 0.23857 0.24004 0.24699 0.24918 0.24982 Eigenvalues --- 0.25003 0.25071 0.25254 0.25764 0.25851 Eigenvalues --- 0.27721 0.28098 0.31193 0.33247 0.34303 Eigenvalues --- 0.34347 0.34569 0.34958 0.35174 0.35317 Eigenvalues --- 0.35355 0.35377 0.35449 0.35525 0.35709 Eigenvalues --- 0.35839 0.35883 0.36293 0.36420 0.38991 Eigenvalues --- 0.40031 0.41091 0.41475 0.41937 0.42354 Eigenvalues --- 0.43499 0.44443 0.44595 0.45386 0.46334 Eigenvalues --- 0.46566 0.46594 0.46864 0.47375 0.49116 Eigenvalues --- 0.49326 0.50525 0.51464 0.52111 0.53257 Eigenvalues --- 0.53738 0.54192 0.55061 0.56596 0.58849 Eigenvalues --- 0.60248 0.66752 1.26358 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-8.05514297D-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: 1.71093 -0.71093 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00163338 RMS(Int)= 0.00000098 Iteration 2 RMS(Cart)= 0.00000165 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 3.35224 0.00001 -0.00010 0.00005 -0.00005 3.35219 R2 3.19328 0.00002 0.00001 0.00005 0.00006 3.19334 R3 2.54308 -0.00001 0.00002 -0.00002 -0.00000 2.54308 R4 2.58659 0.00001 -0.00005 -0.00001 -0.00006 2.58653 R5 1.82708 -0.00000 0.00003 -0.00001 0.00002 1.82710 R6 2.66306 0.00000 -0.00012 0.00000 -0.00011 2.66295 R7 2.56909 -0.00000 -0.00002 0.00000 -0.00002 2.56907 R8 2.49450 -0.00002 0.00003 -0.00002 0.00000 2.49450 R9 2.55544 -0.00000 -0.00001 0.00001 -0.00001 2.55544 R10 2.49580 0.00000 0.00002 -0.00000 0.00001 2.49581 R11 2.54685 0.00001 -0.00002 0.00002 -0.00000 2.54685 R12 2.72369 -0.00001 0.00003 -0.00003 0.00000 2.72369 R13 2.53355 -0.00001 -0.00000 -0.00002 -0.00002 2.53353 R14 2.53432 -0.00000 0.00002 0.00001 0.00002 2.53434 R15 2.19708 0.00000 -0.00001 0.00000 -0.00000 2.19708 R16 2.04405 -0.00000 0.00001 -0.00000 0.00000 2.04405 R17 2.04141 -0.00000 0.00001 -0.00000 0.00000 2.04141 R18 2.92739 -0.00000 -0.00001 -0.00001 -0.00003 2.92736 R19 2.05603 -0.00001 0.00001 -0.00001 -0.00000 2.05602 R20 2.06535 -0.00000 0.00002 -0.00001 0.00001 2.06536 R21 2.96218 0.00002 0.00013 0.00006 0.00020 2.96238 R22 2.79145 0.00001 -0.00007 0.00002 -0.00005 2.79140 R23 2.64312 -0.00001 0.00003 -0.00002 0.00002 2.64314 R24 2.63809 -0.00001 -0.00002 -0.00001 -0.00004 2.63805 R25 2.62223 -0.00000 -0.00001 0.00000 -0.00001 2.62222 R26 2.04746 -0.00000 0.00001 -0.00001 -0.00000 2.04745 R27 2.64123 0.00002 -0.00002 0.00003 0.00001 2.64124 R28 2.60678 -0.00001 -0.00002 -0.00003 -0.00004 2.60674 R29 2.05864 -0.00000 0.00001 -0.00001 -0.00000 2.05863 R30 2.58301 -0.00001 0.00004 -0.00003 0.00001 2.58302 R31 2.61544 -0.00000 0.00003 0.00001 0.00004 2.61548 R32 2.05045 -0.00000 0.00001 -0.00001 -0.00000 2.05045 R33 2.64780 -0.00001 0.00001 -0.00004 -0.00003 2.64778 R34 2.04373 -0.00000 0.00001 -0.00001 -0.00000 2.04373 R35 2.78101 0.00001 -0.00000 0.00002 0.00002 2.78102 R36 2.64895 0.00000 0.00000 0.00000 0.00001 2.64895 R37 2.64998 0.00001 -0.00001 0.00001 0.00000 2.64998 R38 2.61926 -0.00001 -0.00000 -0.00001 -0.00001 2.61925 R39 2.04980 -0.00000 0.00000 -0.00001 -0.00000 2.04980 R40 2.64883 0.00001 -0.00001 0.00001 0.00000 2.64883 R41 2.04933 -0.00000 0.00001 -0.00000 0.00000 2.04933 R42 2.64977 0.00000 -0.00001 0.00001 -0.00001 2.64976 R43 2.70235 -0.00001 0.00002 -0.00002 0.00000 2.70236 R44 2.61799 -0.00001 0.00001 -0.00001 0.00000 2.61799 R45 2.04961 0.00000 0.00000 -0.00000 0.00000 2.04961 R46 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 A1 1.55407 -0.00001 0.00003 -0.00002 0.00001 1.55408 A2 1.90317 0.00000 0.00002 -0.00001 0.00002 1.90319 A3 1.78727 0.00001 -0.00002 0.00003 0.00001 1.78728 A4 1.78510 -0.00000 -0.00001 0.00001 -0.00000 1.78509 A5 1.91531 -0.00000 0.00001 -0.00000 0.00001 1.91532 A6 2.11139 -0.00000 0.00003 -0.00002 0.00001 2.11140 A7 2.25593 0.00001 -0.00004 0.00003 -0.00002 2.25592 A8 1.95893 -0.00000 0.00001 -0.00001 0.00001 1.95894 A9 2.01129 -0.00000 0.00002 -0.00002 -0.00000 2.01128 A10 2.15097 0.00000 -0.00001 0.00002 0.00001 2.15098 A11 2.12091 -0.00000 -0.00000 -0.00001 -0.00001 2.12090 A12 1.92580 -0.00000 0.00000 -0.00001 -0.00001 1.92578 A13 2.21564 -0.00000 -0.00003 0.00000 -0.00003 2.21561 A14 2.14175 0.00000 0.00003 0.00001 0.00004 2.14179 A15 1.96119 -0.00000 0.00001 0.00001 0.00002 1.96121 A16 1.87757 0.00000 -0.00001 0.00002 0.00001 1.87759 A17 1.90839 0.00000 -0.00004 0.00001 -0.00003 1.90836 A18 1.92030 -0.00000 0.00002 -0.00003 -0.00001 1.92030 A19 1.88307 -0.00000 0.00002 -0.00003 -0.00001 1.88306 A20 1.91318 0.00000 0.00000 0.00002 0.00002 1.91320 A21 1.83674 -0.00001 0.00009 -0.00005 0.00004 1.83678 A22 1.95115 0.00000 0.00002 -0.00003 -0.00001 1.95114 A23 1.95698 0.00000 0.00008 0.00004 0.00011 1.95710 A24 1.93211 0.00000 -0.00003 -0.00001 -0.00004 1.93207 A25 1.94113 0.00001 0.00007 0.00004 0.00011 1.94123 A26 1.84789 -0.00001 -0.00022 0.00001 -0.00021 1.84768 A27 2.09267 -0.00000 -0.00004 -0.00004 -0.00008 2.09260 A28 2.12473 -0.00001 0.00002 -0.00001 0.00001 2.12473 A29 2.06438 0.00001 0.00002 0.00005 0.00007 2.06444 A30 2.07880 -0.00001 -0.00002 -0.00000 -0.00002 2.07878 A31 2.13478 -0.00000 0.00008 -0.00006 0.00003 2.13481 A32 2.06783 0.00001 -0.00007 0.00005 -0.00001 2.06781 A33 2.06598 0.00000 0.00000 0.00001 0.00001 2.06599 A34 2.09017 -0.00000 -0.00001 -0.00000 -0.00001 2.09015 A35 2.12552 -0.00000 0.00001 -0.00001 -0.00000 2.12551 A36 2.06230 -0.00001 0.00000 -0.00004 -0.00004 2.06226 A37 2.07053 0.00001 0.00001 0.00003 0.00004 2.07057 A38 2.14850 0.00000 -0.00002 0.00002 -0.00001 2.14849 A39 2.10436 0.00001 0.00001 0.00009 0.00010 2.10446 A40 2.05815 0.00000 0.00003 0.00003 0.00006 2.05821 A41 2.09785 0.00000 0.00001 0.00003 0.00003 2.09788 A42 2.12641 -0.00001 -0.00003 -0.00007 -0.00010 2.12631 A43 2.23154 -0.00001 0.00002 -0.00001 0.00002 2.23156 A44 2.04219 0.00000 0.00001 -0.00001 0.00000 2.04220 A45 2.00941 0.00001 -0.00004 0.00002 -0.00002 2.00939 A46 1.96578 0.00000 0.00000 0.00000 0.00000 1.96578 A47 2.19050 -0.00001 0.00001 -0.00001 0.00000 2.19050 A48 2.12569 0.00000 -0.00001 0.00000 -0.00001 2.12568 A49 1.94786 -0.00000 -0.00002 -0.00001 -0.00002 1.94784 A50 2.09950 0.00000 -0.00005 0.00000 -0.00004 2.09945 A51 2.23579 0.00000 0.00006 0.00001 0.00007 2.23586 A52 1.99807 0.00001 -0.00002 0.00003 0.00000 1.99807 A53 2.09606 -0.00000 -0.00003 -0.00002 -0.00005 2.09601 A54 2.18900 -0.00001 0.00006 -0.00001 0.00005 2.18905 A55 2.12333 0.00000 0.00002 0.00001 0.00004 2.12336 A56 2.08094 -0.00000 0.00000 -0.00001 -0.00001 2.08093 A57 2.07892 -0.00000 -0.00002 -0.00001 -0.00003 2.07889 A58 2.10599 0.00000 0.00001 0.00001 0.00002 2.10601 A59 2.10763 0.00000 0.00001 -0.00000 0.00001 2.10764 A60 2.06954 -0.00000 -0.00002 -0.00001 -0.00003 2.06951 A61 2.08999 -0.00000 0.00001 0.00000 0.00001 2.09000 A62 2.09987 -0.00000 0.00000 0.00000 0.00000 2.09987 A63 2.09332 0.00000 -0.00001 -0.00000 -0.00001 2.09331 A64 2.09534 -0.00000 -0.00002 -0.00001 -0.00002 2.09532 A65 2.09279 -0.00000 0.00001 -0.00000 0.00001 2.09280 A66 2.09506 0.00000 0.00000 0.00001 0.00001 2.09507 A67 2.08959 0.00000 0.00001 0.00000 0.00001 2.08961 A68 2.09299 0.00000 -0.00001 -0.00000 -0.00001 2.09298 A69 2.10060 -0.00000 -0.00000 -0.00000 -0.00000 2.10059 A70 2.10652 0.00000 0.00001 0.00000 0.00001 2.10653 A71 2.07778 -0.00000 0.00000 -0.00001 -0.00001 2.07777 A72 2.09888 0.00000 -0.00001 0.00001 -0.00000 2.09888 A73 3.14103 0.00000 0.00001 0.00000 0.00002 3.14105 A74 3.14144 -0.00000 -0.00003 -0.00002 -0.00004 3.14140 D1 -0.00586 0.00000 0.00006 -0.00001 0.00004 -0.00581 D2 3.08332 -0.00000 0.00014 -0.00012 0.00002 3.08334 D3 -0.00014 -0.00000 -0.00000 0.00002 0.00002 -0.00012 D4 3.13278 0.00000 0.00021 0.00002 0.00023 3.13301 D5 -2.88566 -0.00001 0.00031 -0.00054 -0.00024 -2.88590 D6 -0.78723 -0.00001 0.00034 -0.00060 -0.00026 -0.78749 D7 1.28492 -0.00001 0.00012 -0.00058 -0.00046 1.28446 D8 0.00257 -0.00000 0.00004 -0.00010 -0.00006 0.00251 D9 3.13692 -0.00000 0.00001 -0.00006 -0.00005 3.13687 D10 -0.00485 0.00000 -0.00006 0.00019 0.00013 -0.00472 D11 3.13762 0.00000 -0.00002 0.00000 -0.00001 3.13760 D12 -0.00376 0.00000 -0.00003 0.00015 0.00012 -0.00364 D13 -3.11292 0.00000 0.00005 0.00003 0.00008 -3.11284 D14 0.00072 -0.00000 -0.00001 -0.00003 -0.00004 0.00068 D15 -3.13377 -0.00000 0.00002 -0.00007 -0.00005 -3.13381 D16 0.00573 -0.00000 0.00006 -0.00023 -0.00017 0.00556 D17 -3.13670 -0.00000 0.00002 -0.00005 -0.00003 -3.13673 D18 3.11140 -0.00000 -0.00002 -0.00010 -0.00012 3.11128 D19 -0.03102 0.00000 -0.00006 0.00008 0.00002 -0.03100 D20 1.78421 0.00000 -0.00014 0.00012 -0.00002 1.78419 D21 -0.33203 0.00000 -0.00016 0.00013 -0.00003 -0.33206 D22 -2.40855 -0.00000 -0.00014 0.00010 -0.00004 -2.40859 D23 -1.31795 -0.00000 -0.00005 -0.00002 -0.00007 -1.31802 D24 2.84900 0.00000 -0.00008 -0.00001 -0.00008 2.84892 D25 0.77247 -0.00000 -0.00005 -0.00004 -0.00009 0.77238 D26 0.01044 -0.00000 -0.00010 0.00000 -0.00010 0.01035 D27 -3.08094 0.00000 -0.00018 0.00010 -0.00008 -3.08102 D28 -0.01076 0.00000 0.00010 0.00002 0.00011 -0.01065 D29 3.14140 0.00000 -0.00000 -0.00000 -0.00000 3.14140 D30 1.13839 -0.00000 -0.00001 -0.00018 -0.00019 1.13820 D31 -0.97257 -0.00000 -0.00007 -0.00011 -0.00018 -0.97275 D32 -3.02184 0.00000 0.00018 -0.00014 0.00004 -3.02180 D33 -3.05322 0.00000 -0.00000 -0.00016 -0.00016 -3.05338 D34 1.11901 -0.00000 -0.00007 -0.00009 -0.00015 1.11886 D35 -0.93026 0.00000 0.00018 -0.00012 0.00006 -0.93020 D36 -0.96670 -0.00000 0.00002 -0.00017 -0.00015 -0.96685 D37 -3.07765 -0.00000 -0.00004 -0.00010 -0.00014 -3.07780 D38 1.15626 0.00000 0.00021 -0.00013 0.00007 1.15633 D39 -0.04758 -0.00000 0.00024 -0.00016 0.00008 -0.04750 D40 -3.13116 -0.00000 0.00017 -0.00006 0.00010 -3.13105 D41 1.99410 -0.00000 0.00035 -0.00024 0.00010 1.99420 D42 -1.08947 -0.00000 0.00027 -0.00015 0.00012 -1.08935 D43 -2.18342 -0.00000 0.00028 -0.00019 0.00008 -2.18334 D44 1.01619 -0.00000 0.00021 -0.00010 0.00011 1.01629 D45 0.10599 0.00000 -0.00069 0.00028 -0.00041 0.10558 D46 -3.02609 0.00000 -0.00041 0.00021 -0.00020 -3.02629 D47 -1.94529 0.00000 -0.00090 0.00029 -0.00061 -1.94589 D48 1.20582 0.00000 -0.00062 0.00022 -0.00040 1.20543 D49 2.23811 0.00000 -0.00077 0.00028 -0.00049 2.23761 D50 -0.89397 0.00000 -0.00049 0.00021 -0.00028 -0.89425 D51 -3.10861 0.00000 -0.00005 0.00012 0.00007 -3.10855 D52 -0.03216 -0.00000 -0.00012 0.00005 -0.00007 -0.03223 D53 -0.02305 0.00000 0.00002 0.00002 0.00005 -0.02300 D54 3.05341 -0.00000 -0.00005 -0.00004 -0.00009 3.05332 D55 0.05987 -0.00000 0.00007 -0.00004 0.00003 0.05990 D56 -3.12395 -0.00001 0.00017 -0.00028 -0.00011 -3.12406 D57 -3.02461 -0.00000 -0.00000 0.00005 0.00005 -3.02456 D58 0.07475 -0.00000 0.00010 -0.00018 -0.00008 0.07467 D59 3.14125 0.00000 -0.00002 0.00002 -0.00001 3.14124 D60 -0.05986 0.00000 -0.00012 0.00010 -0.00002 -0.05988 D61 0.06227 0.00000 0.00004 0.00008 0.00012 0.06240 D62 -3.13883 0.00000 -0.00006 0.00017 0.00011 -3.13872 D63 -3.11013 -0.00000 0.00000 0.00001 0.00001 -3.11013 D64 0.09480 -0.00000 0.00012 -0.00006 0.00006 0.09485 D65 0.09178 -0.00000 0.00010 -0.00009 0.00001 0.09179 D66 -2.98647 -0.00000 0.00022 -0.00015 0.00006 -2.98641 D67 -0.03992 -0.00000 0.00003 -0.00007 -0.00004 -0.03996 D68 3.03531 0.00000 -0.00009 -0.00000 -0.00010 3.03521 D69 3.05546 0.00000 -0.00002 -0.00003 -0.00006 3.05541 D70 -0.04295 0.00001 -0.00013 0.00021 0.00008 -0.04287 D71 0.07883 0.00000 0.00037 0.00009 0.00046 0.07929 D72 -3.11970 0.00000 0.00046 -0.00002 0.00044 -3.11926 D73 -3.07213 0.00000 0.00009 0.00016 0.00025 -3.07188 D74 0.01253 0.00000 0.00019 0.00005 0.00023 0.01276 D75 0.00619 0.00000 -0.00005 -0.00003 -0.00008 0.00611 D76 3.13656 0.00000 0.00005 -0.00001 0.00004 3.13660 D77 -3.12588 -0.00000 -0.00028 -0.00003 -0.00031 -3.12619 D78 0.00448 -0.00000 -0.00018 -0.00001 -0.00019 0.00429 D79 -3.06870 -0.00001 -0.00215 -0.00022 -0.00237 -3.07107 D80 0.07260 -0.00001 -0.00209 -0.00022 -0.00231 0.07030 D81 0.08471 -0.00001 -0.00226 -0.00023 -0.00250 0.08221 D82 -3.05718 -0.00001 -0.00220 -0.00024 -0.00244 -3.05962 D83 -3.13883 -0.00000 -0.00002 -0.00001 -0.00002 -3.13885 D84 0.00911 -0.00000 -0.00019 -0.00002 -0.00021 0.00890 D85 0.00305 -0.00000 -0.00008 -0.00001 -0.00008 0.00297 D86 -3.13219 -0.00000 -0.00025 -0.00002 -0.00027 -3.13246 D87 3.13913 0.00000 0.00001 0.00001 0.00002 3.13915 D88 -0.00130 -0.00000 0.00000 0.00000 0.00000 -0.00129 D89 -0.00275 0.00000 0.00007 0.00001 0.00008 -0.00267 D90 3.14001 0.00000 0.00006 0.00000 0.00006 3.14008 D91 -0.00114 0.00000 0.00004 -0.00000 0.00003 -0.00111 D92 -3.14057 -0.00000 -0.00002 -0.00000 -0.00003 -3.14060 D93 3.13424 0.00000 0.00020 0.00001 0.00022 3.13445 D94 -0.00520 0.00000 0.00014 0.00001 0.00015 -0.00504 D95 -0.00112 0.00000 0.00002 0.00001 0.00002 -0.00109 D96 3.14137 0.00000 -0.00001 0.00000 -0.00001 3.14137 D97 3.13833 0.00000 0.00008 0.00001 0.00009 3.13841 D98 -0.00237 0.00000 0.00005 0.00001 0.00005 -0.00232 D99 0.00142 -0.00000 -0.00003 -0.00000 -0.00003 0.00139 D100 -3.14095 -0.00000 -0.00001 -0.00000 -0.00001 -3.14096 D101 -3.14107 -0.00000 0.00000 -0.00000 0.00000 -3.14107 D102 -0.00026 -0.00000 0.00002 0.00000 0.00002 -0.00024 D103 0.00053 -0.00000 -0.00002 -0.00000 -0.00002 0.00051 D104 3.14095 0.00000 -0.00001 0.00000 -0.00001 3.14094 D105 -3.14028 -0.00000 -0.00003 -0.00001 -0.00004 -3.14032 D106 0.00013 -0.00000 -0.00003 0.00000 -0.00003 0.00011 Item Value Threshold Converged? Maximum Force 0.000020 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.010075 0.000006 NO RMS Displacement 0.001633 0.000004 NO Predicted change in Energy=-4.027611D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.185205 5.347798 7.722088 2 9 0 -0.344589 7.425123 1.454542 3 9 0 2.952521 10.166431 4.810246 4 8 0 2.719548 5.927304 5.037927 5 1 0 1.771421 5.743294 4.993084 6 7 0 5.178621 6.079279 1.628262 7 7 0 4.919567 8.143497 2.520218 8 7 0 4.750961 7.191413 3.465610 9 7 0 1.880519 7.719719 8.749523 10 7 0 -0.096647 9.160300 15.950324 11 6 0 5.173469 7.425800 1.440975 12 6 0 4.904842 5.970932 2.915037 13 6 0 4.414232 7.544223 4.821903 14 6 0 2.913657 7.319715 5.134251 15 6 0 2.012945 8.104473 4.119206 16 6 0 1.196252 7.403907 3.225592 17 6 0 0.435603 8.114005 2.307626 18 6 0 0.409132 9.511404 2.297720 19 6 0 1.249817 10.184549 3.159663 20 6 0 2.048926 9.497145 4.029864 21 6 0 2.562207 7.839433 6.471534 22 6 0 2.201575 7.117121 7.595728 23 6 0 1.750080 5.496266 9.348185 24 6 0 1.635026 6.839217 9.730867 25 6 0 1.266068 7.314886 11.073766 26 6 0 1.083927 6.428214 12.144086 27 6 0 0.733279 6.898525 13.399864 28 6 0 0.559911 8.274430 13.603814 29 6 0 0.742199 9.170372 12.540705 30 6 0 1.092293 8.689565 11.289491 31 6 0 0.197874 8.763380 14.897966 32 1 0 5.368265 7.892186 0.484658 33 1 0 4.809542 5.057558 3.483932 34 1 0 1.179296 6.321404 3.183174 35 1 0 -0.313197 10.015348 1.656602 36 1 0 2.576180 8.916661 6.600850 37 1 0 1.589242 4.613946 9.952567 38 1 0 1.219734 5.360525 12.009245 39 1 0 0.594714 6.207530 14.224107 40 1 0 0.608060 10.234636 12.701095 41 1 0 1.234816 9.374533 10.461291 42 1 0 4.671305 8.592049 4.962333 43 1 0 4.996604 6.927904 5.511476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.070875 0.000000 3 F 5.682149 5.444855 0.000000 4 O 2.797511 4.947024 4.251624 0.000000 5 H 2.788385 4.452789 4.581764 0.966858 0.000000 6 N 6.828639 5.687471 5.637850 4.206656 4.800409 7 N 6.507850 5.418769 3.633973 4.011290 4.667640 8 N 5.300908 5.483033 3.727354 2.863004 3.647998 9 N 2.602781 7.632473 4.759568 4.206265 4.246056 10 N 9.351251 14.601370 11.593578 11.724488 11.628702 11 C 7.259490 5.518074 4.878079 4.604920 5.198292 12 C 5.558098 5.639525 5.000559 3.046978 3.766752 13 C 4.266605 5.830925 3.002118 2.352243 3.202670 14 C 3.334067 4.916049 2.865358 1.409172 1.951854 15 C 4.539789 3.622142 2.368968 2.466455 2.529261 16 C 5.042230 2.347607 3.636915 2.790223 2.492485 17 C 6.326879 1.345737 4.100053 4.177632 3.823136 18 C 7.064970 2.373102 3.634649 5.068779 4.829024 19 C 6.714524 3.614415 2.371488 4.879766 4.833038 20 C 5.555913 4.080989 1.368731 3.769574 3.885383 21 C 2.813229 5.813031 2.885679 2.395040 2.684204 22 C 1.773905 6.655222 4.197751 2.868153 2.974254 23 C 1.689843 8.391527 6.621872 4.438917 4.362153 24 C 2.561684 8.529931 6.084296 4.902189 4.864796 25 C 3.993495 9.753760 7.085697 6.361551 6.300791 26 C 4.683394 10.830551 8.441037 7.309149 7.216549 27 C 6.062176 12.005408 9.454405 8.649307 8.549049 28 C 6.767678 12.212463 9.307582 9.140429 9.056438 29 C 6.317707 11.275195 8.101706 8.409463 8.352888 30 C 5.008816 10.019464 6.900883 7.025674 6.984731 31 C 8.192004 13.520757 10.550769 10.565157 10.473951 32 H 8.305791 5.813392 5.451488 5.622164 6.154749 33 H 4.993330 6.024023 5.595375 2.745803 3.460918 34 H 4.749894 2.555111 4.536069 2.442908 1.990125 35 H 8.050972 2.598284 4.542379 6.110892 5.807598 36 H 3.761225 6.102464 2.215811 3.376319 3.647301 37 H 2.422550 9.157448 7.689738 5.211159 5.089704 38 H 4.394543 10.867908 8.827506 7.153317 7.048218 39 H 6.748708 12.861828 10.481074 9.432886 9.317292 40 H 7.152558 11.631245 8.232050 9.040776 8.996610 41 H 4.961962 9.349665 5.959187 6.595505 6.585979 42 H 4.931745 6.231011 2.335814 3.303927 4.065178 43 H 3.909924 6.725644 3.893334 2.531883 3.474742 6 7 8 9 10 6 N 0.000000 7 N 2.263557 0.000000 8 N 2.189881 1.352278 0.000000 9 N 8.017536 6.944036 6.036413 0.000000 10 N 15.570568 14.372335 13.536761 7.604998 0.000000 11 C 1.359494 1.320727 2.081489 8.021520 15.533957 12 C 1.320032 2.208198 1.347733 6.800442 14.321510 13 C 3.595788 2.431511 1.441317 4.677253 12.116166 14 C 4.354388 3.396388 2.485259 3.781213 11.377044 15 C 4.508627 3.317640 2.959325 4.648162 12.064017 16 C 4.490587 3.861039 3.569135 5.575103 12.910279 17 C 5.205561 4.489097 4.562282 6.613719 13.693109 18 C 5.914024 4.718548 5.059427 6.855718 13.666480 19 C 5.885061 4.247570 4.616328 6.141637 12.902056 20 C 5.219626 3.514537 3.596634 5.046066 12.116696 21 C 5.779364 4.611127 3.774408 2.380812 9.932857 22 C 6.749116 5.848224 4.854150 1.340688 8.902566 23 C 8.467113 7.979637 6.817881 2.306329 7.773273 24 C 8.876192 8.030119 7.006179 1.341114 6.860594 25 C 10.298172 9.337978 8.369216 2.437939 5.389189 26 C 11.290298 10.501102 9.452278 3.718279 4.831718 27 C 12.609632 11.723551 10.719933 4.859649 3.508454 28 C 13.021713 11.910913 11.023657 5.061211 2.592670 29 C 12.178592 10.904817 10.116512 4.215831 3.511305 30 C 10.809765 9.583650 8.766039 2.830784 4.833067 31 C 14.425578 13.262250 12.405663 6.459402 1.162645 32 H 2.151843 2.099522 3.123815 8.972297 16.451753 33 H 2.150266 3.234791 2.134738 6.587315 14.011213 34 H 4.297788 4.212975 3.686934 5.781975 13.141060 35 H 6.756739 5.624187 6.073946 7.771218 14.320911 36 H 6.288884 4.768732 4.187587 2.556053 9.727077 37 H 9.182858 8.876294 7.662925 3.343349 7.712629 38 H 11.133472 10.558187 9.424193 4.077771 5.630564 39 H 13.404624 12.626691 11.575305 5.823322 3.489507 40 H 12.679300 11.252209 10.569723 4.853749 3.494037 41 H 10.219329 8.840445 8.128274 2.466878 5.652271 42 H 4.205640 2.495347 2.051416 4.784585 11.991339 43 H 3.979026 3.229741 2.077341 4.563102 11.827693 11 12 13 14 15 11 C 0.000000 12 C 2.088459 0.000000 13 C 3.467152 2.520333 0.000000 14 C 4.331084 3.272452 1.549093 0.000000 15 C 4.197908 3.790130 2.563951 1.567623 0.000000 16 C 4.359311 3.987919 3.594899 2.568959 1.398688 17 C 4.865396 4.993576 4.740858 3.842064 2.402066 18 C 5.270925 5.755643 5.126609 4.372877 2.805259 19 C 5.095059 5.583334 4.443860 3.856765 2.414499 20 C 4.555829 4.672608 3.167949 2.590102 1.395999 21 C 5.682984 4.650581 2.497684 1.477143 2.430099 22 C 6.841668 5.525420 3.573846 2.570404 3.618929 23 C 8.829874 7.180754 5.637292 4.736679 5.849279 24 C 9.032551 7.609281 5.684976 4.795275 5.764932 25 C 10.395708 9.033922 7.003522 6.163799 7.038975 26 C 11.501135 9.999192 8.121008 7.299348 8.250552 27 C 12.767471 11.322277 9.356695 8.558727 9.445764 28 C 13.036094 11.765819 9.618262 8.842235 9.596770 29 C 12.078232 10.964374 8.701040 7.936985 8.583274 30 C 10.735286 9.594685 7.360488 6.563600 7.252787 31 C 14.409590 13.173607 10.990499 10.236689 10.950357 32 H 1.081667 3.132526 4.454543 5.288812 4.951079 33 H 3.148761 1.080267 2.851305 3.381610 4.184283 34 H 4.495372 3.751589 3.826948 2.794876 2.179555 35 H 6.070894 6.720781 6.202756 5.456470 3.889319 36 H 5.965977 5.261673 2.902873 2.194320 2.671225 37 H 9.654035 7.896926 6.549107 5.682555 6.811123 38 H 11.471081 9.831441 8.162796 7.346655 8.391135 39 H 13.632962 12.104885 10.236059 9.446689 10.378766 40 H 12.470879 11.506887 9.154613 8.430284 8.953218 41 H 10.033775 9.055359 6.727660 5.951314 6.514643 42 H 3.743296 3.334099 1.088001 2.176629 2.831161 43 H 4.104652 2.768703 1.092939 2.152784 3.496420 16 17 18 19 20 16 C 0.000000 17 C 1.387619 0.000000 18 C 2.433526 1.397685 0.000000 19 C 2.781940 2.382449 1.379427 0.000000 20 C 2.399074 2.735323 2.385257 1.366876 0.000000 21 C 3.548473 4.683585 4.985172 4.265024 2.995533 22 C 4.493441 5.663608 6.083940 5.476644 4.289895 23 C 6.436767 7.625607 8.223656 7.779979 6.661898 24 C 6.544464 7.626809 7.993439 7.383791 6.303756 25 C 7.848989 8.841577 9.087244 8.418329 7.415637 26 C 8.972409 10.000908 10.339841 9.739478 8.728697 27 C 10.197331 11.162605 11.410074 10.766916 9.812270 28 C 10.434090 11.298011 11.374559 10.639776 9.765896 29 C 9.491991 10.292027 10.254071 9.449349 8.616771 30 C 8.166406 9.024213 9.055057 8.267642 7.366785 31 C 11.793611 12.609317 12.624198 11.870724 11.049003 32 H 5.015659 5.263418 5.522867 5.419612 5.114918 33 H 4.316012 5.464147 6.372397 6.250027 5.256327 34 H 1.083466 2.129104 3.399012 3.863861 3.399775 35 H 3.399969 2.144677 1.089382 2.175048 3.388293 36 H 3.947784 4.863960 4.854559 3.899814 2.687923 37 H 7.293183 8.486838 9.163756 8.791494 7.689951 38 H 9.018232 10.115232 10.592477 10.079048 9.026057 39 H 11.079733 12.069071 12.376943 11.775728 10.810129 40 H 9.906774 10.609007 10.430381 9.563122 8.821012 41 H 7.499346 8.289145 8.206361 7.346436 6.483908 42 H 4.062505 5.021669 5.109940 4.182374 2.926699 43 H 4.460328 5.698616 6.168273 5.493194 4.181504 21 22 23 24 25 21 C 0.000000 22 C 1.384053 0.000000 23 C 3.798039 2.429429 0.000000 24 C 3.533179 2.226439 1.401142 0.000000 25 C 4.809955 3.607081 2.553287 1.471655 0.000000 26 C 6.029485 4.734056 3.021481 2.509234 1.401766 27 C 7.227174 5.990966 4.406394 3.778650 2.422386 28 C 7.420770 6.334945 5.219682 4.267954 2.796520 29 C 6.474463 5.549632 4.970620 3.758539 2.422638 30 C 5.108432 4.164970 3.794537 2.479447 1.402311 31 C 8.800484 7.749043 6.624458 5.697958 4.226545 32 H 6.612067 7.822785 9.868830 10.026874 11.370598 33 H 4.659947 5.286791 6.628894 7.230218 8.675097 34 H 3.876876 4.598788 6.246119 6.583928 7.953362 35 H 6.015491 7.070857 9.156400 8.892533 9.923182 36 H 1.085052 2.090084 4.464234 3.872796 4.928392 37 H 4.844379 3.492209 1.081496 2.236756 2.942211 38 H 6.213973 4.850646 2.716787 2.747726 2.167209 39 H 8.163120 6.880753 5.061164 4.655156 3.406112 40 H 6.954360 6.190555 5.915942 4.626639 3.406775 41 H 4.476233 3.773855 4.067610 2.668616 2.149010 42 H 2.700447 3.899968 6.111721 5.918643 7.111708 43 H 2.771079 3.491718 5.225882 5.395492 6.708630 26 27 28 29 30 26 C 0.000000 27 C 1.386046 0.000000 28 C 2.411206 1.401702 0.000000 29 C 2.791687 2.428894 1.402192 0.000000 30 C 2.417460 2.791127 2.410780 1.385380 0.000000 31 C 3.717788 2.451256 1.430025 2.453286 3.718404 32 H 12.507638 13.757652 13.977791 12.976229 11.647496 33 H 9.526655 10.877995 11.437641 10.746332 9.377428 34 H 8.962055 10.242692 10.620155 9.791377 8.445598 35 H 11.171696 12.194831 12.104916 10.967750 9.824747 36 H 6.256728 7.327738 7.315689 6.221715 4.923093 37 H 2.889579 4.223248 5.271648 5.308197 4.317985 38 H 1.084706 2.129766 3.386571 3.876265 3.408342 39 H 2.148143 1.084459 2.158252 3.410869 3.875572 40 H 3.876281 3.410806 2.158616 1.084608 2.148104 41 H 3.396374 3.875225 3.397231 2.146699 1.084162 42 H 8.314387 9.464037 9.574949 8.555937 7.269922 43 H 7.716880 8.966797 9.326484 8.516964 7.192534 31 32 33 34 35 31 C 0.000000 32 H 15.337385 0.000000 33 H 12.856157 4.164485 0.000000 34 H 12.006781 5.224635 3.855703 0.000000 35 H 13.310235 6.177401 7.359435 4.266519 0.000000 36 H 8.632611 6.800963 5.440198 4.512998 5.831055 37 H 6.603839 10.708369 7.239499 6.993436 10.080548 38 H 4.579119 12.507426 9.255239 8.878313 11.454015 39 H 2.672815 14.642312 11.594764 11.056984 13.163053 40 H 2.675647 13.318707 11.375882 10.306819 11.085018 41 H 4.597048 10.900273 8.949775 7.892760 8.962674 42 H 10.897603 4.585317 3.833720 4.529389 6.148080 43 H 10.700606 5.131946 2.764801 4.512280 7.251645 36 37 38 39 40 36 H 0.000000 37 H 5.542689 0.000000 38 H 6.613379 2.218973 0.000000 39 H 8.329444 4.666331 2.452281 0.000000 40 H 6.543970 6.333189 4.960823 4.305500 0.000000 41 H 4.112409 4.800792 4.302168 4.959680 2.479783 42 H 2.679489 7.087090 8.486169 10.396393 8.893621 43 H 3.316676 6.057045 7.677396 9.788028 9.049001 41 42 43 41 H 0.000000 42 H 6.531483 0.000000 43 H 6.681145 1.782346 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): 0.3150421 0.0583432 0.0552099 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 2801.4044377543 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-83015.chk" B after Tr= 0.002195 -0.001222 0.000698 Rot= 1.000000 0.000021 -0.000006 -0.000081 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 3.33D-15 for 229. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 2624 2492. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 229. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2516 1729. Error on total polarization charges = 0.00821 SCF Done: E(RAPF) = -1753.54017646 A.U. after 8 cycles NFock= 8 Conv=0.45D-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 0.000005946 -0.000019638 -0.000011106 2 9 0.000003397 0.000005965 0.000010962 3 9 0.000009168 0.000011484 0.000016360 4 8 -0.000019769 -0.000021597 -0.000012605 5 1 0.000012725 -0.000001666 0.000011455 6 7 0.000004406 -0.000003725 0.000020385 7 7 -0.000008540 -0.000000639 -0.000004127 8 7 -0.000004200 0.000004436 0.000022538 9 7 -0.000003087 -0.000003230 -0.000007480 10 7 -0.000000122 0.000001710 0.000006037 11 6 0.000001144 0.000003887 -0.000004964 12 6 -0.000008113 -0.000010847 -0.000029779 13 6 0.000021523 -0.000001592 -0.000006502 14 6 0.000016616 0.000023056 -0.000010716 15 6 -0.000009524 -0.000007086 -0.000010131 16 6 -0.000003008 -0.000002785 0.000000591 17 6 -0.000004240 -0.000021812 -0.000008546 18 6 -0.000006462 0.000023407 0.000003648 19 6 0.000014287 -0.000011010 0.000007485 20 6 -0.000025390 0.000000766 -0.000024085 21 6 -0.000010900 0.000007074 0.000020320 22 6 -0.000000212 0.000021652 0.000003356 23 6 -0.000002362 0.000007496 0.000016803 24 6 0.000007921 -0.000009174 -0.000018656 25 6 0.000001251 -0.000009988 0.000006310 26 6 -0.000002422 -0.000003025 0.000007734 27 6 0.000004099 -0.000015105 -0.000003026 28 6 -0.000003372 0.000009862 0.000013914 29 6 0.000003933 0.000002365 -0.000013142 30 6 -0.000000830 0.000019494 0.000011967 31 6 0.000007460 -0.000007134 -0.000017028 32 1 -0.000002274 0.000000782 0.000003216 33 1 -0.000000480 0.000004202 -0.000002294 34 1 0.000006452 0.000002695 0.000006008 35 1 0.000002572 -0.000001624 -0.000000085 36 1 -0.000000864 -0.000002920 -0.000005178 37 1 0.000002647 0.000003484 -0.000001606 38 1 -0.000001166 0.000004119 0.000002586 39 1 0.000002195 0.000000470 -0.000002404 40 1 0.000001612 -0.000000901 -0.000000919 41 1 0.000000013 -0.000002523 0.000002796 42 1 -0.000004780 -0.000004200 0.000001489 43 1 -0.000007251 0.000003816 -0.000001584 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029779 RMS 0.000010204 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023952 RMS 0.000005239 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= -5.09D-08 DEPred=-4.03D-08 R= 1.26D+00 Trust test= 1.26D+00 RLast= 5.11D-03 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00084 0.00242 0.00669 0.00927 0.01180 Eigenvalues --- 0.01249 0.01483 0.01555 0.01715 0.01772 Eigenvalues --- 0.01787 0.01833 0.01985 0.02020 0.02062 Eigenvalues --- 0.02063 0.02087 0.02127 0.02133 0.02150 Eigenvalues --- 0.02169 0.02172 0.02187 0.02199 0.02206 Eigenvalues --- 0.02245 0.02286 0.02319 0.02333 0.02470 Eigenvalues --- 0.02483 0.02511 0.02897 0.03574 0.04442 Eigenvalues --- 0.05495 0.06379 0.06926 0.07108 0.07588 Eigenvalues --- 0.07896 0.08355 0.09522 0.12458 0.13134 Eigenvalues --- 0.15781 0.15892 0.15980 0.15994 0.16000 Eigenvalues --- 0.16003 0.16004 0.16005 0.16081 0.16325 Eigenvalues --- 0.16498 0.17556 0.20397 0.22035 0.22380 Eigenvalues --- 0.22944 0.23133 0.23463 0.23622 0.23774 Eigenvalues --- 0.23898 0.24009 0.24858 0.24922 0.24992 Eigenvalues --- 0.25042 0.25070 0.25308 0.25848 0.26003 Eigenvalues --- 0.27673 0.28091 0.31090 0.33099 0.34332 Eigenvalues --- 0.34339 0.34501 0.34960 0.35154 0.35317 Eigenvalues --- 0.35358 0.35389 0.35449 0.35521 0.35694 Eigenvalues --- 0.35829 0.35884 0.36310 0.36351 0.39120 Eigenvalues --- 0.40006 0.41105 0.41594 0.42291 0.42369 Eigenvalues --- 0.43604 0.44514 0.44830 0.45386 0.46415 Eigenvalues --- 0.46542 0.46651 0.46782 0.47653 0.49092 Eigenvalues --- 0.49276 0.50288 0.51511 0.52095 0.53275 Eigenvalues --- 0.53771 0.54247 0.55214 0.56662 0.59790 Eigenvalues --- 0.61911 0.67956 1.26556 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-6.73864865D-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: 1.69759 -0.48250 -0.21510 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00151520 RMS(Int)= 0.00000088 Iteration 2 RMS(Cart)= 0.00000148 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 3.35219 0.00002 -0.00006 0.00005 -0.00001 3.35218 R2 3.19334 0.00001 0.00004 0.00002 0.00006 3.19340 R3 2.54308 -0.00001 0.00000 -0.00002 -0.00001 2.54306 R4 2.58653 0.00002 -0.00006 0.00003 -0.00003 2.58649 R5 1.82710 -0.00001 0.00002 -0.00001 0.00001 1.82711 R6 2.66295 0.00002 -0.00012 0.00004 -0.00007 2.66288 R7 2.56907 0.00000 -0.00002 0.00001 -0.00001 2.56906 R8 2.49450 -0.00002 0.00001 -0.00002 -0.00001 2.49449 R9 2.55544 0.00000 -0.00001 0.00000 -0.00001 2.55543 R10 2.49581 -0.00000 0.00001 -0.00000 0.00001 2.49582 R11 2.54685 0.00001 -0.00001 0.00001 0.00001 2.54685 R12 2.72369 -0.00001 0.00001 -0.00002 -0.00001 2.72368 R13 2.53353 -0.00001 -0.00001 -0.00002 -0.00003 2.53350 R14 2.53434 -0.00000 0.00002 -0.00000 0.00002 2.53436 R15 2.19708 0.00001 -0.00000 0.00000 -0.00000 2.19708 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04141 -0.00000 0.00000 -0.00000 -0.00000 2.04141 R18 2.92736 -0.00000 -0.00002 -0.00001 -0.00003 2.92733 R19 2.05602 -0.00001 -0.00000 -0.00000 -0.00000 2.05602 R20 2.06536 -0.00001 0.00001 -0.00001 0.00000 2.06536 R21 2.96238 0.00000 0.00018 -0.00001 0.00017 2.96255 R22 2.79140 0.00001 -0.00006 0.00002 -0.00004 2.79136 R23 2.64314 -0.00001 0.00002 -0.00002 0.00000 2.64314 R24 2.63805 0.00000 -0.00003 0.00001 -0.00003 2.63803 R25 2.62222 0.00000 -0.00001 0.00000 -0.00001 2.62221 R26 2.04745 -0.00000 -0.00000 -0.00001 -0.00001 2.04745 R27 2.64124 0.00002 0.00000 0.00002 0.00003 2.64127 R28 2.60674 -0.00000 -0.00004 -0.00001 -0.00004 2.60670 R29 2.05863 -0.00000 -0.00000 -0.00000 -0.00000 2.05863 R30 2.58302 -0.00002 0.00002 -0.00003 -0.00001 2.58302 R31 2.61548 -0.00001 0.00004 -0.00001 0.00003 2.61551 R32 2.05045 -0.00000 0.00000 -0.00001 -0.00000 2.05045 R33 2.64778 -0.00001 -0.00001 -0.00002 -0.00003 2.64774 R34 2.04373 -0.00000 0.00000 -0.00000 -0.00000 2.04373 R35 2.78102 0.00001 0.00001 0.00001 0.00002 2.78105 R36 2.64895 0.00000 0.00000 0.00000 0.00000 2.64896 R37 2.64998 0.00001 -0.00000 0.00001 0.00001 2.65000 R38 2.61925 -0.00001 -0.00001 -0.00001 -0.00002 2.61923 R39 2.04980 -0.00000 -0.00000 -0.00000 -0.00001 2.04979 R40 2.64883 0.00001 -0.00000 0.00001 0.00001 2.64884 R41 2.04933 -0.00000 0.00001 -0.00000 0.00000 2.04933 R42 2.64976 0.00001 -0.00001 0.00001 -0.00000 2.64976 R43 2.70236 -0.00001 0.00001 -0.00002 -0.00001 2.70235 R44 2.61799 -0.00001 0.00000 -0.00001 -0.00001 2.61798 R45 2.04961 -0.00000 0.00000 -0.00000 0.00000 2.04962 R46 2.04877 -0.00000 -0.00000 -0.00000 -0.00000 2.04877 A1 1.55408 -0.00001 0.00002 -0.00002 -0.00000 1.55408 A2 1.90319 0.00001 0.00002 0.00001 0.00003 1.90322 A3 1.78728 0.00000 0.00000 0.00001 0.00001 1.78729 A4 1.78509 0.00000 -0.00001 0.00001 0.00000 1.78509 A5 1.91532 -0.00000 0.00001 -0.00001 -0.00000 1.91532 A6 2.11140 -0.00001 0.00002 -0.00002 -0.00000 2.11140 A7 2.25592 0.00001 -0.00003 0.00003 0.00001 2.25592 A8 1.95894 -0.00000 0.00001 -0.00001 0.00000 1.95894 A9 2.01128 -0.00000 0.00000 -0.00001 -0.00000 2.01128 A10 2.15098 0.00000 0.00000 0.00001 0.00001 2.15099 A11 2.12090 -0.00000 -0.00001 -0.00000 -0.00001 2.12089 A12 1.92578 0.00000 -0.00001 0.00000 -0.00000 1.92578 A13 2.21561 -0.00000 -0.00003 0.00001 -0.00002 2.21559 A14 2.14179 -0.00000 0.00004 -0.00001 0.00003 2.14182 A15 1.96121 -0.00001 0.00001 -0.00002 -0.00001 1.96120 A16 1.87759 0.00000 0.00001 0.00001 0.00002 1.87760 A17 1.90836 0.00001 -0.00003 0.00004 0.00000 1.90837 A18 1.92030 -0.00000 0.00000 -0.00002 -0.00001 1.92029 A19 1.88306 -0.00000 -0.00000 -0.00001 -0.00001 1.88305 A20 1.91320 -0.00000 0.00001 0.00000 0.00002 1.91321 A21 1.83678 -0.00000 0.00006 -0.00002 0.00003 1.83681 A22 1.95114 0.00000 -0.00000 -0.00000 -0.00001 1.95114 A23 1.95710 -0.00000 0.00010 -0.00003 0.00008 1.95717 A24 1.93207 0.00000 -0.00003 0.00000 -0.00003 1.93204 A25 1.94123 0.00000 0.00010 0.00000 0.00010 1.94133 A26 1.84768 -0.00000 -0.00021 0.00005 -0.00017 1.84751 A27 2.09260 -0.00000 -0.00007 -0.00000 -0.00007 2.09253 A28 2.12473 -0.00000 0.00001 -0.00001 -0.00000 2.12473 A29 2.06444 0.00001 0.00005 0.00001 0.00006 2.06451 A30 2.07878 -0.00000 -0.00002 -0.00000 -0.00002 2.07875 A31 2.13481 -0.00001 0.00004 -0.00005 -0.00001 2.13480 A32 2.06781 0.00001 -0.00003 0.00006 0.00002 2.06784 A33 2.06599 0.00000 0.00001 0.00001 0.00002 2.06601 A34 2.09015 0.00000 -0.00001 -0.00000 -0.00001 2.09014 A35 2.12551 -0.00000 0.00000 -0.00000 -0.00000 2.12551 A36 2.06226 -0.00000 -0.00002 -0.00001 -0.00003 2.06223 A37 2.07057 0.00000 0.00003 0.00000 0.00003 2.07061 A38 2.14849 0.00000 -0.00001 0.00001 -0.00000 2.14849 A39 2.10446 0.00000 0.00007 0.00002 0.00009 2.10455 A40 2.05821 -0.00000 0.00005 0.00000 0.00006 2.05827 A41 2.09788 -0.00000 0.00002 0.00001 0.00003 2.09791 A42 2.12631 0.00000 -0.00008 -0.00001 -0.00009 2.12622 A43 2.23156 -0.00001 0.00002 -0.00003 -0.00001 2.23155 A44 2.04220 0.00000 0.00000 -0.00000 0.00000 2.04220 A45 2.00939 0.00001 -0.00003 0.00003 0.00001 2.00940 A46 1.96578 0.00000 0.00000 0.00001 0.00001 1.96579 A47 2.19050 -0.00001 0.00000 -0.00002 -0.00002 2.19049 A48 2.12568 0.00000 -0.00001 0.00001 0.00000 2.12569 A49 1.94784 0.00000 -0.00002 0.00001 -0.00002 1.94782 A50 2.09945 -0.00000 -0.00004 -0.00000 -0.00005 2.09941 A51 2.23586 -0.00000 0.00007 -0.00000 0.00006 2.23592 A52 1.99807 0.00001 -0.00001 0.00001 0.00001 1.99808 A53 2.09601 0.00000 -0.00005 -0.00000 -0.00005 2.09597 A54 2.18905 -0.00001 0.00005 -0.00001 0.00004 2.18909 A55 2.12336 0.00000 0.00003 0.00000 0.00004 2.12340 A56 2.08093 -0.00000 -0.00000 -0.00001 -0.00001 2.08092 A57 2.07889 -0.00000 -0.00003 0.00000 -0.00003 2.07886 A58 2.10601 0.00000 0.00002 -0.00000 0.00002 2.10603 A59 2.10764 0.00000 0.00001 0.00001 0.00002 2.10766 A60 2.06951 -0.00000 -0.00003 -0.00001 -0.00003 2.06948 A61 2.09000 -0.00000 0.00001 -0.00000 0.00001 2.09001 A62 2.09987 -0.00000 0.00000 -0.00000 -0.00000 2.09987 A63 2.09331 0.00000 -0.00001 0.00000 -0.00000 2.09331 A64 2.09532 0.00000 -0.00002 0.00000 -0.00002 2.09531 A65 2.09280 -0.00000 0.00001 -0.00000 0.00001 2.09280 A66 2.09507 -0.00000 0.00001 0.00000 0.00001 2.09508 A67 2.08961 -0.00000 0.00001 -0.00000 0.00001 2.08962 A68 2.09298 0.00000 -0.00001 0.00000 -0.00001 2.09298 A69 2.10059 -0.00000 -0.00000 -0.00000 -0.00000 2.10059 A70 2.10653 0.00000 0.00001 0.00000 0.00001 2.10654 A71 2.07777 -0.00000 -0.00000 -0.00000 -0.00001 2.07777 A72 2.09888 -0.00000 -0.00001 0.00000 -0.00000 2.09888 A73 3.14105 -0.00000 0.00002 -0.00001 0.00001 3.14106 A74 3.14140 -0.00000 -0.00004 0.00003 -0.00001 3.14139 D1 -0.00581 0.00000 0.00005 -0.00000 0.00005 -0.00577 D2 3.08334 -0.00000 0.00006 -0.00006 0.00000 3.08334 D3 -0.00012 -0.00000 0.00001 -0.00001 0.00000 -0.00012 D4 3.13301 0.00000 0.00022 0.00001 0.00023 3.13324 D5 -2.88590 -0.00001 -0.00007 -0.00042 -0.00049 -2.88639 D6 -0.78749 -0.00001 -0.00008 -0.00043 -0.00051 -0.78800 D7 1.28446 -0.00001 -0.00028 -0.00039 -0.00068 1.28379 D8 0.00251 0.00000 -0.00003 0.00013 0.00010 0.00261 D9 3.13687 0.00000 -0.00003 0.00009 0.00006 3.13692 D10 -0.00472 -0.00001 0.00008 -0.00027 -0.00019 -0.00491 D11 3.13760 0.00000 -0.00002 0.00001 -0.00001 3.13760 D12 -0.00364 -0.00000 0.00008 -0.00022 -0.00015 -0.00379 D13 -3.11284 -0.00000 0.00007 -0.00017 -0.00010 -3.11294 D14 0.00068 0.00000 -0.00003 0.00006 0.00003 0.00071 D15 -3.13381 0.00000 -0.00003 0.00010 0.00007 -3.13374 D16 0.00556 0.00001 -0.00010 0.00032 0.00022 0.00578 D17 -3.13673 0.00000 -0.00001 0.00006 0.00005 -3.13668 D18 3.11128 0.00001 -0.00009 0.00026 0.00017 3.11145 D19 -0.03100 0.00000 -0.00001 -0.00000 -0.00001 -0.03101 D20 1.78419 0.00000 -0.00006 -0.00001 -0.00007 1.78412 D21 -0.33206 0.00000 -0.00007 0.00001 -0.00006 -0.33211 D22 -2.40859 -0.00000 -0.00007 -0.00002 -0.00009 -2.40868 D23 -1.31802 0.00000 -0.00006 0.00006 -0.00001 -1.31803 D24 2.84892 0.00000 -0.00008 0.00008 0.00000 2.84892 D25 0.77238 -0.00000 -0.00008 0.00005 -0.00003 0.77235 D26 0.01035 0.00000 -0.00010 0.00001 -0.00008 0.01026 D27 -3.08102 0.00000 -0.00011 0.00007 -0.00004 -3.08106 D28 -0.01065 -0.00000 0.00011 -0.00002 0.00009 -0.01056 D29 3.14140 -0.00000 -0.00000 -0.00002 -0.00002 3.14139 D30 1.13820 0.00000 -0.00013 0.00023 0.00010 1.13830 D31 -0.97275 0.00000 -0.00015 0.00025 0.00010 -0.97265 D32 -3.02180 -0.00000 0.00008 0.00019 0.00027 -3.02154 D33 -3.05338 0.00000 -0.00011 0.00022 0.00010 -3.05328 D34 1.11886 0.00000 -0.00013 0.00023 0.00010 1.11896 D35 -0.93020 0.00000 0.00010 0.00017 0.00027 -0.92993 D36 -0.96685 0.00000 -0.00010 0.00020 0.00011 -0.96674 D37 -3.07780 -0.00000 -0.00011 0.00022 0.00011 -3.07769 D38 1.15633 -0.00000 0.00011 0.00016 0.00027 1.15660 D39 -0.04750 -0.00000 0.00013 -0.00005 0.00007 -0.04743 D40 -3.13105 -0.00000 0.00012 0.00001 0.00013 -3.13092 D41 1.99420 -0.00000 0.00018 -0.00008 0.00009 1.99429 D42 -1.08935 -0.00000 0.00017 -0.00002 0.00015 -1.08920 D43 -2.18334 0.00000 0.00014 -0.00005 0.00009 -2.18324 D44 1.01629 0.00000 0.00014 0.00001 0.00015 1.01644 D45 0.10558 0.00000 -0.00050 0.00031 -0.00019 0.10539 D46 -3.02629 0.00000 -0.00026 0.00023 -0.00004 -3.02633 D47 -1.94589 0.00001 -0.00070 0.00035 -0.00035 -1.94624 D48 1.20543 0.00000 -0.00046 0.00027 -0.00019 1.20523 D49 2.23761 0.00000 -0.00058 0.00032 -0.00026 2.23735 D50 -0.89425 0.00000 -0.00035 0.00024 -0.00011 -0.89436 D51 -3.10855 0.00000 0.00003 0.00006 0.00009 -3.10845 D52 -0.03223 0.00000 -0.00009 0.00006 -0.00002 -0.03225 D53 -0.02300 0.00000 0.00004 -0.00000 0.00004 -0.02297 D54 3.05332 0.00000 -0.00008 0.00000 -0.00008 3.05324 D55 0.05990 -0.00000 0.00004 -0.00016 -0.00013 0.05978 D56 -3.12406 -0.00000 -0.00002 -0.00011 -0.00013 -3.12420 D57 -3.02456 -0.00000 0.00004 -0.00010 -0.00007 -3.02462 D58 0.07467 -0.00000 -0.00003 -0.00005 -0.00007 0.07459 D59 3.14124 0.00000 -0.00001 0.00004 0.00002 3.14126 D60 -0.05988 0.00000 -0.00005 0.00004 -0.00001 -0.05989 D61 0.06240 0.00000 0.00010 0.00003 0.00013 0.06253 D62 -3.13872 0.00000 0.00006 0.00003 0.00010 -3.13862 D63 -3.11013 -0.00000 0.00000 -0.00002 -0.00002 -3.11014 D64 0.09485 -0.00000 0.00008 -0.00008 -0.00000 0.09485 D65 0.09179 -0.00000 0.00004 -0.00002 0.00002 0.09181 D66 -2.98641 -0.00000 0.00011 -0.00008 0.00003 -2.98638 D67 -0.03996 -0.00000 -0.00002 -0.00003 -0.00005 -0.04001 D68 3.03521 0.00000 -0.00010 0.00003 -0.00006 3.03515 D69 3.05541 0.00000 -0.00004 0.00012 0.00008 3.05549 D70 -0.04287 0.00000 0.00002 0.00007 0.00008 -0.04278 D71 0.07929 0.00000 0.00043 -0.00002 0.00041 0.07970 D72 -3.11926 -0.00000 0.00045 -0.00008 0.00036 -3.11890 D73 -3.07188 0.00000 0.00020 0.00006 0.00026 -3.07161 D74 0.01276 0.00000 0.00022 -0.00000 0.00021 0.01298 D75 0.00611 0.00000 -0.00007 0.00002 -0.00005 0.00606 D76 3.13660 0.00000 0.00004 0.00001 0.00006 3.13666 D77 -3.12619 -0.00000 -0.00030 0.00000 -0.00030 -3.12650 D78 0.00429 -0.00000 -0.00019 -0.00001 -0.00019 0.00410 D79 -3.07107 -0.00000 -0.00230 -0.00009 -0.00239 -3.07346 D80 0.07030 -0.00000 -0.00224 -0.00009 -0.00233 0.06797 D81 0.08221 -0.00000 -0.00243 -0.00008 -0.00251 0.07970 D82 -3.05962 -0.00000 -0.00237 -0.00008 -0.00244 -3.06206 D83 -3.13885 -0.00000 -0.00002 -0.00000 -0.00002 -3.13888 D84 0.00890 -0.00000 -0.00020 -0.00001 -0.00021 0.00869 D85 0.00297 -0.00000 -0.00008 -0.00000 -0.00009 0.00288 D86 -3.13246 -0.00000 -0.00026 -0.00001 -0.00027 -3.13273 D87 3.13915 0.00000 0.00001 0.00001 0.00002 3.13917 D88 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D89 -0.00267 0.00000 0.00007 0.00001 0.00008 -0.00259 D90 3.14008 0.00000 0.00006 0.00000 0.00007 3.14014 D91 -0.00111 0.00000 0.00004 -0.00000 0.00003 -0.00107 D92 -3.14060 -0.00000 -0.00003 -0.00000 -0.00003 -3.14063 D93 3.13445 0.00000 0.00021 0.00001 0.00022 3.13467 D94 -0.00504 0.00000 0.00015 0.00000 0.00015 -0.00489 D95 -0.00109 0.00000 0.00002 0.00000 0.00003 -0.00107 D96 3.14137 0.00000 -0.00001 0.00000 -0.00001 3.14136 D97 3.13841 0.00000 0.00008 0.00001 0.00009 3.13850 D98 -0.00232 0.00000 0.00005 0.00000 0.00006 -0.00226 D99 0.00139 -0.00000 -0.00003 -0.00000 -0.00003 0.00136 D100 -3.14096 -0.00000 -0.00001 -0.00000 -0.00001 -3.14098 D101 -3.14107 -0.00000 0.00000 0.00000 0.00000 -3.14107 D102 -0.00024 0.00000 0.00002 0.00000 0.00002 -0.00022 D103 0.00051 -0.00000 -0.00002 -0.00000 -0.00002 0.00049 D104 3.14094 -0.00000 -0.00001 0.00000 -0.00001 3.14093 D105 -3.14032 -0.00000 -0.00004 -0.00000 -0.00004 -3.14036 D106 0.00011 -0.00000 -0.00003 -0.00000 -0.00003 0.00008 Item Value Threshold Converged? Maximum Force 0.000024 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.009428 0.000006 NO RMS Displacement 0.001515 0.000004 NO Predicted change in Energy=-3.288414D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.186491 5.347665 7.722409 2 9 0 -0.345169 7.424131 1.455552 3 9 0 2.952283 10.166362 4.810206 4 8 0 2.720378 5.927140 5.038053 5 1 0 1.772269 5.742841 4.993920 6 7 0 5.178575 6.080157 1.627588 7 7 0 4.918986 8.144177 2.519831 8 7 0 4.750988 7.191932 3.465165 9 7 0 1.880799 7.719581 8.749534 10 7 0 -0.097548 9.160762 15.949847 11 6 0 5.172891 7.426689 1.440445 12 6 0 4.905017 5.971559 2.914384 13 6 0 4.414585 7.544484 4.821600 14 6 0 2.914173 7.319558 5.134358 15 6 0 2.012948 8.104163 4.119512 16 6 0 1.196149 7.403339 3.226192 17 6 0 0.435148 8.113210 2.308349 18 6 0 0.408432 9.510618 2.298316 19 6 0 1.249235 10.183940 3.159969 20 6 0 2.048677 9.496823 4.030086 21 6 0 2.562773 7.839290 6.471628 22 6 0 2.202215 7.116973 7.595863 23 6 0 1.751028 5.496155 9.348447 24 6 0 1.635409 6.839096 9.730934 25 6 0 1.266116 7.314858 11.073721 26 6 0 1.081283 6.428083 12.143497 27 6 0 0.730402 6.898512 13.399156 28 6 0 0.559461 8.274659 13.603558 29 6 0 0.744380 9.170699 12.540987 30 6 0 1.094691 8.689771 11.289886 31 6 0 0.197180 8.763732 14.897590 32 1 0 5.367329 7.893261 0.484147 33 1 0 4.810141 5.058071 3.483166 34 1 0 1.179460 6.320832 3.183849 35 1 0 -0.314150 10.014406 1.657365 36 1 0 2.576575 8.916525 6.600880 37 1 0 1.590641 4.613815 9.952916 38 1 0 1.214974 5.360175 12.008300 39 1 0 0.589725 6.207418 14.222959 40 1 0 0.612107 10.235147 12.701712 41 1 0 1.239229 9.374821 10.462107 42 1 0 4.671419 8.592357 4.962098 43 1 0 4.997305 6.928212 5.510921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.070680 0.000000 3 F 5.682184 5.444881 0.000000 4 O 2.797606 4.947007 4.251670 0.000000 5 H 2.787902 4.453126 4.581891 0.966863 0.000000 6 N 6.829053 5.687496 5.637598 4.206830 4.800926 7 N 6.507982 5.418716 3.633589 4.011305 4.667907 8 N 5.301141 5.482999 3.727158 2.863049 3.648249 9 N 2.602772 7.631802 4.759529 4.206285 4.245458 10 N 9.351325 14.600062 11.593287 11.724516 11.628015 11 C 7.259752 5.518082 4.877725 4.605025 5.198727 12 C 5.558483 5.639380 5.000369 3.047063 3.767080 13 C 4.266745 5.830954 3.002116 2.352230 3.202724 14 C 3.334051 4.916082 2.865453 1.409134 1.951846 15 C 4.539744 3.622132 2.368982 2.466497 2.529497 16 C 5.042077 2.347608 3.636950 2.790210 2.492795 17 C 6.326729 1.345730 4.100084 4.177614 3.823458 18 C 7.064875 2.373098 3.634663 5.068783 4.829334 19 C 6.714452 3.614376 2.371490 4.879734 4.833249 20 C 5.555876 4.081027 1.368713 3.769591 3.885583 21 C 2.813225 5.812874 2.885707 2.395056 2.683955 22 C 1.773898 6.654843 4.197768 2.868203 2.973752 23 C 1.689874 8.391003 6.621894 4.439019 4.361561 24 C 2.561685 8.529180 6.084277 4.902240 4.864135 25 C 3.993523 9.752813 7.085609 6.361598 6.300112 26 C 4.683461 10.828622 8.441122 7.309235 7.215502 27 C 6.062242 12.003450 9.454399 8.649371 8.548044 28 C 6.767749 12.211298 9.307372 9.140475 9.055764 29 C 6.317750 11.274950 8.101307 8.409475 8.352544 30 C 5.008851 10.019439 6.900523 7.025696 6.984460 31 C 8.192075 13.519507 10.550511 10.565191 10.473269 32 H 8.306036 5.813463 5.451076 5.622281 6.155227 33 H 4.993855 6.023843 5.595294 2.745917 3.461207 34 H 4.749705 2.555147 4.536083 2.442845 1.990440 35 H 8.050867 2.598311 4.542366 6.110905 5.807927 36 H 3.761218 6.102314 2.215799 3.376320 3.647122 37 H 2.422547 9.156988 7.689754 5.211239 5.089139 38 H 4.394640 10.865287 8.827810 7.153463 7.046881 39 H 6.748776 12.859281 10.481166 9.432960 9.316083 40 H 7.152596 11.631608 8.231465 9.040764 8.996491 41 H 4.961979 9.350591 5.958614 6.595504 6.586082 42 H 4.931756 6.231114 2.335807 3.303893 4.065197 43 H 3.910176 6.725621 3.893422 2.531826 3.474658 6 7 8 9 10 6 N 0.000000 7 N 2.263551 0.000000 8 N 2.189878 1.352275 0.000000 9 N 8.017802 6.944066 6.036634 0.000000 10 N 15.570957 14.372348 13.537056 7.604957 0.000000 11 C 1.359487 1.320731 2.081491 8.021623 15.534069 12 C 1.320027 2.208197 1.347737 6.800769 14.322010 13 C 3.595782 2.431500 1.441310 4.677541 12.116500 14 C 4.354431 3.396324 2.485232 3.781187 11.376964 15 C 4.508601 3.317475 2.959256 4.647846 12.063475 16 C 4.490664 3.860997 3.569128 5.574590 12.909438 17 C 5.205463 4.488929 4.562176 6.613147 13.692027 18 C 5.913730 4.718191 5.059212 6.855209 13.665384 19 C 5.884636 4.247056 4.616008 6.141268 12.901228 20 C 5.219374 3.514142 3.596406 5.045786 12.116102 21 C 5.779419 4.611007 3.774410 2.380814 9.932786 22 C 6.749371 5.848255 4.854330 1.340672 8.902530 23 C 8.467633 7.979848 6.818242 2.306331 7.773356 24 C 8.876611 8.030263 7.006510 1.341125 6.860624 25 C 10.298604 9.338108 8.369562 2.437926 5.389207 26 C 11.291289 10.501804 9.453235 3.718357 4.831716 27 C 12.610542 11.724147 10.720792 4.859687 3.508462 28 C 13.022131 11.910981 11.023983 5.061185 2.592665 29 C 12.178499 10.904341 10.116273 4.215722 3.511305 30 C 10.809634 9.583150 8.765744 2.830657 4.833064 31 C 14.425977 13.262285 12.405969 6.459367 1.162645 32 H 2.151844 2.099519 3.123813 8.972329 16.451727 33 H 2.150250 3.234797 2.134757 6.587815 14.011981 34 H 4.297998 4.213023 3.686972 5.781455 13.140269 35 H 6.756422 5.623817 6.073724 7.770642 14.319591 36 H 6.288802 4.768477 4.187482 2.556069 9.726961 37 H 9.183383 8.876491 7.663249 3.343367 7.712839 38 H 11.134976 10.559423 9.425703 4.077950 5.630539 39 H 13.405861 12.627618 11.576507 5.823392 3.489517 40 H 12.678833 11.251314 10.569072 4.853593 3.494037 41 H 10.218708 8.839392 8.127402 2.466645 5.652264 42 H 4.205629 2.495360 2.051421 4.784764 11.991529 43 H 3.978987 3.229756 2.077340 4.563714 11.828481 11 12 13 14 15 11 C 0.000000 12 C 2.088458 0.000000 13 C 3.467148 2.520335 0.000000 14 C 4.331083 3.272437 1.549078 0.000000 15 C 4.197811 3.790040 2.563987 1.567714 0.000000 16 C 4.359348 3.987846 3.594937 2.568992 1.398690 17 C 4.865263 4.993363 4.740864 3.842106 2.402050 18 C 5.270557 5.755324 5.126588 4.372941 2.805234 19 C 5.094534 5.582939 4.443780 3.856801 2.414425 20 C 4.555481 4.672361 3.167908 2.590170 1.395985 21 C 5.682935 4.650646 2.497740 1.477123 2.430003 22 C 6.841784 5.525700 3.574056 2.570395 3.618754 23 C 8.830210 7.181283 5.637599 4.736692 5.849109 24 C 9.032788 7.609751 5.685328 4.795268 5.764633 25 C 10.395932 9.034425 7.003899 6.163777 7.038593 26 C 11.501904 10.000294 8.122033 7.299469 8.249945 27 C 12.768142 11.323299 9.357614 8.558798 9.445121 28 C 13.036261 11.766332 9.618623 8.842185 9.596292 29 C 12.077886 10.964347 8.700800 7.936806 8.583007 30 C 10.734923 9.594597 7.360169 6.563423 7.252613 31 C 14.409724 13.174111 10.990844 10.236620 10.949841 32 H 1.081666 3.132527 4.454533 5.288816 4.950983 33 H 3.148754 1.080267 2.851336 3.381634 4.184245 34 H 4.495539 3.751583 3.826955 2.794847 2.179550 35 H 6.070499 6.720448 6.202728 5.456534 3.889291 36 H 5.965783 5.261628 2.902864 2.194303 2.671104 37 H 9.654374 7.897436 6.549342 5.682542 6.810982 38 H 11.472365 9.833083 8.164396 7.346941 8.390424 39 H 13.633954 12.106248 10.237326 9.446830 10.377999 40 H 12.470137 11.506479 9.153943 8.430007 8.953078 41 H 10.032911 9.054741 6.726689 5.951005 6.514732 42 H 3.743300 3.334109 1.087999 2.176604 2.831211 43 H 4.104642 2.768702 1.092940 2.152763 3.496465 16 17 18 19 20 16 C 0.000000 17 C 1.387616 0.000000 18 C 2.433532 1.397699 0.000000 19 C 2.781897 2.382419 1.379405 0.000000 20 C 2.399109 2.735368 2.385293 1.366873 0.000000 21 C 3.548319 4.683451 4.985083 4.264956 2.995469 22 C 4.493127 5.663287 6.083683 5.476460 4.289758 23 C 6.436400 7.625188 8.223310 7.779742 6.661749 24 C 6.543927 7.626189 7.992891 7.383407 6.303489 25 C 7.848339 8.840793 9.086513 8.417802 7.415265 26 C 8.971212 9.999364 10.338392 9.738503 8.728141 27 C 10.196125 11.161033 11.408567 10.765880 9.811653 28 C 10.433325 11.297046 11.373605 10.639064 9.765388 29 C 9.491737 10.291783 10.253815 9.449076 8.616437 30 C 8.166293 9.024157 9.055002 8.267525 7.366553 31 C 11.792800 12.608283 12.623160 11.869943 11.048443 32 H 5.015733 5.263317 5.522473 5.419034 5.114543 33 H 4.315930 5.463940 6.372133 6.249724 5.256170 34 H 1.083463 2.129113 3.399028 3.863813 3.399791 35 H 3.399985 2.144709 1.089379 2.175026 3.388312 36 H 3.947635 4.863830 4.854467 3.899749 2.687825 37 H 7.292865 8.486479 9.163471 8.791301 7.689829 38 H 9.016667 10.113178 10.590584 10.077839 9.025453 39 H 11.078215 12.067057 12.375020 11.774440 10.809412 40 H 9.906852 10.609238 10.430584 9.563128 8.820768 41 H 7.499804 8.289872 8.207079 7.346835 6.483902 42 H 4.062589 5.021748 5.109990 4.182362 2.926684 43 H 4.460327 5.698593 6.168258 5.493156 4.181511 21 22 23 24 25 21 C 0.000000 22 C 1.384069 0.000000 23 C 3.798065 2.429439 0.000000 24 C 3.533195 2.226435 1.401126 0.000000 25 C 4.809949 3.607068 2.553310 1.471667 0.000000 26 C 6.029629 4.734135 3.021482 2.509272 1.401768 27 C 7.227261 5.991007 4.406419 3.778680 2.422392 28 C 7.420730 6.334925 5.219759 4.267988 2.796543 29 C 6.474283 5.549534 4.970707 3.758551 2.422648 30 C 5.108248 4.164866 3.794620 2.479456 1.402319 31 C 8.800424 7.749013 6.624537 5.697988 4.226563 32 H 6.611987 7.822856 9.869122 10.027042 11.370734 33 H 4.660122 5.287214 6.629601 7.230876 8.675812 34 H 3.876694 4.598449 6.245723 6.583374 7.952715 35 H 6.015393 7.070571 9.155998 8.891901 9.922327 36 H 1.085050 2.090101 4.464256 3.872821 4.928381 37 H 4.844388 3.492209 1.081494 2.236773 2.942304 38 H 6.214283 4.850834 2.716738 2.747793 2.167219 39 H 8.163275 6.880830 5.061165 4.655187 3.406117 40 H 6.954077 6.190408 5.916044 4.626644 3.406783 41 H 4.475886 3.773669 4.067706 2.668610 2.149010 42 H 2.700403 3.900057 6.111891 5.918875 7.111964 43 H 2.771274 3.492153 5.226442 5.396183 6.709397 26 27 28 29 30 26 C 0.000000 27 C 1.386038 0.000000 28 C 2.411207 1.401707 0.000000 29 C 2.791675 2.428885 1.402190 0.000000 30 C 2.417450 2.791117 2.410781 1.385376 0.000000 31 C 3.717785 2.451260 1.430021 2.453288 3.718404 32 H 12.508293 13.758201 13.977840 12.975782 11.647053 33 H 9.527992 10.879262 11.438402 10.746546 9.377562 34 H 8.960828 10.241478 10.619424 9.791174 8.445525 35 H 11.169956 12.193012 12.103778 10.967478 9.824711 36 H 6.256904 7.327843 7.315615 6.221448 4.922821 37 H 2.889577 4.223319 5.271840 5.308433 4.318202 38 H 1.084702 2.129735 3.386556 3.876249 3.408341 39 H 2.148135 1.084460 2.158255 3.410863 3.875563 40 H 3.876270 3.410800 2.158613 1.084610 2.148099 41 H 3.396364 3.875212 3.397227 2.146692 1.084160 42 H 8.315387 9.464918 9.575174 8.555448 7.269345 43 H 7.718576 8.968366 9.327279 8.516921 7.192351 31 32 33 34 35 31 C 0.000000 32 H 15.337389 0.000000 33 H 12.856920 4.164479 0.000000 34 H 12.006014 5.224861 3.855645 0.000000 35 H 13.308990 6.176966 7.359156 4.266558 0.000000 36 H 8.632511 6.800721 5.440278 4.512833 5.830950 37 H 6.604040 10.708675 7.240180 6.993086 10.080218 38 H 4.579094 12.508584 9.257127 8.876658 11.451722 39 H 2.672819 14.643174 11.596381 11.055433 13.160711 40 H 2.675651 13.317863 11.375728 10.306963 11.085319 41 H 4.597043 10.899355 8.949378 7.893255 8.963568 42 H 10.897807 4.585310 3.833753 4.529434 6.148121 43 H 10.701396 5.131930 2.764823 4.512218 7.251624 36 37 38 39 40 36 H 0.000000 37 H 5.542700 0.000000 38 H 6.613756 2.218734 0.000000 39 H 8.329641 4.666333 2.452238 0.000000 40 H 6.543550 6.333465 4.960809 4.305497 0.000000 41 H 4.111885 4.801036 4.302172 4.959668 2.479773 42 H 2.679378 7.087189 8.487813 10.397678 8.892604 43 H 3.316826 6.057483 7.679889 9.790092 9.048384 41 42 43 41 H 0.000000 42 H 6.530106 0.000000 43 H 6.680065 1.782354 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): 0.3150375 0.0583441 0.0552129 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 2801.4189933190 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-83015.chk" B after Tr= 0.002271 -0.001249 0.000702 Rot= 1.000000 0.000021 -0.000006 -0.000083 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= 37171200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1761. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 2622 2490. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1761. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3224 1010. Error on total polarization charges = 0.00821 SCF Done: E(RAPF) = -1753.54017649 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 -0.000001218 -0.000019267 0.000001536 2 9 0.000002534 0.000002481 0.000007699 3 9 0.000014459 0.000011961 0.000016039 4 8 -0.000023323 -0.000035412 -0.000011514 5 1 0.000016419 0.000000873 0.000005251 6 7 -0.000017199 -0.000009016 0.000010015 7 7 0.000006849 -0.000000965 -0.000004220 8 7 -0.000020761 -0.000001560 0.000013605 9 7 -0.000000901 -0.000006687 -0.000008052 10 7 -0.000000220 0.000001923 0.000007825 11 6 0.000005609 0.000011383 -0.000000502 12 6 0.000020633 -0.000007633 -0.000020148 13 6 0.000010875 -0.000004749 -0.000003018 14 6 0.000001795 0.000056207 -0.000020762 15 6 0.000007799 -0.000030665 0.000004761 16 6 0.000000091 0.000004705 -0.000003347 17 6 -0.000007552 -0.000015040 -0.000009932 18 6 -0.000005095 0.000011415 0.000001883 19 6 0.000017656 0.000004139 0.000015229 20 6 -0.000035701 -0.000000983 -0.000031623 21 6 -0.000010098 -0.000002023 0.000025548 22 6 0.000006796 0.000025694 -0.000000600 23 6 0.000003523 0.000003729 0.000003138 24 6 0.000002712 -0.000003243 -0.000007027 25 6 0.000000037 -0.000007169 0.000006313 26 6 0.000000461 -0.000005622 0.000001128 27 6 0.000001931 -0.000009821 0.000003774 28 6 -0.000001828 0.000004578 0.000010586 29 6 0.000002687 0.000006432 -0.000009345 30 6 0.000000060 0.000012908 0.000007979 31 6 0.000006661 -0.000006204 -0.000017392 32 1 -0.000003182 -0.000000116 0.000002264 33 1 -0.000000263 0.000005461 0.000000458 34 1 0.000004019 0.000001714 0.000009857 35 1 0.000000562 -0.000003155 -0.000000476 36 1 -0.000003307 -0.000002501 -0.000005537 37 1 0.000002142 0.000002827 -0.000000944 38 1 -0.000000813 0.000004623 0.000002963 39 1 0.000002273 0.000000754 -0.000002972 40 1 0.000001688 -0.000001974 -0.000001150 41 1 -0.000000196 -0.000001765 0.000002627 42 1 -0.000002181 -0.000003620 -0.000000035 43 1 -0.000006434 0.000005382 -0.000001881 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056207 RMS 0.000011458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035409 RMS 0.000005304 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= -3.31D-08 DEPred=-3.29D-08 R= 1.01D+00 Trust test= 1.01D+00 RLast= 5.13D-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 --- 0.00064 0.00245 0.00517 0.00912 0.01181 Eigenvalues --- 0.01301 0.01479 0.01558 0.01721 0.01782 Eigenvalues --- 0.01801 0.01848 0.01994 0.02020 0.02058 Eigenvalues --- 0.02063 0.02066 0.02127 0.02132 0.02169 Eigenvalues --- 0.02172 0.02185 0.02199 0.02200 0.02207 Eigenvalues --- 0.02258 0.02289 0.02321 0.02334 0.02464 Eigenvalues --- 0.02484 0.02509 0.03268 0.03963 0.04493 Eigenvalues --- 0.05499 0.06401 0.07023 0.07231 0.07599 Eigenvalues --- 0.07930 0.08361 0.09485 0.12571 0.13390 Eigenvalues --- 0.15775 0.15867 0.15978 0.15994 0.16001 Eigenvalues --- 0.16003 0.16004 0.16005 0.16079 0.16266 Eigenvalues --- 0.16687 0.17568 0.20227 0.22036 0.22452 Eigenvalues --- 0.22940 0.23368 0.23545 0.23700 0.23782 Eigenvalues --- 0.23935 0.24031 0.24786 0.24946 0.24997 Eigenvalues --- 0.25050 0.25171 0.25260 0.25845 0.26616 Eigenvalues --- 0.27428 0.28076 0.31244 0.32902 0.34310 Eigenvalues --- 0.34453 0.34535 0.34961 0.35162 0.35317 Eigenvalues --- 0.35360 0.35404 0.35448 0.35521 0.35682 Eigenvalues --- 0.35822 0.35885 0.36339 0.36422 0.39349 Eigenvalues --- 0.39986 0.41135 0.41617 0.42347 0.42493 Eigenvalues --- 0.43791 0.44529 0.45150 0.45395 0.46403 Eigenvalues --- 0.46474 0.46711 0.46771 0.47765 0.48893 Eigenvalues --- 0.49475 0.50080 0.51576 0.52085 0.53194 Eigenvalues --- 0.53799 0.54328 0.55271 0.56686 0.59874 Eigenvalues --- 0.60314 0.66567 1.26587 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-3.97231938D-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: 1.33465 -0.16525 -0.16941 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00059706 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35218 0.00002 -0.00001 0.00004 0.00003 3.35221 R2 3.19340 -0.00000 0.00003 0.00000 0.00003 3.19343 R3 2.54306 -0.00001 -0.00001 -0.00001 -0.00001 2.54305 R4 2.58649 0.00003 -0.00002 0.00004 0.00002 2.58651 R5 1.82711 -0.00002 0.00001 -0.00001 -0.00000 1.82710 R6 2.66288 0.00004 -0.00004 0.00005 0.00000 2.66288 R7 2.56906 0.00001 -0.00001 0.00001 -0.00000 2.56906 R8 2.49449 -0.00001 -0.00000 -0.00001 -0.00002 2.49447 R9 2.55543 0.00000 -0.00000 0.00000 -0.00000 2.55543 R10 2.49582 -0.00000 0.00000 -0.00000 -0.00000 2.49582 R11 2.54685 0.00001 0.00000 0.00001 0.00001 2.54687 R12 2.72368 -0.00000 -0.00000 -0.00001 -0.00001 2.72367 R13 2.53350 -0.00001 -0.00001 -0.00001 -0.00002 2.53348 R14 2.53436 0.00000 0.00001 -0.00000 0.00001 2.53437 R15 2.19708 0.00001 -0.00000 0.00000 0.00000 2.19708 R16 2.04405 -0.00000 0.00000 -0.00000 -0.00000 2.04405 R17 2.04141 -0.00000 0.00000 -0.00000 -0.00000 2.04140 R18 2.92733 -0.00000 -0.00001 0.00001 -0.00000 2.92733 R19 2.05602 -0.00000 -0.00000 -0.00000 -0.00001 2.05601 R20 2.06536 -0.00001 0.00000 -0.00001 -0.00001 2.06535 R21 2.96255 -0.00002 0.00009 -0.00004 0.00005 2.96260 R22 2.79136 0.00002 -0.00002 0.00003 0.00001 2.79137 R23 2.64314 -0.00001 0.00000 -0.00002 -0.00001 2.64313 R24 2.63803 0.00001 -0.00002 0.00001 -0.00001 2.63802 R25 2.62221 0.00000 -0.00000 0.00000 0.00000 2.62221 R26 2.04745 -0.00000 -0.00000 -0.00000 -0.00001 2.04744 R27 2.64127 0.00001 0.00001 0.00001 0.00002 2.64129 R28 2.60670 0.00001 -0.00002 0.00001 -0.00001 2.60669 R29 2.05863 -0.00000 -0.00000 -0.00000 -0.00000 2.05862 R30 2.58302 -0.00002 0.00000 -0.00002 -0.00002 2.58300 R31 2.61551 -0.00001 0.00002 -0.00001 0.00001 2.61552 R32 2.05045 -0.00000 -0.00000 -0.00001 -0.00001 2.05044 R33 2.64774 -0.00000 -0.00001 -0.00000 -0.00002 2.64773 R34 2.04373 -0.00000 -0.00000 -0.00000 -0.00001 2.04372 R35 2.78105 0.00001 0.00001 0.00001 0.00002 2.78107 R36 2.64896 0.00000 0.00000 0.00000 0.00000 2.64896 R37 2.65000 0.00001 0.00001 0.00001 0.00002 2.65001 R38 2.61923 -0.00000 -0.00001 -0.00000 -0.00001 2.61922 R39 2.04979 -0.00001 -0.00000 -0.00001 -0.00001 2.04978 R40 2.64884 0.00001 0.00000 0.00001 0.00001 2.64885 R41 2.04933 -0.00000 0.00000 -0.00000 -0.00000 2.04933 R42 2.64976 0.00001 -0.00000 0.00001 0.00000 2.64976 R43 2.70235 -0.00001 -0.00000 -0.00001 -0.00002 2.70233 R44 2.61798 -0.00001 -0.00000 -0.00001 -0.00001 2.61797 R45 2.04962 -0.00000 0.00000 -0.00000 -0.00000 2.04962 R46 2.04877 -0.00000 -0.00000 -0.00000 -0.00001 2.04876 A1 1.55408 -0.00000 0.00000 -0.00001 -0.00001 1.55407 A2 1.90322 0.00000 0.00001 0.00001 0.00002 1.90324 A3 1.78729 0.00000 0.00001 -0.00000 0.00000 1.78730 A4 1.78509 0.00000 -0.00000 0.00001 0.00001 1.78510 A5 1.91532 -0.00000 0.00000 -0.00001 -0.00001 1.91531 A6 2.11140 -0.00000 0.00000 -0.00001 -0.00001 2.11139 A7 2.25592 0.00001 -0.00000 0.00003 0.00002 2.25594 A8 1.95894 0.00000 0.00000 0.00001 0.00001 1.95895 A9 2.01128 -0.00000 -0.00000 -0.00000 -0.00000 2.01127 A10 2.15099 0.00000 0.00001 0.00000 0.00001 2.15100 A11 2.12089 -0.00000 -0.00000 -0.00000 -0.00001 2.12089 A12 1.92578 0.00000 -0.00000 0.00001 0.00000 1.92578 A13 2.21559 0.00000 -0.00001 0.00001 -0.00000 2.21559 A14 2.14182 -0.00000 0.00002 -0.00002 -0.00000 2.14182 A15 1.96120 0.00000 -0.00000 0.00001 0.00001 1.96121 A16 1.87760 0.00000 0.00001 0.00001 0.00002 1.87762 A17 1.90837 0.00000 -0.00000 0.00001 0.00000 1.90837 A18 1.92029 -0.00000 -0.00001 -0.00000 -0.00001 1.92028 A19 1.88305 -0.00000 -0.00001 -0.00003 -0.00003 1.88302 A20 1.91321 0.00000 0.00001 0.00000 0.00001 1.91322 A21 1.83681 -0.00000 0.00002 -0.00004 -0.00002 1.83679 A22 1.95114 -0.00000 -0.00000 -0.00002 -0.00002 1.95112 A23 1.95717 0.00000 0.00005 -0.00001 0.00003 1.95721 A24 1.93204 0.00000 -0.00002 0.00002 -0.00000 1.93204 A25 1.94133 -0.00000 0.00005 -0.00001 0.00004 1.94137 A26 1.84751 0.00000 -0.00009 0.00006 -0.00003 1.84748 A27 2.09253 0.00000 -0.00003 0.00000 -0.00003 2.09250 A28 2.12473 -0.00000 0.00000 -0.00000 -0.00000 2.12473 A29 2.06451 -0.00000 0.00003 -0.00000 0.00003 2.06454 A30 2.07875 0.00000 -0.00001 -0.00000 -0.00001 2.07874 A31 2.13480 -0.00001 0.00000 -0.00005 -0.00005 2.13475 A32 2.06784 0.00001 0.00001 0.00006 0.00006 2.06790 A33 2.06601 -0.00000 0.00001 0.00000 0.00001 2.06602 A34 2.09014 0.00000 -0.00001 -0.00000 -0.00001 2.09013 A35 2.12551 -0.00000 -0.00000 -0.00000 -0.00000 2.12551 A36 2.06223 0.00000 -0.00002 0.00001 -0.00001 2.06222 A37 2.07061 -0.00000 0.00002 -0.00001 0.00001 2.07061 A38 2.14849 0.00000 -0.00000 0.00000 0.00000 2.14849 A39 2.10455 -0.00001 0.00004 -0.00003 0.00002 2.10456 A40 2.05827 -0.00001 0.00003 -0.00002 0.00001 2.05828 A41 2.09791 -0.00000 0.00002 -0.00001 0.00001 2.09792 A42 2.12622 0.00001 -0.00005 0.00003 -0.00002 2.12620 A43 2.23155 0.00000 -0.00000 -0.00001 -0.00001 2.23154 A44 2.04220 -0.00000 0.00000 -0.00001 -0.00001 2.04219 A45 2.00940 0.00000 -0.00000 0.00002 0.00002 2.00942 A46 1.96579 -0.00000 0.00000 -0.00001 -0.00000 1.96579 A47 2.19049 0.00000 -0.00001 -0.00000 -0.00001 2.19048 A48 2.12569 0.00000 -0.00000 0.00001 0.00001 2.12570 A49 1.94782 0.00000 -0.00001 0.00001 -0.00000 1.94782 A50 2.09941 -0.00000 -0.00002 0.00000 -0.00002 2.09938 A51 2.23592 -0.00000 0.00003 -0.00001 0.00002 2.23595 A52 1.99808 0.00000 0.00000 0.00000 0.00001 1.99809 A53 2.09597 0.00000 -0.00002 0.00001 -0.00002 2.09595 A54 2.18909 -0.00000 0.00002 -0.00001 0.00001 2.18910 A55 2.12340 0.00000 0.00002 0.00000 0.00002 2.12342 A56 2.08092 -0.00000 -0.00000 -0.00000 -0.00001 2.08091 A57 2.07886 0.00000 -0.00001 0.00000 -0.00001 2.07885 A58 2.10603 -0.00000 0.00001 -0.00000 0.00001 2.10604 A59 2.10766 0.00000 0.00001 0.00001 0.00002 2.10768 A60 2.06948 -0.00000 -0.00002 -0.00001 -0.00002 2.06946 A61 2.09001 -0.00000 0.00000 -0.00000 0.00000 2.09001 A62 2.09987 -0.00000 -0.00000 -0.00000 -0.00000 2.09987 A63 2.09331 0.00000 -0.00000 0.00000 0.00000 2.09331 A64 2.09531 0.00000 -0.00001 0.00000 -0.00000 2.09530 A65 2.09280 -0.00000 0.00000 -0.00001 -0.00000 2.09280 A66 2.09508 -0.00000 0.00001 0.00000 0.00001 2.09508 A67 2.08962 -0.00000 0.00001 -0.00000 0.00000 2.08962 A68 2.09298 0.00000 -0.00000 0.00000 0.00000 2.09298 A69 2.10059 -0.00000 -0.00000 -0.00000 -0.00000 2.10059 A70 2.10654 0.00000 0.00001 0.00000 0.00001 2.10655 A71 2.07777 -0.00000 -0.00000 -0.00000 -0.00001 2.07776 A72 2.09888 -0.00000 -0.00000 0.00000 -0.00000 2.09888 A73 3.14106 -0.00000 0.00001 -0.00001 -0.00000 3.14106 A74 3.14139 -0.00000 -0.00001 -0.00001 -0.00002 3.14137 D1 -0.00577 -0.00000 0.00002 -0.00004 -0.00002 -0.00578 D2 3.08334 -0.00000 0.00000 -0.00008 -0.00008 3.08326 D3 -0.00012 0.00000 0.00000 0.00003 0.00004 -0.00008 D4 3.13324 0.00000 0.00012 0.00002 0.00014 3.13338 D5 -2.88639 -0.00000 -0.00021 -0.00034 -0.00054 -2.88693 D6 -0.78800 -0.00000 -0.00022 -0.00035 -0.00056 -0.78857 D7 1.28379 -0.00000 -0.00030 -0.00029 -0.00059 1.28319 D8 0.00261 -0.00001 0.00002 -0.00009 -0.00007 0.00254 D9 3.13692 -0.00000 0.00001 -0.00005 -0.00004 3.13689 D10 -0.00491 0.00001 -0.00004 0.00019 0.00015 -0.00476 D11 3.13760 0.00000 -0.00000 0.00000 -0.00000 3.13759 D12 -0.00379 0.00000 -0.00003 0.00015 0.00012 -0.00367 D13 -3.11294 0.00000 -0.00002 0.00004 0.00002 -3.11292 D14 0.00071 0.00000 0.00000 -0.00004 -0.00003 0.00068 D15 -3.13374 -0.00000 0.00002 -0.00008 -0.00006 -3.13381 D16 0.00578 -0.00001 0.00005 -0.00023 -0.00018 0.00560 D17 -3.13668 -0.00000 0.00001 -0.00005 -0.00004 -3.13672 D18 3.11145 -0.00000 0.00004 -0.00010 -0.00006 3.11139 D19 -0.03101 0.00000 0.00000 0.00008 0.00008 -0.03093 D20 1.78412 0.00000 -0.00003 0.00014 0.00011 1.78423 D21 -0.33211 0.00000 -0.00002 0.00013 0.00010 -0.33201 D22 -2.40868 0.00000 -0.00004 0.00012 0.00008 -2.40860 D23 -1.31803 0.00000 -0.00002 -0.00001 -0.00002 -1.31805 D24 2.84892 -0.00000 -0.00001 -0.00001 -0.00003 2.84889 D25 0.77235 -0.00000 -0.00003 -0.00003 -0.00005 0.77230 D26 0.01026 0.00000 -0.00004 0.00004 -0.00001 0.01026 D27 -3.08106 0.00000 -0.00003 0.00008 0.00005 -3.08101 D28 -0.01056 -0.00000 0.00005 -0.00001 0.00003 -0.01053 D29 3.14139 -0.00000 -0.00001 -0.00002 -0.00003 3.14136 D30 1.13830 -0.00000 0.00000 -0.00016 -0.00016 1.13814 D31 -0.97265 0.00000 0.00000 -0.00013 -0.00012 -0.97277 D32 -3.02154 -0.00000 0.00010 -0.00021 -0.00011 -3.02165 D33 -3.05328 0.00000 0.00001 -0.00014 -0.00014 -3.05341 D34 1.11896 0.00000 0.00001 -0.00011 -0.00010 1.11886 D35 -0.92993 -0.00000 0.00010 -0.00019 -0.00009 -0.93002 D36 -0.96674 -0.00000 0.00001 -0.00016 -0.00015 -0.96689 D37 -3.07769 0.00000 0.00001 -0.00012 -0.00011 -3.07780 D38 1.15660 -0.00000 0.00010 -0.00021 -0.00010 1.15650 D39 -0.04743 0.00000 0.00004 0.00001 0.00005 -0.04738 D40 -3.13092 0.00000 0.00006 0.00001 0.00007 -3.13085 D41 1.99429 -0.00000 0.00005 -0.00003 0.00001 1.99431 D42 -1.08920 -0.00000 0.00007 -0.00004 0.00004 -1.08917 D43 -2.18324 0.00000 0.00004 -0.00000 0.00004 -2.18320 D44 1.01644 0.00000 0.00007 -0.00000 0.00006 1.01651 D45 0.10539 0.00000 -0.00013 0.00038 0.00024 0.10563 D46 -3.02633 0.00000 -0.00005 0.00027 0.00022 -3.02610 D47 -1.94624 0.00001 -0.00022 0.00044 0.00022 -1.94602 D48 1.20523 0.00001 -0.00013 0.00033 0.00020 1.20543 D49 2.23735 0.00000 -0.00017 0.00039 0.00022 2.23757 D50 -0.89436 0.00000 -0.00008 0.00028 0.00020 -0.89417 D51 -3.10845 0.00000 0.00004 0.00003 0.00007 -3.10838 D52 -0.03225 0.00000 -0.00002 0.00008 0.00006 -0.03219 D53 -0.02297 0.00000 0.00002 0.00003 0.00005 -0.02291 D54 3.05324 0.00000 -0.00004 0.00008 0.00004 3.05328 D55 0.05978 -0.00000 -0.00004 -0.00011 -0.00015 0.05963 D56 -3.12420 -0.00000 -0.00006 -0.00007 -0.00014 -3.12433 D57 -3.02462 -0.00000 -0.00001 -0.00011 -0.00012 -3.02474 D58 0.07459 -0.00000 -0.00004 -0.00007 -0.00011 0.07448 D59 3.14126 0.00000 0.00001 0.00004 0.00005 3.14131 D60 -0.05989 0.00000 -0.00001 0.00003 0.00002 -0.05987 D61 0.06253 0.00000 0.00006 0.00000 0.00007 0.06260 D62 -3.13862 -0.00000 0.00005 -0.00001 0.00004 -3.13858 D63 -3.11014 -0.00000 -0.00000 -0.00006 -0.00007 -3.11021 D64 0.09485 -0.00000 0.00001 -0.00009 -0.00008 0.09477 D65 0.09181 -0.00000 0.00001 -0.00005 -0.00004 0.09178 D66 -2.98638 -0.00000 0.00002 -0.00007 -0.00005 -2.98643 D67 -0.04001 -0.00000 -0.00003 0.00000 -0.00002 -0.04004 D68 3.03515 0.00000 -0.00004 0.00003 -0.00001 3.03515 D69 3.05549 0.00000 0.00002 0.00009 0.00011 3.05560 D70 -0.04278 0.00000 0.00004 0.00006 0.00010 -0.04268 D71 0.07970 -0.00000 0.00022 -0.00006 0.00015 0.07985 D72 -3.11890 -0.00000 0.00020 -0.00011 0.00009 -3.11881 D73 -3.07161 0.00000 0.00013 0.00004 0.00017 -3.07144 D74 0.01298 0.00000 0.00011 -0.00001 0.00010 0.01308 D75 0.00606 -0.00000 -0.00003 -0.00002 -0.00005 0.00601 D76 3.13666 -0.00000 0.00003 -0.00001 0.00002 3.13667 D77 -3.12650 -0.00000 -0.00015 -0.00000 -0.00016 -3.12666 D78 0.00410 -0.00000 -0.00010 0.00001 -0.00009 0.00401 D79 -3.07346 -0.00000 -0.00120 -0.00003 -0.00123 -3.07469 D80 0.06797 -0.00000 -0.00117 -0.00004 -0.00121 0.06676 D81 0.07970 -0.00000 -0.00126 -0.00004 -0.00130 0.07840 D82 -3.06206 -0.00000 -0.00123 -0.00005 -0.00128 -3.06334 D83 -3.13888 -0.00000 -0.00001 -0.00001 -0.00002 -3.13890 D84 0.00869 -0.00000 -0.00011 -0.00001 -0.00012 0.00858 D85 0.00288 -0.00000 -0.00004 -0.00000 -0.00004 0.00284 D86 -3.13273 -0.00000 -0.00014 -0.00000 -0.00014 -3.13287 D87 3.13917 0.00000 0.00001 0.00001 0.00002 3.13918 D88 -0.00129 0.00000 0.00000 0.00001 0.00001 -0.00128 D89 -0.00259 0.00000 0.00004 0.00000 0.00004 -0.00255 D90 3.14014 0.00000 0.00003 0.00000 0.00003 3.14018 D91 -0.00107 -0.00000 0.00002 -0.00000 0.00002 -0.00106 D92 -3.14063 -0.00000 -0.00002 -0.00000 -0.00002 -3.14065 D93 3.13467 0.00000 0.00011 0.00000 0.00011 3.13478 D94 -0.00489 0.00000 0.00008 0.00000 0.00008 -0.00481 D95 -0.00107 0.00000 0.00001 0.00000 0.00002 -0.00105 D96 3.14136 0.00000 -0.00000 0.00000 0.00000 3.14136 D97 3.13850 0.00000 0.00004 0.00000 0.00005 3.13855 D98 -0.00226 0.00000 0.00003 0.00001 0.00003 -0.00223 D99 0.00136 -0.00000 -0.00002 -0.00000 -0.00002 0.00134 D100 -3.14098 0.00000 -0.00001 -0.00000 -0.00001 -3.14098 D101 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D102 -0.00022 0.00000 0.00001 -0.00000 0.00001 -0.00021 D103 0.00049 -0.00000 -0.00001 -0.00000 -0.00001 0.00048 D104 3.14093 -0.00000 -0.00000 0.00000 -0.00000 3.14093 D105 -3.14036 -0.00000 -0.00002 -0.00000 -0.00002 -3.14038 D106 0.00008 -0.00000 -0.00001 -0.00000 -0.00001 0.00007 Item Value Threshold Converged? Maximum Force 0.000035 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.003450 0.000006 NO RMS Displacement 0.000597 0.000004 NO Predicted change in Energy=-1.956046D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.187319 5.347687 7.722565 2 9 0 -0.345289 7.423897 1.455532 3 9 0 2.951870 10.166509 4.810208 4 8 0 2.720409 5.927235 5.037968 5 1 0 1.772307 5.742796 4.994329 6 7 0 5.178625 6.080115 1.627712 7 7 0 4.918965 8.144204 2.519769 8 7 0 4.750932 7.192041 3.465177 9 7 0 1.880649 7.719567 8.749495 10 7 0 -0.097784 9.160727 15.949771 11 6 0 5.172908 7.426631 1.440449 12 6 0 4.905137 5.971623 2.914523 13 6 0 4.414463 7.544720 4.821555 14 6 0 2.914074 7.319669 5.134320 15 6 0 2.012764 8.104206 4.119457 16 6 0 1.196027 7.403273 3.226177 17 6 0 0.435022 8.113050 2.308264 18 6 0 0.408272 9.510468 2.298120 19 6 0 1.249013 10.183869 3.159766 20 6 0 2.048408 9.496861 4.029997 21 6 0 2.562578 7.839377 6.471580 22 6 0 2.202289 7.117009 7.595872 23 6 0 1.751863 5.496141 9.348624 24 6 0 1.635651 6.839059 9.730978 25 6 0 1.266224 7.314806 11.073747 26 6 0 1.080356 6.427956 12.143284 27 6 0 0.729393 6.898390 13.398913 28 6 0 0.559391 8.274626 13.603535 29 6 0 0.745312 9.170740 12.541199 30 6 0 1.095697 8.689805 11.290128 31 6 0 0.197030 8.763697 14.897536 32 1 0 5.367319 7.893131 0.484112 33 1 0 4.810306 5.058182 3.483384 34 1 0 1.179439 6.320763 3.183949 35 1 0 -0.314276 10.014193 1.657084 36 1 0 2.576083 8.916622 6.600758 37 1 0 1.592003 4.613777 9.953193 38 1 0 1.213201 5.359970 12.007918 39 1 0 0.587899 6.207229 14.222519 40 1 0 0.613761 10.235253 12.702086 41 1 0 1.241001 9.374911 10.462533 42 1 0 4.671178 8.592633 4.961950 43 1 0 4.997210 6.928581 5.510965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071100 0.000000 3 F 5.682200 5.444909 0.000000 4 O 2.797699 4.946954 4.251694 0.000000 5 H 2.787763 4.453470 4.581976 0.966861 0.000000 6 N 6.828733 5.687620 5.637848 4.206666 4.801135 7 N 6.507802 5.418839 3.633908 4.011225 4.668154 8 N 5.300859 5.483056 3.727358 2.862941 3.648400 9 N 2.602776 7.631783 4.759519 4.206315 4.245072 10 N 9.351357 14.600027 11.593180 11.724552 11.627605 11 C 7.259527 5.518219 4.878035 4.604898 5.198986 12 C 5.558156 5.639568 5.000594 3.046970 3.767304 13 C 4.266495 5.830948 3.002180 2.352214 3.202775 14 C 3.334052 4.916075 2.865480 1.409136 1.951861 15 C 4.539961 3.622117 2.368998 2.466501 2.529718 16 C 5.042380 2.347608 3.636979 2.790164 2.493119 17 C 6.327119 1.345723 4.100115 4.177568 3.823791 18 C 7.065292 2.373097 3.634676 5.068758 4.829646 19 C 6.714775 3.614369 2.371494 4.879712 4.833486 20 C 5.556077 4.081033 1.368723 3.769592 3.885765 21 C 2.813237 5.812835 2.885697 2.395087 2.683738 22 C 1.773915 6.654931 4.197766 2.868254 2.973444 23 C 1.689890 8.391376 6.621901 4.439108 4.361324 24 C 2.561689 8.529312 6.084270 4.902292 4.863776 25 C 3.993543 9.752893 7.085586 6.361653 6.299735 26 C 4.683493 10.828315 8.441170 7.309310 7.214971 27 C 6.062273 12.003143 9.454409 8.649432 8.547520 28 C 6.767786 12.211313 9.307297 9.140524 9.055372 29 C 6.317780 11.275322 8.101153 8.409507 8.352291 30 C 5.008881 10.019892 6.900391 7.025737 6.984250 31 C 8.192105 13.519491 10.550412 10.565228 10.472862 32 H 8.305834 5.813582 5.451399 5.622142 6.155494 33 H 4.993449 6.024032 5.595467 2.745843 3.461371 34 H 4.749920 2.555215 4.536077 2.442712 1.990732 35 H 8.051355 2.598311 4.542368 6.110886 5.808258 36 H 3.761234 6.102130 2.215740 3.376326 3.646895 37 H 2.422545 9.157517 7.689757 5.211324 5.088961 38 H 4.394691 10.864692 8.827956 7.153577 7.046246 39 H 6.748804 12.858735 10.481214 9.433025 9.315472 40 H 7.152623 11.632217 8.231234 9.040779 8.996328 41 H 4.962003 9.351408 5.958395 6.595531 6.586031 42 H 4.931554 6.231039 2.335836 3.303880 4.065227 43 H 3.909716 6.725635 3.893412 2.531845 3.474622 6 7 8 9 10 6 N 0.000000 7 N 2.263548 0.000000 8 N 2.189880 1.352275 0.000000 9 N 8.017745 6.944146 6.036623 0.000000 10 N 15.570871 14.372405 13.537018 7.604940 0.000000 11 C 1.359487 1.320731 2.081495 8.021654 15.534082 12 C 1.320018 2.208196 1.347745 6.800715 14.321916 13 C 3.595781 2.431486 1.441303 4.677553 12.116478 14 C 4.354421 3.396369 2.485231 3.781187 11.376940 15 C 4.508704 3.317620 2.959339 4.647865 12.063456 16 C 4.490759 3.861121 3.569186 5.574567 12.909393 17 C 5.205549 4.489036 4.562213 6.613178 13.692049 18 C 5.913800 4.718279 5.059232 6.855323 13.665503 19 C 5.884712 4.247161 4.616032 6.141402 12.901352 20 C 5.219519 3.514337 3.596506 5.045848 12.116110 21 C 5.779425 4.611105 3.774440 2.380815 9.932753 22 C 6.749271 5.848272 4.854261 1.340662 8.902513 23 C 8.467361 7.979727 6.818023 2.306331 7.773385 24 C 8.876462 8.030261 7.006414 1.341129 6.860635 25 C 10.298491 9.338145 8.369504 2.437929 5.389207 26 C 11.291327 10.502023 9.453386 3.718405 4.831706 27 C 12.610567 11.724348 10.720919 4.859713 3.508456 28 C 13.022040 11.911035 11.023942 5.061178 2.592658 29 C 12.178276 10.904229 10.116048 4.215675 3.511306 30 C 10.809396 9.583019 8.765494 2.830605 4.833056 31 C 14.425883 13.262336 12.405924 6.459349 1.162646 32 H 2.151849 2.099513 3.123813 8.972377 16.451770 33 H 2.150239 3.234795 2.134762 6.587699 14.011817 34 H 4.298054 4.213089 3.686973 5.781319 13.140126 35 H 6.756463 5.623868 6.073720 7.770798 14.319783 36 H 6.288893 4.768669 4.187603 2.556098 9.726931 37 H 9.183008 8.876282 7.662938 3.343371 7.712916 38 H 11.135163 10.559812 9.426051 4.078052 5.630510 39 H 13.405972 12.627920 11.576748 5.823432 3.489514 40 H 12.678522 11.251082 10.568719 4.853520 3.494046 41 H 10.218347 8.839093 8.126963 2.466539 5.652256 42 H 4.205637 2.495342 2.051426 4.784850 11.991578 43 H 3.979002 3.229725 2.077333 4.563626 11.828359 11 12 13 14 15 11 C 0.000000 12 C 2.088455 0.000000 13 C 3.467141 2.520350 0.000000 14 C 4.331103 3.272469 1.549076 0.000000 15 C 4.197940 3.790197 2.564005 1.567738 0.000000 16 C 4.359467 3.988012 3.594936 2.568985 1.398684 17 C 4.865372 4.993515 4.740842 3.842102 2.402035 18 C 5.270649 5.755447 5.126544 4.372948 2.805216 19 C 5.094642 5.583046 4.443729 3.856804 2.414399 20 C 4.555668 4.672524 3.167907 2.590188 1.395980 21 C 5.682998 4.650671 2.497776 1.477129 2.430002 22 C 6.841760 5.525606 3.574001 2.570398 3.618831 23 C 8.830039 7.181008 5.637417 4.736703 5.849295 24 C 9.032736 7.609602 5.685261 4.795271 5.764719 25 C 10.395918 9.034310 7.003868 6.163783 7.038652 26 C 11.502045 10.000361 8.122263 7.299538 8.249909 27 C 12.768270 11.323346 9.357807 8.558844 9.445069 28 C 13.036269 11.766236 9.618603 8.842176 9.596305 29 C 12.077756 10.964095 8.700547 7.936741 8.583104 30 C 10.734777 9.594326 7.359882 6.563363 7.252755 31 C 14.409729 13.174010 10.990816 10.236598 10.949831 32 H 1.081664 3.132523 4.454518 5.288828 4.951093 33 H 3.148748 1.080264 2.851362 3.381658 4.184387 34 H 4.495612 3.751708 3.826905 2.794767 2.179513 35 H 6.070552 6.720550 6.202673 5.456544 3.889274 36 H 5.965934 5.261734 2.902985 2.194297 2.670993 37 H 9.654110 7.897055 6.549077 5.682540 6.811212 38 H 11.472653 9.833328 8.164865 7.347091 8.390348 39 H 13.634169 12.106396 10.237656 9.446903 10.377891 40 H 12.469910 11.506122 9.153528 8.429897 8.953217 41 H 10.032631 9.054320 6.726150 5.950886 6.514977 42 H 3.743296 3.334124 1.087996 2.176593 2.831168 43 H 4.104635 2.768710 1.092936 2.152734 3.496470 16 17 18 19 20 16 C 0.000000 17 C 1.387616 0.000000 18 C 2.433541 1.397711 0.000000 19 C 2.781894 2.382421 1.379401 0.000000 20 C 2.399123 2.735381 2.385294 1.366863 0.000000 21 C 3.548280 4.683438 4.985112 4.264998 2.995488 22 C 4.493189 5.663402 6.083857 5.476623 4.289853 23 C 6.436650 7.625546 8.223726 7.780078 6.661944 24 C 6.544009 7.626352 7.993139 7.383636 6.303608 25 C 7.848383 8.840915 9.086729 8.418011 7.415362 26 C 8.971033 9.999181 10.338319 9.738528 8.728158 27 C 10.195941 11.160849 11.408491 10.765895 9.811648 28 C 10.433318 11.297111 11.373766 10.639224 9.765432 29 C 9.491930 10.292130 10.254252 9.449414 8.616553 30 C 8.166550 9.024578 9.055509 8.267921 7.366716 31 C 11.792768 12.608320 12.623294 11.870080 11.048463 32 H 5.015830 5.263407 5.522550 5.419138 5.114726 33 H 4.316088 5.464087 6.372253 6.249817 5.256305 34 H 1.083460 2.129149 3.399060 3.863808 3.399779 35 H 3.399996 2.144721 1.089377 2.175021 3.388307 36 H 3.947478 4.863679 4.854354 3.899674 2.687738 37 H 7.293204 8.486958 9.164002 8.791713 7.690062 38 H 9.016338 10.112779 10.590313 10.077752 9.025445 39 H 11.077901 12.066690 12.374770 11.774347 10.809361 40 H 9.907169 10.609770 10.431205 9.563580 8.820917 41 H 7.500282 8.290597 8.207890 7.347440 6.484158 42 H 4.062531 5.021659 5.109870 4.182238 2.926617 43 H 4.460334 5.698581 6.168214 5.493089 4.181479 21 22 23 24 25 21 C 0.000000 22 C 1.384073 0.000000 23 C 3.798079 2.429452 0.000000 24 C 3.533201 2.226435 1.401117 0.000000 25 C 4.809953 3.607070 2.553318 1.471679 0.000000 26 C 6.029704 4.734183 3.021478 2.509299 1.401770 27 C 7.227307 5.991035 4.406425 3.778699 2.422393 28 C 7.420713 6.334920 5.219792 4.268007 2.796551 29 C 6.474200 5.549491 4.970750 3.758561 2.422655 30 C 5.108167 4.164824 3.794664 2.479467 1.402327 31 C 8.800393 7.748996 6.624564 5.697998 4.226562 32 H 6.612052 7.822845 9.868974 10.027011 11.370743 33 H 4.660112 5.287067 6.629247 7.230656 8.675625 34 H 3.876568 4.598401 6.245870 6.583339 7.952645 35 H 6.015437 7.070783 9.156501 8.892214 9.922611 36 H 1.085046 2.090115 4.464280 3.872849 4.928404 37 H 4.844393 3.492217 1.081492 2.236775 2.942334 38 H 6.214445 4.850941 2.716715 2.747840 2.167227 39 H 8.163353 6.880873 5.061157 4.655205 3.406115 40 H 6.953943 6.190338 5.916094 4.626648 3.406789 41 H 4.475728 3.773585 4.067755 2.668608 2.149012 42 H 2.700476 3.900054 6.111757 5.918875 7.112005 43 H 2.771238 3.491980 5.226068 5.395980 6.709244 26 27 28 29 30 26 C 0.000000 27 C 1.386032 0.000000 28 C 2.411208 1.401712 0.000000 29 C 2.791675 2.428889 1.402192 0.000000 30 C 2.417451 2.791115 2.410778 1.385369 0.000000 31 C 3.717775 2.451255 1.430012 2.453287 3.718394 32 H 12.508441 13.758341 13.977874 12.975692 11.646949 33 H 9.527995 10.879243 11.438236 10.746223 9.377220 34 H 8.960525 10.241176 10.619313 9.791270 8.445680 35 H 11.169893 12.192950 12.104011 10.968050 9.825353 36 H 6.257016 7.327921 7.315606 6.221345 4.922720 37 H 2.889555 4.223332 5.271916 5.308537 4.318300 38 H 1.084697 2.129712 3.386544 3.876245 3.408347 39 H 2.148127 1.084459 2.158260 3.410867 3.875559 40 H 3.876271 3.410805 2.158616 1.084610 2.148092 41 H 3.396362 3.875207 3.397221 2.146683 1.084157 42 H 8.315732 9.465224 9.575224 8.555212 7.269068 43 H 7.718810 8.968550 9.327151 8.516460 7.191831 31 32 33 34 35 31 C 0.000000 32 H 15.337423 0.000000 33 H 12.856750 4.164473 0.000000 34 H 12.005881 5.224921 3.855771 0.000000 35 H 13.309198 6.176997 7.359264 4.266606 0.000000 36 H 8.632485 6.800874 5.440343 4.512614 5.830845 37 H 6.604113 10.708439 7.239709 6.993331 10.080864 38 H 4.579067 12.508865 9.257317 8.876187 11.451408 39 H 2.672818 14.643392 11.596467 11.054992 13.160436 40 H 2.675657 13.317685 11.375303 10.307190 11.086126 41 H 4.597032 10.899131 8.948888 7.893630 8.964570 42 H 10.897850 4.585296 3.833778 4.529339 6.147985 43 H 10.701265 5.131919 2.764852 4.512186 7.251571 36 37 38 39 40 36 H 0.000000 37 H 5.542716 0.000000 38 H 6.613970 2.218600 0.000000 39 H 8.329761 4.666311 2.452205 0.000000 40 H 6.543371 6.333590 4.960805 4.305504 0.000000 41 H 4.111663 4.801148 4.302179 4.959662 2.479762 42 H 2.679568 7.086968 8.488426 10.398147 8.892162 43 H 3.316898 6.056990 7.680472 9.790482 9.047703 41 42 43 41 H 0.000000 42 H 6.529509 0.000000 43 H 6.679196 1.782354 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): 0.3150243 0.0583442 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 2801.4085310832 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-83015.chk" B after Tr= 0.000897 -0.000438 0.000206 Rot= 1.000000 0.000007 -0.000002 -0.000032 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3417. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3334 226. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3417. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3200 997. Error on total polarization charges = 0.00821 SCF Done: E(RAPF) = -1753.54017652 A.U. after 7 cycles NFock= 7 Conv=0.92D-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 -0.000003768 -0.000013448 0.000007197 2 9 0.000001321 -0.000000122 0.000003151 3 9 0.000012639 0.000007476 0.000009783 4 8 -0.000016583 -0.000032966 -0.000003531 5 1 0.000013272 0.000002904 0.000002087 6 7 0.000000466 -0.000008074 0.000006939 7 7 -0.000004915 -0.000000609 -0.000007899 8 7 -0.000000804 -0.000002631 0.000009132 9 7 0.000000381 -0.000006284 -0.000005402 10 7 0.000001012 0.000001369 0.000006393 11 6 0.000001477 0.000013293 0.000001492 12 6 -0.000004188 -0.000004684 -0.000015365 13 6 0.000007830 -0.000008202 0.000003059 14 6 -0.000010852 0.000058641 -0.000025343 15 6 0.000016285 -0.000036353 0.000012518 16 6 0.000002390 0.000009053 -0.000005724 17 6 -0.000008614 -0.000005638 -0.000006478 18 6 -0.000003833 0.000000733 0.000000402 19 6 0.000013489 0.000009131 0.000013436 20 6 -0.000029533 -0.000000416 -0.000024275 21 6 -0.000004774 -0.000007650 0.000019362 22 6 0.000008175 0.000019822 -0.000002242 23 6 0.000005629 0.000000669 -0.000007233 24 6 -0.000000343 0.000002040 0.000002878 25 6 0.000000135 -0.000002774 0.000003487 26 6 0.000001926 -0.000004972 -0.000003793 27 6 0.000000546 -0.000002774 0.000006832 28 6 0.000000674 -0.000000186 0.000005317 29 6 0.000001257 0.000006199 -0.000003513 30 6 0.000001653 0.000003953 0.000002858 31 6 0.000003260 -0.000003597 -0.000011477 32 1 -0.000001822 -0.000000457 0.000000779 33 1 -0.000000810 0.000004359 0.000001538 34 1 0.000001052 0.000001084 0.000007857 35 1 -0.000000993 -0.000003127 -0.000000670 36 1 -0.000004391 -0.000001105 -0.000003723 37 1 0.000001575 0.000001185 -0.000000355 38 1 -0.000000237 0.000003268 0.000002263 39 1 0.000002125 0.000000706 -0.000002092 40 1 0.000001547 -0.000001985 -0.000000683 41 1 -0.000000004 -0.000000733 0.000001460 42 1 -0.000000954 -0.000001583 -0.000000333 43 1 -0.000002699 0.000004485 -0.000000088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058641 RMS 0.000009988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030156 RMS 0.000004225 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= -2.49D-08 DEPred=-1.96D-08 R= 1.27D+00 Trust test= 1.27D+00 RLast= 2.86D-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 0.00249 0.00407 0.00914 0.01182 Eigenvalues --- 0.01294 0.01480 0.01554 0.01722 0.01766 Eigenvalues --- 0.01788 0.01824 0.01992 0.02022 0.02042 Eigenvalues --- 0.02063 0.02064 0.02127 0.02132 0.02169 Eigenvalues --- 0.02172 0.02186 0.02199 0.02206 0.02225 Eigenvalues --- 0.02264 0.02293 0.02326 0.02375 0.02468 Eigenvalues --- 0.02485 0.02509 0.03428 0.04198 0.05114 Eigenvalues --- 0.05503 0.06404 0.07041 0.07135 0.07720 Eigenvalues --- 0.07879 0.08357 0.09485 0.12618 0.13520 Eigenvalues --- 0.15776 0.15871 0.15977 0.15992 0.16002 Eigenvalues --- 0.16003 0.16004 0.16009 0.16081 0.16131 Eigenvalues --- 0.16720 0.17571 0.20471 0.22036 0.22465 Eigenvalues --- 0.22912 0.23252 0.23587 0.23785 0.23849 Eigenvalues --- 0.23938 0.24271 0.24363 0.24959 0.24994 Eigenvalues --- 0.25039 0.25091 0.25312 0.25839 0.26238 Eigenvalues --- 0.27593 0.28165 0.31451 0.32693 0.34313 Eigenvalues --- 0.34439 0.34786 0.34960 0.35196 0.35315 Eigenvalues --- 0.35362 0.35418 0.35447 0.35522 0.35673 Eigenvalues --- 0.35812 0.35876 0.36324 0.36716 0.39331 Eigenvalues --- 0.39901 0.41135 0.41582 0.41818 0.42353 Eigenvalues --- 0.44120 0.44380 0.44620 0.45429 0.45969 Eigenvalues --- 0.46454 0.46630 0.46877 0.47243 0.48874 Eigenvalues --- 0.49383 0.50409 0.51668 0.52071 0.52749 Eigenvalues --- 0.53739 0.54300 0.54946 0.55443 0.56737 Eigenvalues --- 0.60120 0.65746 1.26399 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-3.61743506D-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: 1.90137 -0.76210 -0.13927 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00070841 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35221 0.00001 0.00003 0.00003 0.00006 3.35227 R2 3.19343 -0.00001 0.00004 -0.00002 0.00002 3.19344 R3 2.54305 -0.00000 -0.00001 -0.00000 -0.00002 2.54303 R4 2.58651 0.00002 0.00001 0.00004 0.00005 2.58656 R5 1.82710 -0.00001 -0.00000 -0.00001 -0.00002 1.82709 R6 2.66288 0.00003 -0.00001 0.00006 0.00005 2.66293 R7 2.56906 0.00001 -0.00000 0.00001 0.00001 2.56907 R8 2.49447 -0.00001 -0.00002 -0.00001 -0.00002 2.49445 R9 2.55543 0.00000 -0.00000 0.00001 0.00000 2.55543 R10 2.49582 -0.00001 0.00000 -0.00001 -0.00001 2.49581 R11 2.54687 0.00000 0.00001 0.00000 0.00002 2.54689 R12 2.72367 -0.00000 -0.00001 -0.00001 -0.00002 2.72365 R13 2.53348 -0.00000 -0.00002 0.00000 -0.00002 2.53346 R14 2.53437 0.00000 0.00001 -0.00001 0.00000 2.53437 R15 2.19708 0.00001 0.00000 0.00000 0.00000 2.19709 R16 2.04405 -0.00000 -0.00000 -0.00000 -0.00001 2.04404 R17 2.04140 -0.00000 -0.00000 -0.00000 -0.00001 2.04140 R18 2.92733 -0.00000 -0.00001 -0.00000 -0.00001 2.92732 R19 2.05601 -0.00000 -0.00001 -0.00000 -0.00001 2.05600 R20 2.06535 -0.00000 -0.00001 -0.00000 -0.00001 2.06534 R21 2.96260 -0.00002 0.00007 -0.00009 -0.00002 2.96257 R22 2.79137 0.00001 0.00000 0.00003 0.00003 2.79140 R23 2.64313 -0.00001 -0.00001 -0.00001 -0.00002 2.64311 R24 2.63802 0.00001 -0.00001 0.00002 0.00000 2.63802 R25 2.62221 0.00000 -0.00000 0.00000 0.00000 2.62222 R26 2.04744 -0.00000 -0.00001 -0.00000 -0.00001 2.04743 R27 2.64129 0.00001 0.00002 -0.00000 0.00002 2.64131 R28 2.60669 0.00001 -0.00001 0.00002 0.00001 2.60670 R29 2.05862 -0.00000 -0.00000 0.00000 -0.00000 2.05862 R30 2.58300 -0.00001 -0.00002 -0.00001 -0.00003 2.58297 R31 2.61552 -0.00001 0.00001 -0.00002 -0.00001 2.61551 R32 2.05044 -0.00000 -0.00001 -0.00000 -0.00001 2.05043 R33 2.64773 0.00000 -0.00002 0.00001 -0.00001 2.64772 R34 2.04372 -0.00000 -0.00001 -0.00000 -0.00001 2.04372 R35 2.78107 0.00000 0.00002 0.00000 0.00002 2.78109 R36 2.64896 0.00000 0.00000 -0.00000 0.00000 2.64897 R37 2.65001 0.00000 0.00002 0.00000 0.00002 2.65004 R38 2.61922 0.00000 -0.00001 0.00000 -0.00001 2.61921 R39 2.04978 -0.00000 -0.00001 -0.00000 -0.00001 2.04977 R40 2.64885 0.00000 0.00001 0.00000 0.00001 2.64886 R41 2.04933 -0.00000 -0.00000 -0.00000 -0.00000 2.04933 R42 2.64976 0.00000 0.00000 0.00000 0.00001 2.64977 R43 2.70233 -0.00001 -0.00002 -0.00001 -0.00002 2.70231 R44 2.61797 -0.00000 -0.00001 -0.00000 -0.00002 2.61795 R45 2.04962 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R46 2.04876 -0.00000 -0.00001 -0.00000 -0.00001 2.04875 A1 1.55407 -0.00000 -0.00001 -0.00001 -0.00001 1.55406 A2 1.90324 -0.00000 0.00002 -0.00002 0.00000 1.90324 A3 1.78730 -0.00000 0.00001 0.00000 0.00001 1.78731 A4 1.78510 0.00000 0.00001 -0.00000 0.00001 1.78511 A5 1.91531 -0.00000 -0.00001 -0.00000 -0.00001 1.91530 A6 2.11139 -0.00000 -0.00001 -0.00002 -0.00003 2.11136 A7 2.25594 0.00001 0.00002 0.00002 0.00004 2.25598 A8 1.95895 0.00000 0.00001 0.00001 0.00002 1.95896 A9 2.01127 -0.00000 -0.00000 -0.00000 -0.00001 2.01127 A10 2.15100 0.00000 0.00001 -0.00000 0.00001 2.15101 A11 2.12089 0.00000 -0.00001 0.00000 -0.00001 2.12088 A12 1.92578 0.00000 0.00000 -0.00000 0.00000 1.92578 A13 2.21559 0.00000 -0.00001 0.00002 0.00001 2.21560 A14 2.14182 -0.00000 0.00000 -0.00002 -0.00001 2.14180 A15 1.96121 -0.00000 0.00001 -0.00001 -0.00001 1.96120 A16 1.87762 -0.00000 0.00002 -0.00001 0.00001 1.87763 A17 1.90837 0.00000 0.00000 0.00003 0.00004 1.90841 A18 1.92028 0.00000 -0.00001 -0.00001 -0.00002 1.92026 A19 1.88302 -0.00000 -0.00003 0.00000 -0.00003 1.88299 A20 1.91322 -0.00000 0.00001 -0.00000 0.00001 1.91323 A21 1.83679 -0.00000 -0.00001 -0.00004 -0.00005 1.83674 A22 1.95112 -0.00000 -0.00002 0.00002 -0.00000 1.95112 A23 1.95721 -0.00000 0.00004 -0.00005 -0.00001 1.95719 A24 1.93204 0.00000 -0.00000 0.00002 0.00002 1.93206 A25 1.94137 -0.00000 0.00005 -0.00003 0.00002 1.94139 A26 1.84748 0.00001 -0.00005 0.00008 0.00003 1.84752 A27 2.09250 0.00001 -0.00004 0.00004 0.00001 2.09251 A28 2.12473 -0.00000 -0.00000 -0.00001 -0.00002 2.12472 A29 2.06454 -0.00000 0.00004 -0.00003 0.00001 2.06455 A30 2.07874 0.00000 -0.00002 0.00001 -0.00000 2.07874 A31 2.13475 -0.00001 -0.00005 -0.00002 -0.00007 2.13468 A32 2.06790 0.00001 0.00006 0.00001 0.00007 2.06797 A33 2.06602 -0.00000 0.00001 -0.00000 0.00001 2.06602 A34 2.09013 0.00000 -0.00001 0.00001 -0.00000 2.09013 A35 2.12551 -0.00000 -0.00000 -0.00000 -0.00000 2.12550 A36 2.06222 0.00000 -0.00001 0.00002 0.00001 2.06223 A37 2.07061 -0.00000 0.00001 -0.00002 -0.00001 2.07060 A38 2.14849 0.00000 0.00000 0.00001 0.00001 2.14850 A39 2.10456 -0.00001 0.00003 -0.00004 -0.00001 2.10455 A40 2.05828 -0.00001 0.00002 -0.00004 -0.00002 2.05827 A41 2.09792 -0.00000 0.00001 -0.00002 -0.00001 2.09791 A42 2.12620 0.00001 -0.00003 0.00005 0.00002 2.12622 A43 2.23154 0.00000 -0.00001 -0.00001 -0.00001 2.23153 A44 2.04219 -0.00000 -0.00001 -0.00001 -0.00002 2.04217 A45 2.00942 0.00000 0.00002 0.00001 0.00003 2.00945 A46 1.96579 -0.00000 -0.00000 -0.00001 -0.00001 1.96578 A47 2.19048 0.00000 -0.00001 -0.00000 -0.00001 2.19046 A48 2.12570 0.00000 0.00001 0.00001 0.00002 2.12572 A49 1.94782 0.00000 -0.00000 0.00001 0.00001 1.94783 A50 2.09938 -0.00000 -0.00003 0.00000 -0.00003 2.09936 A51 2.23595 -0.00000 0.00003 -0.00002 0.00002 2.23596 A52 1.99809 -0.00000 0.00001 -0.00001 -0.00000 1.99809 A53 2.09595 0.00000 -0.00002 0.00001 -0.00001 2.09594 A54 2.18910 -0.00000 0.00001 -0.00000 0.00001 2.18911 A55 2.12342 0.00000 0.00002 0.00000 0.00002 2.12344 A56 2.08091 -0.00000 -0.00001 -0.00000 -0.00001 2.08090 A57 2.07885 0.00000 -0.00001 0.00000 -0.00001 2.07884 A58 2.10604 -0.00000 0.00001 -0.00000 0.00001 2.10604 A59 2.10768 0.00000 0.00002 0.00001 0.00002 2.10770 A60 2.06946 -0.00000 -0.00002 -0.00001 -0.00003 2.06943 A61 2.09001 -0.00000 0.00000 -0.00000 0.00000 2.09001 A62 2.09987 -0.00000 -0.00000 -0.00000 -0.00001 2.09986 A63 2.09331 0.00000 0.00000 0.00000 0.00001 2.09331 A64 2.09530 0.00000 -0.00001 0.00000 -0.00000 2.09530 A65 2.09280 -0.00000 -0.00000 -0.00000 -0.00001 2.09279 A66 2.09508 -0.00000 0.00001 -0.00000 0.00001 2.09509 A67 2.08962 -0.00000 0.00000 -0.00000 -0.00000 2.08962 A68 2.09298 0.00000 0.00000 0.00000 0.00000 2.09298 A69 2.10059 0.00000 -0.00000 0.00000 -0.00000 2.10059 A70 2.10655 0.00000 0.00001 0.00000 0.00001 2.10656 A71 2.07776 -0.00000 -0.00001 -0.00000 -0.00001 2.07775 A72 2.09888 -0.00000 -0.00000 -0.00000 -0.00000 2.09888 A73 3.14106 -0.00000 0.00000 -0.00001 -0.00001 3.14104 A74 3.14137 0.00000 -0.00002 0.00001 -0.00001 3.14137 D1 -0.00578 -0.00000 -0.00001 -0.00002 -0.00003 -0.00581 D2 3.08326 -0.00000 -0.00007 -0.00003 -0.00010 3.08316 D3 -0.00008 0.00000 0.00003 0.00001 0.00004 -0.00004 D4 3.13338 0.00000 0.00016 -0.00000 0.00015 3.13353 D5 -2.88693 -0.00000 -0.00056 -0.00005 -0.00061 -2.88754 D6 -0.78857 -0.00000 -0.00058 -0.00004 -0.00062 -0.78918 D7 1.28319 0.00000 -0.00063 0.00004 -0.00059 1.28261 D8 0.00254 -0.00000 -0.00005 0.00004 -0.00000 0.00253 D9 3.13689 0.00000 -0.00003 0.00005 0.00002 3.13690 D10 -0.00476 -0.00000 0.00010 -0.00012 -0.00002 -0.00478 D11 3.13759 0.00000 -0.00000 0.00001 0.00001 3.13760 D12 -0.00367 -0.00000 0.00009 -0.00012 -0.00003 -0.00370 D13 -3.11292 -0.00000 0.00000 -0.00009 -0.00009 -3.11301 D14 0.00068 0.00000 -0.00003 0.00005 0.00002 0.00070 D15 -3.13381 0.00000 -0.00005 0.00005 -0.00000 -3.13381 D16 0.00560 0.00000 -0.00013 0.00016 0.00003 0.00563 D17 -3.13672 0.00000 -0.00003 0.00004 0.00001 -3.13671 D18 3.11139 0.00000 -0.00003 0.00012 0.00009 3.11148 D19 -0.03093 0.00000 0.00007 -0.00000 0.00007 -0.03086 D20 1.78423 -0.00000 0.00009 -0.00000 0.00009 1.78432 D21 -0.33201 0.00000 0.00008 0.00002 0.00011 -0.33191 D22 -2.40860 -0.00000 0.00006 0.00002 0.00007 -2.40853 D23 -1.31805 0.00000 -0.00002 0.00004 0.00002 -1.31803 D24 2.84889 0.00000 -0.00002 0.00006 0.00004 2.84893 D25 0.77230 0.00000 -0.00005 0.00006 0.00000 0.77231 D26 0.01026 0.00000 -0.00002 0.00002 0.00000 0.01026 D27 -3.08101 0.00000 0.00004 0.00003 0.00007 -3.08094 D28 -0.01053 -0.00000 0.00004 -0.00001 0.00003 -0.01050 D29 3.14136 -0.00000 -0.00003 -0.00001 -0.00004 3.14132 D30 1.13814 0.00000 -0.00013 0.00020 0.00007 1.13821 D31 -0.97277 0.00000 -0.00010 0.00019 0.00009 -0.97268 D32 -3.02165 -0.00000 -0.00006 0.00010 0.00003 -3.02162 D33 -3.05341 0.00000 -0.00011 0.00018 0.00007 -3.05335 D34 1.11886 0.00000 -0.00008 0.00016 0.00009 1.11895 D35 -0.93002 -0.00000 -0.00004 0.00007 0.00003 -0.92999 D36 -0.96689 0.00000 -0.00012 0.00017 0.00005 -0.96684 D37 -3.07780 0.00000 -0.00009 0.00016 0.00007 -3.07773 D38 1.15650 -0.00001 -0.00005 0.00006 0.00001 1.15651 D39 -0.04738 0.00000 0.00006 -0.00008 -0.00003 -0.04740 D40 -3.13085 0.00000 0.00008 -0.00005 0.00003 -3.13082 D41 1.99431 0.00000 0.00003 -0.00011 -0.00008 1.99423 D42 -1.08917 0.00000 0.00005 -0.00007 -0.00002 -1.08919 D43 -2.18320 0.00000 0.00005 -0.00008 -0.00003 -2.18323 D44 1.01651 0.00000 0.00008 -0.00005 0.00003 1.01653 D45 0.10563 0.00000 0.00019 0.00023 0.00042 0.10605 D46 -3.02610 0.00000 0.00020 0.00014 0.00034 -3.02577 D47 -1.94602 0.00001 0.00015 0.00034 0.00049 -1.94553 D48 1.20543 0.00001 0.00015 0.00025 0.00040 1.20583 D49 2.23757 0.00000 0.00016 0.00028 0.00043 2.23800 D50 -0.89417 0.00000 0.00016 0.00019 0.00035 -0.89382 D51 -3.10838 0.00000 0.00008 0.00001 0.00009 -3.10829 D52 -0.03219 0.00000 0.00005 0.00007 0.00012 -0.03207 D53 -0.02291 0.00000 0.00005 -0.00002 0.00003 -0.02288 D54 3.05328 0.00000 0.00002 0.00004 0.00006 3.05334 D55 0.05963 0.00000 -0.00015 0.00006 -0.00009 0.05954 D56 -3.12433 -0.00000 -0.00014 -0.00006 -0.00020 -3.12454 D57 -3.02474 0.00000 -0.00012 0.00009 -0.00003 -3.02478 D58 0.07448 -0.00000 -0.00011 -0.00004 -0.00015 0.07433 D59 3.14131 0.00000 0.00005 0.00001 0.00006 3.14136 D60 -0.05987 0.00000 0.00002 0.00006 0.00007 -0.05980 D61 0.06260 -0.00000 0.00008 -0.00005 0.00003 0.06263 D62 -3.13858 -0.00000 0.00005 0.00000 0.00005 -3.13853 D63 -3.11021 0.00000 -0.00006 0.00001 -0.00005 -3.11026 D64 0.09477 -0.00000 -0.00007 -0.00003 -0.00010 0.09467 D65 0.09178 -0.00000 -0.00003 -0.00004 -0.00007 0.09171 D66 -2.98643 -0.00000 -0.00004 -0.00008 -0.00012 -2.98655 D67 -0.04004 -0.00000 -0.00003 -0.00002 -0.00005 -0.04008 D68 3.03515 0.00000 -0.00001 0.00002 0.00001 3.03515 D69 3.05560 -0.00000 0.00011 -0.00007 0.00004 3.05563 D70 -0.04268 0.00000 0.00010 0.00006 0.00016 -0.04252 D71 0.07985 -0.00000 0.00019 -0.00014 0.00005 0.07990 D72 -3.11881 -0.00000 0.00013 -0.00015 -0.00002 -3.11883 D73 -3.07144 -0.00000 0.00019 -0.00005 0.00014 -3.07131 D74 0.01308 -0.00000 0.00012 -0.00006 0.00006 0.01314 D75 0.00601 -0.00000 -0.00005 -0.00000 -0.00005 0.00596 D76 3.13667 -0.00000 0.00002 0.00000 0.00002 3.13670 D77 -3.12666 -0.00000 -0.00019 0.00001 -0.00017 -3.12683 D78 0.00401 0.00000 -0.00011 0.00001 -0.00010 0.00391 D79 -3.07469 -0.00000 -0.00144 0.00001 -0.00144 -3.07613 D80 0.06676 -0.00000 -0.00141 -0.00000 -0.00141 0.06535 D81 0.07840 -0.00000 -0.00152 0.00000 -0.00152 0.07688 D82 -3.06334 -0.00000 -0.00149 -0.00000 -0.00150 -3.06483 D83 -3.13890 -0.00000 -0.00002 -0.00001 -0.00003 -3.13892 D84 0.00858 -0.00000 -0.00013 -0.00001 -0.00014 0.00844 D85 0.00284 -0.00000 -0.00005 0.00000 -0.00005 0.00279 D86 -3.13287 -0.00000 -0.00017 0.00000 -0.00016 -3.13304 D87 3.13918 0.00000 0.00002 0.00001 0.00002 3.13921 D88 -0.00128 0.00000 0.00001 0.00001 0.00001 -0.00126 D89 -0.00255 0.00000 0.00005 -0.00000 0.00005 -0.00250 D90 3.14018 0.00000 0.00004 -0.00000 0.00004 3.14022 D91 -0.00106 0.00000 0.00002 -0.00000 0.00002 -0.00104 D92 -3.14065 -0.00000 -0.00002 -0.00000 -0.00002 -3.14067 D93 3.13478 0.00000 0.00013 -0.00000 0.00013 3.13491 D94 -0.00481 0.00000 0.00009 -0.00000 0.00009 -0.00472 D95 -0.00105 0.00000 0.00002 -0.00000 0.00002 -0.00104 D96 3.14136 -0.00000 -0.00000 0.00000 0.00000 3.14136 D97 3.13855 0.00000 0.00006 0.00000 0.00006 3.13861 D98 -0.00223 0.00000 0.00004 0.00000 0.00004 -0.00219 D99 0.00134 0.00000 -0.00002 0.00000 -0.00002 0.00132 D100 -3.14098 0.00000 -0.00001 0.00000 -0.00001 -3.14099 D101 -3.14107 0.00000 -0.00000 -0.00000 -0.00000 -3.14107 D102 -0.00021 0.00000 0.00001 0.00000 0.00001 -0.00020 D103 0.00048 -0.00000 -0.00001 0.00000 -0.00001 0.00046 D104 3.14093 -0.00000 -0.00000 0.00000 -0.00000 3.14092 D105 -3.14038 -0.00000 -0.00003 -0.00000 -0.00003 -3.14041 D106 0.00007 -0.00000 -0.00002 -0.00000 -0.00002 0.00005 Item Value Threshold Converged? Maximum Force 0.000030 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.003731 0.000006 NO RMS Displacement 0.000708 0.000004 NO Predicted change in Energy=-1.797848D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188143 5.347698 7.722793 2 9 0 -0.345091 7.423547 1.455012 3 9 0 2.951322 10.166548 4.810133 4 8 0 2.720204 5.927264 5.037957 5 1 0 1.772115 5.742696 4.994766 6 7 0 5.178759 6.080385 1.627878 7 7 0 4.918931 8.144423 2.519999 8 7 0 4.750745 7.192206 3.465330 9 7 0 1.880311 7.719547 8.749475 10 7 0 -0.097721 9.160697 15.949844 11 6 0 5.173079 7.426917 1.440687 12 6 0 4.905035 5.971815 2.914618 13 6 0 4.414137 7.544851 4.821671 14 6 0 2.913727 7.319748 5.134277 15 6 0 2.012477 8.104148 4.119275 16 6 0 1.195948 7.403110 3.225901 17 6 0 0.435076 8.112784 2.307795 18 6 0 0.408329 9.510213 2.297494 19 6 0 1.248884 10.183717 3.159248 20 6 0 2.048038 9.496803 4.029750 21 6 0 2.562042 7.839460 6.471506 22 6 0 2.202163 7.117045 7.595895 23 6 0 1.752801 5.496130 9.348893 24 6 0 1.635873 6.839025 9.731088 25 6 0 1.266369 7.314755 11.073856 26 6 0 1.079405 6.427826 12.143139 27 6 0 0.728424 6.898269 13.398754 28 6 0 0.559486 8.274605 13.603626 29 6 0 0.746467 9.170800 12.541538 30 6 0 1.096861 8.689852 11.290484 31 6 0 0.197112 8.763676 14.897609 32 1 0 5.367651 7.893480 0.484417 33 1 0 4.810104 5.058348 3.483415 34 1 0 1.179456 6.320598 3.183822 35 1 0 -0.314051 10.013858 1.656208 36 1 0 2.575117 8.916722 6.600550 37 1 0 1.593622 4.613747 9.953607 38 1 0 1.211289 5.359751 12.007582 39 1 0 0.586061 6.207037 14.222147 40 1 0 0.615735 10.235384 12.702611 41 1 0 1.242976 9.375015 10.463085 42 1 0 4.670783 8.592769 4.962110 43 1 0 4.996805 6.928730 5.511155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071881 0.000000 3 F 5.682196 5.444927 0.000000 4 O 2.797737 4.946958 4.251688 0.000000 5 H 2.787693 4.453951 4.582039 0.966852 0.000000 6 N 6.828514 5.687432 5.637814 4.206730 4.801582 7 N 6.507530 5.418836 3.633894 4.011273 4.668535 8 N 5.300484 5.482922 3.727348 2.862924 3.648629 9 N 2.602788 7.632118 4.759548 4.206313 4.244700 10 N 9.351391 14.600652 11.593169 11.724550 11.627242 11 C 7.259329 5.518190 4.878006 4.604987 5.199484 12 C 5.557838 5.639308 5.000575 3.046972 3.767585 13 C 4.266033 5.830896 3.002209 2.352185 3.202811 14 C 3.334047 4.916062 2.865441 1.409164 1.951880 15 C 4.540288 3.622104 2.369010 2.466511 2.529963 16 C 5.042936 2.347608 3.636993 2.790166 2.493557 17 C 6.327808 1.345714 4.100139 4.177571 3.824239 18 C 7.065985 2.373098 3.634686 5.068770 4.830049 19 C 6.715299 3.614376 2.371500 4.879726 4.833794 20 C 5.556372 4.081021 1.368751 3.769602 3.885962 21 C 2.813255 5.812884 2.885660 2.395115 2.683499 22 C 1.773947 6.655290 4.197759 2.868273 2.973154 23 C 1.689898 8.392225 6.621903 4.439135 4.361145 24 C 2.561700 8.529907 6.084292 4.902302 4.863460 25 C 3.993570 9.753501 7.085621 6.361670 6.299403 26 C 4.683528 10.828513 8.441274 7.309336 7.214463 27 C 6.062308 12.003388 9.454488 8.649449 8.547026 28 C 6.767828 12.211935 9.307301 9.140536 9.055026 29 C 6.317820 11.276323 8.101082 8.409512 8.352103 30 C 5.008923 10.020941 6.900335 7.025755 6.984108 31 C 8.192136 13.520109 10.550398 10.565224 10.472500 32 H 8.305682 5.813631 5.451357 5.622251 6.156053 33 H 4.993068 6.023671 5.595441 2.745778 3.461486 34 H 4.750394 2.555293 4.536047 2.442628 1.991164 35 H 8.052172 2.598298 4.542380 6.110906 5.808690 36 H 3.761265 6.101946 2.215669 3.376330 3.646614 37 H 2.422534 9.158586 7.689751 5.211346 5.088859 38 H 4.394748 10.864544 8.828153 7.153641 7.045620 39 H 6.748832 12.858720 10.481326 9.433037 9.314875 40 H 7.152659 11.633490 8.231095 9.040775 8.996240 41 H 4.962038 9.352837 5.958258 6.595544 6.586064 42 H 4.931061 6.231036 2.335898 3.303851 4.065250 43 H 3.908911 6.725548 3.893443 2.531751 3.474472 6 7 8 9 10 6 N 0.000000 7 N 2.263546 0.000000 8 N 2.189880 1.352278 0.000000 9 N 8.017715 6.944070 6.036528 0.000000 10 N 15.570751 14.372208 13.536826 7.604922 0.000000 11 C 1.359493 1.320727 2.081498 8.021617 15.533930 12 C 1.320005 2.208200 1.347756 6.800667 14.321789 13 C 3.595779 2.431461 1.441293 4.677439 12.116272 14 C 4.354449 3.396378 2.485214 3.781196 11.376924 15 C 4.508660 3.317647 2.959289 4.648025 12.063648 16 C 4.490664 3.861146 3.569088 5.574797 12.909741 17 C 5.205330 4.488985 4.562056 6.613516 13.692608 18 C 5.913469 4.718095 5.059009 6.855748 13.666195 19 C 5.884416 4.246953 4.615827 6.141781 12.901909 20 C 5.219417 3.514300 3.596437 5.046046 12.116348 21 C 5.779471 4.611110 3.774448 2.380815 9.932718 22 C 6.749223 5.848167 4.854120 1.340651 8.902497 23 C 8.467149 7.979451 6.817672 2.306326 7.773419 24 C 8.876350 8.030090 7.006203 1.341131 6.860644 25 C 10.298396 9.337988 8.369323 2.437935 5.389203 26 C 11.291419 10.502071 9.453433 3.718461 4.831689 27 C 12.610628 11.724358 10.720932 4.859746 3.508441 28 C 13.021936 11.910856 11.023760 5.061171 2.592648 29 C 12.178007 10.903860 10.115663 4.215624 3.511311 30 C 10.809125 9.582647 8.765093 2.830550 4.833048 31 C 14.425762 13.262137 12.405728 6.459328 1.162648 32 H 2.151858 2.099503 3.123811 8.972345 16.451613 33 H 2.150230 3.234792 2.134761 6.587644 14.011704 34 H 4.298033 4.213154 3.686875 5.781414 13.140345 35 H 6.756032 5.623612 6.073450 7.771327 14.320709 36 H 6.288976 4.768732 4.187710 2.556142 9.726915 37 H 9.182701 8.875916 7.662481 3.343369 7.712993 38 H 11.135457 10.560078 9.426331 4.078172 5.630464 39 H 13.406138 12.628045 11.576885 5.823479 3.489499 40 H 12.678128 11.250565 10.568188 4.853439 3.494065 41 H 10.217918 8.838530 8.126356 2.466420 5.652250 42 H 4.205618 2.495296 2.051419 4.784703 11.991308 43 H 3.979025 3.229705 2.077346 4.563402 11.828021 11 12 13 14 15 11 C 0.000000 12 C 2.088455 0.000000 13 C 3.467125 2.520372 0.000000 14 C 4.331139 3.272479 1.549071 0.000000 15 C 4.197962 3.790110 2.564009 1.567726 0.000000 16 C 4.359488 3.987835 3.594901 2.568972 1.398675 17 C 4.865282 4.993247 4.740786 3.842086 2.402026 18 C 5.270398 5.755126 5.126463 4.372928 2.805209 19 C 5.094380 5.582778 4.443658 3.856782 2.414402 20 C 4.555607 4.672418 3.167914 2.590167 1.395983 21 C 5.683032 4.650717 2.497800 1.477147 2.430035 22 C 6.841707 5.525524 3.573816 2.570403 3.619011 23 C 8.829834 7.180720 5.636994 4.736699 5.849623 24 C 9.032618 7.609450 5.685007 4.795276 5.764964 25 C 10.395812 9.034187 7.003656 6.163798 7.038893 26 C 11.502123 10.000449 8.122319 7.299617 8.250035 27 C 12.768312 11.323405 9.357825 8.558900 9.445193 28 C 13.036138 11.766117 9.618399 8.842175 9.596517 29 C 12.077455 10.963794 8.700107 7.936682 8.583417 30 C 10.734480 9.594011 7.359408 6.563312 7.253113 31 C 14.409578 13.173879 10.990603 10.236580 10.950023 32 H 1.081661 3.132521 4.454493 5.288866 4.951137 33 H 3.148748 1.080261 2.851388 3.381645 4.184248 34 H 4.495719 3.751540 3.826813 2.794687 2.179460 35 H 6.070198 6.720161 6.202573 5.456532 3.889270 36 H 5.965996 5.261852 2.903176 2.194296 2.670874 37 H 9.653820 7.896655 6.548544 5.682522 6.811591 38 H 11.472935 9.833635 8.165183 7.347258 8.390412 39 H 13.634316 12.106572 10.237815 9.446986 10.377944 40 H 12.469475 11.505691 9.152925 8.429791 8.953587 41 H 10.032171 9.053828 6.725422 5.950775 6.515455 42 H 3.743252 3.334142 1.087991 2.176573 2.831203 43 H 4.104629 2.768775 1.092930 2.152706 3.496448 16 17 18 19 20 16 C 0.000000 17 C 1.387618 0.000000 18 C 2.433551 1.397723 0.000000 19 C 2.781910 2.382440 1.379405 0.000000 20 C 2.399121 2.735376 2.385275 1.366848 0.000000 21 C 3.548319 4.683501 4.985205 4.265088 2.995523 22 C 4.493456 5.663753 6.084254 5.476957 4.290034 23 C 6.437211 7.626293 8.224518 7.780689 6.662269 24 C 6.544401 7.626904 7.993774 7.384159 6.303881 25 C 7.848768 8.841478 9.087397 8.418567 7.415643 26 C 8.971170 9.999412 10.338674 9.738878 8.728342 27 C 10.196096 11.161114 11.408886 10.766268 9.811829 28 C 10.433684 11.297675 11.374453 10.639784 9.765687 29 C 9.492516 10.293001 10.255241 9.450175 8.616897 30 C 8.167192 9.025502 9.056541 8.268721 7.367101 31 C 11.793116 12.608874 12.623978 11.870630 11.048699 32 H 5.015905 5.263373 5.522314 5.418870 5.114671 33 H 4.315825 5.463747 6.371902 6.249543 5.256175 34 H 1.083455 2.129192 3.399097 3.863821 3.399750 35 H 3.400005 2.144723 1.089375 2.175027 3.388290 36 H 3.947327 4.863522 4.854224 3.899581 2.687623 37 H 7.293882 8.487870 9.164953 8.792424 7.690436 38 H 9.016290 10.112743 10.590415 10.077950 9.025583 39 H 11.077905 12.066751 12.374971 11.774594 10.809482 40 H 9.907899 10.610856 10.432418 9.564482 8.821310 41 H 7.501163 8.291844 8.209250 7.348474 6.484655 42 H 4.062535 5.021652 5.109834 4.182203 2.926664 43 H 4.460262 5.698498 6.168127 5.493025 4.181481 21 22 23 24 25 21 C 0.000000 22 C 1.384069 0.000000 23 C 3.798082 2.429464 0.000000 24 C 3.533204 2.226439 1.401111 0.000000 25 C 4.809959 3.607078 2.553333 1.471692 0.000000 26 C 6.029788 4.734241 3.021478 2.509329 1.401772 27 C 7.227362 5.991072 4.406440 3.778723 2.422395 28 C 7.420695 6.334916 5.219834 4.268026 2.796557 29 C 6.474108 5.549446 4.970804 3.758570 2.422663 30 C 5.108079 4.164782 3.794719 2.479478 1.402338 31 C 8.800357 7.748978 6.624596 5.698004 4.226556 32 H 6.612079 7.822805 9.868807 10.026912 11.370648 33 H 4.660156 5.286972 6.628920 7.230488 8.675495 34 H 3.876513 4.598548 6.246325 6.583599 7.952894 35 H 6.015563 7.071261 9.157463 8.893000 9.923455 36 H 1.085042 2.090130 4.464307 3.872889 4.928446 37 H 4.844388 3.492224 1.081488 2.236775 2.942362 38 H 6.214630 4.851072 2.716701 2.747899 2.167237 39 H 8.163440 6.880924 5.061154 4.655226 3.406112 40 H 6.953792 6.190262 5.916153 4.626649 3.406794 41 H 4.475552 3.773493 4.067812 2.668601 2.149014 42 H 2.700470 3.899829 6.111273 5.918568 7.111736 43 H 2.771241 3.491651 5.225336 5.395530 6.708860 26 27 28 29 30 26 C 0.000000 27 C 1.386028 0.000000 28 C 2.411209 1.401718 0.000000 29 C 2.791680 2.428897 1.402197 0.000000 30 C 2.417455 2.791113 2.410773 1.385360 0.000000 31 C 3.717761 2.451245 1.429999 2.453285 3.718379 32 H 12.508517 13.758378 13.977744 12.975402 11.646671 33 H 9.528085 10.879309 11.438126 10.745929 9.376903 34 H 8.960517 10.241189 10.619548 9.791730 8.446192 35 H 11.170365 12.193483 12.104910 10.969314 9.826644 36 H 6.257160 7.328028 7.315610 6.221243 4.922621 37 H 2.889524 4.223345 5.271997 5.308652 4.318407 38 H 1.084690 2.129684 3.386528 3.876243 3.408356 39 H 2.148118 1.084456 2.158266 3.410874 3.875556 40 H 3.876274 3.410814 2.158622 1.084608 2.148082 41 H 3.396360 3.875201 3.397213 2.146671 1.084153 42 H 8.315777 9.465225 9.574956 8.554654 7.268471 43 H 7.718817 8.968512 9.326803 8.515782 7.191089 31 32 33 34 35 31 C 0.000000 32 H 15.337269 0.000000 33 H 12.856631 4.164471 0.000000 34 H 12.006100 5.225104 3.855468 0.000000 35 H 13.310106 6.176636 7.358853 4.266654 0.000000 36 H 8.632469 6.800908 5.440473 4.512400 5.830739 37 H 6.604189 10.708198 7.239254 6.993916 10.082025 38 H 4.579030 12.509135 9.257631 8.875978 11.451564 39 H 2.672814 14.643528 11.596654 11.054847 13.160733 40 H 2.675665 13.317262 11.374885 10.307796 11.087677 41 H 4.597018 10.898702 8.948396 7.894375 8.966243 42 H 10.897572 4.585233 3.833808 4.529286 6.147930 43 H 10.700915 5.131897 2.764944 4.512034 7.251470 36 37 38 39 40 36 H 0.000000 37 H 5.542735 0.000000 38 H 6.614232 2.218449 0.000000 39 H 8.329915 4.666282 2.452163 0.000000 40 H 6.543179 6.333726 4.960801 4.305514 0.000000 41 H 4.111424 4.801270 4.302188 4.959654 2.479747 42 H 2.679785 7.086366 8.488768 10.398315 8.891397 43 H 3.317147 6.056086 7.680846 9.790653 9.046810 41 42 43 41 H 0.000000 42 H 6.528590 0.000000 43 H 6.678109 1.782349 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): 0.3150301 0.0583424 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 2801.4004013038 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-83015.chk" B after Tr= 0.001061 -0.000532 0.000249 Rot= 1.000000 0.000009 -0.000003 -0.000038 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37171200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3301. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3335 226. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2686. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 2557 1769. Error on total polarization charges = 0.00821 SCF Done: E(RAPF) = -1753.54017654 A.U. after 7 cycles NFock= 7 Conv=0.95D-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 -0.000005741 -0.000002848 0.000010814 2 9 -0.000001262 -0.000002904 -0.000001897 3 9 0.000002360 0.000000923 0.000002680 4 8 -0.000004916 -0.000019152 -0.000000014 5 1 0.000002635 0.000002649 -0.000001934 6 7 0.000001145 -0.000004996 -0.000004802 7 7 -0.000000129 -0.000001293 -0.000005033 8 7 0.000002045 -0.000003881 -0.000000963 9 7 0.000000842 -0.000003602 -0.000001006 10 7 0.000002376 0.000000301 0.000002530 11 6 -0.000002293 0.000009401 0.000002684 12 6 -0.000003019 0.000002700 -0.000000549 13 6 -0.000001832 -0.000005502 0.000006212 14 6 -0.000021965 0.000043703 -0.000016059 15 6 0.000019633 -0.000031329 0.000014893 16 6 0.000002067 0.000009101 -0.000004494 17 6 -0.000003849 0.000006280 -0.000001297 18 6 -0.000002801 -0.000009341 -0.000000374 19 6 0.000002577 0.000008422 0.000009598 20 6 -0.000006721 0.000002044 -0.000014528 21 6 0.000001553 -0.000011346 0.000007011 22 6 0.000009251 0.000007538 -0.000002788 23 6 0.000006788 -0.000002793 -0.000014526 24 6 -0.000003757 0.000006387 0.000011894 25 6 0.000000972 0.000002513 -0.000000427 26 6 0.000002929 -0.000002194 -0.000007465 27 6 -0.000000420 0.000005374 0.000007196 28 6 0.000003334 -0.000004891 -0.000002307 29 6 -0.000000274 0.000003597 0.000003790 30 6 0.000003250 -0.000006552 -0.000003149 31 6 -0.000000584 0.000000433 -0.000000369 32 1 -0.000001167 -0.000000812 -0.000001611 33 1 -0.000000968 0.000001718 0.000002236 34 1 -0.000002260 -0.000000984 0.000005377 35 1 -0.000002528 -0.000001866 -0.000000446 36 1 -0.000004856 0.000000800 -0.000000552 37 1 0.000001025 -0.000001137 0.000000549 38 1 0.000000662 0.000000403 0.000000729 39 1 0.000001814 0.000000265 -0.000000239 40 1 0.000001151 -0.000001153 0.000000188 41 1 0.000000332 0.000000633 -0.000000235 42 1 0.000001369 0.000001376 -0.000001742 43 1 0.000001233 0.000002015 0.000000423 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043703 RMS 0.000007378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023203 RMS 0.000003081 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= -2.24D-08 DEPred=-1.80D-08 R= 1.24D+00 Trust test= 1.24D+00 RLast= 3.35D-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 --- 0.00063 0.00250 0.00367 0.00905 0.01182 Eigenvalues --- 0.01225 0.01480 0.01543 0.01725 0.01730 Eigenvalues --- 0.01785 0.01821 0.01984 0.02021 0.02048 Eigenvalues --- 0.02063 0.02064 0.02127 0.02132 0.02169 Eigenvalues --- 0.02172 0.02188 0.02199 0.02206 0.02221 Eigenvalues --- 0.02282 0.02299 0.02331 0.02387 0.02484 Eigenvalues --- 0.02503 0.02566 0.03456 0.04258 0.05186 Eigenvalues --- 0.05502 0.06379 0.06650 0.07129 0.07592 Eigenvalues --- 0.07899 0.08348 0.09556 0.12430 0.13064 Eigenvalues --- 0.15756 0.15873 0.15969 0.15982 0.16000 Eigenvalues --- 0.16003 0.16004 0.16009 0.16023 0.16093 Eigenvalues --- 0.16542 0.17652 0.20671 0.21817 0.22044 Eigenvalues --- 0.22643 0.22983 0.23526 0.23593 0.23797 Eigenvalues --- 0.23892 0.24020 0.24441 0.24936 0.24999 Eigenvalues --- 0.25018 0.25070 0.25396 0.25844 0.25901 Eigenvalues --- 0.27677 0.28474 0.31534 0.32892 0.34298 Eigenvalues --- 0.34414 0.34728 0.34954 0.35181 0.35313 Eigenvalues --- 0.35360 0.35379 0.35449 0.35521 0.35712 Eigenvalues --- 0.35828 0.35866 0.36333 0.36813 0.39250 Eigenvalues --- 0.40134 0.40818 0.41290 0.41690 0.42356 Eigenvalues --- 0.43405 0.44381 0.44692 0.45407 0.46231 Eigenvalues --- 0.46460 0.46607 0.46847 0.47276 0.49221 Eigenvalues --- 0.49343 0.51045 0.51489 0.52101 0.53457 Eigenvalues --- 0.53672 0.54415 0.55026 0.56162 0.57121 Eigenvalues --- 0.60462 0.66921 1.26355 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-1.83123566D-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: 1.45178 -0.45178 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00041690 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35227 0.00000 0.00003 0.00001 0.00004 3.35232 R2 3.19344 -0.00001 0.00001 -0.00003 -0.00002 3.19342 R3 2.54303 0.00000 -0.00001 0.00000 -0.00000 2.54303 R4 2.58656 0.00000 0.00002 0.00002 0.00005 2.58661 R5 1.82709 -0.00000 -0.00001 -0.00000 -0.00001 1.82707 R6 2.66293 0.00002 0.00002 0.00005 0.00007 2.66300 R7 2.56907 0.00001 0.00001 0.00001 0.00001 2.56908 R8 2.49445 0.00000 -0.00001 0.00000 -0.00001 2.49444 R9 2.55543 0.00000 0.00000 0.00000 0.00000 2.55544 R10 2.49581 -0.00000 -0.00000 -0.00000 -0.00001 2.49580 R11 2.54689 -0.00000 0.00001 -0.00000 0.00001 2.54690 R12 2.72365 0.00000 -0.00001 0.00000 -0.00001 2.72364 R13 2.53346 0.00000 -0.00001 0.00000 -0.00000 2.53346 R14 2.53437 0.00000 0.00000 -0.00001 -0.00001 2.53436 R15 2.19709 0.00000 0.00000 0.00000 0.00000 2.19709 R16 2.04404 0.00000 -0.00000 -0.00000 -0.00000 2.04404 R17 2.04140 0.00000 -0.00000 -0.00000 -0.00000 2.04139 R18 2.92732 0.00000 -0.00000 0.00001 0.00001 2.92733 R19 2.05600 0.00000 -0.00000 0.00000 -0.00000 2.05600 R20 2.06534 0.00000 -0.00001 -0.00000 -0.00001 2.06533 R21 2.96257 -0.00002 -0.00001 -0.00009 -0.00010 2.96247 R22 2.79140 0.00000 0.00002 0.00002 0.00003 2.79144 R23 2.64311 -0.00000 -0.00001 -0.00001 -0.00001 2.64310 R24 2.63802 0.00001 0.00000 0.00001 0.00002 2.63804 R25 2.62222 0.00000 0.00000 0.00000 0.00000 2.62222 R26 2.04743 0.00000 -0.00000 0.00000 -0.00000 2.04743 R27 2.64131 -0.00000 0.00001 -0.00001 0.00000 2.64132 R28 2.60670 0.00001 0.00000 0.00002 0.00002 2.60672 R29 2.05862 0.00000 -0.00000 0.00000 -0.00000 2.05862 R30 2.58297 -0.00000 -0.00001 -0.00000 -0.00002 2.58295 R31 2.61551 -0.00000 -0.00000 -0.00002 -0.00002 2.61549 R32 2.05043 0.00000 -0.00000 0.00000 -0.00000 2.05043 R33 2.64772 0.00001 -0.00000 0.00002 0.00001 2.64773 R34 2.04372 0.00000 -0.00000 0.00000 -0.00000 2.04372 R35 2.78109 -0.00000 0.00001 -0.00001 0.00000 2.78110 R36 2.64897 -0.00000 0.00000 -0.00000 -0.00000 2.64896 R37 2.65004 -0.00000 0.00001 -0.00000 0.00001 2.65004 R38 2.61921 0.00001 -0.00000 0.00001 0.00000 2.61922 R39 2.04977 -0.00000 -0.00001 -0.00000 -0.00001 2.04976 R40 2.64886 -0.00000 0.00000 -0.00000 0.00000 2.64886 R41 2.04933 -0.00000 -0.00000 -0.00000 -0.00000 2.04932 R42 2.64977 -0.00000 0.00000 0.00000 0.00001 2.64977 R43 2.70231 0.00000 -0.00001 0.00000 -0.00001 2.70230 R44 2.61795 0.00000 -0.00001 0.00000 -0.00001 2.61795 R45 2.04961 -0.00000 -0.00000 -0.00000 -0.00000 2.04961 R46 2.04875 0.00000 -0.00000 0.00000 -0.00000 2.04875 A1 1.55406 0.00000 -0.00001 -0.00000 -0.00001 1.55405 A2 1.90324 -0.00000 0.00000 -0.00001 -0.00001 1.90323 A3 1.78731 -0.00000 0.00000 -0.00001 -0.00001 1.78730 A4 1.78511 0.00000 0.00000 -0.00000 0.00000 1.78511 A5 1.91530 -0.00000 -0.00000 -0.00000 -0.00001 1.91529 A6 2.11136 0.00000 -0.00001 -0.00000 -0.00001 2.11135 A7 2.25598 0.00000 0.00002 0.00000 0.00002 2.25600 A8 1.95896 0.00000 0.00001 0.00000 0.00001 1.95898 A9 2.01127 -0.00000 -0.00000 0.00001 0.00000 2.01127 A10 2.15101 -0.00000 0.00001 -0.00001 -0.00000 2.15101 A11 2.12088 0.00000 -0.00000 0.00000 0.00000 2.12088 A12 1.92578 0.00000 0.00000 0.00001 0.00001 1.92579 A13 2.21560 0.00000 0.00001 0.00001 0.00002 2.21562 A14 2.14180 -0.00000 -0.00001 -0.00002 -0.00002 2.14178 A15 1.96120 0.00000 -0.00000 -0.00000 -0.00000 1.96120 A16 1.87763 -0.00000 0.00000 -0.00001 -0.00001 1.87762 A17 1.90841 0.00000 0.00002 0.00000 0.00002 1.90843 A18 1.92026 0.00000 -0.00001 0.00001 0.00000 1.92026 A19 1.88299 0.00000 -0.00001 0.00000 -0.00001 1.88298 A20 1.91323 -0.00000 0.00000 -0.00001 -0.00000 1.91323 A21 1.83674 0.00000 -0.00002 -0.00002 -0.00004 1.83669 A22 1.95112 -0.00000 -0.00000 -0.00001 -0.00001 1.95111 A23 1.95719 -0.00000 -0.00001 -0.00004 -0.00004 1.95715 A24 1.93206 -0.00000 0.00001 0.00002 0.00003 1.93209 A25 1.94139 -0.00001 0.00001 -0.00004 -0.00003 1.94135 A26 1.84752 0.00001 0.00001 0.00009 0.00010 1.84762 A27 2.09251 0.00000 0.00000 0.00003 0.00003 2.09254 A28 2.12472 0.00000 -0.00001 0.00000 -0.00001 2.12471 A29 2.06455 -0.00001 0.00000 -0.00003 -0.00003 2.06452 A30 2.07874 0.00000 -0.00000 0.00001 0.00001 2.07874 A31 2.13468 -0.00001 -0.00003 -0.00001 -0.00004 2.13464 A32 2.06797 0.00000 0.00003 0.00001 0.00004 2.06801 A33 2.06602 -0.00000 0.00000 -0.00001 -0.00000 2.06602 A34 2.09013 0.00000 -0.00000 0.00000 0.00000 2.09013 A35 2.12550 -0.00000 -0.00000 0.00000 -0.00000 2.12550 A36 2.06223 0.00000 0.00000 0.00001 0.00002 2.06225 A37 2.07060 -0.00000 -0.00001 -0.00002 -0.00002 2.07058 A38 2.14850 0.00000 0.00000 0.00000 0.00001 2.14851 A39 2.10455 -0.00000 -0.00001 -0.00004 -0.00005 2.10451 A40 2.05827 -0.00000 -0.00001 -0.00002 -0.00003 2.05823 A41 2.09791 -0.00000 -0.00000 -0.00001 -0.00001 2.09790 A42 2.12622 0.00000 0.00001 0.00004 0.00005 2.12627 A43 2.23153 0.00000 -0.00001 -0.00000 -0.00001 2.23152 A44 2.04217 -0.00000 -0.00001 0.00000 -0.00001 2.04216 A45 2.00945 -0.00000 0.00002 0.00000 0.00002 2.00947 A46 1.96578 -0.00000 -0.00000 -0.00000 -0.00001 1.96577 A47 2.19046 0.00000 -0.00001 0.00000 -0.00000 2.19046 A48 2.12572 0.00000 0.00001 0.00000 0.00001 2.12573 A49 1.94783 0.00000 0.00000 0.00001 0.00002 1.94785 A50 2.09936 -0.00000 -0.00001 -0.00000 -0.00001 2.09935 A51 2.23596 -0.00000 0.00001 -0.00001 -0.00000 2.23596 A52 1.99809 -0.00000 -0.00000 -0.00001 -0.00001 1.99808 A53 2.09594 0.00000 -0.00000 0.00001 0.00000 2.09595 A54 2.18911 0.00000 0.00001 0.00000 0.00001 2.18911 A55 2.12344 0.00000 0.00001 -0.00000 0.00001 2.12345 A56 2.08090 -0.00000 -0.00001 -0.00000 -0.00001 2.08089 A57 2.07884 0.00000 -0.00000 0.00000 -0.00000 2.07884 A58 2.10604 -0.00000 0.00000 -0.00000 -0.00000 2.10604 A59 2.10770 0.00000 0.00001 0.00000 0.00002 2.10772 A60 2.06943 -0.00000 -0.00001 -0.00000 -0.00001 2.06941 A61 2.09001 -0.00000 0.00000 -0.00000 -0.00000 2.09001 A62 2.09986 -0.00000 -0.00000 -0.00000 -0.00000 2.09986 A63 2.09331 0.00000 0.00000 0.00000 0.00000 2.09332 A64 2.09530 0.00000 -0.00000 0.00000 0.00000 2.09531 A65 2.09279 -0.00000 -0.00000 -0.00000 -0.00000 2.09279 A66 2.09509 -0.00000 0.00000 -0.00000 0.00000 2.09509 A67 2.08962 -0.00000 -0.00000 -0.00000 -0.00000 2.08961 A68 2.09298 0.00000 0.00000 0.00000 0.00000 2.09299 A69 2.10059 0.00000 -0.00000 0.00000 0.00000 2.10059 A70 2.10656 0.00000 0.00000 0.00000 0.00000 2.10656 A71 2.07775 0.00000 -0.00000 0.00000 -0.00000 2.07775 A72 2.09888 -0.00000 -0.00000 -0.00000 -0.00000 2.09887 A73 3.14104 -0.00000 -0.00001 -0.00001 -0.00001 3.14103 A74 3.14137 0.00000 -0.00000 0.00002 0.00002 3.14138 D1 -0.00581 -0.00000 -0.00001 -0.00001 -0.00003 -0.00584 D2 3.08316 0.00000 -0.00004 0.00002 -0.00002 3.08314 D3 -0.00004 0.00000 0.00002 0.00000 0.00002 -0.00001 D4 3.13353 0.00000 0.00007 -0.00001 0.00006 3.13360 D5 -2.88754 -0.00000 -0.00027 0.00005 -0.00022 -2.88776 D6 -0.78918 -0.00000 -0.00028 0.00006 -0.00022 -0.78940 D7 1.28261 0.00001 -0.00026 0.00014 -0.00013 1.28248 D8 0.00253 0.00000 -0.00000 -0.00000 -0.00000 0.00253 D9 3.13690 0.00000 0.00001 -0.00000 0.00001 3.13691 D10 -0.00478 -0.00000 -0.00001 0.00001 0.00001 -0.00477 D11 3.13760 0.00000 0.00000 -0.00000 0.00000 3.13761 D12 -0.00370 -0.00000 -0.00001 0.00002 0.00000 -0.00369 D13 -3.11301 -0.00000 -0.00004 0.00001 -0.00003 -3.11304 D14 0.00070 0.00000 0.00001 -0.00001 0.00000 0.00070 D15 -3.13381 0.00000 -0.00000 -0.00001 -0.00001 -3.13382 D16 0.00563 0.00000 0.00001 -0.00002 -0.00001 0.00563 D17 -3.13671 0.00000 0.00000 -0.00000 -0.00000 -3.13671 D18 3.11148 0.00000 0.00004 -0.00001 0.00003 3.11151 D19 -0.03086 -0.00000 0.00003 0.00000 0.00003 -0.03083 D20 1.78432 0.00000 0.00004 0.00005 0.00009 1.78440 D21 -0.33191 -0.00000 0.00005 0.00004 0.00009 -0.33182 D22 -2.40853 0.00000 0.00003 0.00005 0.00008 -2.40845 D23 -1.31803 0.00000 0.00001 0.00004 0.00005 -1.31799 D24 2.84893 -0.00000 0.00002 0.00003 0.00005 2.84898 D25 0.77231 0.00000 0.00000 0.00004 0.00004 0.77235 D26 0.01026 0.00000 0.00000 0.00002 0.00002 0.01028 D27 -3.08094 -0.00000 0.00003 -0.00001 0.00002 -3.08092 D28 -0.01050 -0.00000 0.00001 -0.00002 -0.00001 -0.01050 D29 3.14132 -0.00000 -0.00002 -0.00002 -0.00004 3.14128 D30 1.13821 0.00000 0.00003 -0.00004 -0.00001 1.13820 D31 -0.97268 0.00000 0.00004 -0.00003 0.00002 -0.97266 D32 -3.02162 -0.00000 0.00001 -0.00012 -0.00011 -3.02172 D33 -3.05335 -0.00000 0.00003 -0.00005 -0.00002 -3.05336 D34 1.11895 0.00000 0.00004 -0.00003 0.00001 1.11896 D35 -0.92999 -0.00000 0.00001 -0.00013 -0.00011 -0.93011 D36 -0.96684 -0.00000 0.00002 -0.00005 -0.00002 -0.96687 D37 -3.07773 0.00000 0.00003 -0.00003 -0.00000 -3.07773 D38 1.15651 -0.00000 0.00000 -0.00013 -0.00012 1.15639 D39 -0.04740 0.00000 -0.00001 0.00002 0.00001 -0.04740 D40 -3.13082 0.00000 0.00001 -0.00001 0.00000 -3.13082 D41 1.99423 0.00000 -0.00004 -0.00000 -0.00004 1.99419 D42 -1.08919 0.00000 -0.00001 -0.00003 -0.00004 -1.08923 D43 -2.18323 -0.00000 -0.00001 0.00001 -0.00000 -2.18323 D44 1.01653 -0.00000 0.00001 -0.00002 -0.00000 1.01653 D45 0.10605 0.00000 0.00019 0.00019 0.00038 0.10644 D46 -3.02577 0.00000 0.00015 0.00012 0.00027 -3.02550 D47 -1.94553 0.00000 0.00022 0.00027 0.00049 -1.94504 D48 1.20583 0.00000 0.00018 0.00020 0.00038 1.20621 D49 2.23800 0.00000 0.00020 0.00022 0.00041 2.23841 D50 -0.89382 0.00000 0.00016 0.00015 0.00030 -0.89352 D51 -3.10829 -0.00000 0.00004 -0.00005 -0.00001 -3.10830 D52 -0.03207 0.00000 0.00005 0.00002 0.00008 -0.03199 D53 -0.02288 -0.00000 0.00002 -0.00002 -0.00000 -0.02289 D54 3.05334 0.00000 0.00003 0.00005 0.00008 3.05342 D55 0.05954 0.00000 -0.00004 -0.00004 -0.00008 0.05946 D56 -3.12454 0.00000 -0.00009 0.00009 0.00000 -3.12454 D57 -3.02478 -0.00000 -0.00001 -0.00007 -0.00009 -3.02486 D58 0.07433 0.00000 -0.00007 0.00006 -0.00000 0.07433 D59 3.14136 -0.00000 0.00003 -0.00000 0.00002 3.14139 D60 -0.05980 -0.00000 0.00003 -0.00002 0.00002 -0.05978 D61 0.06263 -0.00000 0.00002 -0.00007 -0.00005 0.06258 D62 -3.13853 -0.00000 0.00002 -0.00009 -0.00006 -3.13859 D63 -3.11026 0.00000 -0.00002 -0.00000 -0.00002 -3.11028 D64 0.09467 0.00000 -0.00005 -0.00002 -0.00007 0.09460 D65 0.09171 0.00000 -0.00003 0.00002 -0.00001 0.09169 D66 -2.98655 0.00000 -0.00005 -0.00000 -0.00006 -2.98661 D67 -0.04008 0.00000 -0.00002 0.00003 0.00001 -0.04008 D68 3.03515 0.00000 0.00000 0.00005 0.00005 3.03520 D69 3.05563 0.00000 0.00002 0.00007 0.00009 3.05572 D70 -0.04252 -0.00000 0.00007 -0.00007 0.00000 -0.04252 D71 0.07990 -0.00000 0.00002 -0.00017 -0.00014 0.07976 D72 -3.11883 -0.00000 -0.00001 -0.00013 -0.00014 -3.11897 D73 -3.07131 -0.00000 0.00006 -0.00010 -0.00003 -3.07134 D74 0.01314 -0.00000 0.00003 -0.00006 -0.00003 0.01311 D75 0.00596 -0.00000 -0.00002 0.00001 -0.00001 0.00594 D76 3.13670 -0.00000 0.00001 0.00001 0.00002 3.13672 D77 -3.12683 -0.00000 -0.00008 0.00002 -0.00006 -3.12689 D78 0.00391 0.00000 -0.00004 0.00002 -0.00003 0.00388 D79 -3.07613 -0.00000 -0.00065 0.00004 -0.00060 -3.07673 D80 0.06535 -0.00000 -0.00064 0.00004 -0.00060 0.06475 D81 0.07688 -0.00000 -0.00069 0.00005 -0.00064 0.07624 D82 -3.06483 -0.00000 -0.00068 0.00004 -0.00063 -3.06546 D83 -3.13892 -0.00000 -0.00001 -0.00000 -0.00001 -3.13894 D84 0.00844 -0.00000 -0.00006 -0.00000 -0.00006 0.00838 D85 0.00279 -0.00000 -0.00002 0.00000 -0.00002 0.00277 D86 -3.13304 -0.00000 -0.00007 0.00000 -0.00007 -3.13311 D87 3.13921 0.00000 0.00001 0.00000 0.00001 3.13922 D88 -0.00126 0.00000 0.00001 0.00000 0.00001 -0.00125 D89 -0.00250 0.00000 0.00002 -0.00000 0.00002 -0.00248 D90 3.14022 0.00000 0.00002 0.00000 0.00002 3.14023 D91 -0.00104 0.00000 0.00001 -0.00000 0.00001 -0.00103 D92 -3.14067 -0.00000 -0.00001 -0.00000 -0.00001 -3.14068 D93 3.13491 0.00000 0.00006 -0.00000 0.00006 3.13497 D94 -0.00472 0.00000 0.00004 -0.00000 0.00004 -0.00469 D95 -0.00104 -0.00000 0.00001 0.00000 0.00001 -0.00103 D96 3.14136 -0.00000 0.00000 0.00000 0.00000 3.14136 D97 3.13861 0.00000 0.00003 -0.00000 0.00003 3.13863 D98 -0.00219 0.00000 0.00002 -0.00000 0.00002 -0.00217 D99 0.00132 0.00000 -0.00001 -0.00000 -0.00001 0.00131 D100 -3.14099 0.00000 -0.00000 0.00000 -0.00000 -3.14099 D101 -3.14107 0.00000 -0.00000 0.00000 -0.00000 -3.14107 D102 -0.00020 0.00000 0.00001 0.00000 0.00001 -0.00019 D103 0.00046 -0.00000 -0.00001 0.00000 -0.00001 0.00046 D104 3.14092 -0.00000 -0.00000 -0.00000 -0.00000 3.14092 D105 -3.14041 -0.00000 -0.00001 -0.00000 -0.00001 -3.14042 D106 0.00005 -0.00000 -0.00001 -0.00000 -0.00001 0.00004 Item Value Threshold Converged? Maximum Force 0.000023 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001715 0.000006 NO RMS Displacement 0.000417 0.000004 NO Predicted change in Energy=-9.156149D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188409 5.347773 7.722839 2 9 0 -0.344826 7.423430 1.454370 3 9 0 2.950861 10.166642 4.810039 4 8 0 2.719855 5.927374 5.037913 5 1 0 1.771778 5.742771 4.994754 6 7 0 5.178997 6.080318 1.628289 7 7 0 4.919098 8.144412 2.520273 8 7 0 4.750641 7.192241 3.465605 9 7 0 1.879993 7.719587 8.749452 10 7 0 -0.097347 9.160522 15.950046 11 6 0 5.173443 7.426851 1.441049 12 6 0 4.904984 5.971817 2.914968 13 6 0 4.413789 7.544980 4.821858 14 6 0 2.913315 7.319906 5.134201 15 6 0 2.012256 8.104182 4.119018 16 6 0 1.195909 7.403100 3.225523 17 6 0 0.435186 8.112721 2.307248 18 6 0 0.408420 9.510150 2.296877 19 6 0 1.248800 10.183733 3.158758 20 6 0 2.047785 9.496841 4.029421 21 6 0 2.561458 7.839603 6.471410 22 6 0 2.201906 7.117141 7.595862 23 6 0 1.753232 5.496162 9.348976 24 6 0 1.635935 6.839042 9.731133 25 6 0 1.266475 7.314722 11.073933 26 6 0 1.079202 6.427733 12.143113 27 6 0 0.728287 6.898146 13.398759 28 6 0 0.559719 8.274508 13.603762 29 6 0 0.746992 9.170764 12.541774 30 6 0 1.097318 8.689845 11.290693 31 6 0 0.197416 8.763541 14.897775 32 1 0 5.368249 7.893362 0.484804 33 1 0 4.809867 5.058391 3.483796 34 1 0 1.179423 6.320585 3.183565 35 1 0 -0.313825 10.013734 1.655392 36 1 0 2.574210 8.916876 6.600378 37 1 0 1.594440 4.613757 9.953759 38 1 0 1.210744 5.359633 12.007457 39 1 0 0.585676 6.206866 14.222067 40 1 0 0.616546 10.235366 12.702946 41 1 0 1.243655 9.375051 10.463370 42 1 0 4.670415 8.592907 4.962264 43 1 0 4.996315 6.928914 5.511506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072435 0.000000 3 F 5.682185 5.444931 0.000000 4 O 2.797713 4.946942 4.251668 0.000000 5 H 2.787840 4.454094 4.582029 0.966846 0.000000 6 N 6.828160 5.687426 5.637922 4.206697 4.801683 7 N 6.507269 5.418935 3.634062 4.011289 4.668679 8 N 5.300107 5.482910 3.727436 2.862889 3.648683 9 N 2.602798 7.632545 4.759601 4.206294 4.244675 10 N 9.351400 14.601485 11.593257 11.724527 11.627256 11 C 7.259054 5.518286 4.878158 4.604992 5.199641 12 C 5.557412 5.639240 5.000644 3.046909 3.767618 13 C 4.265645 5.830880 3.002234 2.352178 3.202822 14 C 3.334043 4.916031 2.865379 1.409200 1.951899 15 C 4.540522 3.622100 2.369015 2.466487 2.530021 16 C 5.043340 2.347607 3.636992 2.790151 2.493692 17 C 6.328298 1.345712 4.100144 4.177558 3.824374 18 C 7.066457 2.373099 3.634690 5.068757 4.830159 19 C 6.715669 3.614395 2.371504 4.879736 4.833894 20 C 5.556607 4.080993 1.368775 3.769594 3.886013 21 C 2.813264 5.812949 2.885637 2.395125 2.683433 22 C 1.773970 6.655643 4.197761 2.868261 2.973157 23 C 1.689888 8.392914 6.621906 4.439095 4.361239 24 C 2.561710 8.530518 6.084334 4.902279 4.863491 25 C 3.993580 9.754184 7.085687 6.361650 6.299427 26 C 4.683532 10.829057 8.441357 7.309307 7.214420 27 C 6.062317 12.003996 9.454576 8.649422 8.546992 28 C 6.767841 12.212709 9.307378 9.140514 9.055043 29 C 6.317838 11.277223 8.101144 8.409500 8.352175 30 C 5.008943 10.021817 6.900392 7.025747 6.984195 31 C 8.192145 13.520912 10.550477 10.565199 10.472511 32 H 8.305453 5.813787 5.451534 5.622268 6.156240 33 H 4.992521 6.023524 5.595450 2.745644 3.461410 34 H 4.750729 2.555331 4.536029 2.442571 1.991271 35 H 8.052719 2.598278 4.542395 6.110892 5.808804 36 H 3.761284 6.101848 2.215647 3.376334 3.646487 37 H 2.422516 9.159401 7.689750 5.211304 5.088993 38 H 4.394760 10.864929 8.828258 7.153620 7.045534 39 H 6.748834 12.859235 10.481421 9.433001 9.314801 40 H 7.152677 11.634504 8.231144 9.040766 8.996344 41 H 4.962060 9.353832 5.958297 6.595546 6.586207 42 H 4.930723 6.231022 2.335954 3.303858 4.065271 43 H 3.908239 6.725524 3.893432 2.531727 3.474421 6 7 8 9 10 6 N 0.000000 7 N 2.263551 0.000000 8 N 2.189883 1.352280 0.000000 9 N 8.017579 6.944012 6.036369 0.000000 10 N 15.570491 14.372057 13.536558 7.604915 0.000000 11 C 1.359500 1.320723 2.081497 8.021549 15.533764 12 C 1.320000 2.208201 1.347759 6.800475 14.321467 13 C 3.595783 2.431450 1.441290 4.677242 12.115977 14 C 4.354459 3.396409 2.485212 3.781208 11.376927 15 C 4.508658 3.317731 2.959280 4.648260 12.063975 16 C 4.490645 3.861225 3.569065 5.575116 12.910249 17 C 5.205323 4.489082 4.562043 6.613926 13.693335 18 C 5.913473 4.718195 5.059004 6.856192 13.667007 19 C 5.884453 4.247067 4.615850 6.142172 12.902563 20 C 5.219439 3.514404 3.596457 5.046333 12.116766 21 C 5.779482 4.611167 3.774449 2.380813 9.932704 22 C 6.749074 5.848079 4.853938 1.340648 8.902492 23 C 8.466765 7.979168 6.817272 2.306321 7.773436 24 C 8.876093 8.029923 7.005926 1.341128 6.860642 25 C 10.298144 9.337834 8.369055 2.437937 5.389199 26 C 11.291170 10.501944 9.453204 3.718479 4.831681 27 C 12.610378 11.724229 10.720699 4.859759 3.508430 28 C 13.021680 11.910703 11.023491 5.061165 2.592644 29 C 12.177753 10.903685 10.115364 4.215604 3.511315 30 C 10.808875 9.582472 8.764792 2.830528 4.833047 31 C 14.425501 13.261982 12.405457 6.459318 1.162650 32 H 2.151860 2.099498 3.123809 8.972319 16.451509 33 H 2.150232 3.234785 2.134749 6.587356 14.011268 34 H 4.298046 4.213249 3.686859 5.781617 13.140716 35 H 6.756004 5.623688 6.073427 7.771848 14.321730 36 H 6.289089 4.768906 4.187842 2.556160 9.726915 37 H 9.182227 8.875562 7.662005 3.343363 7.713020 38 H 11.135238 10.559997 9.426163 4.078219 5.630441 39 H 13.405888 12.627930 11.576673 5.823495 3.489486 40 H 12.677871 11.250373 10.567868 4.853408 3.494080 41 H 10.217672 8.838334 8.126027 2.466375 5.652250 42 H 4.205609 2.495258 2.051412 4.784551 11.991043 43 H 3.979053 3.229686 2.077356 4.562994 11.827451 11 12 13 14 15 11 C 0.000000 12 C 2.088452 0.000000 13 C 3.467116 2.520385 0.000000 14 C 4.331164 3.272473 1.549076 0.000000 15 C 4.198023 3.790064 2.563991 1.567671 0.000000 16 C 4.359551 3.987762 3.594880 2.568941 1.398668 17 C 4.865367 4.993184 4.740767 3.842050 2.402028 18 C 5.270486 5.755078 5.126442 4.372880 2.805216 19 C 5.094481 5.582772 4.443655 3.856746 2.414435 20 C 4.555685 4.672406 3.167916 2.590122 1.395991 21 C 5.683077 4.650700 2.497790 1.477165 2.430097 22 C 6.841613 5.525320 3.573593 2.570407 3.619207 23 C 8.829536 7.180267 5.636578 4.736683 5.849899 24 C 9.032440 7.609130 5.684699 4.795281 5.765243 25 C 10.395644 9.033872 7.003360 6.163808 7.039196 26 C 11.501965 10.000155 8.122098 7.299643 8.250282 27 C 12.768154 11.323107 9.357593 8.558922 9.445459 28 C 13.035972 11.765799 9.618103 8.842180 9.596835 29 C 12.077284 10.963464 8.699751 7.936672 8.583781 30 C 10.734310 9.593683 7.359043 6.563304 7.253484 31 C 14.409408 13.173556 10.990304 10.236579 10.950342 32 H 1.081659 3.132515 4.454481 5.288898 4.951226 33 H 3.148746 1.080259 2.851388 3.381597 4.184134 34 H 4.495818 3.751478 3.826783 2.794639 2.179426 35 H 6.070257 6.720088 6.202546 5.456487 3.889280 36 H 5.966143 5.261950 2.903323 2.194306 2.670844 37 H 9.653444 7.896113 6.548069 5.682500 6.811889 38 H 11.472808 9.833388 8.165051 7.347316 8.390615 39 H 13.634162 12.106285 10.237623 9.447013 10.378175 40 H 12.469298 11.505349 9.152529 8.429766 8.953981 41 H 10.031998 9.053490 6.724995 5.950749 6.515877 42 H 3.743217 3.334150 1.087990 2.176578 2.831205 43 H 4.104623 2.768823 1.092926 2.152700 3.496410 16 17 18 19 20 16 C 0.000000 17 C 1.387620 0.000000 18 C 2.433553 1.397724 0.000000 19 C 2.781936 2.382462 1.379417 0.000000 20 C 2.399103 2.735351 2.385247 1.366839 0.000000 21 C 3.548386 4.683575 4.985281 4.265171 2.995599 22 C 4.493737 5.664091 6.084598 5.477252 4.290249 23 C 6.437678 7.626897 8.225127 7.781168 6.662572 24 C 6.544826 7.627459 7.994359 7.384643 6.304209 25 C 7.849225 8.842093 9.088062 8.419117 7.416013 26 C 8.971531 9.999909 10.339226 9.739349 8.728664 27 C 10.196489 11.161663 11.409499 10.766784 9.812176 28 C 10.434172 11.298359 11.375208 10.640399 9.766087 29 C 9.493087 10.293794 10.256107 9.450868 8.617340 30 C 8.167765 9.026282 9.057384 8.269402 7.367544 31 C 11.793611 12.609579 12.624760 11.871262 11.049105 32 H 5.016006 5.263509 5.522455 5.419011 5.114775 33 H 4.315677 5.463610 6.371788 6.249478 5.256106 34 H 1.083453 2.129218 3.399115 3.863850 3.399724 35 H 3.400002 2.144711 1.089375 2.175041 3.388272 36 H 3.947262 4.863441 4.854147 3.899536 2.687621 37 H 7.294410 8.488566 9.165650 8.792959 7.690762 38 H 9.016559 10.113112 10.590839 10.078336 9.025862 39 H 11.078237 12.067222 12.375510 11.775058 10.809798 40 H 9.908529 10.611742 10.433385 9.565247 8.821786 41 H 7.501819 8.292733 8.210205 7.349241 6.485149 42 H 4.062524 5.021639 5.109816 4.182201 2.926685 43 H 4.460230 5.698470 6.168095 5.493007 4.181466 21 22 23 24 25 21 C 0.000000 22 C 1.384060 0.000000 23 C 3.798069 2.429463 0.000000 24 C 3.533201 2.226443 1.401117 0.000000 25 C 4.809958 3.607083 2.553345 1.471694 0.000000 26 C 6.029815 4.734262 3.021480 2.509336 1.401772 27 C 7.227380 5.991087 4.406452 3.778730 2.422395 28 C 7.420684 6.334915 5.219855 4.268027 2.796557 29 C 6.474071 5.549431 4.970832 3.758570 2.422666 30 C 5.108043 4.164767 3.794746 2.479477 1.402342 31 C 8.800340 7.748971 6.624613 5.698001 4.226551 32 H 6.612141 7.822748 9.868559 10.026782 11.370533 33 H 4.660078 5.286681 6.628348 7.230062 8.675070 34 H 3.876514 4.598732 6.246697 6.583908 7.953225 35 H 6.015657 7.071657 9.158188 8.893696 9.924259 36 H 1.085040 2.090130 4.464312 3.872904 4.928465 37 H 4.844374 3.492223 1.081488 2.236778 2.942374 38 H 6.214699 4.851124 2.716699 2.747923 2.167243 39 H 8.163468 6.880944 5.061156 4.655230 3.406109 40 H 6.953733 6.190235 5.916184 4.626645 3.406795 41 H 4.475483 3.773460 4.067840 2.668594 2.149015 42 H 2.700498 3.899649 6.110895 5.918296 7.111474 43 H 2.771154 3.491230 5.224609 5.394950 6.708290 26 27 28 29 30 26 C 0.000000 27 C 1.386030 0.000000 28 C 2.411211 1.401718 0.000000 29 C 2.791686 2.428902 1.402200 0.000000 30 C 2.417457 2.791113 2.410769 1.385358 0.000000 31 C 3.717756 2.451238 1.429995 2.453285 3.718373 32 H 12.508403 13.758268 13.977635 12.975295 11.646564 33 H 9.527682 10.878902 11.437696 10.745489 9.376466 34 H 8.960749 10.241450 10.619904 9.792169 8.446635 35 H 11.171043 12.194242 12.105847 10.970380 9.827666 36 H 6.257219 7.328075 7.315613 6.221203 4.922581 37 H 2.889507 4.223350 5.272027 5.308700 4.318450 38 H 1.084686 2.129674 3.386520 3.876245 3.408361 39 H 2.148116 1.084454 2.158267 3.410879 3.875553 40 H 3.876278 3.410818 2.158625 1.084607 2.148078 41 H 3.396360 3.875200 3.397209 2.146665 1.084152 42 H 8.315610 9.465043 9.574690 8.554305 7.268111 43 H 7.718365 8.968042 9.326233 8.515122 7.190414 31 32 33 34 35 31 C 0.000000 32 H 15.337159 0.000000 33 H 12.856196 4.164470 0.000000 34 H 12.006460 5.225246 3.855308 0.000000 35 H 13.311087 6.176748 7.358717 4.266667 0.000000 36 H 8.632465 6.801064 5.440511 4.512290 5.830671 37 H 6.604217 10.707873 7.238584 6.994357 10.082862 38 H 4.579013 12.509042 9.257280 8.876118 11.452083 39 H 2.672810 14.643416 11.596260 11.055043 13.161408 40 H 2.675670 13.317156 11.374434 10.308295 11.088875 41 H 4.597011 10.898598 8.947954 7.894899 8.967392 42 H 10.897303 4.585191 3.833813 4.529265 6.147910 43 H 10.700342 5.131883 2.765001 4.511988 7.251435 36 37 38 39 40 36 H 0.000000 37 H 5.542738 0.000000 38 H 6.614341 2.218384 0.000000 39 H 8.329980 4.666267 2.452144 0.000000 40 H 6.543104 6.333782 4.960801 4.305519 0.000000 41 H 4.111326 4.801320 4.302193 4.959651 2.479740 42 H 2.680009 7.085921 8.488706 10.398184 8.890989 43 H 3.317262 6.055272 7.680531 9.790248 9.046094 41 42 43 41 H 0.000000 42 H 6.528139 0.000000 43 H 6.677349 1.782344 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): 0.3150300 0.0583410 0.0552097 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 2801.3901574752 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-83015.chk" B after Tr= 0.000324 -0.000148 0.000043 Rot= 1.000000 0.000002 -0.000001 -0.000012 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2138. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 2428 2272. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2138. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2465 1695. Error on total polarization charges = 0.00821 SCF Done: E(RAPF) = -1753.54017655 A.U. after 7 cycles NFock= 7 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 -0.000004800 0.000003732 0.000006872 2 9 -0.000002681 -0.000003434 -0.000003805 3 9 -0.000002769 -0.000004084 -0.000005122 4 8 0.000004917 -0.000003999 0.000003162 5 1 -0.000003789 0.000002128 -0.000001748 6 7 0.000002084 0.000000543 -0.000007181 7 7 -0.000000558 -0.000001841 -0.000003294 8 7 0.000004679 -0.000002838 -0.000004419 9 7 0.000001047 -0.000001149 0.000002449 10 7 0.000002658 -0.000000449 -0.000000621 11 6 -0.000002670 0.000004755 -0.000000298 12 6 -0.000005017 0.000004094 0.000007311 13 6 -0.000004179 -0.000003607 0.000005537 14 6 -0.000021909 0.000017756 -0.000006224 15 6 0.000013934 -0.000014972 0.000007095 16 6 0.000002108 0.000005638 -0.000002806 17 6 -0.000002217 0.000010717 0.000003644 18 6 -0.000000602 -0.000010632 -0.000002425 19 6 -0.000004262 0.000002363 0.000001211 20 6 0.000003904 0.000003339 0.000005314 21 6 0.000005015 -0.000008266 -0.000001663 22 6 0.000006428 -0.000001763 -0.000003049 23 6 0.000005903 -0.000003393 -0.000010871 24 6 -0.000004419 0.000006098 0.000010963 25 6 0.000001302 0.000003988 -0.000002265 26 6 0.000002342 0.000000380 -0.000005429 27 6 0.000000049 0.000007019 0.000004059 28 6 0.000003533 -0.000005034 -0.000004917 29 6 -0.000000467 0.000000320 0.000005805 30 6 0.000003355 -0.000008656 -0.000004416 31 6 -0.000001261 0.000002239 0.000005894 32 1 -0.000000732 -0.000000345 -0.000002620 33 1 -0.000000847 -0.000000257 0.000001256 34 1 -0.000003054 -0.000001193 0.000000887 35 1 -0.000002569 -0.000000550 0.000000138 36 1 -0.000003530 0.000001369 0.000001079 37 1 0.000000873 -0.000001792 0.000000882 38 1 0.000001242 -0.000001172 -0.000000213 39 1 0.000001577 -0.000000091 0.000001064 40 1 0.000000837 -0.000000200 0.000000698 41 1 0.000000590 0.000000948 -0.000000906 42 1 0.000000757 0.000002301 -0.000001653 43 1 0.000003195 -0.000000010 0.000000621 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021909 RMS 0.000004963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013143 RMS 0.000002382 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= -1.23D-08 DEPred=-9.16D-09 R= 1.34D+00 Trust test= 1.34D+00 RLast= 1.66D-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 --- 0.00063 0.00254 0.00341 0.00833 0.01135 Eigenvalues --- 0.01195 0.01504 0.01531 0.01703 0.01731 Eigenvalues --- 0.01785 0.01821 0.01971 0.02020 0.02055 Eigenvalues --- 0.02063 0.02064 0.02127 0.02132 0.02169 Eigenvalues --- 0.02172 0.02186 0.02199 0.02201 0.02206 Eigenvalues --- 0.02294 0.02299 0.02319 0.02379 0.02486 Eigenvalues --- 0.02496 0.02527 0.03507 0.04275 0.05198 Eigenvalues --- 0.05502 0.06100 0.06466 0.07141 0.07591 Eigenvalues --- 0.07999 0.08351 0.09567 0.12458 0.13073 Eigenvalues --- 0.15728 0.15907 0.15943 0.15983 0.15996 Eigenvalues --- 0.16003 0.16004 0.16008 0.16086 0.16151 Eigenvalues --- 0.16419 0.17603 0.20097 0.21552 0.22041 Eigenvalues --- 0.22597 0.22965 0.23441 0.23599 0.23798 Eigenvalues --- 0.23908 0.24006 0.24632 0.24908 0.25002 Eigenvalues --- 0.25029 0.25072 0.25361 0.25850 0.25970 Eigenvalues --- 0.27627 0.28373 0.31277 0.32870 0.34267 Eigenvalues --- 0.34379 0.34551 0.34956 0.35158 0.35316 Eigenvalues --- 0.35358 0.35383 0.35449 0.35524 0.35707 Eigenvalues --- 0.35832 0.35864 0.36351 0.36583 0.39244 Eigenvalues --- 0.40166 0.41069 0.41521 0.41872 0.42361 Eigenvalues --- 0.43239 0.44468 0.44852 0.45404 0.46360 Eigenvalues --- 0.46476 0.46621 0.46821 0.47480 0.49264 Eigenvalues --- 0.49364 0.50773 0.51489 0.52088 0.53543 Eigenvalues --- 0.53851 0.54420 0.55211 0.56592 0.58978 Eigenvalues --- 0.61331 0.69954 1.26527 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-3.94803892D-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: 1.67817 -0.67817 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00035744 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35232 -0.00000 0.00003 -0.00001 0.00001 3.35233 R2 3.19342 -0.00001 -0.00001 -0.00001 -0.00002 3.19340 R3 2.54303 0.00001 -0.00000 0.00001 0.00000 2.54303 R4 2.58661 -0.00001 0.00003 -0.00001 0.00002 2.58663 R5 1.82707 0.00000 -0.00001 0.00000 -0.00001 1.82707 R6 2.66300 0.00000 0.00005 -0.00000 0.00005 2.66305 R7 2.56908 0.00000 0.00001 -0.00000 0.00001 2.56909 R8 2.49444 0.00001 -0.00001 0.00001 0.00000 2.49444 R9 2.55544 0.00000 0.00000 0.00000 0.00001 2.55544 R10 2.49580 -0.00000 -0.00001 -0.00000 -0.00001 2.49580 R11 2.54690 -0.00001 0.00000 -0.00001 -0.00000 2.54689 R12 2.72364 0.00001 -0.00000 0.00001 0.00001 2.72365 R13 2.53346 0.00000 -0.00000 0.00001 0.00000 2.53346 R14 2.53436 0.00000 -0.00000 0.00000 -0.00000 2.53436 R15 2.19709 -0.00000 0.00000 -0.00000 0.00000 2.19709 R16 2.04404 0.00000 -0.00000 0.00000 0.00000 2.04404 R17 2.04139 0.00000 -0.00000 0.00000 -0.00000 2.04139 R18 2.92733 0.00000 0.00001 0.00001 0.00001 2.92734 R19 2.05600 0.00000 -0.00000 0.00000 0.00000 2.05601 R20 2.06533 0.00000 -0.00000 0.00000 0.00000 2.06533 R21 2.96247 -0.00001 -0.00007 -0.00002 -0.00009 2.96237 R22 2.79144 -0.00000 0.00002 -0.00000 0.00002 2.79145 R23 2.64310 0.00000 -0.00001 0.00000 -0.00000 2.64310 R24 2.63804 0.00000 0.00001 0.00000 0.00001 2.63805 R25 2.62222 0.00000 0.00000 0.00000 0.00000 2.62223 R26 2.04743 0.00000 -0.00000 0.00000 0.00000 2.04743 R27 2.64132 -0.00001 0.00000 -0.00001 -0.00001 2.64130 R28 2.60672 0.00000 0.00001 0.00000 0.00002 2.60674 R29 2.05862 0.00000 -0.00000 0.00000 0.00000 2.05862 R30 2.58295 0.00000 -0.00001 0.00001 -0.00000 2.58295 R31 2.61549 0.00000 -0.00001 -0.00000 -0.00001 2.61548 R32 2.05043 0.00000 -0.00000 0.00000 0.00000 2.05043 R33 2.64773 0.00001 0.00001 0.00001 0.00002 2.64774 R34 2.04372 0.00000 -0.00000 0.00000 0.00000 2.04372 R35 2.78110 -0.00000 0.00000 -0.00001 -0.00000 2.78110 R36 2.64896 -0.00000 -0.00000 -0.00000 -0.00000 2.64896 R37 2.65004 -0.00001 0.00000 -0.00001 -0.00000 2.65004 R38 2.61922 0.00001 0.00000 0.00000 0.00001 2.61922 R39 2.04976 0.00000 -0.00000 0.00000 -0.00000 2.04976 R40 2.64886 -0.00000 0.00000 -0.00001 -0.00001 2.64886 R41 2.04932 0.00000 -0.00000 0.00000 -0.00000 2.04932 R42 2.64977 -0.00000 0.00000 -0.00000 0.00000 2.64977 R43 2.70230 0.00001 -0.00001 0.00001 0.00000 2.70230 R44 2.61795 0.00001 -0.00000 0.00001 0.00000 2.61795 R45 2.04961 -0.00000 -0.00000 0.00000 -0.00000 2.04961 R46 2.04875 0.00000 -0.00000 0.00000 0.00000 2.04875 A1 1.55405 0.00000 -0.00001 0.00001 0.00000 1.55405 A2 1.90323 -0.00001 -0.00001 -0.00002 -0.00003 1.90320 A3 1.78730 -0.00000 -0.00000 0.00000 -0.00000 1.78730 A4 1.78511 0.00000 0.00000 0.00000 0.00000 1.78511 A5 1.91529 -0.00000 -0.00000 -0.00000 -0.00000 1.91529 A6 2.11135 0.00000 -0.00001 0.00001 -0.00000 2.11134 A7 2.25600 -0.00000 0.00001 -0.00001 0.00001 2.25601 A8 1.95898 0.00000 0.00001 0.00001 0.00001 1.95899 A9 2.01127 -0.00000 0.00000 -0.00000 -0.00000 2.01127 A10 2.15101 -0.00000 -0.00000 -0.00000 -0.00001 2.15100 A11 2.12088 0.00000 0.00000 0.00001 0.00001 2.12089 A12 1.92579 -0.00000 0.00000 -0.00000 0.00000 1.92579 A13 2.21562 0.00000 0.00001 0.00000 0.00001 2.21563 A14 2.14178 -0.00000 -0.00002 -0.00000 -0.00002 2.14176 A15 1.96120 0.00000 -0.00000 0.00001 0.00000 1.96120 A16 1.87762 -0.00000 -0.00000 -0.00002 -0.00002 1.87760 A17 1.90843 -0.00000 0.00001 0.00000 0.00002 1.90845 A18 1.92026 0.00000 0.00000 -0.00000 -0.00000 1.92026 A19 1.88298 0.00000 -0.00001 0.00002 0.00001 1.88299 A20 1.91323 -0.00000 -0.00000 -0.00000 -0.00001 1.91322 A21 1.83669 0.00000 -0.00003 0.00000 -0.00003 1.83667 A22 1.95111 -0.00000 -0.00001 0.00001 0.00001 1.95111 A23 1.95715 -0.00000 -0.00003 -0.00002 -0.00005 1.95710 A24 1.93209 -0.00000 0.00002 -0.00000 0.00001 1.93210 A25 1.94135 -0.00000 -0.00002 -0.00002 -0.00004 1.94131 A26 1.84762 0.00001 0.00007 0.00003 0.00010 1.84772 A27 2.09254 0.00000 0.00002 0.00002 0.00004 2.09258 A28 2.12471 0.00000 -0.00000 -0.00000 -0.00001 2.12471 A29 2.06452 -0.00000 -0.00002 -0.00001 -0.00003 2.06449 A30 2.07874 0.00000 0.00001 0.00001 0.00002 2.07876 A31 2.13464 -0.00000 -0.00003 0.00001 -0.00002 2.13462 A32 2.06801 -0.00000 0.00003 -0.00002 0.00000 2.06802 A33 2.06602 -0.00000 -0.00000 -0.00000 -0.00000 2.06602 A34 2.09013 0.00000 0.00000 0.00000 0.00001 2.09014 A35 2.12550 0.00000 -0.00000 0.00000 -0.00000 2.12550 A36 2.06225 -0.00000 0.00001 -0.00000 0.00001 2.06225 A37 2.07058 -0.00000 -0.00001 0.00000 -0.00001 2.07057 A38 2.14851 0.00000 0.00000 0.00000 0.00001 2.14851 A39 2.10451 0.00000 -0.00003 0.00001 -0.00002 2.10448 A40 2.05823 -0.00000 -0.00002 -0.00000 -0.00003 2.05821 A41 2.09790 0.00000 -0.00001 0.00000 -0.00001 2.09789 A42 2.12627 -0.00000 0.00003 -0.00000 0.00003 2.12630 A43 2.23152 0.00000 -0.00000 0.00000 -0.00000 2.23152 A44 2.04216 0.00000 -0.00001 0.00001 0.00000 2.04216 A45 2.00947 -0.00000 0.00001 -0.00001 -0.00000 2.00947 A46 1.96577 -0.00000 -0.00001 -0.00000 -0.00001 1.96576 A47 2.19046 0.00000 -0.00000 0.00001 0.00000 2.19046 A48 2.12573 0.00000 0.00001 0.00000 0.00001 2.12574 A49 1.94785 0.00000 0.00001 0.00000 0.00001 1.94786 A50 2.09935 -0.00000 -0.00001 -0.00000 -0.00001 2.09934 A51 2.23596 -0.00000 -0.00000 0.00000 -0.00000 2.23595 A52 1.99808 -0.00000 -0.00001 -0.00001 -0.00002 1.99806 A53 2.09595 -0.00000 0.00000 0.00000 0.00000 2.09595 A54 2.18911 0.00000 0.00001 0.00001 0.00001 2.18913 A55 2.12345 0.00000 0.00001 0.00000 0.00001 2.12346 A56 2.08089 -0.00000 -0.00001 0.00000 -0.00000 2.08089 A57 2.07884 -0.00000 -0.00000 -0.00000 -0.00000 2.07884 A58 2.10604 -0.00000 -0.00000 0.00000 0.00000 2.10604 A59 2.10772 -0.00000 0.00001 -0.00000 0.00001 2.10773 A60 2.06941 0.00000 -0.00001 0.00000 -0.00001 2.06940 A61 2.09001 0.00000 -0.00000 0.00000 0.00000 2.09001 A62 2.09986 0.00000 -0.00000 0.00000 -0.00000 2.09985 A63 2.09332 -0.00000 0.00000 -0.00000 0.00000 2.09332 A64 2.09531 -0.00000 0.00000 -0.00000 0.00000 2.09531 A65 2.09279 0.00000 -0.00000 0.00000 -0.00000 2.09279 A66 2.09509 0.00000 0.00000 -0.00000 0.00000 2.09509 A67 2.08961 0.00000 -0.00000 0.00000 -0.00000 2.08961 A68 2.09299 -0.00000 0.00000 -0.00000 0.00000 2.09299 A69 2.10059 0.00000 0.00000 0.00000 0.00000 2.10059 A70 2.10656 0.00000 0.00000 0.00000 0.00000 2.10656 A71 2.07775 0.00000 -0.00000 0.00000 0.00000 2.07775 A72 2.09887 -0.00000 -0.00000 -0.00000 -0.00000 2.09887 A73 3.14103 0.00000 -0.00001 0.00000 -0.00001 3.14103 A74 3.14138 0.00000 0.00001 0.00000 0.00001 3.14140 D1 -0.00584 -0.00000 -0.00002 -0.00003 -0.00005 -0.00589 D2 3.08314 0.00000 -0.00001 0.00001 -0.00000 3.08314 D3 -0.00001 0.00000 0.00002 0.00004 0.00006 0.00004 D4 3.13360 0.00000 0.00004 0.00001 0.00006 3.13366 D5 -2.88776 0.00000 -0.00015 0.00013 -0.00002 -2.88777 D6 -0.78940 -0.00000 -0.00015 0.00014 -0.00001 -0.78942 D7 1.28248 0.00001 -0.00009 0.00017 0.00008 1.28256 D8 0.00253 0.00000 -0.00000 -0.00001 -0.00001 0.00251 D9 3.13691 0.00000 0.00000 -0.00000 0.00000 3.13691 D10 -0.00477 -0.00000 0.00000 0.00001 0.00001 -0.00476 D11 3.13761 -0.00000 0.00000 0.00000 0.00000 3.13761 D12 -0.00369 -0.00000 0.00000 -0.00001 -0.00001 -0.00370 D13 -3.11304 0.00000 -0.00002 0.00002 -0.00001 -3.11305 D14 0.00070 -0.00000 0.00000 0.00001 0.00001 0.00071 D15 -3.13382 0.00000 -0.00001 0.00000 -0.00000 -3.13382 D16 0.00563 0.00000 -0.00000 0.00000 -0.00000 0.00562 D17 -3.13671 0.00000 -0.00000 0.00000 0.00000 -3.13671 D18 3.11151 0.00000 0.00002 -0.00002 -0.00000 3.11150 D19 -0.03083 -0.00000 0.00002 -0.00002 0.00000 -0.03083 D20 1.78440 -0.00000 0.00006 -0.00002 0.00004 1.78444 D21 -0.33182 -0.00000 0.00006 -0.00001 0.00005 -0.33177 D22 -2.40845 0.00000 0.00006 0.00001 0.00006 -2.40838 D23 -1.31799 -0.00000 0.00003 0.00001 0.00004 -1.31795 D24 2.84898 -0.00000 0.00003 0.00002 0.00005 2.84903 D25 0.77235 0.00000 0.00003 0.00003 0.00006 0.77241 D26 0.01028 0.00000 0.00002 0.00002 0.00003 0.01032 D27 -3.08092 -0.00000 0.00001 -0.00003 -0.00001 -3.08093 D28 -0.01050 0.00000 -0.00000 0.00002 0.00001 -0.01049 D29 3.14128 -0.00000 -0.00003 -0.00001 -0.00003 3.14125 D30 1.13820 0.00000 -0.00001 0.00016 0.00015 1.13836 D31 -0.97266 0.00000 0.00001 0.00014 0.00015 -0.97251 D32 -3.02172 -0.00000 -0.00007 0.00012 0.00005 -3.02167 D33 -3.05336 0.00000 -0.00001 0.00014 0.00013 -3.05324 D34 1.11896 0.00000 0.00000 0.00012 0.00013 1.11908 D35 -0.93011 -0.00000 -0.00008 0.00010 0.00002 -0.93008 D36 -0.96687 0.00000 -0.00002 0.00014 0.00012 -0.96674 D37 -3.07773 0.00000 -0.00000 0.00013 0.00012 -3.07761 D38 1.15639 -0.00000 -0.00008 0.00010 0.00002 1.15641 D39 -0.04740 0.00000 0.00000 -0.00007 -0.00006 -0.04746 D40 -3.13082 0.00000 0.00000 -0.00008 -0.00008 -3.13090 D41 1.99419 0.00000 -0.00003 -0.00006 -0.00009 1.99410 D42 -1.08923 0.00000 -0.00003 -0.00008 -0.00010 -1.08933 D43 -2.18323 -0.00000 -0.00000 -0.00007 -0.00007 -2.18331 D44 1.01653 -0.00000 -0.00000 -0.00008 -0.00009 1.01644 D45 0.10644 -0.00000 0.00026 -0.00006 0.00020 0.10664 D46 -3.02550 -0.00000 0.00018 -0.00005 0.00013 -3.02537 D47 -1.94504 0.00000 0.00033 -0.00003 0.00030 -1.94475 D48 1.20621 0.00000 0.00026 -0.00003 0.00023 1.20644 D49 2.23841 0.00000 0.00028 -0.00004 0.00024 2.23866 D50 -0.89352 0.00000 0.00021 -0.00003 0.00017 -0.89334 D51 -3.10830 -0.00000 -0.00000 -0.00002 -0.00002 -3.10832 D52 -0.03199 0.00000 0.00005 -0.00001 0.00004 -0.03195 D53 -0.02289 -0.00000 -0.00000 -0.00001 -0.00001 -0.02289 D54 3.05342 0.00000 0.00005 0.00001 0.00006 3.05348 D55 0.05946 0.00000 -0.00006 0.00013 0.00007 0.05953 D56 -3.12454 0.00000 0.00000 0.00002 0.00002 -3.12452 D57 -3.02486 0.00000 -0.00006 0.00011 0.00005 -3.02481 D58 0.07433 0.00000 -0.00000 0.00000 0.00000 0.07433 D59 3.14139 -0.00000 0.00002 -0.00002 -0.00000 3.14139 D60 -0.05978 -0.00000 0.00001 0.00001 0.00002 -0.05976 D61 0.06258 -0.00000 -0.00004 -0.00003 -0.00007 0.06251 D62 -3.13859 -0.00000 -0.00004 0.00000 -0.00004 -3.13864 D63 -3.11028 0.00000 -0.00002 0.00001 -0.00000 -3.11028 D64 0.09460 0.00000 -0.00005 0.00004 -0.00001 0.09459 D65 0.09169 -0.00000 -0.00001 -0.00002 -0.00003 0.09167 D66 -2.98661 0.00000 -0.00004 0.00001 -0.00003 -2.98664 D67 -0.04008 0.00000 0.00000 0.00001 0.00002 -0.04006 D68 3.03520 0.00000 0.00003 -0.00001 0.00002 3.03522 D69 3.05572 -0.00000 0.00006 -0.00012 -0.00006 3.05567 D70 -0.04252 -0.00000 0.00000 -0.00001 -0.00000 -0.04253 D71 0.07976 -0.00000 -0.00010 -0.00008 -0.00017 0.07959 D72 -3.11897 -0.00000 -0.00009 -0.00003 -0.00012 -3.11909 D73 -3.07134 -0.00000 -0.00002 -0.00008 -0.00011 -3.07144 D74 0.01311 -0.00000 -0.00002 -0.00003 -0.00005 0.01306 D75 0.00594 -0.00000 -0.00001 -0.00004 -0.00005 0.00589 D76 3.13672 -0.00000 0.00001 -0.00002 -0.00001 3.13671 D77 -3.12689 -0.00000 -0.00004 -0.00001 -0.00005 -3.12694 D78 0.00388 0.00000 -0.00002 0.00001 -0.00001 0.00388 D79 -3.07673 -0.00000 -0.00041 -0.00007 -0.00048 -3.07722 D80 0.06475 -0.00000 -0.00041 -0.00007 -0.00048 0.06427 D81 0.07624 -0.00000 -0.00043 -0.00010 -0.00053 0.07571 D82 -3.06546 -0.00000 -0.00043 -0.00010 -0.00053 -3.06599 D83 -3.13894 -0.00000 -0.00001 -0.00000 -0.00001 -3.13895 D84 0.00838 -0.00000 -0.00004 -0.00001 -0.00005 0.00832 D85 0.00277 -0.00000 -0.00001 -0.00000 -0.00002 0.00275 D86 -3.13311 -0.00000 -0.00005 -0.00001 -0.00006 -3.13316 D87 3.13922 0.00000 0.00001 0.00000 0.00001 3.13923 D88 -0.00125 0.00000 0.00001 0.00000 0.00001 -0.00124 D89 -0.00248 -0.00000 0.00001 0.00000 0.00001 -0.00246 D90 3.14023 0.00000 0.00001 0.00000 0.00001 3.14025 D91 -0.00103 0.00000 0.00000 0.00000 0.00001 -0.00102 D92 -3.14068 -0.00000 -0.00001 -0.00000 -0.00001 -3.14069 D93 3.13497 0.00000 0.00004 0.00001 0.00005 3.13501 D94 -0.00469 0.00000 0.00003 0.00001 0.00003 -0.00465 D95 -0.00103 -0.00000 0.00001 -0.00000 0.00000 -0.00102 D96 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D97 3.13863 0.00000 0.00002 0.00000 0.00002 3.13865 D98 -0.00217 0.00000 0.00001 0.00000 0.00001 -0.00215 D99 0.00131 -0.00000 -0.00001 -0.00000 -0.00001 0.00131 D100 -3.14099 0.00000 -0.00000 0.00000 -0.00000 -3.14099 D101 -3.14107 0.00000 -0.00000 -0.00000 -0.00000 -3.14107 D102 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00018 D103 0.00046 0.00000 -0.00000 0.00000 -0.00000 0.00046 D104 3.14092 -0.00000 -0.00000 -0.00000 -0.00000 3.14092 D105 -3.14042 0.00000 -0.00001 -0.00000 -0.00001 -3.14043 D106 0.00004 -0.00000 -0.00001 -0.00000 -0.00001 0.00003 Item Value Threshold Converged? Maximum Force 0.000013 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001752 0.000006 NO RMS Displacement 0.000357 0.000004 NO Predicted change in Energy=-4.658909D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188393 5.347791 7.722875 2 9 0 -0.344474 7.423165 1.453797 3 9 0 2.950498 10.166621 4.809954 4 8 0 2.719635 5.927374 5.037963 5 1 0 1.771568 5.742756 4.994694 6 7 0 5.179114 6.080566 1.628443 7 7 0 4.919203 8.144600 2.520560 8 7 0 4.750571 7.192360 3.465796 9 7 0 1.879787 7.719589 8.749466 10 7 0 -0.096949 9.160505 15.950229 11 6 0 5.173663 7.427119 1.441314 12 6 0 4.904926 5.971976 2.915078 13 6 0 4.413553 7.545014 4.822033 14 6 0 2.913029 7.319946 5.134178 15 6 0 2.012119 8.104094 4.118841 16 6 0 1.195969 7.402967 3.225205 17 6 0 0.435341 8.112526 2.306801 18 6 0 0.408488 9.509947 2.296404 19 6 0 1.248673 10.183609 3.158427 20 6 0 2.047549 9.496762 4.029222 21 6 0 2.561060 7.839643 6.471368 22 6 0 2.201699 7.117165 7.595862 23 6 0 1.753377 5.496165 9.349044 24 6 0 1.635912 6.839042 9.731190 25 6 0 1.266522 7.314711 11.074012 26 6 0 1.078883 6.427686 12.143095 27 6 0 0.728055 6.898101 13.398769 28 6 0 0.559940 8.274498 13.603891 29 6 0 0.747570 9.170790 12.541997 30 6 0 1.097805 8.689868 11.290890 31 6 0 0.197728 8.763530 14.897930 32 1 0 5.368620 7.893695 0.485131 33 1 0 4.809681 5.058516 3.483830 34 1 0 1.179529 6.320449 3.183291 35 1 0 -0.313675 10.013464 1.654774 36 1 0 2.573616 8.916924 6.600289 37 1 0 1.594792 4.613748 9.953865 38 1 0 1.210027 5.359551 12.007346 39 1 0 0.585152 6.206790 14.221999 40 1 0 0.617473 10.235420 12.703261 41 1 0 1.244414 9.375104 10.463639 42 1 0 4.670172 8.592934 4.962516 43 1 0 4.995993 6.928919 5.511727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072760 0.000000 3 F 5.682168 5.444922 0.000000 4 O 2.797657 4.946960 4.251646 0.000000 5 H 2.787958 4.454140 4.581984 0.966844 0.000000 6 N 6.828138 5.687099 5.637782 4.206820 4.801784 7 N 6.507192 5.418926 3.633963 4.011423 4.668811 8 N 5.299991 5.482782 3.727365 2.862970 3.648745 9 N 2.602797 7.632955 4.759637 4.206261 4.244748 10 N 9.351413 14.602266 11.593314 11.724496 11.627385 11 C 7.259025 5.518153 4.878018 4.605146 5.199792 12 C 5.557344 5.638927 5.000539 3.046987 3.767662 13 C 4.265444 5.830839 3.002248 2.352179 3.202816 14 C 3.334043 4.916014 2.865324 1.409225 1.951900 15 C 4.540632 3.622107 2.369010 2.466470 2.529999 16 C 5.043578 2.347608 3.636974 2.790165 2.493733 17 C 6.328571 1.345714 4.100134 4.177575 3.824406 18 C 7.066696 2.373099 3.634689 5.068765 4.830164 19 C 6.715831 3.614406 2.371505 4.879746 4.833887 20 C 5.556696 4.080980 1.368784 3.769587 3.885982 21 C 2.813268 5.813054 2.885617 2.395113 2.683429 22 C 1.773977 6.655946 4.197757 2.868224 2.973229 23 C 1.689875 8.393405 6.621902 4.439032 4.361364 24 C 2.561718 8.531024 6.084363 4.902242 4.863603 25 C 3.993587 9.754774 7.085731 6.361613 6.299540 26 C 4.683539 10.829498 8.441418 7.309260 7.214470 27 C 6.062329 12.004515 9.454640 8.649380 8.547059 28 C 6.767852 12.213416 9.307429 9.140481 9.055166 29 C 6.317850 11.278073 8.101176 8.409477 8.352351 30 C 5.008951 10.022630 6.900420 7.025724 6.984376 31 C 8.192158 13.521660 10.550530 10.565167 10.472637 32 H 8.305444 5.813704 5.451385 5.622439 6.156418 33 H 4.992427 6.023116 5.595346 2.745640 3.461362 34 H 4.750968 2.555332 4.536011 2.442590 1.991337 35 H 8.052993 2.598266 4.542404 6.110897 5.808808 36 H 3.761290 6.101881 2.215645 3.376328 3.646444 37 H 2.422498 9.159953 7.689743 5.211235 5.089134 38 H 4.394773 10.865192 8.828342 7.153575 7.045528 39 H 6.748843 12.859657 10.481494 9.432953 9.314830 40 H 7.152689 11.635488 8.231162 9.040748 8.996553 41 H 4.962070 9.354779 5.958303 6.595535 6.586440 42 H 4.930494 6.231063 2.336032 3.303861 4.065274 43 H 3.907909 6.725449 3.893488 2.531669 3.474366 6 7 8 9 10 6 N 0.000000 7 N 2.263551 0.000000 8 N 2.189886 1.352283 0.000000 9 N 8.017538 6.943914 6.036268 0.000000 10 N 15.570370 14.371842 13.536362 7.604914 0.000000 11 C 1.359504 1.320720 2.081501 8.021486 15.533595 12 C 1.320000 2.208199 1.347759 6.800419 14.321335 13 C 3.595791 2.431452 1.441293 4.677090 12.115741 14 C 4.354467 3.396437 2.485223 3.781218 11.376932 15 C 4.508504 3.317722 2.959197 4.648445 12.064240 16 C 4.490416 3.861219 3.568954 5.575420 12.910724 17 C 5.205037 4.489070 4.561928 6.614284 13.693966 18 C 5.913179 4.718153 5.058890 6.856538 13.667644 19 C 5.884231 4.247025 4.615770 6.142427 12.903008 20 C 5.219275 3.514370 3.596393 5.046503 12.117027 21 C 5.779488 4.611151 3.774439 2.380814 9.932698 22 C 6.749047 5.848003 4.853849 1.340650 8.902497 23 C 8.466692 7.979026 6.817100 2.306314 7.773464 24 C 8.876040 8.029799 7.005790 1.341126 6.860644 25 C 10.298071 9.337683 8.368901 2.437936 5.389202 26 C 11.291160 10.501859 9.453123 3.718492 4.831682 27 C 12.610348 11.724117 10.720596 4.859769 3.508425 28 C 13.021577 11.910511 11.023311 5.061163 2.592646 29 C 12.177591 10.903430 10.115118 4.215589 3.511319 30 C 10.808720 9.582227 8.764549 2.830508 4.833050 31 C 14.425388 13.261776 12.405267 6.459315 1.162650 32 H 2.151862 2.099500 3.123815 8.972263 16.451337 33 H 2.150240 3.234780 2.134739 6.587299 14.011154 34 H 4.297880 4.213301 3.686784 5.781891 13.141157 35 H 6.755672 5.623633 6.073303 7.772245 14.322518 36 H 6.289101 4.768904 4.187875 2.556164 9.726902 37 H 9.182133 8.875396 7.661803 3.343359 7.713065 38 H 11.135311 10.560000 9.426172 4.078252 5.630432 39 H 13.405897 12.627857 11.576613 5.823509 3.489481 40 H 12.677657 11.250058 10.567567 4.853385 3.494087 41 H 10.217463 8.838027 8.125720 2.466338 5.652254 42 H 4.205598 2.495228 2.051400 4.784347 11.990722 43 H 3.979087 3.229684 2.077370 4.562767 11.827102 11 12 13 14 15 11 C 0.000000 12 C 2.088454 0.000000 13 C 3.467120 2.520392 0.000000 14 C 4.331188 3.272473 1.549084 0.000000 15 C 4.197952 3.789895 2.563968 1.567621 0.000000 16 C 4.359461 3.987514 3.594841 2.568923 1.398666 17 C 4.865239 4.992909 4.740742 3.842029 2.402039 18 C 5.270317 5.754819 5.126431 4.372847 2.805233 19 C 5.094335 5.582585 4.443672 3.856713 2.414462 20 C 4.555576 4.672262 3.167939 2.590079 1.395998 21 C 5.683072 4.650708 2.497767 1.477174 2.430154 22 C 6.841571 5.525272 3.573441 2.570409 3.619343 23 C 8.829446 7.180151 5.636324 4.736672 5.850065 24 C 9.032362 7.609050 5.684497 4.795291 5.765444 25 C 10.395539 9.033776 7.003148 6.163817 7.039420 26 C 11.501922 10.000129 8.121970 7.299667 8.250450 27 C 12.768086 11.323063 9.357446 8.558945 9.445650 28 C 13.035826 11.765681 9.617875 8.842185 9.597085 29 C 12.077079 10.963284 8.699449 7.936663 8.584083 30 C 10.734118 9.593505 7.358735 6.563294 7.253784 31 C 14.409248 13.173429 10.990072 10.236584 10.950600 32 H 1.081660 3.132516 4.454486 5.288927 4.951184 33 H 3.148751 1.080259 2.851382 3.381568 4.183914 34 H 4.495810 3.751260 3.826741 2.794634 2.179415 35 H 6.070059 6.719805 6.202536 5.456456 3.889298 36 H 5.966136 5.261986 2.903394 2.194316 2.670871 37 H 9.653336 7.895967 6.547781 5.682485 6.812061 38 H 11.472850 9.833447 8.165020 7.347367 8.390732 39 H 13.634131 12.106281 10.237522 9.447043 10.378333 40 H 12.469036 11.505118 9.152172 8.429744 8.954320 41 H 10.031749 9.053254 6.724611 5.950724 6.516233 42 H 3.743192 3.334146 1.087991 2.176584 2.831254 43 H 4.104635 2.768866 1.092926 2.152715 3.496379 16 17 18 19 20 16 C 0.000000 17 C 1.387623 0.000000 18 C 2.433550 1.397718 0.000000 19 C 2.781943 2.382470 1.379425 0.000000 20 C 2.399085 2.735335 2.385236 1.366837 0.000000 21 C 3.548483 4.683670 4.985359 4.265221 2.995632 22 C 4.493976 5.664357 6.084839 5.477423 4.290357 23 C 6.438012 7.627303 8.225503 7.781426 6.662718 24 C 6.545181 7.627889 7.994770 7.384936 6.304392 25 C 7.849620 8.842587 9.088546 8.419463 7.416226 26 C 8.971825 10.000276 10.339588 9.739612 8.728831 27 C 10.196825 11.162091 11.409925 10.767089 9.812366 28 C 10.434617 11.298939 11.375787 10.640807 9.766330 29 C 9.493622 10.294496 10.256811 9.451364 8.617630 30 C 8.168294 9.026962 9.058061 8.269883 7.367830 31 C 11.794072 12.610187 12.625372 11.871691 11.049357 32 H 5.015958 5.263422 5.522308 5.418873 5.114677 33 H 4.315350 5.463262 6.371477 6.249259 5.255935 34 H 1.083453 2.129223 3.399113 3.863858 3.399709 35 H 3.399996 2.144698 1.089375 2.175052 3.388268 36 H 3.947299 4.863468 4.854161 3.899535 2.687628 37 H 7.294770 8.489014 9.166067 8.793243 7.690918 38 H 9.016748 10.113337 10.591065 10.078512 9.025986 39 H 11.078511 12.067569 12.375859 11.775312 10.809960 40 H 9.909137 10.612551 10.434206 9.565822 8.822113 41 H 7.502440 8.293534 8.211010 7.349818 6.485488 42 H 4.062556 5.021694 5.109893 4.182300 2.926789 43 H 4.460166 5.698423 6.168079 5.493034 4.181502 21 22 23 24 25 21 C 0.000000 22 C 1.384053 0.000000 23 C 3.798060 2.429461 0.000000 24 C 3.533206 2.226453 1.401126 0.000000 25 C 4.809960 3.607090 2.553361 1.471692 0.000000 26 C 6.029839 4.734282 3.021489 2.509339 1.401771 27 C 7.227399 5.991106 4.406471 3.778734 2.422398 28 C 7.420679 6.334919 5.219881 4.268028 2.796559 29 C 6.474043 5.549424 4.970862 3.758568 2.422668 30 C 5.108012 4.164757 3.794770 2.479471 1.402340 31 C 8.800333 7.748975 6.624641 5.698002 4.226553 32 H 6.612136 7.822716 9.868489 10.026715 11.370436 33 H 4.660080 5.286626 6.628217 7.229979 8.674978 34 H 3.876600 4.598954 6.247020 6.584240 7.953590 35 H 6.015744 7.071929 9.158629 8.894174 9.924833 36 H 1.085041 2.090124 4.464307 3.872909 4.928466 37 H 4.844364 3.492222 1.081489 2.236786 2.942396 38 H 6.214757 4.851166 2.716701 2.747937 2.167247 39 H 8.163499 6.880966 5.061169 4.655234 3.406109 40 H 6.953688 6.190219 5.916214 4.626641 3.406796 41 H 4.475425 3.773437 4.067866 2.668588 2.149014 42 H 2.700451 3.899457 6.110589 5.918034 7.111193 43 H 2.771141 3.491007 5.224207 5.394635 6.707965 26 27 28 29 30 26 C 0.000000 27 C 1.386033 0.000000 28 C 2.411211 1.401715 0.000000 29 C 2.791686 2.428900 1.402200 0.000000 30 C 2.417454 2.791111 2.410769 1.385359 0.000000 31 C 3.717757 2.451236 1.429996 2.453286 3.718374 32 H 12.508364 13.758202 13.977492 12.975095 11.646380 33 H 9.527662 10.878868 11.437590 10.745321 9.376296 34 H 8.961011 10.241754 10.620316 9.792671 8.447129 35 H 11.171477 12.194757 12.106552 10.971233 9.828474 36 H 6.257255 7.328102 7.315603 6.221156 4.922531 37 H 2.889509 4.223372 5.272068 5.308752 4.318494 38 H 1.084684 2.129670 3.386515 3.876244 3.408360 39 H 2.148117 1.084454 2.158266 3.410878 3.875551 40 H 3.876278 3.410815 2.158625 1.084606 2.148079 41 H 3.396358 3.875198 3.397208 2.146664 1.084152 42 H 8.315430 9.464836 9.574382 8.553903 7.267704 43 H 7.718162 8.967814 9.325892 8.514680 7.189960 31 32 33 34 35 31 C 0.000000 32 H 15.336999 0.000000 33 H 12.856085 4.164474 0.000000 34 H 12.006888 5.225290 3.854971 0.000000 35 H 13.311839 6.176566 7.358378 4.266659 0.000000 36 H 8.632452 6.801044 5.440552 4.512321 5.830692 37 H 6.604261 10.707789 7.238417 6.994709 10.083357 38 H 4.579007 12.509086 9.257346 8.876272 11.452350 39 H 2.672808 14.643386 11.596269 11.055283 13.161831 40 H 2.675672 13.316898 11.374219 10.308867 11.089876 41 H 4.597011 10.898361 8.947726 7.895480 8.968347 42 H 10.896987 4.585165 3.833808 4.529285 6.147991 43 H 10.699998 5.131892 2.765047 4.511900 7.251419 36 37 38 39 40 36 H 0.000000 37 H 5.542733 0.000000 38 H 6.614420 2.218344 0.000000 39 H 8.330023 4.666275 2.452136 0.000000 40 H 6.543027 6.333841 4.960799 4.305517 0.000000 41 H 4.111227 4.801370 4.302195 4.959648 2.479739 42 H 2.680078 7.085581 8.488640 10.398034 8.890516 43 H 3.317384 6.054814 7.680464 9.790088 9.045581 41 42 43 41 H 0.000000 42 H 6.527631 0.000000 43 H 6.676796 1.782341 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): 0.3150428 0.0583390 0.0552088 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 2801.3869950893 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-83015.chk" B after Tr= 0.000337 -0.000197 0.000092 Rot= 1.000000 0.000004 -0.000001 -0.000013 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37192323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 486. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 905 552. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1664. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3202 998. Error on total polarization charges = 0.00821 SCF Done: E(RAPF) = -1753.54017656 A.U. after 7 cycles NFock= 7 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 0.000000729 0.000005102 0.000003358 2 9 -0.000002746 -0.000002465 -0.000002927 3 9 -0.000007256 -0.000004703 -0.000004924 4 8 0.000007333 0.000005011 0.000000150 5 1 -0.000006823 0.000000326 -0.000001590 6 7 0.000003612 0.000002720 -0.000005612 7 7 0.000000117 -0.000000153 -0.000000011 8 7 0.000004980 -0.000001426 -0.000005465 9 7 0.000000661 0.000001567 0.000004493 10 7 0.000002512 -0.000000675 -0.000001857 11 6 -0.000004765 -0.000000948 -0.000000724 12 6 -0.000006171 0.000003583 0.000007438 13 6 -0.000003533 0.000001288 0.000001908 14 6 -0.000013152 -0.000002617 0.000003151 15 6 0.000003647 -0.000001347 -0.000000274 16 6 0.000000510 0.000000276 0.000000449 17 6 0.000001017 0.000008407 0.000004919 18 6 -0.000001599 -0.000005928 -0.000000589 19 6 -0.000007124 -0.000002947 -0.000002050 20 6 0.000013075 0.000003539 0.000007305 21 6 0.000004195 -0.000002766 -0.000004118 22 6 0.000001547 -0.000006575 -0.000002146 23 6 0.000000350 -0.000002530 -0.000005267 24 6 -0.000000273 0.000003924 0.000005129 25 6 0.000001775 0.000003001 -0.000002312 26 6 0.000001432 0.000001579 -0.000001929 27 6 0.000001012 0.000004661 0.000000452 28 6 0.000002857 -0.000002821 -0.000004168 29 6 0.000000046 -0.000001561 0.000004369 30 6 0.000002199 -0.000005942 -0.000003057 31 6 -0.000000661 0.000002256 0.000006866 32 1 -0.000000729 0.000000109 -0.000002091 33 1 -0.000000629 -0.000001526 0.000000167 34 1 -0.000002089 -0.000001336 -0.000000702 35 1 -0.000001639 0.000000481 0.000000129 36 1 -0.000001780 0.000001165 0.000001714 37 1 0.000000778 -0.000001420 0.000000651 38 1 0.000001464 -0.000001629 -0.000000573 39 1 0.000001533 -0.000000334 0.000001413 40 1 0.000000696 0.000000443 0.000000750 41 1 0.000000691 0.000000752 -0.000000782 42 1 0.000000134 0.000002305 -0.000001506 43 1 0.000002069 -0.000000848 -0.000000135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013152 RMS 0.000003570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009290 RMS 0.000001812 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= -5.55D-09 DEPred=-4.66D-09 R= 1.19D+00 Trust test= 1.19D+00 RLast= 1.28D-03 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 --- 0.00057 0.00261 0.00341 0.00741 0.01090 Eigenvalues --- 0.01198 0.01510 0.01527 0.01723 0.01782 Eigenvalues --- 0.01799 0.01848 0.02014 0.02038 0.02057 Eigenvalues --- 0.02063 0.02064 0.02127 0.02132 0.02162 Eigenvalues --- 0.02170 0.02172 0.02199 0.02201 0.02206 Eigenvalues --- 0.02276 0.02306 0.02322 0.02375 0.02475 Eigenvalues --- 0.02489 0.02513 0.03532 0.04394 0.05238 Eigenvalues --- 0.05511 0.06166 0.06464 0.07198 0.07589 Eigenvalues --- 0.07998 0.08360 0.09513 0.12567 0.13334 Eigenvalues --- 0.15721 0.15856 0.15940 0.15984 0.15997 Eigenvalues --- 0.16004 0.16004 0.16007 0.16098 0.16213 Eigenvalues --- 0.16330 0.17449 0.19471 0.22022 0.22124 Eigenvalues --- 0.22640 0.22991 0.23501 0.23600 0.23800 Eigenvalues --- 0.23922 0.24012 0.24620 0.24876 0.25000 Eigenvalues --- 0.25066 0.25087 0.25330 0.25844 0.26394 Eigenvalues --- 0.27472 0.28092 0.31139 0.32825 0.34242 Eigenvalues --- 0.34371 0.34495 0.34956 0.35151 0.35317 Eigenvalues --- 0.35360 0.35396 0.35448 0.35523 0.35700 Eigenvalues --- 0.35824 0.35871 0.36375 0.36452 0.39231 Eigenvalues --- 0.40148 0.41065 0.41573 0.42021 0.42359 Eigenvalues --- 0.43224 0.44502 0.44856 0.45408 0.46311 Eigenvalues --- 0.46467 0.46633 0.46744 0.47588 0.49039 Eigenvalues --- 0.49410 0.50430 0.51506 0.52085 0.53397 Eigenvalues --- 0.53814 0.54491 0.55253 0.56646 0.59281 Eigenvalues --- 0.60299 0.67329 1.26601 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-1.93528816D-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: 1.50488 -0.50488 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00025659 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35233 -0.00000 0.00001 -0.00001 -0.00000 3.35233 R2 3.19340 -0.00000 -0.00001 -0.00000 -0.00002 3.19339 R3 2.54303 0.00000 0.00000 0.00000 0.00001 2.54304 R4 2.58663 -0.00001 0.00001 -0.00002 -0.00001 2.58662 R5 1.82707 0.00001 -0.00000 0.00001 0.00000 1.82707 R6 2.66305 -0.00001 0.00002 -0.00001 0.00002 2.66306 R7 2.56909 -0.00000 0.00000 -0.00000 0.00000 2.56909 R8 2.49444 0.00001 0.00000 0.00000 0.00001 2.49445 R9 2.55544 0.00000 0.00000 -0.00000 0.00000 2.55545 R10 2.49580 0.00000 -0.00000 0.00000 -0.00000 2.49580 R11 2.54689 -0.00000 -0.00000 -0.00000 -0.00001 2.54689 R12 2.72365 0.00000 0.00000 0.00000 0.00001 2.72365 R13 2.53346 0.00000 0.00000 0.00000 0.00001 2.53347 R14 2.53436 -0.00000 -0.00000 -0.00000 -0.00000 2.53436 R15 2.19709 -0.00000 0.00000 -0.00000 -0.00000 2.19709 R16 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 R17 2.04139 0.00000 -0.00000 0.00000 0.00000 2.04140 R18 2.92734 0.00000 0.00001 0.00000 0.00001 2.92736 R19 2.05601 0.00000 0.00000 0.00000 0.00000 2.05601 R20 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R21 2.96237 -0.00000 -0.00005 -0.00000 -0.00005 2.96232 R22 2.79145 -0.00000 0.00001 -0.00000 0.00000 2.79146 R23 2.64310 0.00000 -0.00000 0.00000 -0.00000 2.64309 R24 2.63805 -0.00000 0.00001 -0.00000 0.00001 2.63806 R25 2.62223 0.00000 0.00000 -0.00000 0.00000 2.62223 R26 2.04743 0.00000 0.00000 0.00000 0.00000 2.04743 R27 2.64130 -0.00001 -0.00001 -0.00001 -0.00001 2.64129 R28 2.60674 -0.00000 0.00001 -0.00000 0.00000 2.60674 R29 2.05862 0.00000 0.00000 0.00000 0.00000 2.05862 R30 2.58295 0.00000 -0.00000 0.00000 0.00000 2.58295 R31 2.61548 0.00000 -0.00001 0.00000 -0.00000 2.61548 R32 2.05043 0.00000 0.00000 0.00000 0.00000 2.05043 R33 2.64774 0.00000 0.00001 0.00000 0.00001 2.64776 R34 2.04372 0.00000 0.00000 0.00000 0.00000 2.04372 R35 2.78110 -0.00000 -0.00000 -0.00001 -0.00001 2.78109 R36 2.64896 -0.00000 -0.00000 -0.00000 -0.00000 2.64896 R37 2.65004 -0.00000 -0.00000 -0.00000 -0.00001 2.65003 R38 2.61922 0.00000 0.00000 0.00000 0.00000 2.61923 R39 2.04976 0.00000 -0.00000 0.00000 0.00000 2.04976 R40 2.64886 -0.00000 -0.00000 -0.00000 -0.00001 2.64885 R41 2.04932 0.00000 -0.00000 0.00000 0.00000 2.04932 R42 2.64977 -0.00000 0.00000 -0.00000 -0.00000 2.64977 R43 2.70230 0.00000 0.00000 0.00001 0.00001 2.70231 R44 2.61795 0.00000 0.00000 0.00000 0.00000 2.61795 R45 2.04961 0.00000 -0.00000 0.00000 -0.00000 2.04961 R46 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 A1 1.55405 0.00000 0.00000 0.00000 0.00000 1.55405 A2 1.90320 -0.00000 -0.00001 -0.00001 -0.00002 1.90318 A3 1.78730 -0.00000 -0.00000 -0.00000 -0.00000 1.78730 A4 1.78511 0.00000 0.00000 -0.00000 -0.00000 1.78511 A5 1.91529 0.00000 -0.00000 0.00001 0.00000 1.91529 A6 2.11134 0.00000 -0.00000 0.00001 0.00000 2.11135 A7 2.25601 -0.00000 0.00000 -0.00001 -0.00001 2.25600 A8 1.95899 -0.00000 0.00001 -0.00000 0.00001 1.95900 A9 2.01127 -0.00000 -0.00000 0.00000 0.00000 2.01127 A10 2.15100 -0.00000 -0.00000 -0.00000 -0.00001 2.15100 A11 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 A12 1.92579 -0.00000 0.00000 -0.00000 -0.00000 1.92579 A13 2.21563 0.00000 0.00001 -0.00000 0.00000 2.21563 A14 2.14176 0.00000 -0.00001 0.00000 -0.00000 2.14176 A15 1.96120 0.00000 0.00000 -0.00000 0.00000 1.96120 A16 1.87760 -0.00000 -0.00001 0.00000 -0.00001 1.87760 A17 1.90845 -0.00000 0.00001 -0.00001 -0.00001 1.90844 A18 1.92026 0.00000 -0.00000 0.00001 0.00001 1.92027 A19 1.88299 0.00000 0.00001 -0.00000 0.00000 1.88300 A20 1.91322 0.00000 -0.00000 0.00000 -0.00000 1.91322 A21 1.83667 0.00000 -0.00001 0.00000 -0.00001 1.83666 A22 1.95111 -0.00000 0.00000 -0.00001 -0.00001 1.95110 A23 1.95710 0.00000 -0.00003 0.00002 -0.00001 1.95709 A24 1.93210 -0.00000 0.00001 -0.00001 -0.00001 1.93209 A25 1.94131 -0.00000 -0.00002 -0.00001 -0.00003 1.94128 A26 1.84772 0.00000 0.00005 0.00002 0.00007 1.84778 A27 2.09258 0.00000 0.00002 -0.00001 0.00001 2.09259 A28 2.12471 0.00000 -0.00000 0.00000 -0.00000 2.12471 A29 2.06449 -0.00000 -0.00002 0.00000 -0.00001 2.06448 A30 2.07876 0.00000 0.00001 -0.00000 0.00001 2.07877 A31 2.13462 0.00000 -0.00001 0.00001 -0.00000 2.13462 A32 2.06802 -0.00000 0.00000 -0.00001 -0.00001 2.06801 A33 2.06602 -0.00000 -0.00000 -0.00000 -0.00000 2.06601 A34 2.09014 -0.00000 0.00000 -0.00000 0.00000 2.09014 A35 2.12550 0.00000 -0.00000 0.00000 0.00000 2.12551 A36 2.06225 -0.00000 0.00000 -0.00001 -0.00000 2.06225 A37 2.07057 0.00000 -0.00001 0.00001 0.00000 2.07057 A38 2.14851 0.00000 0.00000 -0.00000 0.00000 2.14852 A39 2.10448 0.00000 -0.00001 0.00001 0.00000 2.10448 A40 2.05821 0.00000 -0.00001 0.00001 -0.00000 2.05820 A41 2.09789 0.00000 -0.00000 0.00001 0.00000 2.09789 A42 2.12630 -0.00000 0.00002 -0.00001 0.00000 2.12631 A43 2.23152 0.00000 -0.00000 0.00001 0.00001 2.23153 A44 2.04216 0.00000 0.00000 0.00001 0.00001 2.04217 A45 2.00947 -0.00000 -0.00000 -0.00001 -0.00001 2.00945 A46 1.96576 0.00000 -0.00001 0.00000 -0.00000 1.96576 A47 2.19046 0.00000 0.00000 0.00001 0.00001 2.19047 A48 2.12574 -0.00000 0.00000 -0.00001 -0.00000 2.12573 A49 1.94786 -0.00000 0.00001 -0.00000 0.00000 1.94787 A50 2.09934 -0.00000 -0.00001 -0.00000 -0.00001 2.09933 A51 2.23595 0.00000 -0.00000 0.00000 0.00000 2.23596 A52 1.99806 -0.00000 -0.00001 -0.00000 -0.00001 1.99805 A53 2.09595 -0.00000 0.00000 -0.00001 -0.00000 2.09594 A54 2.18913 0.00000 0.00001 0.00001 0.00001 2.18914 A55 2.12346 -0.00000 0.00000 -0.00000 0.00000 2.12346 A56 2.08089 0.00000 -0.00000 0.00000 -0.00000 2.08089 A57 2.07884 -0.00000 -0.00000 -0.00000 -0.00000 2.07884 A58 2.10604 0.00000 0.00000 0.00000 0.00000 2.10604 A59 2.10773 -0.00000 0.00000 -0.00000 0.00000 2.10773 A60 2.06940 0.00000 -0.00000 0.00000 -0.00000 2.06940 A61 2.09001 0.00000 0.00000 0.00000 0.00000 2.09001 A62 2.09985 0.00000 -0.00000 0.00000 -0.00000 2.09985 A63 2.09332 -0.00000 0.00000 -0.00000 -0.00000 2.09332 A64 2.09531 -0.00000 0.00000 -0.00000 -0.00000 2.09531 A65 2.09279 0.00000 -0.00000 0.00000 0.00000 2.09279 A66 2.09509 0.00000 0.00000 -0.00000 -0.00000 2.09509 A67 2.08961 0.00000 -0.00000 0.00000 0.00000 2.08961 A68 2.09299 -0.00000 0.00000 -0.00000 -0.00000 2.09299 A69 2.10059 0.00000 0.00000 0.00000 0.00000 2.10059 A70 2.10656 -0.00000 0.00000 -0.00000 0.00000 2.10656 A71 2.07775 0.00000 0.00000 0.00000 0.00000 2.07775 A72 2.09887 0.00000 -0.00000 -0.00000 -0.00000 2.09887 A73 3.14103 0.00000 -0.00000 0.00000 0.00000 3.14103 A74 3.14140 0.00000 0.00001 0.00000 0.00001 3.14141 D1 -0.00589 0.00000 -0.00003 0.00008 0.00006 -0.00583 D2 3.08314 0.00000 -0.00000 0.00008 0.00008 3.08322 D3 0.00004 -0.00000 0.00003 -0.00009 -0.00006 -0.00002 D4 3.13366 -0.00000 0.00003 -0.00002 0.00001 3.13367 D5 -2.88777 0.00000 -0.00001 0.00008 0.00008 -2.88770 D6 -0.78942 -0.00000 -0.00001 0.00006 0.00006 -0.78936 D7 1.28256 0.00000 0.00004 0.00009 0.00013 1.28269 D8 0.00251 0.00000 -0.00001 0.00004 0.00003 0.00254 D9 3.13691 0.00000 0.00000 0.00000 0.00001 3.13692 D10 -0.00476 -0.00000 0.00000 -0.00004 -0.00004 -0.00480 D11 3.13761 -0.00000 0.00000 -0.00001 -0.00001 3.13760 D12 -0.00370 0.00000 -0.00000 -0.00001 -0.00002 -0.00372 D13 -3.11305 0.00000 -0.00000 0.00001 0.00001 -3.11303 D14 0.00071 -0.00000 0.00001 -0.00002 -0.00001 0.00070 D15 -3.13382 0.00000 -0.00000 0.00002 0.00002 -3.13381 D16 0.00562 0.00000 -0.00000 0.00004 0.00004 0.00566 D17 -3.13671 0.00000 0.00000 0.00001 0.00001 -3.13670 D18 3.11150 0.00000 -0.00000 0.00001 0.00001 3.11151 D19 -0.03083 -0.00000 0.00000 -0.00003 -0.00002 -0.03085 D20 1.78444 0.00000 0.00002 0.00001 0.00003 1.78447 D21 -0.33177 -0.00000 0.00003 -0.00000 0.00002 -0.33174 D22 -2.40838 0.00000 0.00003 0.00000 0.00003 -2.40835 D23 -1.31795 0.00000 0.00002 0.00005 0.00007 -1.31789 D24 2.84903 0.00000 0.00003 0.00003 0.00006 2.84909 D25 0.77241 0.00000 0.00003 0.00004 0.00007 0.77248 D26 0.01032 -0.00000 0.00002 -0.00006 -0.00004 0.01027 D27 -3.08093 -0.00000 -0.00001 -0.00005 -0.00006 -3.08099 D28 -0.01049 0.00000 0.00001 -0.00001 0.00000 -0.01049 D29 3.14125 0.00000 -0.00002 0.00002 -0.00000 3.14125 D30 1.13836 -0.00000 0.00008 -0.00021 -0.00013 1.13823 D31 -0.97251 0.00000 0.00008 -0.00019 -0.00011 -0.97262 D32 -3.02167 -0.00000 0.00003 -0.00019 -0.00017 -3.02184 D33 -3.05324 -0.00000 0.00006 -0.00020 -0.00013 -3.05337 D34 1.11908 0.00000 0.00006 -0.00017 -0.00011 1.11897 D35 -0.93008 -0.00000 0.00001 -0.00018 -0.00017 -0.93025 D36 -0.96674 -0.00000 0.00006 -0.00019 -0.00013 -0.96687 D37 -3.07761 0.00000 0.00006 -0.00017 -0.00010 -3.07771 D38 1.15641 -0.00000 0.00001 -0.00017 -0.00016 1.15625 D39 -0.04746 0.00000 -0.00003 0.00001 -0.00002 -0.04748 D40 -3.13090 0.00000 -0.00004 0.00000 -0.00004 -3.13094 D41 1.99410 0.00000 -0.00004 0.00000 -0.00004 1.99406 D42 -1.08933 0.00000 -0.00005 -0.00001 -0.00006 -1.08939 D43 -2.18331 -0.00000 -0.00004 -0.00001 -0.00004 -2.18335 D44 1.01644 -0.00000 -0.00004 -0.00002 -0.00006 1.01638 D45 0.10664 0.00000 0.00010 0.00001 0.00011 0.10675 D46 -3.02537 0.00000 0.00007 0.00000 0.00007 -3.02530 D47 -1.94475 -0.00000 0.00015 0.00000 0.00015 -1.94460 D48 1.20644 -0.00000 0.00011 -0.00000 0.00011 1.20655 D49 2.23866 0.00000 0.00012 0.00001 0.00014 2.23879 D50 -0.89334 0.00000 0.00009 0.00001 0.00010 -0.89325 D51 -3.10832 -0.00000 -0.00001 -0.00003 -0.00004 -3.10836 D52 -0.03195 -0.00000 0.00002 -0.00002 -0.00000 -0.03195 D53 -0.02289 -0.00000 -0.00000 -0.00001 -0.00002 -0.02291 D54 3.05348 -0.00000 0.00003 -0.00001 0.00002 3.05350 D55 0.05953 -0.00000 0.00003 -0.00002 0.00002 0.05954 D56 -3.12452 0.00000 0.00001 0.00006 0.00007 -3.12445 D57 -3.02481 -0.00000 0.00003 -0.00003 -0.00000 -3.02482 D58 0.07433 0.00000 0.00000 0.00005 0.00005 0.07438 D59 3.14139 -0.00000 -0.00000 -0.00002 -0.00002 3.14137 D60 -0.05976 -0.00000 0.00001 -0.00002 -0.00000 -0.05977 D61 0.06251 -0.00000 -0.00003 -0.00002 -0.00006 0.06245 D62 -3.13864 -0.00000 -0.00002 -0.00002 -0.00004 -3.13868 D63 -3.11028 0.00000 -0.00000 0.00002 0.00002 -3.11027 D64 0.09459 0.00000 -0.00000 0.00001 0.00001 0.09460 D65 0.09167 0.00000 -0.00001 0.00002 0.00000 0.09167 D66 -2.98664 0.00000 -0.00002 0.00001 -0.00001 -2.98665 D67 -0.04006 0.00000 0.00001 0.00001 0.00002 -0.04004 D68 3.03522 0.00000 0.00001 0.00002 0.00003 3.03525 D69 3.05567 0.00000 -0.00003 0.00003 0.00000 3.05567 D70 -0.04253 -0.00000 -0.00000 -0.00005 -0.00005 -0.04258 D71 0.07959 -0.00000 -0.00009 0.00000 -0.00009 0.07950 D72 -3.11909 -0.00000 -0.00006 -0.00001 -0.00007 -3.11916 D73 -3.07144 -0.00000 -0.00005 0.00000 -0.00005 -3.07149 D74 0.01306 -0.00000 -0.00003 -0.00000 -0.00003 0.01303 D75 0.00589 0.00000 -0.00003 0.00007 0.00005 0.00594 D76 3.13671 0.00000 -0.00000 0.00005 0.00005 3.13676 D77 -3.12694 0.00000 -0.00003 -0.00000 -0.00003 -3.12697 D78 0.00388 -0.00000 -0.00000 -0.00002 -0.00003 0.00385 D79 -3.07722 -0.00000 -0.00024 -0.00010 -0.00034 -3.07756 D80 0.06427 -0.00000 -0.00024 -0.00009 -0.00033 0.06394 D81 0.07571 -0.00000 -0.00027 -0.00007 -0.00034 0.07537 D82 -3.06599 -0.00000 -0.00027 -0.00007 -0.00033 -3.06633 D83 -3.13895 0.00000 -0.00001 0.00000 -0.00001 -3.13895 D84 0.00832 -0.00000 -0.00003 -0.00001 -0.00003 0.00829 D85 0.00275 -0.00000 -0.00001 -0.00001 -0.00001 0.00274 D86 -3.13316 -0.00000 -0.00003 -0.00001 -0.00004 -3.13320 D87 3.13923 -0.00000 0.00001 -0.00000 0.00000 3.13924 D88 -0.00124 -0.00000 0.00001 -0.00000 0.00000 -0.00124 D89 -0.00246 0.00000 0.00001 0.00000 0.00001 -0.00245 D90 3.14025 0.00000 0.00001 0.00000 0.00001 3.14026 D91 -0.00102 0.00000 0.00000 0.00000 0.00001 -0.00102 D92 -3.14069 0.00000 -0.00000 0.00000 -0.00000 -3.14069 D93 3.13501 0.00000 0.00002 0.00001 0.00003 3.13505 D94 -0.00465 0.00000 0.00002 0.00001 0.00002 -0.00463 D95 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D96 3.14136 -0.00000 -0.00000 -0.00000 -0.00000 3.14135 D97 3.13865 0.00000 0.00001 0.00000 0.00001 3.13866 D98 -0.00215 -0.00000 0.00001 0.00000 0.00001 -0.00215 D99 0.00131 -0.00000 -0.00000 -0.00000 -0.00001 0.00130 D100 -3.14099 -0.00000 -0.00000 -0.00000 -0.00000 -3.14099 D101 -3.14107 -0.00000 -0.00000 0.00000 -0.00000 -3.14107 D102 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D103 0.00046 0.00000 -0.00000 -0.00000 -0.00000 0.00045 D104 3.14092 0.00000 -0.00000 0.00000 -0.00000 3.14091 D105 -3.14043 0.00000 -0.00000 -0.00000 -0.00001 -3.14044 D106 0.00003 0.00000 -0.00000 -0.00000 -0.00000 0.00003 Item Value Threshold Converged? Maximum Force 0.000009 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001288 0.000006 NO RMS Displacement 0.000257 0.000004 NO Predicted change in Energy=-2.178995D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188510 5.347838 7.722869 2 9 0 -0.344310 7.423043 1.453488 3 9 0 2.950145 10.166735 4.809952 4 8 0 2.719576 5.927480 5.037913 5 1 0 1.771520 5.742826 4.994517 6 7 0 5.179317 6.080406 1.628741 7 7 0 4.919242 8.144544 2.520576 8 7 0 4.750572 7.192414 3.465917 9 7 0 1.879738 7.719605 8.749473 10 7 0 -0.096764 9.160424 15.950312 11 6 0 5.173817 7.426937 1.441442 12 6 0 4.904998 5.971967 2.915364 13 6 0 4.413415 7.545219 4.822084 14 6 0 2.912878 7.320072 5.134138 15 6 0 2.012013 8.104134 4.118737 16 6 0 1.195995 7.402959 3.225021 17 6 0 0.435359 8.112466 2.306581 18 6 0 0.408361 9.509879 2.296220 19 6 0 1.248418 10.183601 3.158324 20 6 0 2.047324 9.496809 4.029136 21 6 0 2.560856 7.839726 6.471333 22 6 0 2.201645 7.117211 7.595849 23 6 0 1.753474 5.496170 9.349028 24 6 0 1.635945 6.839042 9.731200 25 6 0 1.266578 7.314687 11.074031 26 6 0 1.078627 6.427621 12.143025 27 6 0 0.727831 6.898021 13.398716 28 6 0 0.560058 8.274441 13.603943 29 6 0 0.747990 9.170773 12.542137 30 6 0 1.098192 8.689866 11.291013 31 6 0 0.197877 8.763460 14.898000 32 1 0 5.368847 7.893395 0.485216 33 1 0 4.809731 5.058578 3.484228 34 1 0 1.179635 6.320439 3.183095 35 1 0 -0.313804 10.013340 1.654548 36 1 0 2.573269 8.917009 6.600260 37 1 0 1.594983 4.613732 9.953846 38 1 0 1.209473 5.359459 12.007191 39 1 0 0.584683 6.206676 14.221875 40 1 0 0.618155 10.235423 12.703482 41 1 0 1.245031 9.375136 10.463830 42 1 0 4.669950 8.593178 4.962448 43 1 0 4.995852 6.929256 5.511901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072961 0.000000 3 F 5.682159 5.444918 0.000000 4 O 2.797678 4.946939 4.251636 0.000000 5 H 2.788153 4.454071 4.581941 0.966846 0.000000 6 N 6.827882 5.687165 5.638031 4.206681 4.801613 7 N 6.507097 5.418877 3.634260 4.011345 4.668703 8 N 5.299836 5.482780 3.727539 2.862896 3.648654 9 N 2.602793 7.633199 4.759625 4.206271 4.244886 10 N 9.351423 14.602660 11.593271 11.724511 11.627549 11 C 7.258859 5.518142 4.878327 4.605027 5.199634 12 C 5.557062 5.638966 5.000698 3.046844 3.767501 13 C 4.265353 5.830807 3.002274 2.352181 3.202806 14 C 3.334058 4.916001 2.865305 1.409233 1.951896 15 C 4.540714 3.622112 2.369006 2.466445 2.529942 16 C 5.043733 2.347609 3.636964 2.790146 2.493669 17 C 6.328735 1.345717 4.100126 4.177558 3.824333 18 C 7.066826 2.373099 3.634690 5.068745 4.830082 19 C 6.715910 3.614406 2.371505 4.879726 4.833811 20 C 5.556758 4.080978 1.368780 3.769571 3.885926 21 C 2.813269 5.813122 2.885603 2.395114 2.683473 22 C 1.773975 6.656126 4.197745 2.868231 2.973360 23 C 1.689867 8.393634 6.621888 4.439042 4.361528 24 C 2.561720 8.531294 6.084352 4.902259 4.863767 25 C 3.993588 9.755078 7.085708 6.361625 6.299699 26 C 4.683540 10.829672 8.441416 7.309273 7.214583 27 C 6.062334 12.004732 9.454630 8.649394 8.547182 28 C 6.767857 12.213775 9.307393 9.140493 9.055326 29 C 6.317854 11.278555 8.101118 8.409488 8.352545 30 C 5.008951 10.023100 6.900363 7.025733 6.984574 31 C 8.192167 13.522041 10.550491 10.565182 10.472801 32 H 8.305301 5.813687 5.451747 5.622323 6.156258 33 H 4.992049 6.023184 5.595433 2.745483 3.461199 34 H 4.751140 2.555324 4.536007 2.442578 1.991285 35 H 8.053136 2.598268 4.542408 6.110876 5.808723 36 H 3.761286 6.101923 2.215637 3.376332 3.646457 37 H 2.422487 9.160195 7.689730 5.211242 5.089299 38 H 4.394777 10.865231 8.828367 7.153593 7.045598 39 H 6.748848 12.859793 10.481496 9.432968 9.314927 40 H 7.152693 11.636072 8.231082 9.040758 8.996767 41 H 4.962071 9.355369 5.958219 6.595543 6.586672 42 H 4.930487 6.230956 2.336036 3.303876 4.065271 43 H 3.907740 6.725464 3.893445 2.531730 3.474424 6 7 8 9 10 6 N 0.000000 7 N 2.263553 0.000000 8 N 2.189886 1.352284 0.000000 9 N 8.017419 6.943940 6.036188 0.000000 10 N 15.570193 14.371852 13.536241 7.604907 0.000000 11 C 1.359506 1.320719 2.081498 8.021466 15.533554 12 C 1.320004 2.208200 1.347756 6.800239 14.321094 13 C 3.595792 2.431458 1.441296 4.676998 12.115612 14 C 4.354460 3.396463 2.485231 3.781223 11.376926 15 C 4.508588 3.317790 2.959241 4.648556 12.064363 16 C 4.490447 3.861187 3.568946 5.575602 12.910962 17 C 5.205177 4.489102 4.561975 6.614486 13.694261 18 C 5.913445 4.718318 5.059014 6.856712 13.667900 19 C 5.884539 4.247285 4.615939 6.142539 12.903153 20 C 5.219491 3.514582 3.596526 5.046594 12.117124 21 C 5.779467 4.611224 3.774440 2.380812 9.932684 22 C 6.748916 5.848003 4.853763 1.340652 8.902497 23 C 8.466437 7.978955 6.816951 2.306312 7.773486 24 C 8.875857 8.029786 7.005679 1.341125 6.860645 25 C 10.297887 9.337677 8.368785 2.437929 5.389208 26 C 11.290986 10.501889 9.453057 3.718494 4.831686 27 C 12.610176 11.724149 10.720522 4.859769 3.508428 28 C 13.021398 11.910516 11.023192 5.061154 2.592649 29 C 12.177407 10.903402 10.114956 4.215572 3.511320 30 C 10.808531 9.582189 8.764380 2.830485 4.833054 31 C 14.425212 13.261786 12.405149 6.459310 1.162650 32 H 2.151860 2.099503 3.123815 8.972292 16.451367 33 H 2.150246 3.234781 2.134735 6.587012 14.010785 34 H 4.297800 4.213188 3.686722 5.782073 13.141406 35 H 6.755961 5.623805 6.073433 7.772439 14.322830 36 H 6.289181 4.769079 4.187956 2.556145 9.726860 37 H 9.181827 8.875293 7.661629 3.343359 7.713107 38 H 11.135153 10.560063 9.426158 4.078268 5.630434 39 H 13.405731 12.627911 11.576568 5.823514 3.489483 40 H 12.677470 11.250009 10.567373 4.853362 3.494086 41 H 10.217272 8.837956 8.125508 2.466304 5.652256 42 H 4.205600 2.495226 2.051400 4.784346 11.990683 43 H 3.979087 3.229677 2.077369 4.562531 11.826803 11 12 13 14 15 11 C 0.000000 12 C 2.088455 0.000000 13 C 3.467122 2.520387 0.000000 14 C 4.331197 3.272443 1.549090 0.000000 15 C 4.198036 3.789934 2.563945 1.567594 0.000000 16 C 4.359449 3.987521 3.594808 2.568908 1.398665 17 C 4.865326 4.992997 4.740723 3.842014 2.402045 18 C 5.270566 5.754989 5.126434 4.372830 2.805242 19 C 5.094668 5.582783 4.443688 3.856692 2.414468 20 C 4.555819 4.672397 3.167942 2.590058 1.396001 21 C 5.683112 4.650639 2.497746 1.477177 2.430195 22 C 6.841525 5.525092 3.573359 2.570413 3.619432 23 C 8.829299 7.179868 5.636232 4.736679 5.850151 24 C 9.032288 7.608819 5.684404 4.795302 5.765555 25 C 10.395474 9.033540 7.003040 6.163819 7.039532 26 C 11.501873 9.999922 8.121946 7.299687 8.250521 27 C 12.768043 11.322851 9.357404 8.558960 9.445731 28 C 13.035776 11.765441 9.617753 8.842182 9.597203 29 C 12.077017 10.963021 8.699253 7.936642 8.584238 30 C 10.734046 9.593238 7.358530 6.563271 7.253943 31 C 14.409206 13.173191 10.989948 10.236581 10.950722 32 H 1.081660 3.132517 4.454492 5.288947 4.951285 33 H 3.148755 1.080260 2.851370 3.381510 4.183927 34 H 4.495685 3.751192 3.826709 2.794632 2.179415 35 H 6.070328 6.719988 6.202540 5.456439 3.889309 36 H 5.966285 5.262004 2.903421 2.194323 2.670904 37 H 9.653144 7.895646 6.547683 5.682491 6.812145 38 H 11.472817 9.833279 8.165081 7.347410 8.390770 39 H 13.634099 12.106089 10.237527 9.447068 10.378392 40 H 12.468969 11.504839 9.151920 8.429709 8.954501 41 H 10.031666 9.052969 6.724326 5.950682 6.516434 42 H 3.743191 3.334147 1.087993 2.176597 2.831190 43 H 4.104630 2.768873 1.092928 2.152724 3.496361 16 17 18 19 20 16 C 0.000000 17 C 1.387624 0.000000 18 C 2.433547 1.397712 0.000000 19 C 2.781936 2.382464 1.379427 0.000000 20 C 2.399078 2.735331 2.385239 1.366839 0.000000 21 C 3.548543 4.683726 4.985400 4.265241 2.995658 22 C 4.494121 5.664509 6.084964 5.477501 4.290425 23 C 6.438175 7.627483 8.225648 7.781511 6.662786 24 C 6.545374 7.628105 7.994951 7.385049 6.304482 25 C 7.849824 8.842826 9.088749 8.419585 7.416318 26 C 8.971948 10.000406 10.339687 9.739665 8.728888 27 C 10.196971 11.162253 11.410051 10.767157 9.812430 28 C 10.434842 11.299212 11.376023 10.640944 9.766426 29 C 9.493921 10.294871 10.257151 9.451571 8.617758 30 C 8.168594 9.027334 9.058398 8.270093 7.367962 31 C 11.794306 12.610473 12.625621 11.871834 11.049455 32 H 5.015950 5.263523 5.522606 5.419270 5.114961 33 H 4.315368 5.463353 6.371617 6.249403 5.256017 34 H 1.083455 2.129222 3.399108 3.863854 3.399706 35 H 3.399995 2.144694 1.089376 2.175056 3.388274 36 H 3.947337 4.863500 4.854181 3.899539 2.687650 37 H 7.294934 8.489201 9.166218 8.793331 7.690985 38 H 9.016794 10.113364 10.591067 10.078507 9.026019 39 H 11.078610 12.067667 12.375923 11.775341 10.810006 40 H 9.909490 10.613007 10.434631 9.566084 8.822265 41 H 7.502816 8.294011 8.211456 7.350105 6.485659 42 H 4.062467 5.021601 5.109818 4.182247 2.926736 43 H 4.460172 5.698435 6.168086 5.493027 4.181476 21 22 23 24 25 21 C 0.000000 22 C 1.384050 0.000000 23 C 3.798058 2.429458 0.000000 24 C 3.533208 2.226458 1.401132 0.000000 25 C 4.809953 3.607090 2.553372 1.471689 0.000000 26 C 6.029853 4.734291 3.021496 2.509337 1.401770 27 C 7.227407 5.991113 4.406484 3.778733 2.422399 28 C 7.420666 6.334918 5.219898 4.268026 2.796561 29 C 6.474012 5.549414 4.970881 3.758564 2.422669 30 C 5.107977 4.164743 3.794785 2.479465 1.402338 31 C 8.800322 7.748976 6.624663 5.698004 4.226559 32 H 6.612209 7.822707 9.868372 10.026686 11.370423 33 H 4.659938 5.286352 6.627826 7.229635 8.674623 34 H 3.876663 4.599104 6.247195 6.584440 7.953802 35 H 6.015787 7.072066 9.158793 8.894380 9.925069 36 H 1.085042 2.090114 4.464295 3.872894 4.928439 37 H 4.844361 3.492219 1.081490 2.236795 2.942418 38 H 6.214795 4.851189 2.716699 2.747941 2.167248 39 H 8.163517 6.880978 5.061179 4.655234 3.406111 40 H 6.953642 6.190202 5.916235 4.626637 3.406796 41 H 4.475367 3.773413 4.067883 2.668583 2.149013 42 H 2.700501 3.899463 6.110595 5.918038 7.111184 43 H 2.771042 3.490811 5.224011 5.394404 6.707707 26 27 28 29 30 26 C 0.000000 27 C 1.386036 0.000000 28 C 2.411212 1.401712 0.000000 29 C 2.791684 2.428896 1.402199 0.000000 30 C 2.417450 2.791109 2.410770 1.385361 0.000000 31 C 3.717762 2.451237 1.429999 2.453287 3.718379 32 H 12.508357 13.758208 13.977505 12.975106 11.646377 33 H 9.527338 10.878536 11.437226 10.744935 9.375909 34 H 8.961140 10.241906 10.620550 9.792977 8.447435 35 H 11.171589 12.194905 12.106835 10.971642 9.828875 36 H 6.257256 7.328094 7.315565 6.221089 4.922460 37 H 2.889519 4.223395 5.272103 5.308792 4.318528 38 H 1.084684 2.129670 3.386514 3.876242 3.408358 39 H 2.148119 1.084454 2.158263 3.410874 3.875549 40 H 3.876275 3.410811 2.158624 1.084605 2.148081 41 H 3.396356 3.875196 3.397209 2.146666 1.084153 42 H 8.315523 9.464908 9.574354 8.553776 7.267567 43 H 7.718037 8.967655 9.325607 8.514280 7.189550 31 32 33 34 35 31 C 0.000000 32 H 15.337024 0.000000 33 H 12.855720 4.164478 0.000000 34 H 12.007132 5.225155 3.854942 0.000000 35 H 13.312139 6.176895 7.358533 4.266654 0.000000 36 H 8.632413 6.801236 5.440488 4.512362 5.830712 37 H 6.604302 10.707623 7.237986 6.994886 10.083531 38 H 4.579009 12.509082 9.257067 8.876319 11.452345 39 H 2.672809 14.643396 11.595957 11.055387 13.161903 40 H 2.675672 13.316914 11.373816 10.309226 11.090393 41 H 4.597014 10.898356 8.947324 7.895857 8.968876 42 H 10.896955 4.585167 3.833806 4.529209 6.147915 43 H 10.699707 5.131886 2.765056 4.511930 7.251427 36 37 38 39 40 36 H 0.000000 37 H 5.542723 0.000000 38 H 6.614454 2.218322 0.000000 39 H 8.330030 4.666289 2.452135 0.000000 40 H 6.542936 6.333886 4.960797 4.305513 0.000000 41 H 4.111116 4.801408 4.302195 4.959647 2.479740 42 H 2.680180 7.085581 8.488830 10.398163 8.890311 43 H 3.317317 6.054621 7.680477 9.790004 9.045099 41 42 43 41 H 0.000000 42 H 6.527384 0.000000 43 H 6.676271 1.782343 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): 0.3150371 0.0583387 0.0552084 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 2801.3807923103 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-83015.chk" B after Tr= 0.000248 -0.000130 0.000058 Rot= 1.000000 0.000002 -0.000001 -0.000009 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37192323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 35. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2924 931. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 35. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 2457 2233. Error on total polarization charges = 0.00821 SCF Done: E(RAPF) = -1753.54017656 A.U. after 7 cycles NFock= 7 Conv=0.39D-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 -0.000003624 0.000004116 -0.000002850 2 9 -0.000002491 -0.000001350 -0.000001148 3 9 -0.000004805 -0.000002293 -0.000003567 4 8 0.000004990 0.000007158 0.000003317 5 1 -0.000004305 -0.000000503 0.000000948 6 7 -0.000002049 0.000003111 -0.000003758 7 7 -0.000000083 -0.000000156 0.000000830 8 7 -0.000000831 0.000001000 -0.000002955 9 7 -0.000001232 0.000001781 0.000004141 10 7 0.000002035 -0.000000516 -0.000001422 11 6 -0.000000866 -0.000002292 -0.000001974 12 6 0.000000274 0.000001805 0.000005313 13 6 -0.000000155 0.000000918 0.000000478 14 6 -0.000007196 -0.000010435 0.000002687 15 6 -0.000001395 0.000005202 -0.000004293 16 6 -0.000000265 -0.000001775 0.000001171 17 6 0.000000827 0.000004616 0.000003949 18 6 -0.000001484 -0.000002594 -0.000000736 19 6 -0.000005182 -0.000003268 -0.000003111 20 6 0.000007801 0.000000820 0.000007508 21 6 0.000003545 0.000000026 -0.000002601 22 6 0.000003695 -0.000006638 -0.000001378 23 6 0.000004280 -0.000001484 0.000000734 24 6 -0.000001595 0.000002278 -0.000000707 25 6 0.000001141 0.000001132 -0.000001115 26 6 0.000000997 0.000001354 0.000000833 27 6 0.000001578 0.000001415 -0.000001196 28 6 0.000001765 -0.000000655 -0.000001841 29 6 0.000000817 -0.000001661 0.000001876 30 6 0.000001172 -0.000001852 -0.000000842 31 6 0.000000698 0.000001249 0.000004415 32 1 -0.000001171 0.000000403 -0.000001434 33 1 -0.000000270 -0.000000679 -0.000001131 34 1 -0.000001082 -0.000000517 -0.000001750 35 1 -0.000001047 0.000000491 0.000000326 36 1 -0.000000810 0.000000489 0.000000912 37 1 0.000001180 -0.000000569 0.000000445 38 1 0.000001564 -0.000001010 -0.000000306 39 1 0.000001573 -0.000000286 0.000001103 40 1 0.000000696 0.000000499 0.000000536 41 1 0.000000608 0.000000281 -0.000000260 42 1 -0.000001046 0.000001090 -0.000000553 43 1 0.000001747 -0.000000705 -0.000000592 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010435 RMS 0.000002685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007079 RMS 0.000001390 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= -5.44D-09 DEPred=-2.18D-09 R= 2.50D+00 Trust test= 2.50D+00 RLast= 9.17D-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 --- 0.00046 0.00308 0.00332 0.00697 0.01102 Eigenvalues --- 0.01230 0.01507 0.01524 0.01722 0.01784 Eigenvalues --- 0.01804 0.01851 0.02014 0.02029 0.02062 Eigenvalues --- 0.02063 0.02086 0.02127 0.02132 0.02169 Eigenvalues --- 0.02172 0.02199 0.02202 0.02206 0.02234 Eigenvalues --- 0.02295 0.02306 0.02343 0.02451 0.02484 Eigenvalues --- 0.02509 0.02727 0.03505 0.04706 0.05368 Eigenvalues --- 0.05512 0.06132 0.06477 0.07249 0.07666 Eigenvalues --- 0.07854 0.08355 0.09472 0.12608 0.13515 Eigenvalues --- 0.15625 0.15787 0.15937 0.15981 0.15996 Eigenvalues --- 0.16003 0.16004 0.16008 0.16087 0.16121 Eigenvalues --- 0.16334 0.17034 0.19161 0.21951 0.22069 Eigenvalues --- 0.22654 0.23001 0.23602 0.23719 0.23824 Eigenvalues --- 0.23896 0.24011 0.24382 0.24889 0.25004 Eigenvalues --- 0.25052 0.25111 0.25340 0.25838 0.26285 Eigenvalues --- 0.27373 0.27897 0.31663 0.32715 0.34253 Eigenvalues --- 0.34437 0.34645 0.34957 0.35174 0.35316 Eigenvalues --- 0.35361 0.35405 0.35448 0.35523 0.35673 Eigenvalues --- 0.35815 0.35870 0.36337 0.36848 0.39574 Eigenvalues --- 0.40243 0.41127 0.41569 0.41869 0.42356 Eigenvalues --- 0.43207 0.44445 0.44723 0.45432 0.46037 Eigenvalues --- 0.46512 0.46603 0.46702 0.47256 0.48592 Eigenvalues --- 0.49384 0.50788 0.51589 0.52065 0.52804 Eigenvalues --- 0.53749 0.54627 0.55208 0.55753 0.56674 Eigenvalues --- 0.59948 0.65705 1.26449 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-1.40687980D-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: 1.08742 -0.08742 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00012722 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 3.35233 -0.00000 -0.00000 -0.00001 -0.00001 3.35231 R2 3.19339 0.00000 -0.00000 -0.00000 -0.00000 3.19338 R3 2.54304 0.00000 0.00000 0.00000 0.00001 2.54304 R4 2.58662 -0.00001 -0.00000 -0.00001 -0.00001 2.58661 R5 1.82707 0.00000 0.00000 0.00001 0.00001 1.82708 R6 2.66306 -0.00001 0.00000 -0.00001 -0.00001 2.66306 R7 2.56909 -0.00000 0.00000 -0.00000 -0.00000 2.56909 R8 2.49445 0.00000 0.00000 0.00001 0.00001 2.49445 R9 2.55545 0.00000 0.00000 -0.00000 -0.00000 2.55545 R10 2.49580 0.00000 -0.00000 0.00000 0.00000 2.49580 R11 2.54689 -0.00000 -0.00000 -0.00000 -0.00000 2.54688 R12 2.72365 0.00000 0.00000 0.00000 0.00000 2.72366 R13 2.53347 0.00000 0.00000 0.00000 0.00000 2.53347 R14 2.53436 -0.00000 -0.00000 -0.00000 -0.00000 2.53436 R15 2.19709 -0.00000 -0.00000 -0.00000 -0.00000 2.19709 R16 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 R17 2.04140 0.00000 0.00000 0.00000 0.00000 2.04140 R18 2.92736 0.00000 0.00000 0.00001 0.00001 2.92737 R19 2.05601 0.00000 0.00000 0.00000 0.00000 2.05601 R20 2.06533 0.00000 0.00000 0.00000 0.00000 2.06534 R21 2.96232 0.00000 -0.00000 0.00000 -0.00000 2.96232 R22 2.79146 -0.00000 0.00000 -0.00001 -0.00001 2.79145 R23 2.64309 0.00000 -0.00000 0.00000 0.00000 2.64309 R24 2.63806 -0.00000 0.00000 -0.00000 -0.00000 2.63806 R25 2.62223 0.00000 0.00000 0.00000 0.00000 2.62223 R26 2.04743 0.00000 0.00000 0.00000 0.00000 2.04743 R27 2.64129 -0.00000 -0.00000 -0.00001 -0.00001 2.64128 R28 2.60674 -0.00000 0.00000 -0.00000 -0.00000 2.60674 R29 2.05862 0.00000 0.00000 0.00000 0.00000 2.05862 R30 2.58295 0.00000 0.00000 0.00000 0.00000 2.58296 R31 2.61548 -0.00000 -0.00000 -0.00000 -0.00000 2.61547 R32 2.05043 0.00000 0.00000 0.00000 0.00000 2.05043 R33 2.64776 0.00000 0.00000 0.00000 0.00001 2.64776 R34 2.04372 0.00000 0.00000 0.00000 0.00000 2.04372 R35 2.78109 -0.00000 -0.00000 -0.00000 -0.00000 2.78108 R36 2.64896 -0.00000 -0.00000 -0.00000 -0.00000 2.64896 R37 2.65003 -0.00000 -0.00000 -0.00000 -0.00000 2.65003 R38 2.61923 -0.00000 0.00000 0.00000 0.00000 2.61923 R39 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R40 2.64885 -0.00000 -0.00000 -0.00000 -0.00000 2.64885 R41 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 R42 2.64977 -0.00000 -0.00000 -0.00000 -0.00000 2.64977 R43 2.70231 0.00000 0.00000 0.00001 0.00001 2.70231 R44 2.61795 0.00000 0.00000 0.00000 0.00000 2.61796 R45 2.04961 0.00000 -0.00000 0.00000 0.00000 2.04961 R46 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 A1 1.55405 -0.00000 0.00000 0.00000 0.00000 1.55406 A2 1.90318 -0.00000 -0.00000 -0.00001 -0.00001 1.90317 A3 1.78730 0.00000 -0.00000 -0.00000 -0.00000 1.78729 A4 1.78511 0.00000 -0.00000 -0.00000 -0.00000 1.78511 A5 1.91529 -0.00000 0.00000 0.00000 0.00000 1.91529 A6 2.11135 0.00000 0.00000 0.00000 0.00000 2.11135 A7 2.25600 -0.00000 -0.00000 -0.00001 -0.00001 2.25600 A8 1.95900 -0.00000 0.00000 -0.00000 -0.00000 1.95899 A9 2.01127 -0.00000 0.00000 -0.00000 0.00000 2.01127 A10 2.15100 0.00000 -0.00000 -0.00000 -0.00000 2.15099 A11 2.12089 0.00000 0.00000 0.00000 0.00000 2.12090 A12 1.92579 -0.00000 -0.00000 -0.00000 -0.00000 1.92579 A13 2.21563 -0.00000 0.00000 -0.00000 -0.00000 2.21563 A14 2.14176 0.00000 -0.00000 0.00000 0.00000 2.14176 A15 1.96120 0.00000 0.00000 0.00000 0.00000 1.96120 A16 1.87760 -0.00000 -0.00000 -0.00001 -0.00001 1.87759 A17 1.90844 -0.00000 -0.00000 -0.00000 -0.00000 1.90844 A18 1.92027 -0.00000 0.00000 -0.00000 -0.00000 1.92026 A19 1.88300 0.00000 0.00000 0.00001 0.00001 1.88301 A20 1.91322 0.00000 -0.00000 0.00000 0.00000 1.91322 A21 1.83666 0.00000 -0.00000 0.00001 0.00001 1.83667 A22 1.95110 0.00000 -0.00000 0.00000 0.00000 1.95111 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0.00000 0.00000 0.00000 2.09790 A42 2.12631 -0.00000 0.00000 -0.00001 -0.00001 2.12630 A43 2.23153 -0.00000 0.00000 -0.00001 -0.00001 2.23152 A44 2.04217 0.00000 0.00000 0.00001 0.00001 2.04218 A45 2.00945 0.00000 -0.00000 -0.00000 -0.00001 2.00945 A46 1.96576 0.00000 -0.00000 0.00000 0.00000 1.96576 A47 2.19047 -0.00000 0.00000 -0.00000 0.00000 2.19047 A48 2.12573 0.00000 -0.00000 -0.00000 -0.00000 2.12573 A49 1.94787 -0.00000 0.00000 -0.00000 -0.00000 1.94787 A50 2.09933 0.00000 -0.00000 -0.00000 -0.00000 2.09933 A51 2.23596 0.00000 0.00000 0.00000 0.00000 2.23596 A52 1.99805 0.00000 -0.00000 -0.00000 -0.00000 1.99805 A53 2.09594 -0.00000 -0.00000 -0.00000 -0.00000 2.09594 A54 2.18914 0.00000 0.00000 0.00001 0.00001 2.18915 A55 2.12346 -0.00000 0.00000 -0.00000 0.00000 2.12346 A56 2.08089 0.00000 -0.00000 0.00000 0.00000 2.08089 A57 2.07884 -0.00000 -0.00000 -0.00000 -0.00000 2.07884 A58 2.10604 0.00000 0.00000 0.00000 0.00000 2.10604 A59 2.10773 -0.00000 0.00000 -0.00000 -0.00000 2.10773 A60 2.06940 0.00000 -0.00000 0.00000 0.00000 2.06940 A61 2.09001 0.00000 0.00000 0.00000 0.00000 2.09001 A62 2.09985 0.00000 -0.00000 0.00000 0.00000 2.09985 A63 2.09332 -0.00000 -0.00000 -0.00000 -0.00000 2.09332 A64 2.09531 -0.00000 -0.00000 -0.00000 -0.00000 2.09530 A65 2.09279 0.00000 0.00000 0.00000 0.00000 2.09279 A66 2.09509 0.00000 -0.00000 -0.00000 -0.00000 2.09509 A67 2.08961 0.00000 0.00000 0.00000 0.00000 2.08961 A68 2.09299 -0.00000 -0.00000 -0.00000 -0.00000 2.09299 A69 2.10059 -0.00000 0.00000 0.00000 0.00000 2.10059 A70 2.10656 -0.00000 0.00000 -0.00000 -0.00000 2.10656 A71 2.07775 0.00000 0.00000 0.00000 0.00000 2.07776 A72 2.09887 0.00000 -0.00000 -0.00000 -0.00000 2.09887 A73 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 A74 3.14141 -0.00000 0.00000 0.00000 0.00000 3.14141 D1 -0.00583 -0.00000 0.00001 -0.00007 -0.00006 -0.00589 D2 3.08322 -0.00000 0.00001 -0.00002 -0.00001 3.08321 D3 -0.00002 0.00000 -0.00001 0.00007 0.00006 0.00005 D4 3.13367 0.00000 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0.00002 -2.40833 D23 -1.31789 -0.00000 0.00001 0.00001 0.00001 -1.31787 D24 2.84909 0.00000 0.00001 0.00002 0.00003 2.84912 D25 0.77248 0.00000 0.00001 0.00003 0.00003 0.77251 D26 0.01027 0.00000 -0.00000 0.00004 0.00004 0.01031 D27 -3.08099 0.00000 -0.00001 -0.00000 -0.00001 -3.08100 D28 -0.01049 0.00000 0.00000 0.00001 0.00001 -0.01048 D29 3.14125 -0.00000 -0.00000 -0.00001 -0.00001 3.14123 D30 1.13823 0.00000 -0.00001 0.00011 0.00010 1.13832 D31 -0.97262 0.00000 -0.00001 0.00011 0.00010 -0.97252 D32 -3.02184 -0.00000 -0.00001 0.00009 0.00008 -3.02176 D33 -3.05337 0.00000 -0.00001 0.00010 0.00008 -3.05329 D34 1.11897 0.00000 -0.00001 0.00009 0.00008 1.11906 D35 -0.93025 -0.00000 -0.00001 0.00008 0.00007 -0.93019 D36 -0.96687 0.00000 -0.00001 0.00010 0.00009 -0.96678 D37 -3.07771 0.00000 -0.00001 0.00010 0.00009 -3.07762 D38 1.15625 -0.00000 -0.00001 0.00009 0.00007 1.15632 D39 -0.04748 -0.00000 -0.00000 -0.00002 -0.00003 -0.04750 D40 -3.13094 -0.00000 -0.00000 -0.00003 -0.00003 -3.13097 D41 1.99406 0.00000 -0.00000 -0.00002 -0.00002 1.99404 D42 -1.08939 0.00000 -0.00001 -0.00002 -0.00003 -1.08942 D43 -2.18335 -0.00000 -0.00000 -0.00003 -0.00003 -2.18338 D44 1.01638 -0.00000 -0.00001 -0.00004 -0.00004 1.01634 D45 0.10675 -0.00000 0.00001 -0.00004 -0.00003 0.10671 D46 -3.02530 -0.00000 0.00001 -0.00003 -0.00003 -3.02532 D47 -1.94460 -0.00000 0.00001 -0.00004 -0.00002 -1.94462 D48 1.20655 -0.00000 0.00001 -0.00003 -0.00002 1.20653 D49 2.23879 0.00000 0.00001 -0.00003 -0.00001 2.23878 D50 -0.89325 0.00000 0.00001 -0.00002 -0.00001 -0.89326 D51 -3.10836 -0.00000 -0.00000 -0.00002 -0.00002 -3.10838 D52 -0.03195 -0.00000 -0.00000 -0.00001 -0.00001 -0.03196 D53 -0.02291 -0.00000 -0.00000 -0.00001 -0.00001 -0.02293 D54 3.05350 -0.00000 0.00000 -0.00001 -0.00001 3.05349 D55 0.05954 -0.00000 0.00000 -0.00000 0.00000 0.05954 D56 -3.12445 -0.00000 0.00001 0.00003 0.00004 -3.12442 D57 -3.02482 -0.00000 -0.00000 -0.00000 -0.00001 -3.02482 D58 0.07438 0.00000 0.00000 0.00003 0.00003 0.07440 D59 3.14137 -0.00000 -0.00000 -0.00001 -0.00001 3.14136 D60 -0.05977 0.00000 -0.00000 -0.00000 -0.00000 -0.05977 D61 0.06245 0.00000 -0.00000 -0.00001 -0.00002 0.06244 D62 -3.13868 0.00000 -0.00000 -0.00000 -0.00001 -3.13869 D63 -3.11027 0.00000 0.00000 0.00001 0.00001 -3.11026 D64 0.09460 0.00000 0.00000 0.00001 0.00001 0.09461 D65 0.09167 -0.00000 0.00000 0.00000 0.00000 0.09167 D66 -2.98665 -0.00000 -0.00000 -0.00000 -0.00000 -2.98665 D67 -0.04004 0.00000 0.00000 0.00001 0.00001 -0.04002 D68 3.03525 0.00000 0.00000 0.00002 0.00002 3.03527 D69 3.05567 0.00000 0.00000 0.00000 0.00000 3.05567 D70 -0.04258 -0.00000 -0.00000 -0.00003 -0.00003 -0.04261 D71 0.07950 -0.00000 -0.00001 -0.00006 -0.00007 0.07943 D72 -3.11916 -0.00000 -0.00001 -0.00001 -0.00001 -3.11918 D73 -3.07149 -0.00000 -0.00000 -0.00007 -0.00007 -3.07157 D74 0.01303 -0.00000 -0.00000 -0.00001 -0.00002 0.01301 D75 0.00594 -0.00000 0.00000 -0.00006 -0.00006 0.00588 D76 3.13676 -0.00000 0.00000 -0.00004 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0.00001 -0.00462 D95 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D96 3.14135 0.00000 -0.00000 -0.00000 -0.00000 3.14135 D97 3.13866 -0.00000 0.00000 0.00000 0.00000 3.13867 D98 -0.00215 -0.00000 0.00000 0.00000 0.00000 -0.00215 D99 0.00130 0.00000 -0.00000 -0.00000 -0.00000 0.00130 D100 -3.14099 -0.00000 -0.00000 -0.00000 -0.00000 -3.14099 D101 -3.14107 -0.00000 -0.00000 0.00000 0.00000 -3.14107 D102 -0.00018 -0.00000 0.00000 -0.00000 0.00000 -0.00018 D103 0.00045 -0.00000 -0.00000 -0.00000 -0.00000 0.00045 D104 3.14091 -0.00000 -0.00000 -0.00000 -0.00000 3.14091 D105 -3.14044 0.00000 -0.00000 -0.00000 -0.00000 -3.14044 D106 0.00003 0.00000 -0.00000 -0.00000 -0.00000 0.00002 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000645 0.000006 NO RMS Displacement 0.000127 0.000004 NO Predicted change in Energy=-1.260227D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188362 5.347833 7.722852 2 9 0 -0.344190 7.422878 1.453391 3 9 0 2.950060 10.166710 4.809940 4 8 0 2.719574 5.927449 5.037975 5 1 0 1.771516 5.742794 4.994559 6 7 0 5.179271 6.080599 1.628679 7 7 0 4.919246 8.144681 2.520656 8 7 0 4.750568 7.192491 3.465934 9 7 0 1.879726 7.719601 8.749490 10 7 0 -0.096646 9.160472 15.950350 11 6 0 5.173797 7.427141 1.441471 12 6 0 4.904975 5.972080 2.915303 13 6 0 4.413407 7.545205 4.822126 14 6 0 2.912863 7.320041 5.134164 15 6 0 2.012022 8.104070 4.118718 16 6 0 1.196054 7.402863 3.224979 17 6 0 0.435419 8.112338 2.306513 18 6 0 0.408366 9.509746 2.296144 19 6 0 1.248374 10.183496 3.158271 20 6 0 2.047298 9.496744 4.029102 21 6 0 2.560844 7.839709 6.471350 22 6 0 2.201617 7.117200 7.595863 23 6 0 1.753403 5.496165 9.349030 24 6 0 1.635902 6.839039 9.731211 25 6 0 1.266565 7.314693 11.074045 26 6 0 1.078464 6.427620 12.143005 27 6 0 0.727702 6.898030 13.398703 28 6 0 0.560112 8.274464 13.603970 29 6 0 0.748191 9.170802 12.542197 30 6 0 1.098360 8.689886 11.291064 31 6 0 0.197965 8.763495 14.898035 32 1 0 5.368825 7.893658 0.485271 33 1 0 4.809700 5.058652 3.484105 34 1 0 1.179725 6.320342 3.183054 35 1 0 -0.313795 10.013182 1.654447 36 1 0 2.573265 8.916993 6.600281 37 1 0 1.594902 4.613723 9.953842 38 1 0 1.209157 5.359443 12.007138 39 1 0 0.584436 6.206678 14.221838 40 1 0 0.618496 10.235465 12.703572 41 1 0 1.245310 9.375163 10.463907 42 1 0 4.669937 8.593158 4.962549 43 1 0 4.995854 6.929204 5.511903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072889 0.000000 3 F 5.682149 5.444916 0.000000 4 O 2.797625 4.946938 4.251641 0.000000 5 H 2.788070 4.454073 4.581930 0.966849 0.000000 6 N 6.827989 5.686921 5.637917 4.206765 4.801673 7 N 6.507145 5.418839 3.634159 4.011430 4.668776 8 N 5.299907 5.482697 3.727487 2.862967 3.648707 9 N 2.602792 7.633276 4.759623 4.206245 4.244877 10 N 9.351428 14.602819 11.593260 11.724481 11.627550 11 C 7.258932 5.518002 4.878199 4.605120 5.199710 12 C 5.557176 5.638771 5.000626 3.046918 3.767552 13 C 4.265382 5.830786 3.002302 2.352189 3.202812 14 C 3.334039 4.916000 2.865314 1.409229 1.951889 15 C 4.540674 3.622116 2.369005 2.466443 2.529934 16 C 5.043678 2.347610 3.636961 2.790146 2.493672 17 C 6.328667 1.345720 4.100123 4.177558 3.824329 18 C 7.066757 2.373097 3.634691 5.068744 4.830067 19 C 6.715848 3.614400 2.371503 4.879719 4.833784 20 C 5.556721 4.080983 1.368773 3.769569 3.885912 21 C 2.813263 5.813164 2.885603 2.395098 2.683468 22 C 1.773968 6.656165 4.197743 2.868201 2.973342 23 C 1.689865 8.393642 6.621882 4.438996 4.361487 24 C 2.561720 8.531349 6.084349 4.902224 4.863744 25 C 3.993587 9.755163 7.085701 6.361589 6.299681 26 C 4.683542 10.829697 8.441417 7.309231 7.214540 27 C 6.062337 12.004786 9.454629 8.649356 8.547149 28 C 6.767859 12.213907 9.307385 9.140461 9.055319 29 C 6.317853 11.278747 8.101102 8.409461 8.352561 30 C 5.008948 10.023276 6.900346 7.025704 6.984588 31 C 8.192172 13.522190 10.550484 10.565153 10.472800 32 H 8.305369 5.813556 5.451600 5.622421 6.156340 33 H 4.992195 6.022951 5.595387 2.745532 3.461225 34 H 4.751093 2.555315 4.536010 2.442587 1.991314 35 H 8.053062 2.598273 4.542406 6.110876 5.808708 36 H 3.761279 6.101999 2.215646 3.376326 3.646461 37 H 2.422484 9.160190 7.689723 5.211190 5.089251 38 H 4.394779 10.865184 8.828376 7.153546 7.045528 39 H 6.748852 12.859810 10.481501 9.432927 9.314881 40 H 7.152691 11.636321 8.231060 9.040736 8.996801 41 H 4.962067 9.355603 5.958193 6.595522 6.586711 42 H 4.930479 6.230988 2.336093 3.303878 4.065273 43 H 3.907819 6.725422 3.893516 2.531713 3.474416 6 7 8 9 10 6 N 0.000000 7 N 2.263553 0.000000 8 N 2.189886 1.352284 0.000000 9 N 8.017436 6.943901 6.036186 0.000000 10 N 15.570202 14.371767 13.536213 7.604902 0.000000 11 C 1.359504 1.320719 2.081499 8.021445 15.533499 12 C 1.320007 2.208200 1.347753 6.800272 14.321121 13 C 3.595793 2.431462 1.441298 4.676980 12.115570 14 C 4.354452 3.396473 2.485240 3.781218 11.376916 15 C 4.508458 3.317740 2.959178 4.648588 12.064410 16 C 4.490276 3.861156 3.568877 5.575657 12.911055 17 C 5.204955 4.489054 4.561895 6.614546 13.694377 18 C 5.913213 4.718246 5.058932 6.856763 13.668005 19 C 5.884332 4.247189 4.615856 6.142566 12.903215 20 C 5.219323 3.514480 3.596444 5.046621 12.117167 21 C 5.779455 4.611188 3.774428 2.380813 9.932679 22 C 6.748945 5.847987 4.853775 1.340655 8.902496 23 C 8.466520 7.978966 6.816988 2.306312 7.773497 24 C 8.875907 8.029766 7.005694 1.341124 6.860647 25 C 10.297922 9.337634 8.368784 2.437923 5.389212 26 C 11.291063 10.501882 9.453091 3.718492 4.831691 27 C 12.610240 11.724125 10.720544 4.859766 3.508432 28 C 13.021416 11.910447 11.023174 5.061149 2.592651 29 C 12.177385 10.903298 10.114904 4.215564 3.511320 30 C 10.808511 9.582092 8.764329 2.830474 4.833057 31 C 14.425227 13.261710 12.405127 6.459307 1.162649 32 H 2.151858 2.099506 3.123817 8.972259 16.451287 33 H 2.150248 3.234782 2.134735 6.587084 14.010868 34 H 4.297666 4.213194 3.686676 5.782140 13.141511 35 H 6.755712 5.623729 6.073348 7.772496 14.322958 36 H 6.289135 4.769007 4.187921 2.556139 9.726845 37 H 9.181926 8.875313 7.661672 3.343361 7.713130 38 H 11.135273 10.560098 9.426230 4.078269 5.630441 39 H 13.405822 12.627909 11.576612 5.823513 3.489488 40 H 12.677415 11.249872 10.567292 4.853353 3.494082 41 H 10.217214 8.837823 8.125423 2.466291 5.652256 42 H 4.205599 2.495221 2.051396 4.784277 11.990577 43 H 3.979096 3.229677 2.077371 4.562560 11.826804 11 12 13 14 15 11 C 0.000000 12 C 2.088456 0.000000 13 C 3.467126 2.520384 0.000000 14 C 4.331198 3.272438 1.549096 0.000000 15 C 4.197941 3.789824 2.563934 1.567592 0.000000 16 C 4.359350 3.987372 3.594788 2.568906 1.398665 17 C 4.865185 4.992821 4.740710 3.842014 2.402047 18 C 5.270393 5.754818 5.126436 4.372833 2.805247 19 C 5.094491 5.582633 4.443695 3.856689 2.414462 20 C 4.555665 4.672272 3.167942 2.590058 1.396000 21 C 5.683082 4.650641 2.497731 1.477173 2.430220 22 C 6.841525 5.525132 3.573349 2.570405 3.619447 23 C 8.829341 7.179954 5.636226 4.736662 5.850147 24 C 9.032295 7.608880 5.684392 4.795293 5.765574 25 C 10.395460 9.033587 7.003016 6.163806 7.039559 26 C 11.501897 10.000010 8.121953 7.299678 8.250528 27 C 12.768051 11.322927 9.357400 8.558951 9.445748 28 C 13.035737 11.765476 9.617718 8.842171 9.597244 29 C 12.076939 10.963018 8.699188 7.936629 8.584299 30 C 10.733974 9.593235 7.358464 6.563255 7.254000 31 C 14.409160 13.173224 10.989911 10.236573 10.950769 32 H 1.081661 3.132519 4.454498 5.288949 4.951195 33 H 3.148756 1.080261 2.851367 3.381503 4.183814 34 H 4.495635 3.751062 3.826688 2.794637 2.179420 35 H 6.070143 6.719809 6.202542 5.456442 3.889314 36 H 5.966217 5.261981 2.903404 2.194329 2.670953 37 H 9.653200 7.895742 6.547676 5.682471 6.812135 38 H 11.472884 9.833405 8.165120 7.347404 8.390754 39 H 13.634132 12.106189 10.237542 9.447061 10.378397 40 H 12.468856 11.504806 9.151833 8.429695 8.954579 41 H 10.031557 9.052930 6.724230 5.950665 6.516513 42 H 3.743189 3.334143 1.087995 2.176600 2.831214 43 H 4.104634 2.768876 1.092929 2.152741 3.496359 16 17 18 19 20 16 C 0.000000 17 C 1.387624 0.000000 18 C 2.433545 1.397708 0.000000 19 C 2.781925 2.382453 1.379426 0.000000 20 C 2.399077 2.735333 2.385249 1.366841 0.000000 21 C 3.548578 4.683761 4.985431 4.265256 2.995675 22 C 4.494151 5.664537 6.084985 5.477506 4.290434 23 C 6.438178 7.627482 8.225640 7.781492 6.662780 24 C 6.545412 7.628144 7.994981 7.385060 6.304497 25 C 7.849878 8.842887 9.088801 8.419610 7.416340 26 C 8.971963 10.000418 10.339691 9.739658 8.728894 27 C 10.197004 11.162287 11.410077 10.767165 9.812445 28 C 10.434921 11.299308 11.376110 10.640993 9.766462 29 C 9.494037 10.295018 10.257288 9.451656 8.617813 30 C 8.168703 9.027470 9.058523 8.270170 7.368012 31 C 11.794395 12.610584 12.625721 11.871893 11.049498 32 H 5.015864 5.263386 5.522423 5.419077 5.114798 33 H 4.315195 5.463154 6.371438 6.249259 5.255906 34 H 1.083455 2.129217 3.399103 3.863844 3.399708 35 H 3.399997 2.144696 1.089376 2.175055 3.388282 36 H 3.947399 4.863568 4.854249 3.899590 2.687696 37 H 7.294928 8.489190 9.166201 8.793306 7.690975 38 H 9.016765 10.113320 10.591019 10.078466 9.026007 39 H 11.078621 12.067672 12.375921 11.775331 10.810012 40 H 9.909639 10.613200 10.434816 9.566202 8.822336 41 H 7.502964 8.294198 8.211634 7.350220 6.485729 42 H 4.062489 5.021639 5.109876 4.182306 2.926777 43 H 4.460140 5.698412 6.168091 5.493051 4.181500 21 22 23 24 25 21 C 0.000000 22 C 1.384049 0.000000 23 C 3.798052 2.429454 0.000000 24 C 3.533207 2.226458 1.401135 0.000000 25 C 4.809948 3.607086 2.553377 1.471686 0.000000 26 C 6.029853 4.734289 3.021498 2.509334 1.401770 27 C 7.227406 5.991112 4.406489 3.778732 2.422400 28 C 7.420661 6.334915 5.219905 4.268025 2.796562 29 C 6.474002 5.549409 4.970888 3.758563 2.422669 30 C 5.107965 4.164736 3.794790 2.479461 1.402336 31 C 8.800319 7.748976 6.624673 5.698006 4.226564 32 H 6.612171 7.822698 9.868407 10.026681 11.370394 33 H 4.659964 5.286423 6.627949 7.229737 8.674716 34 H 3.876707 4.599145 6.247210 6.584489 7.953868 35 H 6.015820 7.072089 9.158786 8.894415 9.925130 36 H 1.085043 2.090110 4.464287 3.872888 4.928427 37 H 4.844355 3.492215 1.081491 2.236801 2.942431 38 H 6.214799 4.851189 2.716696 2.747938 2.167248 39 H 8.163519 6.880978 5.061183 4.655233 3.406112 40 H 6.953629 6.190197 5.916243 4.626636 3.406796 41 H 4.475350 3.773406 4.067891 2.668582 2.149013 42 H 2.700452 3.899410 6.110545 5.917976 7.111103 43 H 2.771071 3.490844 5.224044 5.394438 6.707728 26 27 28 29 30 26 C 0.000000 27 C 1.386037 0.000000 28 C 2.411212 1.401711 0.000000 29 C 2.791681 2.428892 1.402197 0.000000 30 C 2.417447 2.791107 2.410772 1.385363 0.000000 31 C 3.717766 2.451240 1.430002 2.453288 3.718383 32 H 12.508366 13.758199 13.977446 12.975007 11.646288 33 H 9.527473 10.878662 11.437312 10.744983 9.375954 34 H 8.961166 10.241950 10.620641 9.793105 8.447555 35 H 11.171594 12.194936 12.106939 10.971806 9.829023 36 H 6.257252 7.328088 7.315552 6.221068 4.922436 37 H 2.889527 4.223407 5.272121 5.308811 4.318544 38 H 1.084685 2.129672 3.386515 3.876240 3.408356 39 H 2.148121 1.084455 2.158261 3.410871 3.875548 40 H 3.876273 3.410808 2.158622 1.084606 2.148084 41 H 3.396354 3.875196 3.397210 2.146667 1.084153 42 H 8.315479 9.464850 9.574257 8.553644 7.267436 43 H 7.718099 8.967705 9.325615 8.514249 7.189518 31 32 33 34 35 31 C 0.000000 32 H 15.336955 0.000000 33 H 12.855807 4.164479 0.000000 34 H 12.007233 5.225123 3.854764 0.000000 35 H 13.312260 6.176692 7.358343 4.266651 0.000000 36 H 8.632401 6.801155 5.440495 4.512426 5.830782 37 H 6.604324 10.707675 7.238120 6.994890 10.083513 38 H 4.579014 12.509137 9.257239 8.876297 11.452288 39 H 2.672811 14.643413 11.596108 11.055408 13.161900 40 H 2.675670 13.316778 11.373836 10.309386 11.090615 41 H 4.597017 10.898229 8.947333 7.896015 8.969084 42 H 10.896855 4.585168 3.833806 4.529225 6.147975 43 H 10.699713 5.131891 2.765064 4.511883 7.251431 36 37 38 39 40 36 H 0.000000 37 H 5.542716 0.000000 38 H 6.614458 2.218316 0.000000 39 H 8.330029 4.666298 2.452137 0.000000 40 H 6.542909 6.333906 4.960796 4.305510 0.000000 41 H 4.111081 4.801426 4.302195 4.959647 2.479741 42 H 2.680124 7.085531 8.488825 10.398127 8.890151 43 H 3.317349 6.054647 7.680580 9.790078 9.045039 41 42 43 41 H 0.000000 42 H 6.527215 0.000000 43 H 6.676199 1.782345 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): 0.3150470 0.0583380 0.0552086 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 2801.3851066882 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-83015.chk" B after Tr= 0.000101 -0.000076 0.000043 Rot= 1.000000 0.000002 -0.000000 -0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37192323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2528. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2171 413. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1114. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3222 1005. Error on total polarization charges = 0.00821 SCF Done: E(RAPF) = -1753.54017656 A.U. after 6 cycles NFock= 6 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 0.000002879 0.000001622 -0.000000390 2 9 -0.000001885 -0.000000734 0.000000283 3 9 -0.000001837 -0.000001031 -0.000001964 4 8 0.000001514 0.000004004 0.000000213 5 1 -0.000001888 -0.000000562 -0.000000247 6 7 -0.000000160 0.000002237 -0.000000820 7 7 -0.000000521 -0.000000046 0.000000665 8 7 -0.000000181 0.000000960 -0.000000567 9 7 0.000000448 0.000001035 0.000002966 10 7 0.000001624 -0.000000232 -0.000000322 11 6 -0.000001703 -0.000002115 -0.000002265 12 6 -0.000001741 0.000000349 0.000001040 13 6 0.000000615 0.000001794 -0.000001351 14 6 -0.000001053 -0.000008183 0.000003041 15 6 -0.000002960 0.000005652 -0.000004738 16 6 -0.000000486 -0.000002338 0.000001235 17 6 -0.000000187 0.000001275 0.000002021 18 6 -0.000001233 -0.000000413 -0.000000700 19 6 -0.000002821 -0.000002088 -0.000002154 20 6 0.000002011 -0.000000402 0.000005977 21 6 0.000000775 0.000001766 -0.000000187 22 6 -0.000001135 -0.000003346 -0.000002540 23 6 -0.000001660 -0.000000657 0.000001781 24 6 0.000002199 0.000000465 -0.000001993 25 6 0.000001087 -0.000000254 0.000000100 26 6 0.000000805 0.000000608 0.000001799 27 6 0.000001848 -0.000000646 -0.000001165 28 6 0.000001062 0.000000549 0.000000236 29 6 0.000001071 -0.000000948 0.000000071 30 6 0.000000498 0.000000725 0.000000540 31 6 0.000001753 0.000000185 0.000001285 32 1 -0.000001318 0.000000444 -0.000000695 33 1 -0.000000209 -0.000000231 -0.000001054 34 1 -0.000000332 -0.000000147 -0.000000933 35 1 -0.000000867 0.000000091 0.000000486 36 1 -0.000000024 0.000000017 0.000000156 37 1 0.000000916 0.000000159 0.000000182 38 1 0.000001419 -0.000000234 0.000000056 39 1 0.000001665 -0.000000124 0.000000607 40 1 0.000000803 0.000000250 0.000000300 41 1 0.000000557 -0.000000050 0.000000184 42 1 -0.000001241 0.000000545 -0.000000434 43 1 -0.000000106 0.000000050 -0.000000705 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008183 RMS 0.000001704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003465 RMS 0.000000669 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= -1.15D-09 DEPred=-1.26D-09 R= 9.11D-01 Trust test= 9.11D-01 RLast= 4.11D-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 --- 0.00050 0.00309 0.00331 0.00663 0.01113 Eigenvalues --- 0.01218 0.01491 0.01528 0.01718 0.01784 Eigenvalues --- 0.01805 0.01843 0.02012 0.02025 0.02062 Eigenvalues --- 0.02064 0.02127 0.02132 0.02168 0.02171 Eigenvalues --- 0.02179 0.02199 0.02206 0.02216 0.02244 Eigenvalues --- 0.02299 0.02318 0.02378 0.02476 0.02502 Eigenvalues --- 0.02540 0.03200 0.03846 0.04879 0.05415 Eigenvalues --- 0.05517 0.06179 0.06490 0.07238 0.07411 Eigenvalues --- 0.07795 0.08349 0.09535 0.12419 0.12928 Eigenvalues --- 0.15242 0.15757 0.15937 0.15963 0.15987 Eigenvalues --- 0.16001 0.16004 0.16007 0.16011 0.16105 Eigenvalues --- 0.16361 0.16658 0.18941 0.21527 0.22043 Eigenvalues --- 0.22656 0.22977 0.23470 0.23614 0.23812 Eigenvalues --- 0.23892 0.23952 0.24292 0.24897 0.25007 Eigenvalues --- 0.25085 0.25128 0.25468 0.25826 0.25942 Eigenvalues --- 0.27669 0.27836 0.31656 0.32912 0.34266 Eigenvalues --- 0.34494 0.34600 0.34958 0.35178 0.35313 Eigenvalues --- 0.35360 0.35379 0.35450 0.35523 0.35698 Eigenvalues --- 0.35834 0.35871 0.36394 0.36905 0.39610 Eigenvalues --- 0.40375 0.40690 0.41218 0.41697 0.42359 Eigenvalues --- 0.43262 0.44143 0.44760 0.45422 0.46092 Eigenvalues --- 0.46477 0.46534 0.46731 0.47142 0.48881 Eigenvalues --- 0.49339 0.51023 0.51543 0.51903 0.52141 Eigenvalues --- 0.53690 0.54363 0.54947 0.55511 0.56705 Eigenvalues --- 0.60157 0.65611 1.26342 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-4.44153609D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44926 0.55074 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00011033 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 3.35231 -0.00000 0.00001 -0.00002 -0.00001 3.35231 R2 3.19338 0.00000 0.00000 0.00000 0.00000 3.19339 R3 2.54304 0.00000 -0.00000 0.00001 0.00000 2.54305 R4 2.58661 -0.00000 0.00001 -0.00002 -0.00001 2.58660 R5 1.82708 0.00000 -0.00000 0.00001 0.00000 1.82708 R6 2.66306 -0.00000 0.00000 -0.00002 -0.00001 2.66304 R7 2.56909 -0.00000 0.00000 -0.00001 -0.00000 2.56909 R8 2.49445 0.00000 -0.00000 0.00001 0.00000 2.49445 R9 2.55545 -0.00000 0.00000 -0.00000 -0.00000 2.55544 R10 2.49580 0.00000 -0.00000 0.00000 0.00000 2.49580 R11 2.54688 -0.00000 0.00000 -0.00000 -0.00000 2.54688 R12 2.72366 -0.00000 -0.00000 0.00000 0.00000 2.72366 R13 2.53347 0.00000 -0.00000 0.00001 0.00001 2.53348 R14 2.53436 -0.00000 0.00000 -0.00000 -0.00000 2.53436 R15 2.19709 -0.00000 0.00000 -0.00000 -0.00000 2.19709 R16 2.04404 0.00000 -0.00000 0.00000 0.00000 2.04404 R17 2.04140 0.00000 -0.00000 0.00000 0.00000 2.04140 R18 2.92737 0.00000 -0.00001 0.00001 0.00001 2.92737 R19 2.05601 0.00000 -0.00000 0.00000 0.00000 2.05601 R20 2.06534 0.00000 -0.00000 0.00000 0.00000 2.06534 R21 2.96232 0.00000 0.00000 0.00002 0.00002 2.96234 R22 2.79145 0.00000 0.00000 -0.00001 -0.00000 2.79145 R23 2.64309 0.00000 -0.00000 0.00000 0.00000 2.64310 R24 2.63806 -0.00000 0.00000 -0.00001 -0.00001 2.63805 R25 2.62223 0.00000 -0.00000 0.00000 0.00000 2.62223 R26 2.04743 -0.00000 -0.00000 0.00000 -0.00000 2.04743 R27 2.64128 -0.00000 0.00000 -0.00001 -0.00000 2.64128 R28 2.60674 -0.00000 0.00000 -0.00000 -0.00000 2.60673 R29 2.05862 -0.00000 -0.00000 0.00000 -0.00000 2.05862 R30 2.58296 0.00000 -0.00000 0.00001 0.00000 2.58296 R31 2.61547 0.00000 0.00000 0.00000 0.00000 2.61548 R32 2.05043 0.00000 -0.00000 0.00000 0.00000 2.05043 R33 2.64776 -0.00000 -0.00000 0.00000 -0.00000 2.64776 R34 2.04372 -0.00000 -0.00000 0.00000 0.00000 2.04372 R35 2.78108 0.00000 0.00000 -0.00000 -0.00000 2.78108 R36 2.64896 0.00000 0.00000 -0.00000 0.00000 2.64896 R37 2.65003 0.00000 0.00000 -0.00000 -0.00000 2.65003 R38 2.61923 -0.00000 -0.00000 -0.00000 -0.00000 2.61923 R39 2.04976 0.00000 -0.00000 0.00000 0.00000 2.04976 R40 2.64885 0.00000 0.00000 -0.00000 -0.00000 2.64885 R41 2.04932 0.00000 -0.00000 0.00000 0.00000 2.04932 R42 2.64977 -0.00000 0.00000 -0.00000 -0.00000 2.64977 R43 2.70231 0.00000 -0.00000 0.00001 0.00000 2.70231 R44 2.61796 -0.00000 -0.00000 0.00000 0.00000 2.61796 R45 2.04961 0.00000 -0.00000 0.00000 0.00000 2.04961 R46 2.04875 -0.00000 -0.00000 0.00000 0.00000 2.04875 A1 1.55406 0.00000 -0.00000 0.00000 0.00000 1.55406 A2 1.90317 0.00000 0.00000 -0.00000 0.00000 1.90317 A3 1.78729 0.00000 0.00000 0.00000 0.00000 1.78730 A4 1.78511 0.00000 0.00000 0.00000 0.00000 1.78511 A5 1.91529 -0.00000 -0.00000 0.00000 -0.00000 1.91529 A6 2.11135 0.00000 -0.00000 0.00001 0.00000 2.11135 A7 2.25600 -0.00000 0.00000 -0.00001 -0.00000 2.25599 A8 1.95899 -0.00000 0.00000 -0.00000 -0.00000 1.95899 A9 2.01127 -0.00000 -0.00000 -0.00000 -0.00000 2.01127 A10 2.15099 0.00000 0.00000 0.00000 0.00000 2.15099 A11 2.12090 0.00000 -0.00000 0.00000 0.00000 2.12090 A12 1.92579 -0.00000 0.00000 -0.00000 -0.00000 1.92579 A13 2.21563 -0.00000 0.00000 -0.00001 -0.00000 2.21563 A14 2.14176 0.00000 -0.00000 0.00001 0.00001 2.14177 A15 1.96120 0.00000 -0.00000 0.00000 0.00000 1.96121 A16 1.87759 0.00000 0.00001 -0.00001 0.00000 1.87759 A17 1.90844 -0.00000 0.00000 -0.00000 -0.00000 1.90844 A18 1.92026 -0.00000 0.00000 -0.00001 -0.00001 1.92026 A19 1.88301 0.00000 -0.00001 0.00001 0.00000 1.88302 A20 1.91322 0.00000 -0.00000 0.00000 0.00000 1.91322 A21 1.83667 0.00000 -0.00000 0.00002 0.00001 1.83668 A22 1.95111 0.00000 -0.00000 0.00000 -0.00000 1.95111 A23 1.95708 0.00000 0.00001 0.00000 0.00001 1.95709 A24 1.93208 -0.00000 0.00001 -0.00003 -0.00002 1.93206 A25 1.94126 -0.00000 0.00001 -0.00002 -0.00001 1.94125 A26 1.84781 0.00000 -0.00002 0.00003 0.00001 1.84782 A27 2.09259 -0.00000 0.00000 -0.00001 -0.00001 2.09258 A28 2.12471 -0.00000 -0.00000 0.00000 0.00000 2.12471 A29 2.06447 0.00000 0.00000 0.00001 0.00001 2.06448 A30 2.07877 -0.00000 -0.00000 -0.00000 -0.00000 2.07877 A31 2.13463 0.00000 -0.00000 0.00001 0.00000 2.13463 A32 2.06800 -0.00000 0.00000 -0.00001 -0.00000 2.06800 A33 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 A34 2.09014 -0.00000 0.00000 -0.00000 -0.00000 2.09014 A35 2.12551 0.00000 -0.00000 0.00000 0.00000 2.12551 A36 2.06224 -0.00000 0.00000 -0.00001 -0.00001 2.06224 A37 2.07058 0.00000 -0.00000 0.00001 0.00001 2.07059 A38 2.14852 -0.00000 -0.00000 -0.00000 -0.00000 2.14851 A39 2.10449 0.00000 -0.00001 0.00002 0.00001 2.10451 A40 2.05821 0.00000 -0.00000 0.00001 0.00001 2.05822 A41 2.09790 0.00000 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2.10773 A60 2.06940 0.00000 -0.00000 0.00000 0.00000 2.06940 A61 2.09001 0.00000 -0.00000 0.00000 0.00000 2.09001 A62 2.09985 0.00000 -0.00000 0.00000 0.00000 2.09985 A63 2.09332 -0.00000 0.00000 -0.00000 -0.00000 2.09332 A64 2.09530 -0.00000 0.00000 -0.00000 -0.00000 2.09530 A65 2.09279 0.00000 -0.00000 0.00000 0.00000 2.09279 A66 2.09509 -0.00000 0.00000 -0.00000 -0.00000 2.09509 A67 2.08961 0.00000 -0.00000 0.00000 0.00000 2.08961 A68 2.09299 -0.00000 0.00000 -0.00000 -0.00000 2.09299 A69 2.10059 -0.00000 -0.00000 0.00000 -0.00000 2.10059 A70 2.10656 -0.00000 0.00000 -0.00000 -0.00000 2.10656 A71 2.07776 0.00000 -0.00000 0.00000 0.00000 2.07776 A72 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A73 3.14103 0.00000 -0.00000 0.00000 0.00000 3.14103 A74 3.14141 -0.00000 -0.00000 -0.00000 -0.00001 3.14140 D1 -0.00589 0.00000 0.00003 -0.00000 0.00003 -0.00586 D2 3.08321 0.00000 0.00001 0.00001 0.00002 3.08322 D3 0.00005 -0.00000 -0.00004 0.00000 -0.00003 0.00002 D4 3.13370 -0.00000 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0.00002 0.00001 -2.40833 D23 -1.31787 0.00000 -0.00001 0.00002 0.00001 -1.31786 D24 2.84912 0.00000 -0.00001 0.00003 0.00001 2.84913 D25 0.77251 0.00000 -0.00002 0.00003 0.00001 0.77252 D26 0.01031 -0.00000 -0.00002 0.00000 -0.00002 0.01029 D27 -3.08100 -0.00000 0.00000 -0.00001 -0.00001 -3.08101 D28 -0.01048 -0.00000 -0.00000 0.00000 -0.00000 -0.01049 D29 3.14123 0.00000 0.00001 0.00000 0.00001 3.14124 D30 1.13832 -0.00000 -0.00005 0.00005 0.00000 1.13832 D31 -0.97252 -0.00000 -0.00005 0.00006 0.00000 -0.97251 D32 -3.02176 0.00000 -0.00004 0.00006 0.00001 -3.02175 D33 -3.05329 -0.00000 -0.00005 0.00004 -0.00000 -3.05329 D34 1.11906 -0.00000 -0.00005 0.00005 0.00000 1.11906 D35 -0.93019 0.00000 -0.00004 0.00005 0.00001 -0.93018 D36 -0.96678 -0.00000 -0.00005 0.00005 -0.00000 -0.96678 D37 -3.07762 -0.00000 -0.00005 0.00005 0.00000 -3.07762 D38 1.15632 0.00000 -0.00004 0.00005 0.00001 1.15633 D39 -0.04750 -0.00000 0.00001 -0.00003 -0.00002 -0.04752 D40 -3.13097 -0.00000 0.00002 -0.00003 -0.00002 -3.13098 D41 1.99404 0.00000 0.00001 -0.00003 -0.00002 1.99402 D42 -1.08942 0.00000 0.00002 -0.00003 -0.00002 -1.08944 D43 -2.18338 -0.00000 0.00002 -0.00005 -0.00003 -2.18342 D44 1.01634 -0.00000 0.00002 -0.00006 -0.00003 1.01631 D45 0.10671 0.00000 0.00002 -0.00002 0.00000 0.10671 D46 -3.02532 0.00000 0.00001 -0.00002 -0.00000 -3.02532 D47 -1.94462 -0.00000 0.00001 -0.00002 -0.00001 -1.94463 D48 1.20653 -0.00000 0.00001 -0.00002 -0.00001 1.20651 D49 2.23878 0.00000 0.00001 0.00000 0.00001 2.23879 D50 -0.89326 0.00000 0.00000 0.00000 0.00001 -0.89325 D51 -3.10838 0.00000 0.00001 -0.00001 0.00000 -3.10838 D52 -0.03196 -0.00000 0.00001 -0.00002 -0.00001 -0.03197 D53 -0.02293 0.00000 0.00001 -0.00000 0.00000 -0.02292 D54 3.05349 -0.00000 0.00000 -0.00001 -0.00001 3.05348 D55 0.05954 0.00000 -0.00000 0.00001 0.00001 0.05955 D56 -3.12442 -0.00000 -0.00002 0.00000 -0.00002 -3.12443 D57 -3.02482 0.00000 0.00000 0.00001 0.00001 -3.02481 D58 0.07440 -0.00000 -0.00002 0.00000 -0.00001 0.07439 D59 3.14136 0.00000 0.00001 -0.00001 0.00000 3.14136 D60 -0.05977 0.00000 0.00000 0.00001 0.00001 -0.05976 D61 0.06244 0.00000 0.00001 0.00000 0.00001 0.06245 D62 -3.13869 0.00000 0.00000 0.00002 0.00002 -3.13867 D63 -3.11026 -0.00000 -0.00001 -0.00000 -0.00001 -3.11026 D64 0.09461 -0.00000 -0.00000 -0.00000 -0.00001 0.09460 D65 0.09167 -0.00000 -0.00000 -0.00002 -0.00002 0.09165 D66 -2.98665 -0.00000 0.00000 -0.00002 -0.00002 -2.98667 D67 -0.04002 0.00000 -0.00001 0.00001 0.00001 -0.04002 D68 3.03527 0.00000 -0.00001 0.00002 0.00001 3.03528 D69 3.05567 -0.00000 -0.00000 -0.00002 -0.00002 3.05566 D70 -0.04261 0.00000 0.00002 -0.00001 0.00001 -0.04260 D71 0.07943 0.00000 0.00004 -0.00003 0.00000 0.07943 D72 -3.11918 -0.00000 0.00001 -0.00002 -0.00001 -3.11919 D73 -3.07157 0.00000 0.00004 -0.00004 0.00001 -3.07156 D74 0.01301 0.00000 0.00001 -0.00002 -0.00001 0.01300 D75 0.00588 0.00000 0.00003 -0.00000 0.00003 0.00591 D76 3.13673 0.00000 0.00002 -0.00001 0.00001 3.13674 D77 -3.12699 0.00000 0.00001 0.00001 0.00002 -3.12697 D78 0.00386 -0.00000 -0.00000 0.00001 0.00001 0.00386 D79 -3.07766 -0.00000 0.00006 0.00014 0.00019 -3.07747 D80 0.06384 -0.00000 0.00006 0.00014 0.00019 0.06403 D81 0.07524 0.00000 0.00007 0.00014 0.00021 0.07545 D82 -3.06645 0.00000 0.00007 0.00014 0.00021 -3.06624 D83 -3.13896 0.00000 0.00000 0.00000 0.00000 -3.13895 D84 0.00828 0.00000 0.00001 0.00001 0.00002 0.00830 D85 0.00273 -0.00000 0.00000 0.00000 0.00001 0.00274 D86 -3.13322 -0.00000 0.00001 0.00001 0.00002 -3.13320 D87 3.13924 -0.00000 -0.00000 -0.00000 -0.00000 3.13923 D88 -0.00124 -0.00000 -0.00000 -0.00000 -0.00000 -0.00124 D89 -0.00245 -0.00000 -0.00000 -0.00000 -0.00001 -0.00246 D90 3.14026 -0.00000 -0.00000 -0.00000 -0.00001 3.14026 D91 -0.00102 0.00000 -0.00000 -0.00000 -0.00000 -0.00102 D92 -3.14070 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13506 0.00000 -0.00001 -0.00001 -0.00002 3.13504 D94 -0.00462 0.00000 -0.00000 -0.00001 -0.00001 -0.00463 D95 -0.00102 -0.00000 -0.00000 -0.00000 -0.00000 -0.00102 D96 3.14135 -0.00000 0.00000 -0.00000 0.00000 3.14135 D97 3.13867 -0.00000 -0.00000 -0.00001 -0.00001 3.13866 D98 -0.00215 -0.00000 -0.00000 -0.00000 -0.00000 -0.00215 D99 0.00130 -0.00000 0.00000 0.00000 0.00000 0.00130 D100 -3.14099 -0.00000 0.00000 -0.00000 0.00000 -3.14099 D101 -3.14107 -0.00000 -0.00000 -0.00000 -0.00000 -3.14107 D102 -0.00018 -0.00000 -0.00000 -0.00000 -0.00000 -0.00018 D103 0.00045 0.00000 0.00000 0.00000 0.00000 0.00045 D104 3.14091 0.00000 0.00000 0.00000 0.00000 3.14092 D105 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14043 D106 0.00002 0.00000 0.00000 0.00000 0.00000 0.00003 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000665 0.000006 NO RMS Displacement 0.000110 0.000004 NO Predicted change in Energy=-4.087677D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188299 5.347819 7.722859 2 9 0 -0.344125 7.422953 1.453321 3 9 0 2.950085 10.166698 4.809982 4 8 0 2.719519 5.927436 5.037965 5 1 0 1.771454 5.742804 4.994550 6 7 0 5.179234 6.080592 1.628666 7 7 0 4.919250 8.144664 2.520674 8 7 0 4.750552 7.192464 3.465939 9 7 0 1.879742 7.719592 8.749505 10 7 0 -0.096628 9.160483 15.950363 11 6 0 5.173781 7.427135 1.441475 12 6 0 4.904936 5.972059 2.915291 13 6 0 4.413392 7.545162 4.822136 14 6 0 2.912842 7.320015 5.134171 15 6 0 2.012031 8.104082 4.118714 16 6 0 1.196076 7.402894 3.224947 17 6 0 0.435474 8.112392 2.306472 18 6 0 0.408448 9.509798 2.296110 19 6 0 1.248439 10.183520 3.158272 20 6 0 2.047329 9.496754 4.029127 21 6 0 2.560843 7.839685 6.471359 22 6 0 2.201601 7.117181 7.595871 23 6 0 1.753318 5.496156 9.349032 24 6 0 1.635886 6.839035 9.731220 25 6 0 1.266564 7.314694 11.074055 26 6 0 1.078654 6.427637 12.143064 27 6 0 0.727898 6.898048 13.398763 28 6 0 0.560123 8.274467 13.603983 29 6 0 0.748015 9.170788 12.542163 30 6 0 1.098179 8.689871 11.291029 31 6 0 0.197982 8.763501 14.898050 32 1 0 5.368818 7.893662 0.485282 33 1 0 4.809644 5.058621 3.484075 34 1 0 1.179740 6.320374 3.182998 35 1 0 -0.313678 10.013259 1.654392 36 1 0 2.573296 8.916967 6.600299 37 1 0 1.594761 4.613720 9.953837 38 1 0 1.209509 5.359475 12.007232 39 1 0 0.584784 6.206711 14.221936 40 1 0 0.618177 10.235439 12.703503 41 1 0 1.244987 9.375136 10.463835 42 1 0 4.669932 8.593111 4.962575 43 1 0 4.995835 6.929142 5.511902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072939 0.000000 3 F 5.682145 5.444918 0.000000 4 O 2.797644 4.946934 4.251644 0.000000 5 H 2.788090 4.454085 4.581929 0.966851 0.000000 6 N 6.828019 5.686842 5.637919 4.206777 4.801691 7 N 6.507164 5.418785 3.634166 4.011443 4.668792 8 N 5.299928 5.482654 3.727492 2.862981 3.648725 9 N 2.602790 7.633340 4.759601 4.206254 4.244892 10 N 9.351423 14.602893 11.593231 11.724492 11.627558 11 C 7.258956 5.517921 4.878203 4.605131 5.199725 12 C 5.557204 5.638714 5.000629 3.046930 3.767570 13 C 4.265390 5.830765 3.002310 2.352196 3.202820 14 C 3.334041 4.916003 2.865325 1.409221 1.951885 15 C 4.540696 3.622117 2.369004 2.466444 2.529940 16 C 5.043715 2.347612 3.636962 2.790141 2.493683 17 C 6.328706 1.345722 4.100123 4.177553 3.824337 18 C 7.066792 2.373096 3.634693 5.068741 4.830073 19 C 6.715862 3.614395 2.371504 4.879710 4.833779 20 C 5.556725 4.080991 1.368768 3.769565 3.885909 21 C 2.813262 5.813192 2.885597 2.395097 2.683470 22 C 1.773964 6.656210 4.197732 2.868208 2.973350 23 C 1.689867 8.393692 6.621872 4.439014 4.361500 24 C 2.561718 8.531413 6.084328 4.902236 4.863758 25 C 3.993584 9.755233 7.085674 6.361600 6.299694 26 C 4.683538 10.829846 8.441381 7.309246 7.214584 27 C 6.062332 12.004930 9.454594 8.649369 8.547187 28 C 6.767854 12.213981 9.307358 9.140471 9.055329 29 C 6.317848 11.278746 8.101085 8.409468 8.352543 30 C 5.008943 10.023264 6.900329 7.025710 6.984565 31 C 8.192168 13.522267 10.550457 10.565164 10.472810 32 H 8.305393 5.813466 5.451604 5.622433 6.156355 33 H 4.992232 6.022903 5.595394 2.745549 3.461248 34 H 4.751146 2.555314 4.536012 2.442584 1.991339 35 H 8.053106 2.598277 4.542405 6.110875 5.808719 36 H 3.761275 6.102033 2.215633 3.376324 3.646463 37 H 2.422488 9.160231 7.689715 5.211212 5.089261 38 H 4.394771 10.865393 8.828330 7.153558 7.045597 39 H 6.748848 12.860002 10.481461 9.432943 9.314937 40 H 7.152687 11.636267 8.231051 9.040742 8.996765 41 H 4.962063 9.355515 5.958186 6.595525 6.586660 42 H 4.930476 6.230964 2.336094 3.303879 4.065273 43 H 3.907835 6.725407 3.893527 2.531728 3.474432 6 7 8 9 10 6 N 0.000000 7 N 2.263551 0.000000 8 N 2.189886 1.352283 0.000000 9 N 8.017438 6.943892 6.036181 0.000000 10 N 15.570211 14.371760 13.536215 7.604904 0.000000 11 C 1.359502 1.320721 2.081501 8.021441 15.533497 12 C 1.320008 2.208198 1.347753 6.800274 14.321131 13 C 3.595793 2.431465 1.441299 4.676969 12.115568 14 C 4.354453 3.396482 2.485246 3.781217 11.376917 15 C 4.508439 3.317726 2.959166 4.648608 12.064424 16 C 4.490227 3.861120 3.568845 5.575701 12.911097 17 C 5.204891 4.489006 4.561857 6.614596 13.694430 18 C 5.913149 4.718195 5.058894 6.856811 13.668056 19 C 5.884289 4.247155 4.615829 6.142587 12.903232 20 C 5.219311 3.514472 3.596436 5.046618 12.117157 21 C 5.779451 4.611183 3.774423 2.380813 9.932683 22 C 6.748952 5.847988 4.853778 1.340658 8.902498 23 C 8.466553 7.978985 6.817013 2.306313 7.773491 24 C 8.875919 8.029765 7.005698 1.341123 6.860646 25 C 10.297931 9.337629 8.368785 2.437922 5.389212 26 C 11.291048 10.501845 9.453058 3.718485 4.831693 27 C 12.610227 11.724091 10.720514 4.859761 3.508435 28 C 13.021425 11.910440 11.023174 5.061150 2.592652 29 C 12.177415 10.903320 10.114936 4.215571 3.511318 30 C 10.808543 9.582117 8.764365 2.830482 4.833056 31 C 14.425236 13.261704 12.405129 6.459309 1.162649 32 H 2.151857 2.099508 3.123819 8.972253 16.451281 33 H 2.150248 3.234782 2.134738 6.587097 14.010893 34 H 4.297603 4.213151 3.686637 5.782198 13.141573 35 H 6.755635 5.623667 6.073303 7.772556 14.323028 36 H 6.289123 4.768993 4.187908 2.556132 9.726844 37 H 9.181973 8.875343 7.661708 3.343362 7.713117 38 H 11.135231 10.560031 9.426162 4.078253 5.630447 39 H 13.405795 12.627858 11.576563 5.823507 3.489492 40 H 12.677461 11.249915 10.567347 4.853364 3.494077 41 H 10.217267 8.837878 8.125491 2.466307 5.652256 42 H 4.205602 2.495225 2.051397 4.784248 11.990558 43 H 3.979095 3.229676 2.077370 4.562556 11.826814 11 12 13 14 15 11 C 0.000000 12 C 2.088458 0.000000 13 C 3.467129 2.520382 0.000000 14 C 4.331203 3.272438 1.549099 0.000000 15 C 4.197920 3.789809 2.563929 1.567602 0.000000 16 C 4.359300 3.987332 3.594771 2.568908 1.398666 17 C 4.865116 4.992773 4.740691 3.842018 2.402046 18 C 5.270322 5.754771 5.126420 4.372840 2.805246 19 C 5.094445 5.582600 4.443682 3.856693 2.414454 20 C 4.555653 4.672262 3.167938 2.590064 1.395997 21 C 5.683078 4.650637 2.497723 1.477170 2.430234 22 C 6.841529 5.525139 3.573345 2.570403 3.619465 23 C 8.829366 7.179987 5.636241 4.736667 5.850165 24 C 9.032299 7.608892 5.684388 4.795292 5.765592 25 C 10.395460 9.033596 7.003010 6.163805 7.039576 26 C 11.501872 9.999989 8.121904 7.299669 8.250566 27 C 12.768028 11.322910 9.357359 8.558944 9.445783 28 C 13.035736 11.765485 9.617714 8.842171 9.597260 29 C 12.076962 10.963053 8.699223 7.936636 8.584293 30 C 10.733999 9.593273 7.358504 6.563262 7.253990 31 C 14.409159 13.173234 10.989908 10.236575 10.950785 32 H 1.081662 3.132521 4.454502 5.288956 4.951174 33 H 3.148756 1.080261 2.851369 3.381505 4.183807 34 H 4.495574 3.751010 3.826667 2.794637 2.179423 35 H 6.070056 6.719754 6.202524 5.456451 3.889314 36 H 5.966204 5.261969 2.903390 2.194329 2.670967 37 H 9.653237 7.895789 6.547701 5.682478 6.812151 38 H 11.472833 9.833354 8.165029 7.347383 8.390806 39 H 13.634094 12.106156 10.237477 9.447051 10.378446 40 H 12.468896 11.504861 9.151897 8.429708 8.954558 41 H 10.031606 9.052993 6.724312 5.950679 6.516479 42 H 3.743195 3.334144 1.087995 2.176599 2.831200 43 H 4.104636 2.768873 1.092930 2.152747 3.496361 16 17 18 19 20 16 C 0.000000 17 C 1.387624 0.000000 18 C 2.433545 1.397706 0.000000 19 C 2.781918 2.382446 1.379424 0.000000 20 C 2.399081 2.735339 2.385257 1.366844 0.000000 21 C 3.548600 4.683786 4.985457 4.265268 2.995675 22 C 4.494184 5.664574 6.085021 5.477521 4.290434 23 C 6.438213 7.627520 8.225674 7.781503 6.662778 24 C 6.545453 7.628192 7.995026 7.385076 6.304492 25 C 7.849921 8.842938 9.088849 8.419627 7.416333 26 C 8.972053 10.000532 10.339797 9.739711 8.728905 27 C 10.197088 11.162395 11.410179 10.767216 9.812453 28 C 10.434964 11.299362 11.376161 10.641012 9.766454 29 C 9.494037 10.295012 10.257283 9.451638 8.617787 30 C 8.168695 9.027454 9.058509 8.270145 7.367982 31 C 11.794439 12.610638 12.625774 11.871912 11.049490 32 H 5.015814 5.263313 5.522342 5.419027 5.114786 33 H 4.315164 5.463116 6.371402 6.249234 5.255901 34 H 1.083455 2.129216 3.399101 3.863836 3.399711 35 H 3.400001 2.144698 1.089376 2.175053 3.388289 36 H 3.947424 4.863597 4.854283 3.899609 2.687697 37 H 7.294957 8.489220 9.166226 8.793311 7.690971 38 H 9.016889 10.113478 10.591165 10.078543 9.026028 39 H 11.078732 12.067817 12.376058 11.775403 10.810031 40 H 9.909607 10.613151 10.434768 9.566157 8.822297 41 H 7.502908 8.294119 8.211557 7.350153 6.485677 42 H 4.062468 5.021615 5.109854 4.182288 2.926764 43 H 4.460131 5.698400 6.168081 5.493044 4.181500 21 22 23 24 25 21 C 0.000000 22 C 1.384050 0.000000 23 C 3.798056 2.429455 0.000000 24 C 3.533206 2.226458 1.401135 0.000000 25 C 4.809947 3.607086 2.553373 1.471685 0.000000 26 C 6.029843 4.734284 3.021497 2.509332 1.401770 27 C 7.227399 5.991108 4.406485 3.778729 2.422400 28 C 7.420663 6.334917 5.219898 4.268024 2.796562 29 C 6.474013 5.549416 4.970879 3.758562 2.422668 30 C 5.107976 4.164743 3.794783 2.479461 1.402335 31 C 8.800323 7.748979 6.624667 5.698006 4.226564 32 H 6.612167 7.822702 9.868431 10.026684 11.370392 33 H 4.659967 5.286438 6.627993 7.229760 8.674738 34 H 3.876733 4.599189 6.247263 6.584549 7.953929 35 H 6.015851 7.072133 9.158830 8.894473 9.925194 36 H 1.085043 2.090108 4.464286 3.872881 4.928420 37 H 4.844360 3.492217 1.081491 2.236800 2.942425 38 H 6.214776 4.851174 2.716696 2.747931 2.167246 39 H 8.163508 6.880973 5.061181 4.655231 3.406113 40 H 6.953648 6.190208 5.916234 4.626637 3.406796 41 H 4.475372 3.773419 4.067883 2.668583 2.149013 42 H 2.700433 3.899394 6.110546 5.917955 7.111080 43 H 2.771071 3.490850 5.224072 5.394444 6.707732 26 27 28 29 30 26 C 0.000000 27 C 1.386036 0.000000 28 C 2.411211 1.401711 0.000000 29 C 2.791680 2.428891 1.402197 0.000000 30 C 2.417447 2.791108 2.410772 1.385364 0.000000 31 C 3.717767 2.451242 1.430003 2.453288 3.718384 32 H 12.508342 13.758175 13.977442 12.975024 11.646307 33 H 9.527465 10.878657 11.437335 10.745032 9.376005 34 H 8.961278 10.242056 10.620703 9.793121 8.447563 35 H 11.171728 12.195067 12.107008 10.971805 9.829011 36 H 6.257233 7.328072 7.315549 6.221079 4.922447 37 H 2.889529 4.223402 5.272107 5.308793 4.318529 38 H 1.084686 2.129675 3.386517 3.876240 3.408355 39 H 2.148121 1.084455 2.158261 3.410870 3.875549 40 H 3.876272 3.410807 2.158621 1.084606 2.148084 41 H 3.396355 3.875196 3.397211 2.146669 1.084154 42 H 8.315406 9.464784 9.574236 8.553672 7.267469 43 H 7.718039 8.967655 9.325622 8.514313 7.189589 31 32 33 34 35 31 C 0.000000 32 H 15.336950 0.000000 33 H 12.855831 4.164479 0.000000 34 H 12.007296 5.225062 3.854720 0.000000 35 H 13.312332 6.176591 7.358302 4.266654 0.000000 36 H 8.632401 6.801142 5.440491 4.512453 5.830820 37 H 6.604311 10.707710 7.238179 6.994939 10.083548 38 H 4.579019 12.509088 9.257197 8.876447 11.452472 39 H 2.672812 14.643376 11.596086 11.055544 13.162075 40 H 2.675669 13.316810 11.373904 10.309370 11.090562 41 H 4.597019 10.898269 8.947409 7.895974 8.968998 42 H 10.896836 4.585174 3.833810 4.529201 6.147949 43 H 10.699722 5.131893 2.765067 4.511869 7.251420 36 37 38 39 40 36 H 0.000000 37 H 5.542715 0.000000 38 H 6.614423 2.218333 0.000000 39 H 8.330007 4.666299 2.452143 0.000000 40 H 6.542932 6.333886 4.960796 4.305509 0.000000 41 H 4.111111 4.801409 4.302193 4.959648 2.479743 42 H 2.680095 7.085543 8.488705 10.398034 8.890216 43 H 3.317342 6.054690 7.680458 9.789993 9.045144 41 42 43 41 H 0.000000 42 H 6.527302 0.000000 43 H 6.676331 1.782348 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): 0.3150503 0.0583378 0.0552083 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 2801.3847945924 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-83015.chk" B after Tr= -0.000132 0.000075 -0.000039 Rot= 1.000000 -0.000001 0.000001 0.000005 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37192323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2028. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2034 743. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 366. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2828 1254. Error on total polarization charges = 0.00821 SCF Done: E(RAPF) = -1753.54017657 A.U. after 6 cycles NFock= 6 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 0.000000290 0.000000050 -0.000001107 2 9 -0.000001161 -0.000000377 0.000000860 3 9 -0.000001255 0.000000065 -0.000000353 4 8 -0.000000620 0.000000271 0.000000217 5 1 0.000000287 -0.000000255 -0.000000007 6 7 -0.000001150 0.000000425 0.000000115 7 7 -0.000001621 0.000000855 -0.000000056 8 7 -0.000000161 0.000000548 -0.000000442 9 7 -0.000000133 0.000000529 0.000000832 10 7 0.000001601 -0.000000036 0.000000476 11 6 -0.000000602 -0.000000793 -0.000000460 12 6 -0.000001208 -0.000000372 -0.000001096 13 6 0.000000633 0.000001169 -0.000001474 14 6 0.000000168 -0.000002160 0.000000601 15 6 -0.000002401 0.000001955 -0.000002194 16 6 -0.000000479 -0.000001201 0.000001056 17 6 -0.000000927 -0.000000869 0.000000393 18 6 -0.000001649 0.000000913 0.000000349 19 6 -0.000000984 -0.000001292 -0.000000067 20 6 -0.000000052 0.000000102 0.000000650 21 6 0.000000014 0.000000969 0.000001305 22 6 0.000000619 -0.000000919 -0.000000969 23 6 0.000000860 -0.000000080 0.000001656 24 6 0.000001072 -0.000000032 -0.000001781 25 6 0.000000843 -0.000000481 0.000000458 26 6 0.000000957 -0.000000049 0.000001265 27 6 0.000001657 -0.000001135 -0.000000334 28 6 0.000001044 0.000000623 0.000000900 29 6 0.000001197 -0.000000097 -0.000000493 30 6 0.000000530 0.000001219 0.000000864 31 6 0.000001799 -0.000000253 -0.000000141 32 1 -0.000001445 0.000000367 -0.000000382 33 1 -0.000000240 0.000000201 -0.000000781 34 1 -0.000000282 -0.000000107 -0.000000114 35 1 -0.000000980 -0.000000289 0.000000373 36 1 -0.000000111 -0.000000237 -0.000000170 37 1 0.000001023 0.000000210 0.000000158 38 1 0.000001313 0.000000140 0.000000299 39 1 0.000001707 -0.000000021 0.000000292 40 1 0.000000903 -0.000000002 0.000000198 41 1 0.000000505 -0.000000154 0.000000335 42 1 -0.000000938 0.000000117 -0.000000472 43 1 -0.000000622 0.000000484 -0.000000759 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002401 RMS 0.000000872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001685 RMS 0.000000321 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= -3.93D-10 DEPred=-4.09D-10 R= 9.62D-01 Trust test= 9.62D-01 RLast= 4.25D-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 --- 0.00069 0.00309 0.00368 0.00681 0.01100 Eigenvalues --- 0.01174 0.01494 0.01531 0.01705 0.01784 Eigenvalues --- 0.01804 0.01840 0.01990 0.02020 0.02062 Eigenvalues --- 0.02063 0.02127 0.02132 0.02140 0.02169 Eigenvalues --- 0.02172 0.02195 0.02200 0.02206 0.02254 Eigenvalues --- 0.02295 0.02318 0.02374 0.02478 0.02497 Eigenvalues --- 0.02526 0.03364 0.04034 0.04887 0.05463 Eigenvalues --- 0.05516 0.06173 0.06484 0.07027 0.07335 Eigenvalues --- 0.07742 0.08348 0.09560 0.11447 0.12756 Eigenvalues --- 0.15244 0.15739 0.15892 0.15943 0.15984 Eigenvalues --- 0.16000 0.16004 0.16005 0.16017 0.16104 Eigenvalues --- 0.16269 0.16581 0.18994 0.20647 0.22039 Eigenvalues --- 0.22655 0.22953 0.23267 0.23614 0.23840 Eigenvalues --- 0.23900 0.23965 0.24345 0.24888 0.25005 Eigenvalues --- 0.25085 0.25236 0.25477 0.25828 0.25875 Eigenvalues --- 0.27564 0.27981 0.31601 0.32890 0.34258 Eigenvalues --- 0.34499 0.34579 0.34960 0.35183 0.35311 Eigenvalues --- 0.35353 0.35370 0.35449 0.35523 0.35711 Eigenvalues --- 0.35835 0.35878 0.36421 0.36912 0.39622 Eigenvalues --- 0.40492 0.40946 0.41267 0.41755 0.42361 Eigenvalues --- 0.43221 0.44285 0.44820 0.45421 0.46408 Eigenvalues --- 0.46444 0.46546 0.46695 0.47215 0.48945 Eigenvalues --- 0.49391 0.50871 0.51515 0.52050 0.52438 Eigenvalues --- 0.53634 0.54274 0.55067 0.56247 0.56773 Eigenvalues --- 0.60229 0.66634 1.26374 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-8.26202793D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53363 0.46637 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00007216 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35231 -0.00000 0.00000 -0.00001 -0.00000 3.35230 R2 3.19339 0.00000 -0.00000 0.00000 0.00000 3.19339 R3 2.54305 -0.00000 -0.00000 0.00000 0.00000 2.54305 R4 2.58660 -0.00000 0.00000 -0.00001 -0.00001 2.58659 R5 1.82708 -0.00000 -0.00000 0.00000 0.00000 1.82708 R6 2.66304 -0.00000 0.00001 -0.00001 -0.00001 2.66304 R7 2.56909 -0.00000 0.00000 -0.00000 -0.00000 2.56909 R8 2.49445 -0.00000 -0.00000 0.00000 0.00000 2.49445 R9 2.55544 -0.00000 0.00000 -0.00000 -0.00000 2.55544 R10 2.49580 0.00000 -0.00000 0.00000 0.00000 2.49580 R11 2.54688 0.00000 0.00000 -0.00000 -0.00000 2.54688 R12 2.72366 -0.00000 -0.00000 -0.00000 -0.00000 2.72366 R13 2.53348 0.00000 -0.00000 0.00000 0.00000 2.53348 R14 2.53436 -0.00000 0.00000 -0.00000 -0.00000 2.53436 R15 2.19709 0.00000 0.00000 -0.00000 -0.00000 2.19709 R16 2.04404 -0.00000 -0.00000 0.00000 0.00000 2.04404 R17 2.04140 -0.00000 -0.00000 0.00000 0.00000 2.04140 R18 2.92737 0.00000 -0.00000 0.00001 0.00000 2.92738 R19 2.05601 -0.00000 -0.00000 0.00000 0.00000 2.05601 R20 2.06534 -0.00000 -0.00000 0.00000 0.00000 2.06534 R21 2.96234 0.00000 -0.00001 0.00002 0.00001 2.96235 R22 2.79145 0.00000 0.00000 -0.00000 -0.00000 2.79145 R23 2.64310 -0.00000 -0.00000 0.00000 -0.00000 2.64310 R24 2.63805 -0.00000 0.00000 -0.00001 -0.00000 2.63805 R25 2.62223 0.00000 -0.00000 0.00000 0.00000 2.62223 R26 2.04743 -0.00000 0.00000 -0.00000 -0.00000 2.04743 R27 2.64128 0.00000 0.00000 -0.00000 -0.00000 2.64128 R28 2.60673 -0.00000 0.00000 -0.00000 -0.00000 2.60673 R29 2.05862 -0.00000 0.00000 -0.00000 -0.00000 2.05862 R30 2.58296 -0.00000 -0.00000 0.00000 0.00000 2.58296 R31 2.61548 -0.00000 -0.00000 0.00000 0.00000 2.61548 R32 2.05043 -0.00000 -0.00000 -0.00000 -0.00000 2.05043 R33 2.64776 -0.00000 0.00000 -0.00000 -0.00000 2.64776 R34 2.04372 -0.00000 -0.00000 0.00000 -0.00000 2.04372 R35 2.78108 0.00000 0.00000 0.00000 0.00000 2.78108 R36 2.64896 0.00000 -0.00000 0.00000 0.00000 2.64896 R37 2.65003 0.00000 0.00000 0.00000 0.00000 2.65003 R38 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R39 2.04976 -0.00000 -0.00000 0.00000 -0.00000 2.04976 R40 2.64885 0.00000 0.00000 0.00000 0.00000 2.64885 R41 2.04932 -0.00000 -0.00000 0.00000 0.00000 2.04932 R42 2.64977 0.00000 0.00000 -0.00000 -0.00000 2.64977 R43 2.70231 -0.00000 -0.00000 0.00000 0.00000 2.70232 R44 2.61796 -0.00000 -0.00000 0.00000 -0.00000 2.61796 R45 2.04961 0.00000 -0.00000 0.00000 0.00000 2.04961 R46 2.04875 -0.00000 -0.00000 0.00000 -0.00000 2.04875 A1 1.55406 -0.00000 -0.00000 0.00000 0.00000 1.55406 A2 1.90317 0.00000 -0.00000 0.00000 0.00000 1.90317 A3 1.78730 0.00000 -0.00000 0.00000 0.00000 1.78730 A4 1.78511 -0.00000 -0.00000 -0.00000 -0.00000 1.78511 A5 1.91529 0.00000 0.00000 0.00000 0.00000 1.91530 A6 2.11135 -0.00000 -0.00000 0.00000 0.00000 2.11135 A7 2.25599 -0.00000 0.00000 -0.00000 -0.00000 2.25599 A8 1.95899 -0.00000 0.00000 -0.00000 -0.00000 1.95899 A9 2.01127 0.00000 0.00000 -0.00000 0.00000 2.01127 A10 2.15099 0.00000 -0.00000 0.00000 0.00000 2.15100 A11 2.12090 -0.00000 -0.00000 -0.00000 -0.00000 2.12089 A12 1.92579 -0.00000 0.00000 -0.00000 -0.00000 1.92579 A13 2.21563 -0.00000 0.00000 -0.00000 -0.00000 2.21562 A14 2.14177 0.00000 -0.00000 0.00001 0.00000 2.14177 A15 1.96121 -0.00000 -0.00000 0.00000 0.00000 1.96121 A16 1.87759 0.00000 -0.00000 0.00000 0.00000 1.87759 A17 1.90844 0.00000 0.00000 -0.00000 -0.00000 1.90843 A18 1.92026 -0.00000 0.00000 -0.00000 -0.00000 1.92026 A19 1.88302 -0.00000 -0.00000 0.00000 -0.00000 1.88301 A20 1.91322 0.00000 -0.00000 0.00000 0.00000 1.91322 A21 1.83668 0.00000 -0.00000 0.00001 0.00000 1.83668 A22 1.95111 0.00000 0.00000 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A41 2.09790 -0.00000 -0.00000 0.00000 0.00000 2.09790 A42 2.12628 -0.00000 0.00001 -0.00001 -0.00001 2.12628 A43 2.23152 -0.00000 -0.00000 -0.00000 -0.00000 2.23152 A44 2.04218 0.00000 -0.00000 0.00001 0.00000 2.04219 A45 2.00945 0.00000 0.00000 -0.00000 -0.00000 2.00944 A46 1.96576 0.00000 -0.00000 0.00000 0.00000 1.96576 A47 2.19048 -0.00000 -0.00000 0.00000 0.00000 2.19048 A48 2.12573 -0.00000 0.00000 -0.00000 -0.00000 2.12573 A49 1.94786 -0.00000 0.00000 -0.00000 -0.00000 1.94786 A50 2.09933 0.00000 -0.00000 0.00000 -0.00000 2.09933 A51 2.23596 -0.00000 0.00000 0.00000 0.00000 2.23596 A52 1.99805 0.00000 -0.00000 0.00000 0.00000 1.99805 A53 2.09594 0.00000 -0.00000 -0.00000 -0.00000 2.09594 A54 2.18914 -0.00000 0.00000 -0.00000 0.00000 2.18915 A55 2.12346 -0.00000 0.00000 -0.00000 0.00000 2.12346 A56 2.08089 0.00000 -0.00000 0.00000 0.00000 2.08089 A57 2.07884 -0.00000 -0.00000 -0.00000 -0.00000 2.07884 A58 2.10604 0.00000 0.00000 0.00000 0.00000 2.10604 A59 2.10773 -0.00000 0.00000 -0.00000 0.00000 2.10773 A60 2.06940 -0.00000 -0.00000 0.00000 -0.00000 2.06940 A61 2.09001 -0.00000 -0.00000 0.00000 0.00000 2.09001 A62 2.09985 -0.00000 -0.00000 0.00000 0.00000 2.09986 A63 2.09332 0.00000 0.00000 -0.00000 -0.00000 2.09332 A64 2.09530 0.00000 0.00000 -0.00000 -0.00000 2.09530 A65 2.09279 -0.00000 -0.00000 0.00000 0.00000 2.09279 A66 2.09509 -0.00000 0.00000 -0.00000 0.00000 2.09509 A67 2.08961 -0.00000 -0.00000 0.00000 0.00000 2.08961 A68 2.09299 0.00000 0.00000 -0.00000 -0.00000 2.09299 A69 2.10059 -0.00000 0.00000 -0.00000 -0.00000 2.10059 A70 2.10656 -0.00000 0.00000 -0.00000 0.00000 2.10656 A71 2.07776 0.00000 -0.00000 0.00000 -0.00000 2.07776 A72 2.09887 -0.00000 -0.00000 0.00000 -0.00000 2.09887 A73 3.14103 0.00000 -0.00000 0.00000 0.00000 3.14104 A74 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D1 -0.00586 -0.00000 -0.00001 0.00000 -0.00001 -0.00587 D2 3.08322 -0.00000 -0.00001 0.00000 -0.00000 3.08322 D3 0.00002 0.00000 0.00001 -0.00000 0.00001 0.00003 D4 3.13367 0.00000 0.00001 0.00000 0.00001 3.13368 D5 -2.88769 0.00000 0.00000 0.00000 0.00000 -2.88768 D6 -0.78938 -0.00000 0.00001 -0.00001 -0.00001 -0.78938 D7 1.28272 0.00000 0.00000 0.00000 0.00000 1.28273 D8 0.00254 -0.00000 -0.00000 0.00000 -0.00000 0.00254 D9 3.13691 0.00000 0.00000 0.00000 0.00000 3.13691 D10 -0.00479 -0.00000 0.00000 -0.00001 -0.00001 -0.00479 D11 3.13760 0.00000 0.00000 0.00000 0.00000 3.13760 D12 -0.00370 -0.00000 -0.00000 -0.00001 -0.00001 -0.00371 D13 -3.11300 -0.00000 -0.00000 0.00000 0.00000 -3.11300 D14 0.00070 0.00000 0.00000 0.00000 0.00001 0.00070 D15 -3.13381 0.00000 -0.00000 0.00000 0.00000 -3.13380 D16 0.00564 0.00000 0.00000 0.00001 0.00001 0.00565 D17 -3.13670 0.00000 0.00000 0.00000 0.00000 -3.13670 D18 3.11148 0.00000 0.00000 -0.00000 -0.00000 3.11148 D19 -0.03087 -0.00000 0.00000 -0.00001 -0.00001 -0.03088 D20 1.78447 0.00000 -0.00000 0.00001 0.00001 1.78448 D21 -0.33172 0.00000 -0.00000 0.00001 0.00001 -0.33171 D22 -2.40833 -0.00000 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0.07439 -0.00000 0.00001 -0.00001 -0.00001 0.07438 D59 3.14136 0.00000 -0.00000 0.00000 0.00000 3.14136 D60 -0.05976 0.00000 -0.00001 0.00001 0.00001 -0.05975 D61 0.06245 0.00000 -0.00001 0.00002 0.00001 0.06246 D62 -3.13867 0.00000 -0.00001 0.00003 0.00002 -3.13865 D63 -3.11026 -0.00000 0.00000 -0.00001 -0.00000 -3.11026 D64 0.09460 -0.00000 0.00000 -0.00001 -0.00001 0.09460 D65 0.09165 -0.00000 0.00001 -0.00002 -0.00001 0.09165 D66 -2.98667 -0.00000 0.00001 -0.00002 -0.00001 -2.98668 D67 -0.04002 -0.00000 -0.00000 0.00001 0.00000 -0.04002 D68 3.03528 0.00000 -0.00000 0.00001 0.00001 3.03529 D69 3.05566 0.00000 0.00001 -0.00001 -0.00000 3.05565 D70 -0.04260 0.00000 -0.00000 0.00001 0.00000 -0.04259 D71 0.07943 -0.00000 -0.00000 -0.00000 -0.00000 0.07943 D72 -3.11919 -0.00000 0.00000 -0.00000 0.00000 -3.11918 D73 -3.07156 -0.00000 -0.00000 -0.00000 -0.00001 -3.07157 D74 0.01300 -0.00000 0.00000 -0.00000 0.00000 0.01301 D75 0.00591 -0.00000 -0.00001 -0.00000 -0.00001 0.00590 D76 3.13674 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-0.00463 0.00000 0.00001 0.00000 0.00001 -0.00463 D95 -0.00102 0.00000 0.00000 -0.00000 0.00000 -0.00102 D96 3.14135 0.00000 -0.00000 -0.00000 -0.00000 3.14135 D97 3.13866 -0.00000 0.00000 -0.00000 0.00000 3.13866 D98 -0.00215 0.00000 0.00000 -0.00000 0.00000 -0.00215 D99 0.00130 0.00000 -0.00000 0.00000 -0.00000 0.00130 D100 -3.14099 0.00000 -0.00000 -0.00000 -0.00000 -3.14099 D101 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D102 -0.00018 0.00000 0.00000 -0.00000 0.00000 -0.00018 D103 0.00045 -0.00000 -0.00000 -0.00000 -0.00000 0.00045 D104 3.14092 0.00000 -0.00000 0.00000 -0.00000 3.14091 D105 -3.14043 -0.00000 -0.00000 -0.00000 -0.00000 -3.14044 D106 0.00003 0.00000 -0.00000 0.00000 -0.00000 0.00003 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000386 0.000006 NO RMS Displacement 0.000072 0.000004 NO Predicted change in Energy=-1.207287D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188313 5.347834 7.722848 2 9 0 -0.344104 7.422904 1.453295 3 9 0 2.950001 10.166738 4.809990 4 8 0 2.719544 5.927466 5.037965 5 1 0 1.771482 5.742814 4.994553 6 7 0 5.179259 6.080546 1.628718 7 7 0 4.919233 8.144649 2.520642 8 7 0 4.750554 7.192484 3.465945 9 7 0 1.879742 7.719600 8.749506 10 7 0 -0.096616 9.160460 15.950373 11 6 0 5.173783 7.427080 1.441474 12 6 0 4.904956 5.972059 2.915346 13 6 0 4.413383 7.545229 4.822126 14 6 0 2.912839 7.320046 5.134171 15 6 0 2.012011 8.104097 4.118709 16 6 0 1.196085 7.402886 3.224933 17 6 0 0.435469 8.112364 2.306453 18 6 0 0.408408 9.509769 2.296089 19 6 0 1.248372 10.183509 3.158262 20 6 0 2.047273 9.496769 4.029130 21 6 0 2.560839 7.839709 6.471361 22 6 0 2.201607 7.117195 7.595870 23 6 0 1.753346 5.496160 9.349027 24 6 0 1.635894 6.839036 9.731218 25 6 0 1.266570 7.314690 11.074056 26 6 0 1.078551 6.427619 12.143034 27 6 0 0.727797 6.898024 13.398735 28 6 0 0.560133 8.274452 13.603989 29 6 0 0.748133 9.170786 12.542200 30 6 0 1.098294 8.689875 11.291063 31 6 0 0.197994 8.763481 14.898059 32 1 0 5.368815 7.893572 0.485263 33 1 0 4.809680 5.058641 3.484165 34 1 0 1.179787 6.320366 3.182975 35 1 0 -0.313718 10.013216 1.654360 36 1 0 2.573280 8.916991 6.600307 37 1 0 1.594809 4.613719 9.953830 38 1 0 1.209310 5.359448 12.007175 39 1 0 0.584596 6.206675 14.221884 40 1 0 0.618381 10.235444 12.703566 41 1 0 1.245184 9.375151 10.463893 42 1 0 4.669887 8.593192 4.962524 43 1 0 4.995844 6.929255 5.511917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072930 0.000000 3 F 5.682142 5.444920 0.000000 4 O 2.797637 4.946931 4.251648 0.000000 5 H 2.788073 4.454090 4.581929 0.966852 0.000000 6 N 6.827960 5.686847 5.638000 4.206732 4.801650 7 N 6.507154 5.418751 3.634259 4.011415 4.668767 8 N 5.299909 5.482644 3.727551 2.862957 3.648706 9 N 2.602790 7.633362 4.759593 4.206251 4.244888 10 N 9.351427 14.602932 11.593213 11.724489 11.627557 11 C 7.258922 5.517901 4.878303 4.605093 5.199690 12 C 5.557146 5.638720 5.000686 3.046888 3.767534 13 C 4.265403 5.830751 3.002323 2.352197 3.202822 14 C 3.334037 4.916004 2.865333 1.409218 1.951883 15 C 4.540692 3.622116 2.369005 2.466447 2.529944 16 C 5.043708 2.347612 3.636963 2.790139 2.493687 17 C 6.328698 1.345722 4.100124 4.177551 3.824341 18 C 7.066787 2.373095 3.634694 5.068741 4.830076 19 C 6.715853 3.614392 2.371503 4.879706 4.833775 20 C 5.556717 4.080995 1.368765 3.769566 3.885909 21 C 2.813261 5.813209 2.885595 2.395096 2.683471 22 C 1.773961 6.656224 4.197729 2.868203 2.973345 23 C 1.689869 8.393701 6.621868 4.439011 4.361492 24 C 2.561718 8.531430 6.084320 4.902231 4.863751 25 C 3.993585 9.755256 7.085664 6.361596 6.299689 26 C 4.683541 10.829823 8.441378 7.309242 7.214561 27 C 6.062334 12.004916 9.454587 8.649365 8.547167 28 C 6.767857 12.214014 9.307343 9.140469 9.055327 29 C 6.317850 11.278825 8.101062 8.409466 8.352557 30 C 5.008945 10.023343 6.900307 7.025709 6.984582 31 C 8.192171 13.522304 10.550441 10.565162 10.472809 32 H 8.305361 5.813437 5.451717 5.622394 6.156319 33 H 4.992157 6.022927 5.595433 2.745509 3.461215 34 H 4.751146 2.555313 4.536013 2.442582 1.991352 35 H 8.053105 2.598282 4.542403 6.110877 5.808725 36 H 3.761273 6.102061 2.215631 3.376324 3.646468 37 H 2.422489 9.160240 7.689711 5.211208 5.089253 38 H 4.394774 10.865327 8.828335 7.153554 7.045557 39 H 6.748851 12.859959 10.481459 9.432938 9.314908 40 H 7.152690 11.636381 8.231021 9.040741 8.996791 41 H 4.962066 9.355639 5.958156 6.595526 6.586694 42 H 4.930511 6.230920 2.336091 3.303880 4.065271 43 H 3.907856 6.725410 3.893517 2.531749 3.474452 6 7 8 9 10 6 N 0.000000 7 N 2.263551 0.000000 8 N 2.189885 1.352282 0.000000 9 N 8.017414 6.943913 6.036177 0.000000 10 N 15.570180 14.371788 13.536208 7.604903 0.000000 11 C 1.359501 1.320721 2.081500 8.021447 15.533508 12 C 1.320009 2.208199 1.347753 6.800238 14.321087 13 C 3.595791 2.431465 1.441299 4.676971 12.115566 14 C 4.354448 3.396487 2.485247 3.781214 11.376914 15 C 4.508467 3.317741 2.959182 4.648615 12.064431 16 C 4.490229 3.861097 3.568838 5.575716 12.911118 17 C 5.204916 4.488993 4.561859 6.614614 13.694457 18 C 5.913203 4.718212 5.058914 6.856831 13.668085 19 C 5.884358 4.247203 4.615861 6.142596 12.903244 20 C 5.219377 3.514530 3.596476 5.046618 12.117153 21 C 5.779443 4.611203 3.774424 2.380813 9.932680 22 C 6.748922 5.847999 4.853770 1.340659 8.902499 23 C 8.466496 7.978984 6.816996 2.306314 7.773494 24 C 8.875879 8.029779 7.005689 1.341123 6.860648 25 C 10.297895 9.337648 8.368777 2.437921 5.389213 26 C 11.291019 10.501879 9.453069 3.718488 4.831694 27 C 12.610198 11.724126 10.720523 4.859763 3.508437 28 C 13.021393 11.910466 11.023168 5.061150 2.592652 29 C 12.177378 10.903333 10.114913 4.215567 3.511317 30 C 10.808505 9.582126 8.764340 2.830478 4.833056 31 C 14.425205 13.261731 12.405123 6.459308 1.162649 32 H 2.151857 2.099507 3.123818 8.972270 16.451309 33 H 2.150247 3.234784 2.134740 6.587037 14.010817 34 H 4.297557 4.213093 3.686603 5.782219 13.141605 35 H 6.755689 5.623679 6.073320 7.772583 14.323069 36 H 6.289136 4.769033 4.187920 2.556130 9.726837 37 H 9.181903 8.875334 7.661685 3.343364 7.713125 38 H 11.135207 10.560075 9.426190 4.078259 5.630448 39 H 13.405770 12.627902 11.576582 5.823509 3.489494 40 H 12.677422 11.249920 10.567313 4.853359 3.494076 41 H 10.217224 8.837874 8.125450 2.466300 5.652254 42 H 4.205605 2.495226 2.051399 4.784277 11.990587 43 H 3.979092 3.229672 2.077368 4.562535 11.826783 11 12 13 14 15 11 C 0.000000 12 C 2.088457 0.000000 13 C 3.467128 2.520380 0.000000 14 C 4.331205 3.272428 1.549100 0.000000 15 C 4.197945 3.789828 2.563926 1.567607 0.000000 16 C 4.359288 3.987334 3.594759 2.568909 1.398666 17 C 4.865123 4.992792 4.740680 3.842020 2.402045 18 C 5.270366 5.754808 5.126413 4.372845 2.805245 19 C 5.094518 5.582645 4.443676 3.856694 2.414447 20 C 4.555727 4.672307 3.167938 2.590067 1.395996 21 C 5.683089 4.650617 2.497721 1.477170 2.430244 22 C 6.841524 5.525100 3.573348 2.570400 3.619471 23 C 8.829340 7.179929 5.636250 4.736665 5.850169 24 C 9.032293 7.608845 5.684393 4.795289 5.765596 25 C 10.395460 9.033551 7.003014 6.163802 7.039581 26 C 11.501880 9.999957 8.121936 7.299671 8.250559 27 C 12.768038 11.322876 9.357384 8.558944 9.445777 28 C 13.035743 11.765441 9.617714 8.842168 9.597266 29 C 12.076962 10.962999 8.699197 7.936629 8.584313 30 C 10.733996 9.593218 7.358476 6.563255 7.254011 31 C 14.409169 13.173190 10.989908 10.236572 10.950792 32 H 1.081662 3.132521 4.454501 5.288960 4.951200 33 H 3.148756 1.080261 2.851370 3.381491 4.183826 34 H 4.495514 3.750976 3.826649 2.794636 2.179424 35 H 6.070097 6.719791 6.202514 5.456456 3.889314 36 H 5.966239 5.261964 2.903383 2.194331 2.670983 37 H 9.653200 7.895721 6.547709 5.682475 6.812154 38 H 11.472846 9.833333 8.165087 7.347390 8.390788 39 H 13.634109 12.106129 10.237518 9.447054 10.378433 40 H 12.468894 11.504800 9.151852 8.429699 8.954587 41 H 10.031596 9.052929 6.724257 5.950669 6.516515 42 H 3.743197 3.334147 1.087995 2.176599 2.831174 43 H 4.104631 2.768874 1.092930 2.152748 3.496362 16 17 18 19 20 16 C 0.000000 17 C 1.387624 0.000000 18 C 2.433546 1.397705 0.000000 19 C 2.781913 2.382442 1.379423 0.000000 20 C 2.399083 2.735343 2.385263 1.366844 0.000000 21 C 3.548614 4.683801 4.985475 4.265277 2.995679 22 C 4.494194 5.664585 6.085035 5.477526 4.290434 23 C 6.438220 7.627527 8.225683 7.781504 6.662775 24 C 6.545464 7.628205 7.995041 7.385080 6.304489 25 C 7.849934 8.842956 9.088868 8.419634 7.416330 26 C 8.972039 10.000512 10.339781 9.739696 8.728892 27 C 10.197079 11.162383 11.410170 10.767205 9.812441 28 C 10.434983 11.299387 11.376188 10.641024 9.766452 29 C 9.494082 10.295073 10.257345 9.451674 8.617795 30 C 8.168742 9.027517 9.058572 8.270182 7.367992 31 C 11.794460 12.610666 12.625802 11.871925 11.049487 32 H 5.015799 5.263317 5.522393 5.419113 5.114868 33 H 4.315177 5.463144 6.371441 6.249271 5.255936 34 H 1.083455 2.129216 3.399101 3.863831 3.399713 35 H 3.400004 2.144701 1.089376 2.175051 3.388292 36 H 3.947446 4.863624 4.854313 3.899631 2.687709 37 H 7.294963 8.489226 9.166235 8.793311 7.690968 38 H 9.016850 10.113426 10.591119 10.078509 9.026008 39 H 11.078708 12.067783 12.376028 11.775378 10.810013 40 H 9.909673 10.613241 10.434859 9.566212 8.822314 41 H 7.502985 8.294220 8.211659 7.350218 6.485701 42 H 4.062431 5.021574 5.109814 4.182252 2.926736 43 H 4.460133 5.698400 6.168077 5.493033 4.181491 21 22 23 24 25 21 C 0.000000 22 C 1.384050 0.000000 23 C 3.798057 2.429456 0.000000 24 C 3.533205 2.226458 1.401135 0.000000 25 C 4.809946 3.607087 2.553374 1.471686 0.000000 26 C 6.029847 4.734287 3.021496 2.509334 1.401770 27 C 7.227402 5.991110 4.406485 3.778731 2.422400 28 C 7.420662 6.334918 5.219901 4.268026 2.796563 29 C 6.474007 5.549415 4.970883 3.758564 2.422668 30 C 5.107969 4.164742 3.794787 2.479463 1.402335 31 C 8.800321 7.748980 6.624670 5.698008 4.226565 32 H 6.612185 7.822704 9.868411 10.026686 11.370403 33 H 4.659932 5.286380 6.627912 7.229688 8.674666 34 H 3.876750 4.599205 6.247278 6.584567 7.953952 35 H 6.015871 7.072152 9.158845 8.894495 9.925222 36 H 1.085042 2.090108 4.464285 3.872879 4.928416 37 H 4.844360 3.492217 1.081491 2.236802 2.942429 38 H 6.214786 4.851180 2.716692 2.747933 2.167247 39 H 8.163513 6.880977 5.061180 4.655233 3.406113 40 H 6.953638 6.190205 5.916239 4.626638 3.406796 41 H 4.475360 3.773415 4.067889 2.668585 2.149013 42 H 2.700445 3.899421 6.110583 5.917991 7.111115 43 H 2.771048 3.490837 5.224076 5.394433 6.707715 26 27 28 29 30 26 C 0.000000 27 C 1.386035 0.000000 28 C 2.411211 1.401711 0.000000 29 C 2.791679 2.428891 1.402197 0.000000 30 C 2.417446 2.791107 2.410772 1.385364 0.000000 31 C 3.717767 2.451243 1.430004 2.453288 3.718384 32 H 12.508358 13.758195 13.977463 12.975042 11.646320 33 H 9.527405 10.878594 11.437261 10.744948 9.375921 34 H 8.961273 10.242057 10.620732 9.793177 8.447621 35 H 11.171715 12.195062 12.107046 10.971886 9.829092 36 H 6.257237 7.328074 7.315544 6.221067 4.922434 37 H 2.889528 4.223403 5.272114 5.308802 4.318538 38 H 1.084686 2.129674 3.386516 3.876239 3.408355 39 H 2.148121 1.084456 2.158261 3.410870 3.875549 40 H 3.876272 3.410807 2.158621 1.084607 2.148084 41 H 3.396354 3.875196 3.397210 2.146668 1.084154 42 H 8.315475 9.464847 9.574267 8.553669 7.267463 43 H 7.718066 8.967670 9.325596 8.514247 7.189521 31 32 33 34 35 31 C 0.000000 32 H 15.336976 0.000000 33 H 12.855756 4.164479 0.000000 34 H 12.007328 5.224996 3.854709 0.000000 35 H 13.312373 6.176637 7.358342 4.266657 0.000000 36 H 8.632395 6.801189 5.440468 4.512476 5.830854 37 H 6.604318 10.707676 7.238088 6.994952 10.083564 38 H 4.579018 12.509106 9.257151 8.876414 11.452421 39 H 2.672813 14.643399 11.596031 11.055527 13.162043 40 H 2.675668 13.316829 11.373814 10.309445 11.090679 41 H 4.597018 10.898278 8.947318 7.896059 8.969124 42 H 10.896866 4.585176 3.833816 4.529164 6.147905 43 H 10.699693 5.131887 2.765074 4.511874 7.251414 36 37 38 39 40 36 H 0.000000 37 H 5.542714 0.000000 38 H 6.614435 2.218321 0.000000 39 H 8.330013 4.666297 2.452141 0.000000 40 H 6.542914 6.333897 4.960795 4.305509 0.000000 41 H 4.111088 4.801420 4.302194 4.959648 2.479742 42 H 2.680100 7.085580 8.488804 10.398116 8.890187 43 H 3.317304 6.054696 7.680528 9.790034 9.045048 41 42 43 41 H 0.000000 42 H 6.527259 0.000000 43 H 6.676221 1.782349 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): 0.3150495 0.0583378 0.0552083 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 2801.3841223587 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-83015.chk" B after Tr= 0.000066 -0.000038 0.000018 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 4.22D-15 for 35. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 2445 2051. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 35. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2491 1740. Error on total polarization charges = 0.00821 SCF Done: E(RAPF) = -1753.54017657 A.U. after 5 cycles NFock= 5 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 0.000001259 -0.000000676 0.000000150 2 9 -0.000000839 -0.000000205 0.000001033 3 9 -0.000000186 0.000000828 0.000000743 4 8 -0.000001768 -0.000000819 0.000000334 5 1 0.000000883 -0.000000155 -0.000000171 6 7 -0.000001540 0.000000025 0.000000013 7 7 -0.000000554 0.000000535 -0.000000512 8 7 -0.000001792 0.000000565 0.000000110 9 7 0.000000384 0.000000118 0.000000057 10 7 0.000001595 0.000000034 0.000000817 11 6 -0.000000965 0.000000182 -0.000000708 12 6 0.000000242 -0.000000394 -0.000001542 13 6 0.000000234 0.000000041 -0.000000756 14 6 0.000000586 0.000000664 -0.000000451 15 6 -0.000001326 -0.000000099 -0.000000542 16 6 -0.000000709 -0.000000352 0.000000524 17 6 -0.000001344 -0.000001397 -0.000000342 18 6 -0.000001573 0.000000467 0.000000608 19 6 -0.000000270 -0.000000035 0.000000755 20 6 -0.000001867 -0.000000593 -0.000001872 21 6 -0.000000523 0.000000264 0.000000961 22 6 -0.000000195 0.000000513 -0.000000514 23 6 -0.000000036 0.000000040 0.000000517 24 6 0.000001426 -0.000000079 -0.000000776 25 6 0.000000875 -0.000000396 0.000000637 26 6 0.000001172 -0.000000316 0.000000531 27 6 0.000001538 -0.000000750 0.000000360 28 6 0.000001145 0.000000350 0.000000942 29 6 0.000001047 0.000000264 -0.000000352 30 6 0.000000591 0.000000787 0.000000626 31 6 0.000001754 -0.000000355 -0.000000623 32 1 -0.000001475 0.000000288 -0.000000409 33 1 -0.000000321 0.000000545 -0.000000606 34 1 -0.000000399 -0.000000078 0.000000417 35 1 -0.000001211 -0.000000522 0.000000369 36 1 -0.000000101 -0.000000124 -0.000000328 37 1 0.000000981 0.000000169 0.000000100 38 1 0.000001303 0.000000255 0.000000386 39 1 0.000001740 0.000000038 0.000000190 40 1 0.000000904 -0.000000139 0.000000172 41 1 0.000000472 -0.000000128 0.000000274 42 1 -0.000000755 0.000000026 -0.000000426 43 1 -0.000000381 0.000000613 -0.000000697 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001872 RMS 0.000000775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001315 RMS 0.000000263 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 24 DE= -4.87D-11 DEPred=-1.21D-10 R= 4.03D-01 Trust test= 4.03D-01 RLast= 2.60D-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 --- 0.00066 0.00326 0.00366 0.00670 0.01103 Eigenvalues --- 0.01197 0.01522 0.01550 0.01718 0.01785 Eigenvalues --- 0.01804 0.01848 0.01976 0.02018 0.02062 Eigenvalues --- 0.02063 0.02121 0.02128 0.02132 0.02169 Eigenvalues --- 0.02171 0.02184 0.02199 0.02206 0.02244 Eigenvalues --- 0.02285 0.02315 0.02408 0.02471 0.02492 Eigenvalues --- 0.02511 0.03303 0.04189 0.04871 0.05473 Eigenvalues --- 0.05543 0.06147 0.06484 0.07174 0.07341 Eigenvalues --- 0.07749 0.08353 0.09486 0.11921 0.12756 Eigenvalues --- 0.15293 0.15702 0.15830 0.15948 0.15984 Eigenvalues --- 0.16001 0.16004 0.16005 0.16019 0.16099 Eigenvalues --- 0.16218 0.16551 0.18962 0.20711 0.22039 Eigenvalues --- 0.22643 0.22951 0.23243 0.23618 0.23849 Eigenvalues --- 0.23912 0.23967 0.24372 0.24880 0.25009 Eigenvalues --- 0.25075 0.25233 0.25458 0.25838 0.25924 Eigenvalues --- 0.27393 0.27931 0.31431 0.32867 0.34250 Eigenvalues --- 0.34422 0.34609 0.34960 0.35182 0.35314 Eigenvalues --- 0.35356 0.35377 0.35448 0.35525 0.35697 Eigenvalues --- 0.35826 0.35886 0.36415 0.36867 0.39594 Eigenvalues --- 0.40482 0.41088 0.41252 0.41741 0.42358 Eigenvalues --- 0.43251 0.44406 0.44850 0.45424 0.46266 Eigenvalues --- 0.46412 0.46583 0.46680 0.47423 0.48814 Eigenvalues --- 0.49441 0.50496 0.51533 0.52081 0.52798 Eigenvalues --- 0.53545 0.54231 0.54886 0.55814 0.56709 Eigenvalues --- 0.59959 0.66046 1.26439 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-5.21580550D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48751 0.51249 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004047 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35230 0.00000 0.00000 0.00000 0.00000 3.35230 R2 3.19339 0.00000 -0.00000 0.00000 0.00000 3.19339 R3 2.54305 -0.00000 -0.00000 -0.00000 -0.00000 2.54305 R4 2.58659 0.00000 0.00000 -0.00000 0.00000 2.58659 R5 1.82708 -0.00000 -0.00000 -0.00000 -0.00000 1.82708 R6 2.66304 0.00000 0.00000 -0.00000 0.00000 2.66304 R7 2.56909 0.00000 0.00000 -0.00000 0.00000 2.56909 R8 2.49445 -0.00000 -0.00000 -0.00000 -0.00000 2.49445 R9 2.55544 -0.00000 0.00000 -0.00000 0.00000 2.55544 R10 2.49580 -0.00000 -0.00000 0.00000 -0.00000 2.49580 R11 2.54688 0.00000 0.00000 0.00000 0.00000 2.54688 R12 2.72366 -0.00000 0.00000 -0.00000 -0.00000 2.72366 R13 2.53348 -0.00000 -0.00000 0.00000 -0.00000 2.53348 R14 2.53436 -0.00000 0.00000 -0.00000 -0.00000 2.53435 R15 2.19709 0.00000 0.00000 0.00000 0.00000 2.19709 R16 2.04404 -0.00000 -0.00000 -0.00000 -0.00000 2.04404 R17 2.04140 -0.00000 -0.00000 -0.00000 -0.00000 2.04140 R18 2.92738 -0.00000 -0.00000 0.00000 -0.00000 2.92737 R19 2.05601 -0.00000 -0.00000 -0.00000 -0.00000 2.05601 R20 2.06534 -0.00000 -0.00000 -0.00000 -0.00000 2.06534 R21 2.96235 0.00000 -0.00001 0.00001 0.00000 2.96235 R22 2.79145 0.00000 0.00000 0.00000 0.00000 2.79145 R23 2.64310 -0.00000 0.00000 -0.00000 -0.00000 2.64309 R24 2.63805 0.00000 0.00000 -0.00000 0.00000 2.63805 R25 2.62223 0.00000 -0.00000 0.00000 0.00000 2.62223 R26 2.04743 -0.00000 0.00000 -0.00000 -0.00000 2.04743 R27 2.64128 0.00000 0.00000 0.00000 0.00000 2.64128 R28 2.60673 0.00000 0.00000 -0.00000 0.00000 2.60673 R29 2.05862 -0.00000 0.00000 -0.00000 -0.00000 2.05862 R30 2.58296 -0.00000 -0.00000 -0.00000 -0.00000 2.58296 R31 2.61548 -0.00000 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0.00000 1.78730 A4 1.78511 -0.00000 0.00000 -0.00000 -0.00000 1.78511 A5 1.91530 -0.00000 -0.00000 0.00000 -0.00000 1.91530 A6 2.11135 -0.00000 -0.00000 -0.00000 -0.00000 2.11135 A7 2.25599 0.00000 0.00000 0.00000 0.00000 2.25599 A8 1.95899 -0.00000 0.00000 -0.00000 -0.00000 1.95899 A9 2.01127 0.00000 -0.00000 0.00000 0.00000 2.01127 A10 2.15100 0.00000 -0.00000 0.00000 0.00000 2.15100 A11 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A12 1.92579 0.00000 0.00000 -0.00000 -0.00000 1.92579 A13 2.21562 0.00000 0.00000 -0.00000 0.00000 2.21563 A14 2.14177 -0.00000 -0.00000 0.00000 -0.00000 2.14177 A15 1.96121 -0.00000 -0.00000 -0.00000 -0.00000 1.96121 A16 1.87759 0.00000 -0.00000 0.00000 0.00000 1.87759 A17 1.90843 0.00000 0.00000 0.00000 0.00000 1.90843 A18 1.92026 -0.00000 0.00000 -0.00000 -0.00000 1.92025 A19 1.88301 0.00000 0.00000 -0.00000 -0.00000 1.88301 A20 1.91322 -0.00000 -0.00000 0.00000 -0.00000 1.91322 A21 1.83668 0.00000 -0.00000 0.00000 -0.00000 1.83668 A22 1.95111 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0.00000 0.00000 3.13673 D77 -3.12698 0.00000 0.00001 0.00000 0.00001 -3.12697 D78 0.00386 -0.00000 0.00000 -0.00000 0.00000 0.00386 D79 -3.07757 0.00000 0.00005 0.00000 0.00005 -3.07752 D80 0.06393 0.00000 0.00005 0.00000 0.00005 0.06398 D81 0.07534 0.00000 0.00006 0.00000 0.00006 0.07540 D82 -3.06635 0.00000 0.00006 0.00000 0.00006 -3.06629 D83 -3.13895 -0.00000 0.00000 0.00000 0.00000 -3.13895 D84 0.00829 0.00000 0.00000 0.00000 0.00001 0.00829 D85 0.00274 -0.00000 0.00000 0.00000 0.00000 0.00274 D86 -3.13321 0.00000 0.00001 0.00000 0.00001 -3.13320 D87 3.13923 -0.00000 -0.00000 -0.00000 -0.00000 3.13923 D88 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00124 D89 -0.00245 -0.00000 -0.00000 -0.00000 -0.00000 -0.00245 D90 3.14026 0.00000 -0.00000 -0.00000 -0.00000 3.14026 D91 -0.00102 0.00000 -0.00000 0.00000 -0.00000 -0.00102 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13505 0.00000 -0.00000 -0.00000 -0.00000 3.13504 D94 -0.00463 -0.00000 -0.00000 -0.00000 -0.00000 -0.00463 D95 -0.00102 -0.00000 -0.00000 -0.00000 -0.00000 -0.00102 D96 3.14135 -0.00000 0.00000 -0.00000 -0.00000 3.14135 D97 3.13866 0.00000 -0.00000 -0.00000 -0.00000 3.13866 D98 -0.00215 -0.00000 -0.00000 -0.00000 -0.00000 -0.00215 D99 0.00130 -0.00000 0.00000 0.00000 0.00000 0.00130 D100 -3.14099 -0.00000 0.00000 0.00000 0.00000 -3.14099 D101 -3.14107 -0.00000 -0.00000 0.00000 -0.00000 -3.14107 D102 -0.00018 0.00000 -0.00000 0.00000 -0.00000 -0.00018 D103 0.00045 0.00000 0.00000 0.00000 0.00000 0.00045 D104 3.14091 -0.00000 0.00000 0.00000 0.00000 3.14092 D105 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14043 D106 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000228 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-7.234639D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188307 5.347829 7.722855 2 9 0 -0.344101 7.422928 1.453290 3 9 0 2.950030 10.166724 4.809992 4 8 0 2.719522 5.927454 5.037968 5 1 0 1.771459 5.742811 4.994551 6 7 0 5.179235 6.080564 1.628700 7 7 0 4.919245 8.144654 2.520664 8 7 0 4.750547 7.192473 3.465948 9 7 0 1.879736 7.719598 8.749507 10 7 0 -0.096616 9.160463 15.950375 11 6 0 5.173783 7.427102 1.441482 12 6 0 4.904932 5.972056 2.915325 13 6 0 4.413380 7.545198 4.822135 14 6 0 2.912832 7.320033 5.134173 15 6 0 2.012016 8.104094 4.118706 16 6 0 1.196083 7.402892 3.224931 17 6 0 0.435481 8.112379 2.306446 18 6 0 0.408442 9.509785 2.296077 19 6 0 1.248415 10.183515 3.158249 20 6 0 2.047300 9.496766 4.029122 21 6 0 2.560832 7.839702 6.471361 22 6 0 2.201597 7.117191 7.595871 23 6 0 1.753336 5.496160 9.349033 24 6 0 1.635891 6.839037 9.731220 25 6 0 1.266570 7.314692 11.074059 26 6 0 1.078616 6.427627 12.143054 27 6 0 0.727862 6.898033 13.398755 28 6 0 0.560133 8.274456 13.603992 29 6 0 0.748068 9.170784 12.542186 30 6 0 1.098230 8.689872 11.291049 31 6 0 0.197994 8.763485 14.898061 32 1 0 5.368823 7.893611 0.485281 33 1 0 4.809641 5.058628 3.484126 34 1 0 1.179771 6.320372 3.182978 35 1 0 -0.313671 10.013240 1.654341 36 1 0 2.573278 8.916983 6.600304 37 1 0 1.594794 4.613721 9.953838 38 1 0 1.209430 5.359461 12.007209 39 1 0 0.584713 6.206689 14.221917 40 1 0 0.618266 10.235438 12.703539 41 1 0 1.245071 9.375143 10.463867 42 1 0 4.669899 8.593154 4.962552 43 1 0 4.995830 6.929203 5.511916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072946 0.000000 3 F 5.682142 5.444920 0.000000 4 O 2.797637 4.946932 4.251648 0.000000 5 H 2.788084 4.454090 4.581931 0.966851 0.000000 6 N 6.827977 5.686823 5.637967 4.206750 4.801663 7 N 6.507153 5.418762 3.634226 4.011430 4.668781 8 N 5.299909 5.482639 3.727530 2.862967 3.648713 9 N 2.602791 7.633364 4.759594 4.206250 4.244891 10 N 9.351425 14.602936 11.593220 11.724487 11.627559 11 C 7.258931 5.517898 4.878264 4.605111 5.199706 12 C 5.557162 5.638699 5.000664 3.046903 3.767544 13 C 4.265390 5.830753 3.002322 2.352197 3.202822 14 C 3.334037 4.916004 2.865332 1.409220 1.951885 15 C 4.540701 3.622115 2.369005 2.466448 2.529946 16 C 5.043720 2.347612 3.636965 2.790140 2.493688 17 C 6.328714 1.345722 4.100125 4.177553 3.824342 18 C 7.066804 2.373096 3.634694 5.068742 4.830080 19 C 6.715868 3.614393 2.371503 4.879708 4.833780 20 C 5.556728 4.080994 1.368767 3.769567 3.885912 21 C 2.813262 5.813207 2.885595 2.395097 2.683473 22 C 1.773963 6.656227 4.197729 2.868203 2.973348 23 C 1.689869 8.393714 6.621868 4.439010 4.361499 24 C 2.561718 8.531438 6.084320 4.902230 4.863756 25 C 3.993585 9.755264 7.085666 6.361595 6.299693 26 C 4.683540 10.829857 8.441377 7.309240 7.214576 27 C 6.062332 12.004947 9.454587 8.649363 8.547179 28 C 6.767856 12.214020 9.307348 9.140467 9.055330 29 C 6.317850 11.278805 8.101071 8.409465 8.352551 30 C 5.008946 10.023322 6.900316 7.025708 6.984576 31 C 8.192169 13.522308 10.550446 10.565160 10.472811 32 H 8.305369 5.813439 5.451672 5.622413 6.156337 33 H 4.992179 6.022895 5.595419 2.745520 3.461219 34 H 4.751154 2.555315 4.536013 2.442581 1.991348 35 H 8.053125 2.598281 4.542404 6.110878 5.808729 36 H 3.761274 6.102053 2.215629 3.376324 3.646467 37 H 2.422490 9.160255 7.689711 5.211208 5.089261 38 H 4.394773 10.865384 8.828329 7.153552 7.045580 39 H 6.748849 12.860006 10.481457 9.432937 9.314925 40 H 7.152689 11.636342 8.231034 9.040740 8.996779 41 H 4.962066 9.355592 5.958170 6.595524 6.586678 42 H 4.930488 6.230934 2.336096 3.303879 4.065272 43 H 3.907835 6.725405 3.893525 2.531740 3.474444 6 7 8 9 10 6 N 0.000000 7 N 2.263551 0.000000 8 N 2.189885 1.352282 0.000000 9 N 8.017420 6.943901 6.036175 0.000000 10 N 15.570188 14.371773 13.536207 7.604904 0.000000 11 C 1.359502 1.320721 2.081499 8.021442 15.533500 12 C 1.320008 2.208199 1.347753 6.800249 14.321101 13 C 3.595791 2.431463 1.441298 4.676967 12.115563 14 C 4.354447 3.396486 2.485245 3.781214 11.376915 15 C 4.508446 3.317734 2.959171 4.648618 12.064437 16 C 4.490212 3.861105 3.568834 5.575717 12.911121 17 C 5.204884 4.488994 4.561848 6.614618 13.694465 18 C 5.913156 4.718195 5.058893 6.856838 13.668100 19 C 5.884308 4.247171 4.615836 6.142606 12.903264 20 C 5.219337 3.514501 3.596453 5.046626 12.117167 21 C 5.779444 4.611194 3.774423 2.380812 9.932680 22 C 6.748930 5.847992 4.853770 1.340658 8.902499 23 C 8.466514 7.978979 6.816996 2.306314 7.773491 24 C 8.875889 8.029768 7.005686 1.341123 6.860647 25 C 10.297904 9.337636 8.368775 2.437922 5.389212 26 C 11.291022 10.501857 9.453055 3.718487 4.831693 27 C 12.610201 11.724104 10.720510 4.859762 3.508436 28 C 13.021401 11.910451 11.023166 5.061150 2.592652 29 C 12.177392 10.903328 10.114922 4.215569 3.511317 30 C 10.808519 9.582123 8.764350 2.830481 4.833055 31 C 14.425213 13.261716 12.405121 6.459309 1.162649 32 H 2.151857 2.099507 3.123817 8.972259 16.451294 33 H 2.150246 3.234784 2.134740 6.587059 14.010845 34 H 4.297558 4.213114 3.686607 5.782217 13.141602 35 H 6.755636 5.623659 6.073298 7.772593 14.323090 36 H 6.289128 4.769016 4.187914 2.556131 9.726841 37 H 9.181926 8.875333 7.661688 3.343363 7.713118 38 H 11.135205 10.560045 9.426165 4.078257 5.630447 39 H 13.405769 12.627873 11.576563 5.823508 3.489493 40 H 12.677439 11.249921 10.567330 4.853362 3.494077 41 H 10.217244 8.837880 8.125471 2.466305 5.652254 42 H 4.205604 2.495224 2.051399 4.784260 11.990570 43 H 3.979094 3.229671 2.077369 4.562539 11.826789 11 12 13 14 15 11 C 0.000000 12 C 2.088457 0.000000 13 C 3.467127 2.520381 0.000000 14 C 4.331204 3.272429 1.549100 0.000000 15 C 4.197930 3.789812 2.563927 1.567607 0.000000 16 C 4.359285 3.987318 3.594761 2.568909 1.398665 17 C 4.865108 4.992766 4.740681 3.842019 2.402044 18 C 5.270329 5.754773 5.126411 4.372844 2.805244 19 C 5.094469 5.582609 4.443673 3.856694 2.414448 20 C 4.555687 4.672278 3.167936 2.590067 1.395996 21 C 5.683083 4.650623 2.497722 1.477170 2.430244 22 C 6.841523 5.525112 3.573344 2.570400 3.619474 23 C 8.829346 7.179946 5.636239 4.736664 5.850175 24 C 9.032290 7.608857 5.684385 4.795288 5.765601 25 C 10.395455 9.033565 7.003007 6.163802 7.039587 26 C 11.501869 9.999961 8.121913 7.299668 8.250572 27 C 12.768026 11.322881 9.357365 8.558942 9.445789 28 C 13.035736 11.765454 9.617710 8.842169 9.597272 29 C 12.076962 10.963021 8.699209 7.936633 8.584311 30 C 10.733997 9.593240 7.358489 6.563259 7.254009 31 C 14.409160 13.173203 10.989904 10.236572 10.950797 32 H 1.081662 3.132520 4.454499 5.288958 4.951185 33 H 3.148755 1.080261 2.851371 3.381493 4.183809 34 H 4.495530 3.750972 3.826651 2.794635 2.179423 35 H 6.070055 6.719752 6.202512 5.456456 3.889313 36 H 5.966223 5.261965 2.903387 2.194331 2.670979 37 H 9.653210 7.895742 6.547699 5.682475 6.812161 38 H 11.472829 9.833329 8.165049 7.347384 8.390806 39 H 13.634092 12.106129 10.237490 9.447050 10.378449 40 H 12.468897 11.504827 9.151875 8.429704 8.954581 41 H 10.031603 9.052959 6.724286 5.950676 6.516505 42 H 3.743195 3.334147 1.087995 2.176598 2.831183 43 H 4.104632 2.768877 1.092930 2.152747 3.496362 16 17 18 19 20 16 C 0.000000 17 C 1.387625 0.000000 18 C 2.433546 1.397706 0.000000 19 C 2.781915 2.382443 1.379423 0.000000 20 C 2.399083 2.735342 2.385261 1.366844 0.000000 21 C 3.548612 4.683800 4.985475 4.265279 2.995681 22 C 4.494196 5.664589 6.085041 5.477534 4.290441 23 C 6.438228 7.627540 8.225698 7.781519 6.662785 24 C 6.545469 7.628214 7.995054 7.385094 6.304499 25 C 7.849940 8.842966 9.088883 8.419651 7.416342 26 C 8.972060 10.000543 10.339816 9.739725 8.728909 27 C 10.197098 11.162411 11.410203 10.767233 9.812459 28 C 10.434987 11.299395 11.376203 10.641042 9.766465 29 C 9.494072 10.295062 10.257340 9.451679 8.617803 30 C 8.168731 9.027504 9.058565 8.270185 7.367998 31 C 11.794463 12.610674 12.625817 11.871943 11.049501 32 H 5.015799 5.263303 5.522352 5.419057 5.114824 33 H 4.315154 5.463112 6.371405 6.249239 5.255912 34 H 1.083455 2.129217 3.399102 3.863832 3.399712 35 H 3.400004 2.144701 1.089376 2.175051 3.388291 36 H 3.947439 4.863617 4.854307 3.899629 2.687708 37 H 7.294973 8.489241 9.166252 8.793327 7.690978 38 H 9.016884 10.113474 10.591169 10.078546 9.026028 39 H 11.078735 12.067823 12.376073 11.775414 10.810034 40 H 9.909651 10.613214 10.434839 9.566208 8.822317 41 H 7.502957 8.294186 8.211630 7.350206 6.485700 42 H 4.062443 5.021587 5.109825 4.182261 2.926744 43 H 4.460129 5.698396 6.168075 5.493033 4.181493 21 22 23 24 25 21 C 0.000000 22 C 1.384050 0.000000 23 C 3.798056 2.429456 0.000000 24 C 3.533204 2.226457 1.401135 0.000000 25 C 4.809946 3.607087 2.553373 1.471687 0.000000 26 C 6.029844 4.734286 3.021495 2.509334 1.401771 27 C 7.227399 5.991109 4.406483 3.778731 2.422400 28 C 7.420662 6.334918 5.219898 4.268025 2.796562 29 C 6.474010 5.549416 4.970880 3.758564 2.422668 30 C 5.107973 4.164744 3.794785 2.479463 1.402336 31 C 8.800321 7.748980 6.624667 5.698007 4.226564 32 H 6.612176 7.822700 9.868415 10.026679 11.370394 33 H 4.659945 5.286400 6.627938 7.229712 8.674691 34 H 3.876745 4.599203 6.247282 6.584568 7.953953 35 H 6.015872 7.072160 9.158865 8.894512 9.925241 36 H 1.085042 2.090108 4.464286 3.872879 4.928419 37 H 4.844360 3.492217 1.081491 2.236801 2.942425 38 H 6.214780 4.851176 2.716693 2.747933 2.167247 39 H 8.163510 6.880975 5.061179 4.655233 3.406113 40 H 6.953643 6.190208 5.916236 4.626638 3.406796 41 H 4.475367 3.773419 4.067886 2.668585 2.149013 42 H 2.700437 3.899404 6.110559 5.917967 7.111093 43 H 2.771057 3.490837 5.224064 5.394427 6.707713 26 27 28 29 30 26 C 0.000000 27 C 1.386035 0.000000 28 C 2.411211 1.401711 0.000000 29 C 2.791680 2.428892 1.402197 0.000000 30 C 2.417447 2.791108 2.410772 1.385363 0.000000 31 C 3.717766 2.451242 1.430003 2.453288 3.718383 32 H 12.508344 13.758179 13.977450 12.975034 11.646314 33 H 9.527421 10.878612 11.437288 10.744983 9.375957 34 H 8.961289 10.242070 10.620731 9.793160 8.447603 35 H 11.171759 12.195104 12.107066 10.971882 9.829085 36 H 6.257235 7.328073 7.315548 6.221074 4.922442 37 H 2.889526 4.223399 5.272108 5.308796 4.318532 38 H 1.084686 2.129674 3.386516 3.876240 3.408355 39 H 2.148121 1.084455 2.158262 3.410871 3.875549 40 H 3.876272 3.410808 2.158622 1.084606 2.148084 41 H 3.396355 3.875196 3.397210 2.146668 1.084154 42 H 8.315434 9.464809 9.574248 8.553670 7.267466 43 H 7.718040 8.967650 9.325599 8.514274 7.189549 31 32 33 34 35 31 C 0.000000 32 H 15.336961 0.000000 33 H 12.855783 4.164478 0.000000 34 H 12.007325 5.225017 3.854691 0.000000 35 H 13.312393 6.176590 7.358303 4.266659 0.000000 36 H 8.632398 6.801167 5.440477 4.512468 5.830849 37 H 6.604311 10.707686 7.238118 6.994959 10.083585 38 H 4.579018 12.509088 9.257157 8.876445 11.452483 39 H 2.672812 14.643380 11.596043 11.055550 13.162100 40 H 2.675669 13.316823 11.373854 10.309418 11.090656 41 H 4.597018 10.898277 8.947360 7.896026 8.969091 42 H 10.896848 4.585173 3.833816 4.529174 6.147916 43 H 10.699698 5.131887 2.765077 4.511866 7.251411 36 37 38 39 40 36 H 0.000000 37 H 5.542715 0.000000 38 H 6.614428 2.218325 0.000000 39 H 8.330010 4.666295 2.452141 0.000000 40 H 6.542925 6.333890 4.960796 4.305510 0.000000 41 H 4.111102 4.801414 4.302194 4.959648 2.479742 42 H 2.680097 7.085556 8.488746 10.398067 8.890203 43 H 3.317321 6.054682 7.680478 9.789999 9.045092 41 42 43 41 H 0.000000 42 H 6.527283 0.000000 43 H 6.676274 1.782348 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): 0.3150507 0.0583378 0.0552083 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 2801.3845116860 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-83015.chk" B after Tr= -0.000037 0.000022 -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= 37192323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 35. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 766 618. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 35. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 2365 1847. Error on total polarization charges = 0.00821 SCF Done: E(RAPF) = -1753.54017657 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 0.000000439 -0.000000105 0.000000072 2 9 -0.000001160 -0.000000480 0.000000621 3 9 -0.000000481 0.000000303 0.000000028 4 8 -0.000000768 -0.000000241 0.000000168 5 1 0.000000271 -0.000000112 -0.000000033 6 7 -0.000001055 0.000000073 -0.000000375 7 7 -0.000001035 0.000000257 -0.000000540 8 7 -0.000000736 0.000000316 -0.000000305 9 7 0.000000276 -0.000000028 0.000000286 10 7 0.000001649 -0.000000015 0.000000594 11 6 -0.000000930 0.000000251 -0.000000637 12 6 -0.000000605 0.000000088 -0.000000959 13 6 -0.000000227 0.000000333 -0.000000657 14 6 -0.000000269 0.000000131 -0.000000090 15 6 -0.000000839 0.000000240 -0.000000442 16 6 -0.000000543 -0.000000260 0.000000473 17 6 -0.000001120 -0.000000379 0.000000100 18 6 -0.000001341 -0.000000301 0.000000274 19 6 -0.000000865 0.000000048 0.000000291 20 6 -0.000001256 -0.000000631 -0.000000257 21 6 -0.000000093 0.000000027 0.000000316 22 6 0.000000309 -0.000000002 -0.000000349 23 6 0.000000742 0.000000017 0.000000303 24 6 0.000000774 0.000000116 -0.000000239 25 6 0.000000864 -0.000000185 0.000000356 26 6 0.000001232 -0.000000092 0.000000256 27 6 0.000001433 -0.000000254 0.000000359 28 6 0.000001247 0.000000098 0.000000548 29 6 0.000001021 0.000000092 0.000000093 30 6 0.000000749 0.000000175 0.000000311 31 6 0.000001610 -0.000000173 -0.000000005 32 1 -0.000001405 0.000000263 -0.000000621 33 1 -0.000000357 0.000000394 -0.000000528 34 1 -0.000000581 -0.000000169 0.000000261 35 1 -0.000001305 -0.000000488 0.000000443 36 1 -0.000000208 -0.000000011 -0.000000208 37 1 0.000001016 0.000000086 0.000000146 38 1 0.000001306 0.000000110 0.000000302 39 1 0.000001692 0.000000010 0.000000304 40 1 0.000000904 -0.000000088 0.000000236 41 1 0.000000518 -0.000000059 0.000000197 42 1 -0.000000615 0.000000201 -0.000000546 43 1 -0.000000258 0.000000447 -0.000000549 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001692 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 0.000000452 RMS 0.000000090 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 25 DE= -7.19D-11 DEPred=-7.23D-11 R= 9.93D-01 Trust test= 9.93D-01 RLast= 1.33D-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 --- 0.00065 0.00324 0.00382 0.00676 0.01081 Eigenvalues --- 0.01203 0.01511 0.01531 0.01718 0.01784 Eigenvalues --- 0.01802 0.01833 0.01916 0.02016 0.02062 Eigenvalues --- 0.02064 0.02120 0.02127 0.02132 0.02169 Eigenvalues --- 0.02172 0.02186 0.02200 0.02206 0.02225 Eigenvalues --- 0.02285 0.02324 0.02399 0.02477 0.02490 Eigenvalues --- 0.02509 0.03365 0.04215 0.04884 0.05505 Eigenvalues --- 0.05554 0.06147 0.06490 0.07094 0.07346 Eigenvalues --- 0.07769 0.08351 0.09461 0.11787 0.12771 Eigenvalues --- 0.15374 0.15697 0.15831 0.15945 0.15983 Eigenvalues --- 0.16001 0.16004 0.16005 0.16016 0.16093 Eigenvalues --- 0.16201 0.16526 0.19000 0.20598 0.22040 Eigenvalues --- 0.22642 0.22951 0.23191 0.23626 0.23851 Eigenvalues --- 0.23904 0.23975 0.24319 0.24868 0.24999 Eigenvalues --- 0.25075 0.25181 0.25405 0.25840 0.25975 Eigenvalues --- 0.27243 0.27920 0.31421 0.32871 0.34268 Eigenvalues --- 0.34423 0.34596 0.34960 0.35186 0.35315 Eigenvalues --- 0.35356 0.35377 0.35448 0.35524 0.35682 Eigenvalues --- 0.35826 0.35888 0.36372 0.36830 0.39611 Eigenvalues --- 0.40419 0.40891 0.41162 0.41699 0.42359 Eigenvalues --- 0.43262 0.44310 0.44835 0.45428 0.45965 Eigenvalues --- 0.46380 0.46560 0.46677 0.47303 0.48666 Eigenvalues --- 0.49370 0.50383 0.51524 0.52041 0.52413 Eigenvalues --- 0.53498 0.54144 0.54753 0.55495 0.56668 Eigenvalues --- 0.59865 0.65980 1.26427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-5.81996531D-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: 0.62559 0.37441 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001885 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35230 0.00000 -0.00000 0.00000 0.00000 3.35230 R2 3.19339 0.00000 -0.00000 0.00000 -0.00000 3.19339 R3 2.54305 -0.00000 0.00000 -0.00000 -0.00000 2.54305 R4 2.58659 0.00000 -0.00000 0.00000 0.00000 2.58660 R5 1.82708 -0.00000 0.00000 -0.00000 -0.00000 1.82708 R6 2.66304 0.00000 -0.00000 0.00000 0.00000 2.66304 R7 2.56909 0.00000 -0.00000 0.00000 0.00000 2.56909 R8 2.49445 -0.00000 0.00000 -0.00000 -0.00000 2.49445 R9 2.55544 -0.00000 -0.00000 0.00000 0.00000 2.55544 R10 2.49580 0.00000 0.00000 -0.00000 0.00000 2.49580 R11 2.54688 0.00000 -0.00000 0.00000 0.00000 2.54688 R12 2.72366 -0.00000 0.00000 -0.00000 -0.00000 2.72366 R13 2.53348 0.00000 0.00000 0.00000 0.00000 2.53348 R14 2.53435 -0.00000 0.00000 -0.00000 -0.00000 2.53435 R15 2.19709 0.00000 -0.00000 0.00000 0.00000 2.19709 R16 2.04404 -0.00000 0.00000 -0.00000 -0.00000 2.04404 R17 2.04140 -0.00000 0.00000 -0.00000 -0.00000 2.04140 R18 2.92737 0.00000 0.00000 0.00000 0.00000 2.92738 R19 2.05601 -0.00000 0.00000 -0.00000 -0.00000 2.05601 R20 2.06534 -0.00000 0.00000 -0.00000 -0.00000 2.06534 R21 2.96235 0.00000 -0.00000 0.00000 0.00000 2.96235 R22 2.79145 0.00000 -0.00000 0.00000 0.00000 2.79145 R23 2.64309 -0.00000 0.00000 -0.00000 -0.00000 2.64309 R24 2.63805 -0.00000 -0.00000 -0.00000 -0.00000 2.63805 R25 2.62223 0.00000 -0.00000 0.00000 0.00000 2.62223 R26 2.04743 -0.00000 0.00000 -0.00000 -0.00000 2.04743 R27 2.64128 0.00000 -0.00000 0.00000 0.00000 2.64128 R28 2.60673 0.00000 -0.00000 0.00000 0.00000 2.60673 R29 2.05862 -0.00000 0.00000 -0.00000 -0.00000 2.05862 R30 2.58296 -0.00000 0.00000 -0.00000 -0.00000 2.58296 R31 2.61548 -0.00000 0.00000 -0.00000 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3.13674 D77 -3.12697 -0.00000 -0.00000 0.00000 -0.00000 -3.12697 D78 0.00386 -0.00000 -0.00000 -0.00000 -0.00000 0.00386 D79 -3.07752 -0.00000 -0.00002 -0.00001 -0.00003 -3.07754 D80 0.06398 -0.00000 -0.00002 -0.00001 -0.00003 0.06395 D81 0.07540 -0.00000 -0.00002 -0.00001 -0.00003 0.07537 D82 -3.06629 -0.00000 -0.00002 -0.00000 -0.00003 -3.06632 D83 -3.13895 0.00000 -0.00000 0.00000 -0.00000 -3.13895 D84 0.00829 -0.00000 -0.00000 -0.00000 -0.00000 0.00829 D85 0.00274 0.00000 -0.00000 -0.00000 -0.00000 0.00274 D86 -3.13320 -0.00000 -0.00000 -0.00000 -0.00000 -3.13320 D87 3.13923 0.00000 0.00000 -0.00000 0.00000 3.13923 D88 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D89 -0.00245 0.00000 0.00000 0.00000 0.00000 -0.00245 D90 3.14026 -0.00000 0.00000 0.00000 0.00000 3.14026 D91 -0.00102 -0.00000 0.00000 -0.00000 0.00000 -0.00102 D92 -3.14069 -0.00000 -0.00000 -0.00000 -0.00000 -3.14069 D93 3.13504 -0.00000 0.00000 0.00000 0.00000 3.13505 D94 -0.00463 0.00000 0.00000 0.00000 0.00000 -0.00463 D95 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D96 3.14135 0.00000 0.00000 -0.00000 -0.00000 3.14135 D97 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D98 -0.00215 0.00000 0.00000 0.00000 0.00000 -0.00215 D99 0.00130 0.00000 -0.00000 0.00000 -0.00000 0.00130 D100 -3.14099 0.00000 -0.00000 0.00000 0.00000 -3.14099 D101 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D102 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D103 0.00045 -0.00000 -0.00000 -0.00000 -0.00000 0.00045 D104 3.14092 -0.00000 -0.00000 -0.00000 -0.00000 3.14091 D105 -3.14043 -0.00000 -0.00000 -0.00000 -0.00000 -3.14043 D106 0.00003 0.00000 -0.00000 -0.00000 -0.00000 0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-9.894244D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188315 5.347826 7.722860 2 9 0 -0.344100 7.422910 1.453290 3 9 0 2.950021 10.166720 4.809991 4 8 0 2.719526 5.927450 5.037972 5 1 0 1.771464 5.742804 4.994549 6 7 0 5.179232 6.080586 1.628691 7 7 0 4.919245 8.144669 2.520670 8 7 0 4.750546 7.192482 3.465947 9 7 0 1.879737 7.719596 8.749508 10 7 0 -0.096615 9.160469 15.950374 11 6 0 5.173781 7.427125 1.441483 12 6 0 4.904931 5.972069 2.915316 13 6 0 4.413379 7.545198 4.822136 14 6 0 2.912832 7.320029 5.134174 15 6 0 2.012015 8.104086 4.118706 16 6 0 1.196084 7.402880 3.224932 17 6 0 0.435481 8.112364 2.306445 18 6 0 0.408440 9.509770 2.296072 19 6 0 1.248410 10.183504 3.158245 20 6 0 2.047295 9.496757 4.029119 21 6 0 2.560831 7.839699 6.471362 22 6 0 2.201599 7.117188 7.595873 23 6 0 1.753339 5.496159 9.349036 24 6 0 1.635893 6.839036 9.731223 25 6 0 1.266571 7.314692 11.074061 26 6 0 1.078585 6.427626 12.143049 27 6 0 0.727832 6.898033 13.398749 28 6 0 0.560134 8.274459 13.603992 29 6 0 0.748100 9.170789 12.542193 30 6 0 1.098262 8.689876 11.291057 31 6 0 0.197995 8.763490 14.898061 32 1 0 5.368820 7.893640 0.485285 33 1 0 4.809640 5.058637 3.484110 34 1 0 1.179775 6.320360 3.182980 35 1 0 -0.313673 10.013223 1.654334 36 1 0 2.573274 8.916980 6.600303 37 1 0 1.594799 4.613720 9.953842 38 1 0 1.209373 5.359458 12.007200 39 1 0 0.584658 6.206688 14.221906 40 1 0 0.618323 10.235445 12.703550 41 1 0 1.245126 9.375147 10.463880 42 1 0 4.669896 8.593155 4.962558 43 1 0 4.995831 6.929202 5.511914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072948 0.000000 3 F 5.682142 5.444921 0.000000 4 O 2.797636 4.946933 4.251648 0.000000 5 H 2.788091 4.454086 4.581931 0.966851 0.000000 6 N 6.827988 5.686809 5.637955 4.206757 4.801664 7 N 6.507157 5.418766 3.634215 4.011438 4.668785 8 N 5.299914 5.482636 3.727523 2.862973 3.648715 9 N 2.602791 7.633366 4.759592 4.206250 4.244897 10 N 9.351425 14.602938 11.593217 11.724486 11.627565 11 C 7.258938 5.517895 4.878251 4.605120 5.199709 12 C 5.557172 5.638686 5.000656 3.046909 3.767544 13 C 4.265390 5.830753 3.002322 2.352198 3.202822 14 C 3.334037 4.916004 2.865331 1.409220 1.951885 15 C 4.540702 3.622115 2.369006 2.466449 2.529945 16 C 5.043721 2.347612 3.636965 2.790141 2.493684 17 C 6.328716 1.345722 4.100126 4.177553 3.824339 18 C 7.066806 2.373096 3.634695 5.068743 4.830077 19 C 6.715870 3.614393 2.371503 4.879709 4.833779 20 C 5.556729 4.080994 1.368767 3.769567 3.885911 21 C 2.813262 5.813207 2.885594 2.395097 2.683476 22 C 1.773963 6.656228 4.197728 2.868202 2.973354 23 C 1.689869 8.393713 6.621867 4.439009 4.361505 24 C 2.561718 8.531438 6.084319 4.902229 4.863762 25 C 3.993585 9.755265 7.085665 6.361595 6.299700 26 C 4.683540 10.829846 8.441377 7.309240 7.214577 27 C 6.062333 12.004938 9.454587 8.649362 8.547181 28 C 6.767856 12.214022 9.307345 9.140466 9.055336 29 C 6.317851 11.278819 8.101067 8.409465 8.352562 30 C 5.008947 10.023336 6.900312 7.025708 6.984587 31 C 8.192169 13.522310 10.550443 10.565159 10.472817 32 H 8.305376 5.813439 5.451657 5.622422 6.156341 33 H 4.992191 6.022877 5.595413 2.745524 3.461217 34 H 4.751156 2.555315 4.536013 2.442582 1.991343 35 H 8.053128 2.598281 4.542404 6.110879 5.808727 36 H 3.761275 6.102054 2.215628 3.376324 3.646470 37 H 2.422490 9.160254 7.689710 5.211207 5.089266 38 H 4.394773 10.865363 8.828331 7.153552 7.045578 39 H 6.748849 12.859990 10.481457 9.432936 9.314924 40 H 7.152690 11.636364 8.231028 9.040739 8.996792 41 H 4.962067 9.355618 5.958164 6.595524 6.586693 42 H 4.930484 6.230938 2.336097 3.303879 4.065272 43 H 3.907836 6.725402 3.893527 2.531738 3.474443 6 7 8 9 10 6 N 0.000000 7 N 2.263551 0.000000 8 N 2.189885 1.352282 0.000000 9 N 8.017423 6.943898 6.036175 0.000000 10 N 15.570191 14.371766 13.536206 7.604903 0.000000 11 C 1.359502 1.320721 2.081500 8.021440 15.533496 12 C 1.320008 2.208199 1.347753 6.800254 14.321107 13 C 3.595791 2.431463 1.441298 4.676966 12.115562 14 C 4.354447 3.396488 2.485245 3.781214 11.376914 15 C 4.508436 3.317732 2.959166 4.648620 12.064437 16 C 4.490202 3.861108 3.568830 5.575719 12.911122 17 C 5.204868 4.488995 4.561843 6.614621 13.694468 18 C 5.913135 4.718189 5.058885 6.856841 13.668103 19 C 5.884288 4.247161 4.615826 6.142609 12.903266 20 C 5.219321 3.514492 3.596444 5.046628 12.117168 21 C 5.779444 4.611192 3.774422 2.380811 9.932679 22 C 6.748934 5.847991 4.853770 1.340659 8.902498 23 C 8.466524 7.978982 6.817001 2.306314 7.773491 24 C 8.875895 8.029766 7.005688 1.341123 6.860647 25 C 10.297910 9.337633 8.368776 2.437922 5.389212 26 C 11.291035 10.501861 9.453063 3.718488 4.831692 27 C 12.610213 11.724106 10.720517 4.859763 3.508435 28 C 13.021405 11.910446 11.023166 5.061150 2.592651 29 C 12.177389 10.903315 10.114915 4.215569 3.511317 30 C 10.808517 9.582111 8.764343 2.830480 4.833055 31 C 14.425216 13.261709 12.405120 6.459308 1.162649 32 H 2.151857 2.099506 3.123817 8.972256 16.451287 33 H 2.150246 3.234783 2.134740 6.587067 14.010857 34 H 4.297554 4.213122 3.686607 5.782218 13.141603 35 H 6.755613 5.623652 6.073288 7.772598 14.323096 36 H 6.289124 4.769010 4.187911 2.556130 9.726840 37 H 9.181939 8.875336 7.661693 3.343363 7.713119 38 H 11.135225 10.560056 9.426180 4.078259 5.630446 39 H 13.405785 12.627879 11.576574 5.823509 3.489492 40 H 12.677431 11.249903 10.567318 4.853361 3.494077 41 H 10.217235 8.837862 8.125457 2.466303 5.652254 42 H 4.205603 2.495222 2.051398 4.784254 11.990562 43 H 3.979096 3.229670 2.077369 4.562541 11.826792 11 12 13 14 15 11 C 0.000000 12 C 2.088457 0.000000 13 C 3.467127 2.520382 0.000000 14 C 4.331204 3.272429 1.549100 0.000000 15 C 4.197924 3.789803 2.563927 1.567607 0.000000 16 C 4.359283 3.987308 3.594760 2.568909 1.398665 17 C 4.865100 4.992752 4.740681 3.842019 2.402044 18 C 5.270314 5.754757 5.126410 4.372844 2.805244 19 C 5.094451 5.582593 4.443672 3.856694 2.414448 20 C 4.555673 4.672266 3.167935 2.590067 1.395996 21 C 5.683081 4.650625 2.497721 1.477170 2.430245 22 C 6.841524 5.525117 3.573343 2.570400 3.619475 23 C 8.829352 7.179957 5.636240 4.736664 5.850176 24 C 9.032291 7.608865 5.684384 4.795287 5.765602 25 C 10.395456 9.033572 7.003007 6.163802 7.039588 26 C 11.501876 9.999976 8.121920 7.299670 8.250570 27 C 12.768031 11.322895 9.357370 8.558943 9.445787 28 C 13.035734 11.765461 9.617709 8.842168 9.597273 29 C 12.076952 10.963020 8.699201 7.936631 8.584316 30 C 10.733989 9.593240 7.358480 6.563258 7.254014 31 C 14.409157 13.173209 10.989902 10.236571 10.950798 32 H 1.081662 3.132520 4.454499 5.288958 4.951179 33 H 3.148755 1.080261 2.851372 3.381492 4.183799 34 H 4.495534 3.750965 3.826651 2.794634 2.179423 35 H 6.070038 6.719734 6.202511 5.456456 3.889313 36 H 5.966216 5.261964 2.903386 2.194331 2.670980 37 H 9.653218 7.895754 6.547699 5.682475 6.812162 38 H 11.472844 9.833351 8.165063 7.347387 8.390802 39 H 13.634102 12.106146 10.237499 9.447052 10.378445 40 H 12.468882 11.504822 9.151862 8.429702 8.954587 41 H 10.031588 9.052951 6.724270 5.950673 6.516514 42 H 3.743194 3.334147 1.087995 2.176597 2.831185 43 H 4.104632 2.768879 1.092930 2.152747 3.496361 16 17 18 19 20 16 C 0.000000 17 C 1.387625 0.000000 18 C 2.433547 1.397706 0.000000 19 C 2.781916 2.382444 1.379423 0.000000 20 C 2.399083 2.735342 2.385261 1.366843 0.000000 21 C 3.548613 4.683801 4.985476 4.265281 2.995683 22 C 4.494197 5.664591 6.085044 5.477537 4.290442 23 C 6.438228 7.627540 8.225699 7.781521 6.662786 24 C 6.545470 7.628216 7.995056 7.385097 6.304500 25 C 7.849941 8.842968 9.088886 8.419653 7.416343 26 C 8.972054 10.000535 10.339810 9.739722 8.728908 27 C 10.197093 11.162405 11.410198 10.767231 9.812457 28 C 10.434989 11.299398 11.376206 10.641044 9.766466 29 C 9.494080 10.295073 10.257352 9.451687 8.617806 30 C 8.168740 9.027516 9.058578 8.270194 7.368003 31 C 11.794464 12.610676 12.625820 11.871946 11.049501 32 H 5.015798 5.263298 5.522337 5.419038 5.114809 33 H 4.315140 5.463095 6.371388 6.249224 5.255901 34 H 1.083455 2.129217 3.399103 3.863833 3.399712 35 H 3.400005 2.144701 1.089376 2.175051 3.388291 36 H 3.947440 4.863619 4.854309 3.899630 2.687710 37 H 7.294973 8.489241 9.166253 8.793329 7.690979 38 H 9.016872 10.113458 10.591156 10.078539 9.026025 39 H 11.078726 12.067811 12.376062 11.775408 10.810031 40 H 9.909664 10.613232 10.434858 9.566220 8.822323 41 H 7.502973 8.294208 8.211653 7.350222 6.485708 42 H 4.062446 5.021590 5.109828 4.182263 2.926746 43 H 4.460127 5.698394 6.168074 5.493033 4.181493 21 22 23 24 25 21 C 0.000000 22 C 1.384050 0.000000 23 C 3.798056 2.429456 0.000000 24 C 3.533203 2.226457 1.401135 0.000000 25 C 4.809946 3.607087 2.553373 1.471687 0.000000 26 C 6.029845 4.734287 3.021495 2.509334 1.401771 27 C 7.227400 5.991110 4.406483 3.778731 2.422400 28 C 7.420661 6.334918 5.219899 4.268026 2.796562 29 C 6.474008 5.549416 4.970881 3.758564 2.422668 30 C 5.107971 4.164743 3.794786 2.479463 1.402336 31 C 8.800320 7.748979 6.624667 5.698007 4.226564 32 H 6.612173 7.822700 9.868420 10.026680 11.370392 33 H 4.659948 5.286407 6.627953 7.229724 8.674703 34 H 3.876746 4.599204 6.247282 6.584569 7.953954 35 H 6.015874 7.072163 9.158867 8.894515 9.925246 36 H 1.085042 2.090108 4.464286 3.872879 4.928418 37 H 4.844360 3.492217 1.081491 2.236801 2.942426 38 H 6.214783 4.851178 2.716692 2.747934 2.167247 39 H 8.163511 6.880975 5.061178 4.655233 3.406113 40 H 6.953640 6.190207 5.916237 4.626638 3.406796 41 H 4.475363 3.773418 4.067887 2.668585 2.149013 42 H 2.700434 3.899399 6.110555 5.917962 7.111087 43 H 2.771060 3.490839 5.224067 5.394431 6.707717 26 27 28 29 30 26 C 0.000000 27 C 1.386035 0.000000 28 C 2.411211 1.401712 0.000000 29 C 2.791680 2.428892 1.402197 0.000000 30 C 2.417447 2.791108 2.410772 1.385363 0.000000 31 C 3.717766 2.451242 1.430003 2.453288 3.718383 32 H 12.508349 13.758182 13.977445 12.975022 11.646303 33 H 9.527441 10.878631 11.437300 10.744988 9.375961 34 H 8.961282 10.242065 10.620732 9.793168 8.447613 35 H 11.171752 12.195099 12.107072 10.971898 9.829102 36 H 6.257237 7.328074 7.315547 6.221071 4.922439 37 H 2.889525 4.223399 5.272109 5.308798 4.318534 38 H 1.084686 2.129673 3.386516 3.876240 3.408356 39 H 2.148121 1.084455 2.158262 3.410871 3.875549 40 H 3.876273 3.410808 2.158622 1.084606 2.148084 41 H 3.396355 3.875196 3.397210 2.146668 1.084153 42 H 8.315436 9.464810 9.574241 8.553654 7.267450 43 H 7.718053 8.967662 9.325602 8.514267 7.189542 31 32 33 34 35 31 C 0.000000 32 H 15.336955 0.000000 33 H 12.855795 4.164478 0.000000 34 H 12.007326 5.225024 3.854678 0.000000 35 H 13.312398 6.176571 7.358283 4.266659 0.000000 36 H 8.632397 6.801159 5.440478 4.512469 5.830851 37 H 6.604312 10.707693 7.238134 6.994958 10.083587 38 H 4.579017 12.509101 9.257184 8.876433 11.452468 39 H 2.672812 14.643387 11.596066 11.055540 13.162088 40 H 2.675669 13.316805 11.373854 10.309431 11.090680 41 H 4.597017 10.898260 8.947357 7.896042 8.969119 42 H 10.896840 4.585171 3.833817 4.529176 6.147918 43 H 10.699700 5.131887 2.765080 4.511863 7.251410 36 37 38 39 40 36 H 0.000000 37 H 5.542714 0.000000 38 H 6.614432 2.218322 0.000000 39 H 8.330012 4.666294 2.452141 0.000000 40 H 6.542920 6.333892 4.960796 4.305510 0.000000 41 H 4.111096 4.801416 4.302194 4.959648 2.479742 42 H 2.680093 7.085552 8.488756 10.398073 8.890181 43 H 3.317324 6.054685 7.680501 9.790017 9.045079 41 42 43 41 H 0.000000 42 H 6.527258 0.000000 43 H 6.676256 1.782348 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): 0.3150512 0.0583377 0.0552083 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 2801.3846804168 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-83015.chk" B after Tr= 0.000029 -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= 37192323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 35. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 2885 2738. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 35. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2515 1730. Error on total polarization charges = 0.00821 SCF Done: E(RAPF) = -1753.54017657 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 0.000000127 0.000000014 0.000000034 2 9 -0.000001110 -0.000000436 0.000000602 3 9 -0.000000584 0.000000159 -0.000000166 4 8 -0.000000343 -0.000000096 0.000000014 5 1 0.000000033 -0.000000071 0.000000069 6 7 -0.000000901 0.000000192 -0.000000547 7 7 -0.000001179 0.000000185 -0.000000610 8 7 -0.000000468 0.000000262 -0.000000308 9 7 0.000000248 -0.000000055 0.000000215 10 7 0.000001661 -0.000000030 0.000000525 11 6 -0.000000920 0.000000226 -0.000000604 12 6 -0.000000854 0.000000211 -0.000000792 13 6 -0.000000366 0.000000351 -0.000000648 14 6 -0.000000300 -0.000000038 0.000000048 15 6 -0.000000673 0.000000201 -0.000000212 16 6 -0.000000669 -0.000000232 0.000000264 17 6 -0.000001171 -0.000000433 0.000000170 18 6 -0.000001245 -0.000000457 0.000000223 19 6 -0.000000941 0.000000096 0.000000232 20 6 -0.000001103 -0.000000388 0.000000061 21 6 -0.000000044 -0.000000050 0.000000069 22 6 0.000000456 -0.000000020 -0.000000166 23 6 0.000001040 0.000000066 0.000000258 24 6 0.000000540 -0.000000004 -0.000000060 25 6 0.000000867 -0.000000102 0.000000271 26 6 0.000001253 -0.000000028 0.000000210 27 6 0.000001437 -0.000000059 0.000000360 28 6 0.000001271 0.000000011 0.000000435 29 6 0.000000980 0.000000005 0.000000212 30 6 0.000000772 0.000000028 0.000000246 31 6 0.000001581 -0.000000134 0.000000153 32 1 -0.000001387 0.000000244 -0.000000644 33 1 -0.000000396 0.000000272 -0.000000456 34 1 -0.000000622 -0.000000193 0.000000241 35 1 -0.000001388 -0.000000442 0.000000426 36 1 -0.000000228 0.000000042 -0.000000171 37 1 0.000001037 0.000000081 0.000000143 38 1 0.000001331 0.000000071 0.000000280 39 1 0.000001702 0.000000006 0.000000336 40 1 0.000000879 -0.000000078 0.000000248 41 1 0.000000505 -0.000000044 0.000000161 42 1 -0.000000555 0.000000264 -0.000000577 43 1 -0.000000276 0.000000403 -0.000000544 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001702 RMS 0.000000594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000281 RMS 0.000000060 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 26 DE= 1.59D-11 DEPred=-9.89D-12 R=-1.61D+00 Trust test=-1.61D+00 RLast= 6.10D-05 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 1 1 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00065 0.00321 0.00377 0.00638 0.01067 Eigenvalues --- 0.01189 0.01506 0.01527 0.01719 0.01785 Eigenvalues --- 0.01807 0.01852 0.01899 0.02017 0.02062 Eigenvalues --- 0.02063 0.02124 0.02128 0.02132 0.02169 Eigenvalues --- 0.02172 0.02189 0.02200 0.02206 0.02245 Eigenvalues --- 0.02285 0.02323 0.02397 0.02471 0.02489 Eigenvalues --- 0.02507 0.03398 0.04276 0.04884 0.05512 Eigenvalues --- 0.05582 0.06195 0.06491 0.07133 0.07338 Eigenvalues --- 0.07772 0.08349 0.09422 0.11927 0.12801 Eigenvalues --- 0.15451 0.15674 0.15813 0.15946 0.15985 Eigenvalues --- 0.16002 0.16005 0.16005 0.16018 0.16087 Eigenvalues --- 0.16199 0.16529 0.18999 0.20638 0.22041 Eigenvalues --- 0.22653 0.22953 0.23181 0.23631 0.23845 Eigenvalues --- 0.23902 0.23980 0.24291 0.24842 0.24987 Eigenvalues --- 0.25069 0.25136 0.25381 0.25838 0.26012 Eigenvalues --- 0.27182 0.27925 0.31379 0.32881 0.34271 Eigenvalues --- 0.34401 0.34611 0.34960 0.35187 0.35316 Eigenvalues --- 0.35357 0.35380 0.35447 0.35525 0.35665 Eigenvalues --- 0.35824 0.35887 0.36320 0.36828 0.39608 Eigenvalues --- 0.40246 0.40934 0.41138 0.41717 0.42360 Eigenvalues --- 0.43282 0.44241 0.44728 0.45432 0.45689 Eigenvalues --- 0.46404 0.46559 0.46683 0.47228 0.48533 Eigenvalues --- 0.49386 0.50475 0.51533 0.52033 0.52338 Eigenvalues --- 0.53513 0.54116 0.54664 0.55416 0.56680 Eigenvalues --- 0.59807 0.65749 1.26413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-4.96672637D-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= 6.45557041D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003069 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35230 -0.00000 0.00000 -0.00000 -0.00000 3.35230 R2 3.19339 -0.00000 0.00000 -0.00000 -0.00000 3.19339 R3 2.54305 -0.00000 0.00000 0.00000 0.00000 2.54305 R4 2.58660 0.00000 0.00000 0.00000 0.00000 2.58660 R5 1.82708 -0.00000 0.00000 -0.00000 -0.00000 1.82708 R6 2.66304 0.00000 0.00000 -0.00000 -0.00000 2.66304 R7 2.56909 0.00000 0.00000 -0.00000 -0.00000 2.56909 R8 2.49445 -0.00000 0.00000 -0.00000 -0.00000 2.49445 R9 2.55544 -0.00000 0.00000 -0.00000 -0.00000 2.55544 R10 2.49580 0.00000 0.00000 0.00000 0.00000 2.49580 R11 2.54688 0.00000 0.00000 0.00000 0.00000 2.54688 R12 2.72366 -0.00000 0.00000 -0.00000 -0.00000 2.72366 R13 2.53348 0.00000 0.00000 0.00000 0.00000 2.53348 R14 2.53435 -0.00000 0.00000 -0.00000 -0.00000 2.53435 R15 2.19709 0.00000 0.00000 0.00000 0.00000 2.19709 R16 2.04404 -0.00000 0.00000 -0.00000 -0.00000 2.04404 R17 2.04140 -0.00000 0.00000 -0.00000 -0.00000 2.04140 R18 2.92738 -0.00000 0.00000 0.00000 0.00000 2.92738 R19 2.05601 -0.00000 0.00000 -0.00000 -0.00000 2.05601 R20 2.06534 -0.00000 0.00000 -0.00000 -0.00000 2.06534 R21 2.96235 0.00000 0.00000 0.00000 0.00000 2.96235 R22 2.79145 -0.00000 0.00000 0.00000 0.00000 2.79145 R23 2.64309 -0.00000 0.00000 -0.00000 -0.00000 2.64309 R24 2.63805 -0.00000 0.00000 -0.00000 -0.00000 2.63805 R25 2.62223 0.00000 0.00000 0.00000 0.00000 2.62223 R26 2.04743 -0.00000 0.00000 -0.00000 -0.00000 2.04743 R27 2.64128 0.00000 0.00000 -0.00000 -0.00000 2.64128 R28 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R29 2.05862 0.00000 0.00000 0.00000 0.00000 2.05862 R30 2.58296 0.00000 0.00000 0.00000 0.00000 2.58296 R31 2.61547 -0.00000 0.00000 -0.00000 -0.00000 2.61547 R32 2.05043 -0.00000 0.00000 -0.00000 -0.00000 2.05043 R33 2.64776 -0.00000 0.00000 -0.00000 -0.00000 2.64776 R34 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04372 R35 2.78109 0.00000 0.00000 0.00000 0.00000 2.78109 R36 2.64896 -0.00000 0.00000 -0.00000 -0.00000 2.64896 R37 2.65003 0.00000 0.00000 0.00000 0.00000 2.65003 R38 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R39 2.04976 -0.00000 0.00000 -0.00000 -0.00000 2.04976 R40 2.64885 -0.00000 0.00000 0.00000 0.00000 2.64885 R41 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 R42 2.64977 0.00000 0.00000 0.00000 0.00000 2.64977 R43 2.70231 -0.00000 0.00000 -0.00000 -0.00000 2.70231 R44 2.61796 -0.00000 0.00000 -0.00000 -0.00000 2.61796 R45 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R46 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 A1 1.55406 0.00000 0.00000 0.00000 0.00000 1.55406 A2 1.90318 0.00000 0.00000 0.00000 0.00000 1.90318 A3 1.78730 -0.00000 0.00000 -0.00000 -0.00000 1.78730 A4 1.78511 0.00000 0.00000 0.00000 0.00000 1.78511 A5 1.91530 -0.00000 0.00000 -0.00000 -0.00000 1.91530 A6 2.11135 0.00000 0.00000 0.00000 0.00000 2.11135 A7 2.25599 0.00000 0.00000 0.00000 0.00000 2.25599 A8 1.95899 0.00000 0.00000 -0.00000 -0.00000 1.95899 A9 2.01127 0.00000 0.00000 -0.00000 -0.00000 2.01127 A10 2.15100 0.00000 0.00000 0.00000 0.00000 2.15100 A11 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A12 1.92579 0.00000 0.00000 0.00000 0.00000 1.92579 A13 2.21563 0.00000 0.00000 -0.00000 -0.00000 2.21563 A14 2.14177 -0.00000 0.00000 -0.00000 -0.00000 2.14177 A15 1.96121 0.00000 0.00000 0.00000 0.00000 1.96121 A16 1.87759 0.00000 0.00000 0.00000 0.00000 1.87759 A17 1.90844 0.00000 0.00000 -0.00000 -0.00000 1.90844 A18 1.92025 0.00000 0.00000 0.00000 0.00000 1.92025 A19 1.88301 -0.00000 0.00000 -0.00000 -0.00000 1.88301 A20 1.91322 0.00000 0.00000 0.00000 0.00000 1.91322 A21 1.83668 -0.00000 0.00000 0.00000 0.00000 1.83668 A22 1.95111 0.00000 0.00000 0.00000 0.00000 1.95111 A23 1.95709 -0.00000 0.00000 -0.00000 -0.00000 1.95709 A24 1.93205 -0.00000 0.00000 -0.00000 -0.00000 1.93205 A25 1.94124 0.00000 0.00000 -0.00000 -0.00000 1.94124 A26 1.84783 0.00000 0.00000 0.00000 0.00000 1.84783 A27 2.09257 -0.00000 0.00000 -0.00000 -0.00000 2.09257 A28 2.12471 -0.00000 0.00000 -0.00000 -0.00000 2.12471 A29 2.06449 0.00000 0.00000 0.00000 0.00000 2.06449 A30 2.07877 0.00000 0.00000 -0.00000 -0.00000 2.07877 A31 2.13463 -0.00000 0.00000 0.00000 0.00000 2.13463 A32 2.06800 -0.00000 0.00000 -0.00000 -0.00000 2.06800 A33 2.06601 0.00000 0.00000 -0.00000 -0.00000 2.06601 A34 2.09014 0.00000 0.00000 0.00000 0.00000 2.09014 A35 2.12551 -0.00000 0.00000 0.00000 0.00000 2.12551 A36 2.06223 0.00000 0.00000 0.00000 0.00000 2.06223 A37 2.07059 -0.00000 0.00000 0.00000 0.00000 2.07059 A38 2.14851 -0.00000 0.00000 -0.00000 -0.00000 2.14851 A39 2.10451 -0.00000 0.00000 -0.00000 -0.00000 2.10451 A40 2.05822 0.00000 0.00000 0.00000 0.00000 2.05822 A41 2.09790 -0.00000 0.00000 -0.00000 -0.00000 2.09790 A42 2.12628 0.00000 0.00000 0.00000 0.00000 2.12628 A43 2.23152 -0.00000 0.00000 -0.00000 -0.00000 2.23152 A44 2.04219 -0.00000 0.00000 0.00000 0.00000 2.04219 A45 2.00945 0.00000 0.00000 0.00000 0.00000 2.00945 A46 1.96576 -0.00000 0.00000 -0.00000 -0.00000 1.96576 A47 2.19048 0.00000 0.00000 0.00000 0.00000 2.19048 A48 2.12573 0.00000 0.00000 -0.00000 -0.00000 2.12573 A49 1.94786 0.00000 0.00000 -0.00000 -0.00000 1.94786 A50 2.09933 -0.00000 0.00000 0.00000 0.00000 2.09933 A51 2.23596 -0.00000 0.00000 -0.00000 -0.00000 2.23596 A52 1.99805 0.00000 0.00000 0.00000 0.00000 1.99805 A53 2.09594 0.00000 0.00000 0.00000 0.00000 2.09594 A54 2.18914 -0.00000 0.00000 -0.00000 -0.00000 2.18914 A55 2.12346 0.00000 0.00000 -0.00000 -0.00000 2.12346 A56 2.08089 -0.00000 0.00000 0.00000 0.00000 2.08089 A57 2.07884 -0.00000 0.00000 0.00000 0.00000 2.07884 A58 2.10604 0.00000 0.00000 -0.00000 -0.00000 2.10604 A59 2.10773 0.00000 0.00000 -0.00000 -0.00000 2.10773 A60 2.06940 -0.00000 0.00000 0.00000 0.00000 2.06940 A61 2.09001 -0.00000 0.00000 -0.00000 -0.00000 2.09001 A62 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A63 2.09332 0.00000 0.00000 -0.00000 -0.00000 2.09332 A64 2.09530 0.00000 0.00000 0.00000 0.00000 2.09530 A65 2.09279 -0.00000 0.00000 -0.00000 -0.00000 2.09279 A66 2.09509 0.00000 0.00000 -0.00000 -0.00000 2.09509 A67 2.08961 -0.00000 0.00000 -0.00000 -0.00000 2.08961 A68 2.09299 0.00000 0.00000 0.00000 0.00000 2.09299 A69 2.10059 0.00000 0.00000 0.00000 0.00000 2.10059 A70 2.10656 0.00000 0.00000 -0.00000 -0.00000 2.10656 A71 2.07776 -0.00000 0.00000 0.00000 0.00000 2.07776 A72 2.09887 -0.00000 0.00000 0.00000 0.00000 2.09887 A73 3.14104 -0.00000 0.00000 0.00000 0.00000 3.14104 A74 3.14140 0.00000 0.00000 -0.00000 -0.00000 3.14140 D1 -0.00586 -0.00000 0.00000 -0.00001 -0.00001 -0.00587 D2 3.08322 -0.00000 0.00000 -0.00001 -0.00001 3.08322 D3 0.00002 0.00000 0.00000 0.00001 0.00001 0.00003 D4 3.13367 0.00000 0.00000 -0.00000 -0.00000 3.13367 D5 -2.88768 0.00000 0.00000 0.00000 0.00000 -2.88767 D6 -0.78938 -0.00000 0.00000 0.00000 0.00000 -0.78937 D7 1.28274 0.00000 0.00000 0.00001 0.00001 1.28274 D8 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0.00001 0.01030 D27 -3.08101 0.00000 0.00000 0.00000 0.00000 -3.08101 D28 -0.01049 0.00000 0.00000 -0.00000 -0.00000 -0.01049 D29 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D30 1.13831 -0.00000 0.00000 -0.00002 -0.00002 1.13829 D31 -0.97253 -0.00000 0.00000 -0.00002 -0.00002 -0.97255 D32 -3.02177 -0.00000 0.00000 -0.00002 -0.00002 -3.02179 D33 -3.05330 0.00000 0.00000 -0.00002 -0.00002 -3.05332 D34 1.11905 -0.00000 0.00000 -0.00002 -0.00002 1.11903 D35 -0.93019 -0.00000 0.00000 -0.00002 -0.00002 -0.93021 D36 -0.96680 -0.00000 0.00000 -0.00002 -0.00002 -0.96681 D37 -3.07763 -0.00000 0.00000 -0.00002 -0.00002 -3.07765 D38 1.15631 -0.00000 0.00000 -0.00002 -0.00002 1.15630 D39 -0.04753 0.00000 0.00000 -0.00000 -0.00000 -0.04753 D40 -3.13099 0.00000 0.00000 -0.00000 -0.00000 -3.13099 D41 1.99402 -0.00000 0.00000 -0.00000 -0.00000 1.99401 D42 -1.08944 -0.00000 0.00000 -0.00000 -0.00000 -1.08945 D43 -2.18343 0.00000 0.00000 -0.00000 -0.00000 -2.18344 D44 1.01630 0.00000 0.00000 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-3.11027 -0.00000 0.00000 -0.00000 -0.00000 -3.11027 D64 0.09459 -0.00000 0.00000 -0.00000 -0.00000 0.09459 D65 0.09165 -0.00000 0.00000 -0.00000 -0.00000 0.09164 D66 -2.98669 -0.00000 0.00000 -0.00000 -0.00000 -2.98669 D67 -0.04002 0.00000 0.00000 0.00000 0.00000 -0.04002 D68 3.03529 -0.00000 0.00000 0.00000 0.00000 3.03529 D69 3.05567 -0.00000 0.00000 -0.00000 -0.00000 3.05566 D70 -0.04259 0.00000 0.00000 0.00000 0.00000 -0.04259 D71 0.07943 -0.00000 0.00000 -0.00000 -0.00000 0.07943 D72 -3.11919 0.00000 0.00000 -0.00000 -0.00000 -3.11919 D73 -3.07156 -0.00000 0.00000 -0.00000 -0.00000 -3.07156 D74 0.01301 0.00000 0.00000 -0.00000 -0.00000 0.01300 D75 0.00591 -0.00000 0.00000 -0.00001 -0.00001 0.00590 D76 3.13674 -0.00000 0.00000 -0.00000 -0.00000 3.13673 D77 -3.12697 -0.00000 0.00000 0.00000 0.00000 -3.12697 D78 0.00386 0.00000 0.00000 0.00000 0.00000 0.00386 D79 -3.07754 0.00000 0.00000 0.00004 0.00004 -3.07751 D80 0.06395 0.00000 0.00000 0.00004 0.00004 0.06399 D81 0.07537 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0.00000 0.00000 0.00000 0.00130 D100 -3.14099 -0.00000 0.00000 0.00000 0.00000 -3.14099 D101 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D102 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D103 0.00045 0.00000 0.00000 0.00000 0.00000 0.00045 D104 3.14091 -0.00000 0.00000 0.00000 0.00000 3.14092 D105 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D106 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 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 0.000031 0.000004 NO Predicted change in Energy=-1.152048D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188295 5.347834 7.722850 2 9 0 -0.344090 7.422931 1.453268 3 9 0 2.950015 10.166732 4.809994 4 8 0 2.719511 5.927461 5.037969 5 1 0 1.771450 5.742818 4.994539 6 7 0 5.179241 6.080546 1.628719 7 7 0 4.919253 8.144643 2.520667 8 7 0 4.750544 7.192470 3.465956 9 7 0 1.879727 7.719602 8.749507 10 7 0 -0.096599 9.160451 15.950385 11 6 0 5.173797 7.427082 1.441492 12 6 0 4.904926 5.972048 2.915343 13 6 0 4.413369 7.545207 4.822138 14 6 0 2.912820 7.320041 5.134172 15 6 0 2.012010 8.104101 4.118699 16 6 0 1.196084 7.402897 3.224919 17 6 0 0.435487 8.112383 2.306428 18 6 0 0.408450 9.509790 2.296056 19 6 0 1.248415 10.183522 3.158236 20 6 0 2.047291 9.496772 4.029116 21 6 0 2.560819 7.839709 6.471360 22 6 0 2.201586 7.117196 7.595869 23 6 0 1.753333 5.496163 9.349031 24 6 0 1.635887 6.839039 9.731220 25 6 0 1.266571 7.314691 11.074061 26 6 0 1.078633 6.427625 12.143058 27 6 0 0.727883 6.898028 13.398761 28 6 0 0.560143 8.274449 13.603998 29 6 0 0.748062 9.170779 12.542191 30 6 0 1.098220 8.689870 11.291052 31 6 0 0.198008 8.763475 14.898069 32 1 0 5.368847 7.893584 0.485289 33 1 0 4.809626 5.058625 3.484149 34 1 0 1.179774 6.320378 3.182965 35 1 0 -0.313655 10.013244 1.654310 36 1 0 2.573263 8.916990 6.600303 37 1 0 1.594794 4.613724 9.953836 38 1 0 1.209458 5.359461 12.007212 39 1 0 0.584747 6.206683 14.221924 40 1 0 0.618251 10.235432 12.703544 41 1 0 1.245049 9.375142 10.463868 42 1 0 4.669884 8.593166 4.962546 43 1 0 4.995818 6.929221 5.511928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072952 0.000000 3 F 5.682141 5.444921 0.000000 4 O 2.797632 4.946934 4.251649 0.000000 5 H 2.788092 4.454086 4.581931 0.966851 0.000000 6 N 6.827961 5.686824 5.637985 4.206743 4.801650 7 N 6.507149 5.418762 3.634248 4.011429 4.668776 8 N 5.299901 5.482637 3.727543 2.862964 3.648706 9 N 2.602791 7.633379 4.759593 4.206248 4.244901 10 N 9.351424 14.602966 11.593221 11.724484 11.627570 11 C 7.258922 5.517901 4.878288 4.605109 5.199698 12 C 5.557144 5.638696 5.000675 3.046894 3.767529 13 C 4.265388 5.830750 3.002324 2.352199 3.202822 14 C 3.334036 4.916004 2.865331 1.409220 1.951885 15 C 4.540704 3.622115 2.369006 2.466450 2.529945 16 C 5.043724 2.347612 3.636965 2.790142 2.493685 17 C 6.328720 1.345722 4.100126 4.177554 3.824340 18 C 7.066811 2.373096 3.634695 5.068744 4.830078 19 C 6.715874 3.614394 2.371503 4.879710 4.833780 20 C 5.556729 4.080994 1.368768 3.769568 3.885911 21 C 2.813262 5.813212 2.885593 2.395096 2.683478 22 C 1.773963 6.656236 4.197727 2.868199 2.973357 23 C 1.689869 8.393729 6.621866 4.439006 4.361510 24 C 2.561718 8.531455 6.084319 4.902226 4.863767 25 C 3.993585 9.755286 7.085666 6.361592 6.299705 26 C 4.683539 10.829883 8.441375 7.309237 7.214588 27 C 6.062332 12.004975 9.454587 8.649360 8.547192 28 C 6.767855 12.214047 9.307348 9.140464 9.055342 29 C 6.317850 11.278828 8.101073 8.409463 8.352562 30 C 5.008946 10.023342 6.900318 7.025706 6.984586 31 C 8.192168 13.522337 10.550447 10.565157 10.472822 32 H 8.305362 5.813445 5.451699 5.622411 6.156329 33 H 4.992154 6.022891 5.595424 2.745508 3.461201 34 H 4.751159 2.555315 4.536013 2.442583 1.991345 35 H 8.053135 2.598281 4.542404 6.110880 5.808729 36 H 3.761275 6.102059 2.215627 3.376323 3.646471 37 H 2.422490 9.160271 7.689709 5.211204 5.089272 38 H 4.394772 10.865411 8.828327 7.153548 7.045593 39 H 6.748848 12.860037 10.481455 9.432932 9.314938 40 H 7.152690 11.636364 8.231037 9.040738 8.996789 41 H 4.962067 9.355608 5.958173 6.595523 6.586687 42 H 4.930491 6.230924 2.336094 3.303880 4.065271 43 H 3.907831 6.725406 3.893520 2.531745 3.474449 6 7 8 9 10 6 N 0.000000 7 N 2.263551 0.000000 8 N 2.189885 1.352282 0.000000 9 N 8.017413 6.943906 6.036171 0.000000 10 N 15.570177 14.371777 13.536200 7.604904 0.000000 11 C 1.359501 1.320721 2.081500 8.021443 15.533500 12 C 1.320008 2.208199 1.347753 6.800238 14.321085 13 C 3.595791 2.431463 1.441298 4.676963 12.115557 14 C 4.354447 3.396491 2.485245 3.781214 11.376915 15 C 4.508451 3.317742 2.959174 4.648626 12.064448 16 C 4.490212 3.861107 3.568832 5.575728 12.911139 17 C 5.204887 4.488997 4.561848 6.614633 13.694492 18 C 5.913163 4.718201 5.058894 6.856855 13.668132 19 C 5.884320 4.247184 4.615841 6.142619 12.903288 20 C 5.219350 3.514518 3.596461 5.046632 12.117179 21 C 5.779443 4.611201 3.774423 2.380812 9.932681 22 C 6.748922 5.847994 4.853765 1.340659 8.902499 23 C 8.466496 7.978975 6.816986 2.306314 7.773489 24 C 8.875876 8.029767 7.005678 1.341122 6.860647 25 C 10.297892 9.337637 8.368767 2.437923 5.389211 26 C 11.291004 10.501853 9.453042 3.718487 4.831692 27 C 12.610184 11.724101 10.720499 4.859762 3.508435 28 C 13.021389 11.910454 11.023159 5.061151 2.592651 29 C 12.177387 10.903336 10.114920 4.215570 3.511317 30 C 10.808514 9.582131 8.764349 2.830482 4.833055 31 C 14.425201 13.261719 12.405114 6.459309 1.162649 32 H 2.151857 2.099506 3.123817 8.972264 16.451299 33 H 2.150246 3.234783 2.134740 6.587040 14.010819 34 H 4.297550 4.213109 3.686601 5.782227 13.141619 35 H 6.755640 5.623662 6.073297 7.772614 14.323133 36 H 6.289132 4.769027 4.187917 2.556131 9.726843 37 H 9.181906 8.875326 7.661675 3.343363 7.713115 38 H 11.135181 10.560036 9.426148 4.078256 5.630446 39 H 13.405748 12.627868 11.576549 5.823508 3.489492 40 H 12.677439 11.249933 10.567331 4.853363 3.494077 41 H 10.217245 8.837893 8.125474 2.466306 5.652254 42 H 4.205604 2.495222 2.051399 4.784262 11.990570 43 H 3.979096 3.229668 2.077369 4.562525 11.826769 11 12 13 14 15 11 C 0.000000 12 C 2.088457 0.000000 13 C 3.467127 2.520382 0.000000 14 C 4.331207 3.272426 1.549101 0.000000 15 C 4.197939 3.789813 2.563926 1.567608 0.000000 16 C 4.359288 3.987314 3.594758 2.568909 1.398665 17 C 4.865114 4.992764 4.740678 3.842020 2.402044 18 C 5.270340 5.754774 5.126408 4.372845 2.805244 19 C 5.094486 5.582614 4.443671 3.856694 2.414448 20 C 4.555706 4.672285 3.167936 2.590067 1.395995 21 C 5.683088 4.650619 2.497721 1.477171 2.430249 22 C 6.841522 5.525100 3.573340 2.570399 3.619479 23 C 8.829337 7.179926 5.636234 4.736663 5.850181 24 C 9.032286 7.608841 5.684379 4.795286 5.765608 25 C 10.395453 9.033549 7.003001 6.163802 7.039596 26 C 11.501860 9.999940 8.121904 7.299667 8.250582 27 C 12.768019 11.322860 9.357355 8.558941 9.445800 28 C 13.035735 11.765439 9.617703 8.842169 9.597283 29 C 12.076967 10.963010 8.699206 7.936634 8.584322 30 C 10.734002 9.593231 7.358486 6.563260 7.254019 31 C 14.409160 13.173187 10.989897 10.236572 10.950808 32 H 1.081662 3.132520 4.454499 5.288962 4.951195 33 H 3.148755 1.080261 2.851372 3.381486 4.183806 34 H 4.495525 3.750962 3.826648 2.794635 2.179423 35 H 6.070062 6.719751 6.202508 5.456457 3.889313 36 H 5.966233 5.261964 2.903386 2.194331 2.670984 37 H 9.653199 7.895720 6.547693 5.682474 6.812167 38 H 11.472815 9.833303 8.165037 7.347381 8.390815 39 H 13.634082 12.106105 10.237479 9.447049 10.378460 40 H 12.468907 11.504821 9.151874 8.429706 8.954591 41 H 10.031614 9.052955 6.724287 5.950678 6.516514 42 H 3.743194 3.334148 1.087995 2.176598 2.831176 43 H 4.104631 2.768880 1.092930 2.152747 3.496361 16 17 18 19 20 16 C 0.000000 17 C 1.387625 0.000000 18 C 2.433547 1.397706 0.000000 19 C 2.781916 2.382444 1.379424 0.000000 20 C 2.399083 2.735342 2.385261 1.366844 0.000000 21 C 3.548617 4.683806 4.985482 4.265285 2.995684 22 C 4.494203 5.664599 6.085052 5.477543 4.290444 23 C 6.438238 7.627554 8.225714 7.781531 6.662790 24 C 6.545481 7.628230 7.995072 7.385108 6.304505 25 C 7.849955 8.842986 9.088906 8.419668 7.416350 26 C 8.972077 10.000566 10.339842 9.739744 8.728918 27 C 10.197116 11.162437 11.410232 10.767255 9.812469 28 C 10.435004 11.299420 11.376231 10.641064 9.766476 29 C 9.494087 10.295083 10.257366 9.451699 8.617813 30 C 8.168745 9.027523 9.058588 8.270203 7.368008 31 C 11.794480 12.610699 12.625847 11.871966 11.049512 32 H 5.015804 5.263312 5.522366 5.419079 5.114846 33 H 4.315148 5.463109 6.371404 6.249241 5.255914 34 H 1.083455 2.129217 3.399103 3.863833 3.399712 35 H 3.400005 2.144701 1.089376 2.175051 3.388291 36 H 3.947445 4.863624 4.854315 3.899635 2.687712 37 H 7.294983 8.489255 9.166268 8.793339 7.690983 38 H 9.016901 10.113497 10.591195 10.078565 9.026036 39 H 11.078754 12.067850 12.376103 11.775436 10.810044 40 H 9.909666 10.613235 10.434864 9.566228 8.822328 41 H 7.502969 8.294201 8.211650 7.350222 6.485709 42 H 4.062435 5.021577 5.109813 4.182251 2.926737 43 H 4.460130 5.698396 6.168072 5.493029 4.181490 21 22 23 24 25 21 C 0.000000 22 C 1.384049 0.000000 23 C 3.798056 2.429456 0.000000 24 C 3.533203 2.226457 1.401135 0.000000 25 C 4.809946 3.607087 2.553373 1.471687 0.000000 26 C 6.029843 4.734286 3.021495 2.509334 1.401771 27 C 7.227399 5.991109 4.406482 3.778731 2.422400 28 C 7.420662 6.334918 5.219897 4.268025 2.796562 29 C 6.474011 5.549418 4.970880 3.758564 2.422668 30 C 5.107974 4.164745 3.794784 2.479464 1.402336 31 C 8.800321 7.748980 6.624665 5.698007 4.226563 32 H 6.612183 7.822701 9.868408 10.026678 11.370395 33 H 4.659935 5.286381 6.627911 7.229688 8.674667 34 H 3.876750 4.599210 6.247292 6.584579 7.953967 35 H 6.015881 7.072174 9.158886 8.894535 9.925271 36 H 1.085042 2.090109 4.464286 3.872879 4.928419 37 H 4.844359 3.492217 1.081491 2.236800 2.942424 38 H 6.214778 4.851175 2.716693 2.747933 2.167247 39 H 8.163508 6.880974 5.061178 4.655233 3.406113 40 H 6.953645 6.190209 5.916235 4.626638 3.406796 41 H 4.475369 3.773421 4.067886 2.668585 2.149013 42 H 2.700440 3.899406 6.110560 5.917968 7.111094 43 H 2.771050 3.490827 5.224051 5.394412 6.707696 26 27 28 29 30 26 C 0.000000 27 C 1.386035 0.000000 28 C 2.411211 1.401712 0.000000 29 C 2.791680 2.428892 1.402197 0.000000 30 C 2.417447 2.791108 2.410772 1.385363 0.000000 31 C 3.717766 2.451242 1.430003 2.453288 3.718383 32 H 12.508339 13.758176 13.977454 12.975043 11.646323 33 H 9.527391 10.878582 11.437263 10.744963 9.375938 34 H 8.961305 10.242088 10.620747 9.793174 8.447616 35 H 11.171793 12.195142 12.107104 10.971915 9.829115 36 H 6.257235 7.328073 7.315549 6.221077 4.922445 37 H 2.889525 4.223397 5.272106 5.308794 4.318530 38 H 1.084686 2.129673 3.386516 3.876240 3.408356 39 H 2.148121 1.084455 2.158262 3.410871 3.875549 40 H 3.876273 3.410808 2.158622 1.084606 2.148084 41 H 3.396355 3.875196 3.397210 2.146668 1.084153 42 H 8.315431 9.464807 9.574249 8.553674 7.267470 43 H 7.718019 8.967628 9.325580 8.514258 7.189536 31 32 33 34 35 31 C 0.000000 32 H 15.336965 0.000000 33 H 12.855758 4.164478 0.000000 34 H 12.007341 5.225013 3.854681 0.000000 35 H 13.312433 6.176601 7.358300 4.266659 0.000000 36 H 8.632400 6.801179 5.440470 4.512472 5.830859 37 H 6.604308 10.707676 7.238089 6.994969 10.083606 38 H 4.579017 12.509077 9.257123 8.876462 11.452517 39 H 2.672812 14.643373 11.596010 11.055568 13.162140 40 H 2.675669 13.316837 11.373838 10.309431 11.090689 41 H 4.597017 10.898292 8.947347 7.896037 8.969116 42 H 10.896848 4.585171 3.833818 4.529166 6.147903 43 H 10.699678 5.131885 2.765083 4.511868 7.251408 36 37 38 39 40 36 H 0.000000 37 H 5.542714 0.000000 38 H 6.614427 2.218324 0.000000 39 H 8.330010 4.666293 2.452141 0.000000 40 H 6.542928 6.333888 4.960796 4.305510 0.000000 41 H 4.111106 4.801412 4.302194 4.959648 2.479742 42 H 2.680099 7.085556 8.488741 10.398063 8.890209 43 H 3.317311 6.054670 7.680455 9.789976 9.045079 41 42 43 41 H 0.000000 42 H 6.527291 0.000000 43 H 6.676265 1.782348 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): 0.3150508 0.0583377 0.0552082 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 2801.3840245594 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-83015.chk" B after Tr= -0.000045 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= 37192323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 219. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 1716 222. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 219. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3203 1151. Error on total polarization charges = 0.00821 SCF Done: E(RAPF) = -1753.54017657 A.U. after 5 cycles NFock= 5 Conv=0.66D-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 0.000000740 -0.000000074 0.000000196 2 9 -0.000001048 -0.000000407 0.000000561 3 9 -0.000000716 0.000000159 -0.000000020 4 8 -0.000000362 -0.000000033 -0.000000017 5 1 -0.000000079 -0.000000075 0.000000066 6 7 -0.000001021 0.000000223 -0.000000494 7 7 -0.000000704 0.000000343 -0.000000612 8 7 -0.000000990 0.000000264 -0.000000564 9 7 0.000000453 0.000000033 -0.000000032 10 7 0.000001685 -0.000000049 0.000000467 11 6 -0.000001240 0.000000318 -0.000000594 12 6 -0.000000364 0.000000098 -0.000000637 13 6 -0.000000481 0.000000057 -0.000000472 14 6 -0.000000254 0.000000200 -0.000000124 15 6 -0.000000702 -0.000000161 0.000000005 16 6 -0.000000681 -0.000000145 0.000000283 17 6 -0.000001091 -0.000000380 0.000000238 18 6 -0.000001257 -0.000000286 0.000000453 19 6 -0.000001044 -0.000000226 0.000000186 20 6 -0.000000857 -0.000000223 -0.000000453 21 6 -0.000000185 0.000000017 -0.000000163 22 6 -0.000000023 0.000000131 -0.000000001 23 6 0.000000499 0.000000043 0.000000012 24 6 0.000000869 -0.000000042 0.000000245 25 6 0.000000891 -0.000000014 0.000000219 26 6 0.000001247 -0.000000032 0.000000181 27 6 0.000001406 -0.000000016 0.000000378 28 6 0.000001308 -0.000000044 0.000000369 29 6 0.000000988 0.000000009 0.000000235 30 6 0.000000780 -0.000000040 0.000000181 31 6 0.000001515 -0.000000065 0.000000332 32 1 -0.000001384 0.000000249 -0.000000657 33 1 -0.000000409 0.000000286 -0.000000476 34 1 -0.000000628 -0.000000219 0.000000287 35 1 -0.000001374 -0.000000465 0.000000447 36 1 -0.000000210 0.000000052 -0.000000119 37 1 0.000000975 -0.000000019 0.000000188 38 1 0.000001324 0.000000010 0.000000266 39 1 0.000001688 -0.000000010 0.000000350 40 1 0.000000890 -0.000000056 0.000000258 41 1 0.000000533 -0.000000023 0.000000143 42 1 -0.000000566 0.000000257 -0.000000554 43 1 -0.000000122 0.000000355 -0.000000559 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001688 RMS 0.000000590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000199 RMS 0.000000054 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= -3.18D-12 DEPred=-1.15D-11 R= 2.76D-01 Trust test= 2.76D-01 RLast= 9.18D-05 DXMaxT set to 6.31D-02 ITU= 0 -1 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 --- 0.00067 0.00333 0.00448 0.00603 0.00975 Eigenvalues --- 0.01193 0.01487 0.01526 0.01722 0.01784 Eigenvalues --- 0.01796 0.01829 0.01872 0.02016 0.02062 Eigenvalues --- 0.02064 0.02126 0.02132 0.02133 0.02169 Eigenvalues --- 0.02172 0.02178 0.02200 0.02206 0.02219 Eigenvalues --- 0.02285 0.02321 0.02415 0.02474 0.02487 Eigenvalues --- 0.02507 0.03519 0.04447 0.04914 0.05514 Eigenvalues --- 0.05604 0.06117 0.06497 0.07200 0.07312 Eigenvalues --- 0.07769 0.08347 0.09439 0.11986 0.12799 Eigenvalues --- 0.15419 0.15605 0.15817 0.15946 0.15983 Eigenvalues --- 0.16002 0.16003 0.16005 0.16013 0.16099 Eigenvalues --- 0.16161 0.16481 0.18897 0.20639 0.22044 Eigenvalues --- 0.22668 0.22953 0.23215 0.23637 0.23808 Eigenvalues --- 0.23909 0.23991 0.24293 0.24775 0.24957 Eigenvalues --- 0.25094 0.25132 0.25397 0.25834 0.26027 Eigenvalues --- 0.27137 0.27947 0.31700 0.32908 0.34282 Eigenvalues --- 0.34440 0.34603 0.34961 0.35187 0.35315 Eigenvalues --- 0.35358 0.35384 0.35449 0.35525 0.35659 Eigenvalues --- 0.35812 0.35892 0.36265 0.36753 0.39563 Eigenvalues --- 0.40153 0.40751 0.41128 0.41708 0.42359 Eigenvalues --- 0.43287 0.44054 0.44603 0.45435 0.45573 Eigenvalues --- 0.46371 0.46557 0.46676 0.47103 0.48578 Eigenvalues --- 0.49350 0.50871 0.51534 0.52060 0.52256 Eigenvalues --- 0.53707 0.54171 0.54570 0.55400 0.56647 Eigenvalues --- 0.59793 0.65684 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-5.20955498D-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= 6.68325578D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005849 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35230 0.00000 0.00000 -0.00000 -0.00000 3.35230 R2 3.19339 -0.00000 0.00000 0.00000 0.00000 3.19339 R3 2.54305 -0.00000 0.00000 -0.00000 -0.00000 2.54305 R4 2.58660 0.00000 0.00000 -0.00000 -0.00000 2.58660 R5 1.82708 -0.00000 0.00000 -0.00000 -0.00000 1.82708 R6 2.66304 0.00000 0.00000 -0.00000 -0.00000 2.66304 R7 2.56909 0.00000 0.00000 -0.00000 -0.00000 2.56909 R8 2.49445 -0.00000 0.00000 -0.00000 -0.00000 2.49445 R9 2.55544 0.00000 0.00000 0.00000 0.00000 2.55544 R10 2.49580 -0.00000 0.00000 0.00000 0.00000 2.49580 R11 2.54688 0.00000 0.00000 0.00000 0.00000 2.54688 R12 2.72366 -0.00000 0.00000 -0.00000 -0.00000 2.72366 R13 2.53348 -0.00000 0.00000 -0.00000 -0.00000 2.53348 R14 2.53435 0.00000 0.00000 0.00000 0.00000 2.53435 R15 2.19709 0.00000 0.00000 -0.00000 -0.00000 2.19709 R16 2.04404 -0.00000 0.00000 -0.00000 -0.00000 2.04404 R17 2.04140 -0.00000 0.00000 -0.00000 -0.00000 2.04140 R18 2.92738 -0.00000 0.00000 -0.00000 -0.00000 2.92738 R19 2.05601 -0.00000 0.00000 -0.00000 -0.00000 2.05601 R20 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R21 2.96235 -0.00000 0.00000 0.00000 0.00000 2.96235 R22 2.79145 -0.00000 0.00000 -0.00000 -0.00000 2.79145 R23 2.64309 -0.00000 0.00000 -0.00000 -0.00000 2.64309 R24 2.63805 -0.00000 0.00000 -0.00000 -0.00000 2.63805 R25 2.62223 0.00000 0.00000 0.00000 0.00000 2.62223 R26 2.04743 0.00000 0.00000 0.00000 0.00000 2.04743 R27 2.64128 0.00000 0.00000 0.00000 0.00000 2.64128 R28 2.60673 -0.00000 0.00000 -0.00000 -0.00000 2.60673 R29 2.05862 -0.00000 0.00000 -0.00000 -0.00000 2.05862 R30 2.58296 -0.00000 0.00000 -0.00000 -0.00000 2.58296 R31 2.61547 0.00000 0.00000 0.00000 0.00000 2.61547 R32 2.05043 0.00000 0.00000 0.00000 0.00000 2.05043 R33 2.64776 -0.00000 0.00000 0.00000 0.00000 2.64776 R34 2.04372 0.00000 0.00000 0.00000 0.00000 2.04372 R35 2.78109 0.00000 0.00000 0.00000 0.00000 2.78109 R36 2.64896 0.00000 0.00000 0.00000 0.00000 2.64896 R37 2.65003 -0.00000 0.00000 0.00000 0.00000 2.65003 R38 2.61923 0.00000 0.00000 -0.00000 -0.00000 2.61923 R39 2.04976 -0.00000 0.00000 -0.00000 -0.00000 2.04976 R40 2.64885 0.00000 0.00000 0.00000 0.00000 2.64885 R41 2.04932 -0.00000 0.00000 0.00000 0.00000 2.04932 R42 2.64977 0.00000 0.00000 -0.00000 -0.00000 2.64977 R43 2.70231 -0.00000 0.00000 -0.00000 -0.00000 2.70231 R44 2.61796 0.00000 0.00000 -0.00000 -0.00000 2.61796 R45 2.04961 -0.00000 0.00000 0.00000 0.00000 2.04961 R46 2.04875 0.00000 0.00000 -0.00000 -0.00000 2.04875 A1 1.55406 0.00000 0.00000 0.00000 0.00000 1.55406 A2 1.90318 0.00000 0.00000 0.00000 0.00000 1.90318 A3 1.78730 0.00000 0.00000 0.00000 0.00000 1.78730 A4 1.78511 -0.00000 0.00000 -0.00000 -0.00000 1.78511 A5 1.91530 0.00000 0.00000 0.00000 0.00000 1.91530 A6 2.11135 -0.00000 0.00000 -0.00000 -0.00000 2.11135 A7 2.25599 0.00000 0.00000 0.00000 0.00000 2.25599 A8 1.95899 0.00000 0.00000 0.00000 0.00000 1.95899 A9 2.01127 0.00000 0.00000 0.00000 0.00000 2.01127 A10 2.15100 0.00000 0.00000 0.00000 0.00000 2.15100 A11 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A12 1.92579 -0.00000 0.00000 -0.00000 -0.00000 1.92579 A13 2.21563 0.00000 0.00000 0.00000 0.00000 2.21563 A14 2.14177 -0.00000 0.00000 0.00000 0.00000 2.14177 A15 1.96121 0.00000 0.00000 -0.00000 -0.00000 1.96120 A16 1.87759 -0.00000 0.00000 -0.00000 -0.00000 1.87759 A17 1.90844 0.00000 0.00000 0.00000 0.00000 1.90844 A18 1.92025 -0.00000 0.00000 -0.00000 -0.00000 1.92025 A19 1.88301 0.00000 0.00000 0.00000 0.00000 1.88301 A20 1.91322 -0.00000 0.00000 0.00000 0.00000 1.91322 A21 1.83668 0.00000 0.00000 0.00000 0.00000 1.83668 A22 1.95111 -0.00000 0.00000 -0.00000 -0.00000 1.95111 A23 1.95709 0.00000 0.00000 0.00000 0.00000 1.95709 A24 1.93205 -0.00000 0.00000 -0.00000 -0.00000 1.93205 A25 1.94124 -0.00000 0.00000 0.00000 0.00000 1.94124 A26 1.84783 0.00000 0.00000 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2.09332 A64 2.09530 -0.00000 0.00000 -0.00000 -0.00000 2.09530 A65 2.09279 -0.00000 0.00000 0.00000 0.00000 2.09279 A66 2.09509 0.00000 0.00000 0.00000 0.00000 2.09509 A67 2.08961 -0.00000 0.00000 0.00000 0.00000 2.08961 A68 2.09299 0.00000 0.00000 -0.00000 -0.00000 2.09299 A69 2.10059 0.00000 0.00000 -0.00000 -0.00000 2.10059 A70 2.10656 0.00000 0.00000 0.00000 0.00000 2.10656 A71 2.07776 -0.00000 0.00000 -0.00000 -0.00000 2.07776 A72 2.09887 -0.00000 0.00000 -0.00000 -0.00000 2.09887 A73 3.14104 -0.00000 0.00000 -0.00000 -0.00000 3.14104 A74 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D1 -0.00587 0.00000 0.00000 0.00001 0.00001 -0.00586 D2 3.08322 0.00000 0.00000 0.00001 0.00001 3.08322 D3 0.00003 -0.00000 0.00000 -0.00001 -0.00001 0.00002 D4 3.13367 -0.00000 0.00000 0.00000 0.00000 3.13368 D5 -2.88767 0.00000 0.00000 0.00001 0.00001 -2.88767 D6 -0.78937 0.00000 0.00000 0.00001 0.00001 -0.78937 D7 1.28274 0.00000 0.00000 0.00001 0.00001 1.28275 D8 0.00254 0.00000 0.00000 0.00000 0.00000 0.00254 D9 3.13691 -0.00000 0.00000 -0.00000 -0.00000 3.13691 D10 -0.00479 0.00000 0.00000 0.00000 0.00000 -0.00479 D11 3.13760 -0.00000 0.00000 -0.00000 -0.00000 3.13760 D12 -0.00371 0.00000 0.00000 0.00000 0.00000 -0.00371 D13 -3.11301 0.00000 0.00000 0.00000 0.00000 -3.11300 D14 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D15 -3.13381 -0.00000 0.00000 -0.00000 -0.00000 -3.13381 D16 0.00565 -0.00000 0.00000 -0.00000 -0.00000 0.00564 D17 -3.13670 -0.00000 0.00000 -0.00000 -0.00000 -3.13670 D18 3.11148 -0.00000 0.00000 -0.00000 -0.00000 3.11147 D19 -0.03087 0.00000 0.00000 -0.00000 -0.00000 -0.03087 D20 1.78449 -0.00000 0.00000 0.00000 0.00000 1.78450 D21 -0.33170 0.00000 0.00000 0.00000 0.00000 -0.33169 D22 -2.40831 0.00000 0.00000 0.00000 0.00000 -2.40830 D23 -1.31783 -0.00000 0.00000 0.00000 0.00000 -1.31783 D24 2.84916 0.00000 0.00000 0.00000 0.00000 2.84916 D25 0.77255 0.00000 0.00000 0.00000 0.00000 0.77255 D26 0.01030 -0.00000 0.00000 -0.00001 -0.00001 0.01029 D27 -3.08101 -0.00000 0.00000 -0.00001 -0.00001 -3.08101 D28 -0.01049 -0.00000 0.00000 0.00000 0.00000 -0.01048 D29 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D30 1.13829 0.00000 0.00000 0.00002 0.00002 1.13830 D31 -0.97255 0.00000 0.00000 0.00002 0.00002 -0.97253 D32 -3.02179 0.00000 0.00000 0.00002 0.00002 -3.02177 D33 -3.05332 -0.00000 0.00000 0.00001 0.00001 -3.05331 D34 1.11903 0.00000 0.00000 0.00001 0.00001 1.11904 D35 -0.93021 0.00000 0.00000 0.00001 0.00001 -0.93019 D36 -0.96681 -0.00000 0.00000 0.00001 0.00001 -0.96680 D37 -3.07765 0.00000 0.00000 0.00001 0.00001 -3.07764 D38 1.15630 0.00000 0.00000 0.00002 0.00002 1.15631 D39 -0.04753 0.00000 0.00000 0.00000 0.00000 -0.04753 D40 -3.13099 0.00000 0.00000 0.00000 0.00000 -3.13099 D41 1.99401 0.00000 0.00000 0.00000 0.00000 1.99401 D42 -1.08945 0.00000 0.00000 0.00000 0.00000 -1.08944 D43 -2.18344 0.00000 0.00000 0.00000 0.00000 -2.18343 D44 1.01629 0.00000 0.00000 0.00000 0.00000 1.01629 D45 0.10671 0.00000 0.00000 -0.00001 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0.00000 -3.11027 D64 0.09459 -0.00000 0.00000 -0.00000 -0.00000 0.09458 D65 0.09164 0.00000 0.00000 0.00000 0.00000 0.09164 D66 -2.98669 0.00000 0.00000 -0.00000 -0.00000 -2.98669 D67 -0.04002 -0.00000 0.00000 -0.00000 -0.00000 -0.04002 D68 3.03529 0.00000 0.00000 0.00000 0.00000 3.03529 D69 3.05566 0.00000 0.00000 0.00000 0.00000 3.05567 D70 -0.04259 -0.00000 0.00000 -0.00000 -0.00000 -0.04259 D71 0.07943 0.00000 0.00000 0.00000 0.00000 0.07943 D72 -3.11919 -0.00000 0.00000 0.00000 0.00000 -3.11918 D73 -3.07156 0.00000 0.00000 0.00000 0.00000 -3.07156 D74 0.01300 -0.00000 0.00000 0.00000 0.00000 0.01301 D75 0.00590 0.00000 0.00000 0.00000 0.00000 0.00591 D76 3.13673 0.00000 0.00000 0.00000 0.00000 3.13674 D77 -3.12697 0.00000 0.00000 -0.00001 -0.00001 -3.12698 D78 0.00386 -0.00000 0.00000 -0.00001 -0.00001 0.00385 D79 -3.07751 -0.00000 0.00000 -0.00008 -0.00008 -3.07759 D80 0.06399 -0.00000 0.00000 -0.00008 -0.00008 0.06391 D81 0.07540 -0.00000 0.00000 -0.00008 -0.00008 0.07532 D82 -3.06629 -0.00000 0.00000 -0.00008 -0.00008 -3.06637 D83 -3.13895 0.00000 0.00000 -0.00000 -0.00000 -3.13895 D84 0.00829 -0.00000 0.00000 -0.00001 -0.00001 0.00829 D85 0.00274 0.00000 0.00000 -0.00000 -0.00000 0.00274 D86 -3.13320 -0.00000 0.00000 -0.00001 -0.00001 -3.13321 D87 3.13923 0.00000 0.00000 0.00000 0.00000 3.13923 D88 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D89 -0.00245 0.00000 0.00000 0.00000 0.00000 -0.00245 D90 3.14026 -0.00000 0.00000 0.00000 0.00000 3.14026 D91 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13504 0.00000 0.00000 0.00001 0.00001 3.13505 D94 -0.00463 0.00000 0.00000 0.00001 0.00001 -0.00463 D95 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D96 3.14135 0.00000 0.00000 -0.00000 -0.00000 3.14135 D97 3.13866 0.00000 0.00000 0.00000 0.00000 3.13867 D98 -0.00215 0.00000 0.00000 0.00000 0.00000 -0.00215 D99 0.00130 0.00000 0.00000 -0.00000 -0.00000 0.00130 D100 -3.14099 0.00000 0.00000 -0.00000 -0.00000 -3.14099 D101 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D102 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D103 0.00045 -0.00000 0.00000 -0.00000 -0.00000 0.00045 D104 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14091 D105 -3.14043 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D106 0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000349 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-1.850832D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188324 5.347827 7.722862 2 9 0 -0.344096 7.422880 1.453289 3 9 0 2.949998 10.166723 4.809990 4 8 0 2.719537 5.927451 5.037977 5 1 0 1.771478 5.742798 4.994547 6 7 0 5.179232 6.080599 1.628690 7 7 0 4.919243 8.144683 2.520668 8 7 0 4.750545 7.192496 3.465946 9 7 0 1.879740 7.719596 8.749511 10 7 0 -0.096613 9.160471 15.950375 11 6 0 5.173780 7.427138 1.441481 12 6 0 4.904930 5.972082 2.915315 13 6 0 4.413378 7.545213 4.822134 14 6 0 2.912833 7.320032 5.134176 15 6 0 2.012011 8.104081 4.118705 16 6 0 1.196087 7.402866 3.224932 17 6 0 0.435478 8.112342 2.306443 18 6 0 0.408428 9.509748 2.296066 19 6 0 1.248392 10.183490 3.158239 20 6 0 2.047280 9.496752 4.029117 21 6 0 2.560832 7.839700 6.471364 22 6 0 2.201604 7.117188 7.595875 23 6 0 1.753347 5.496159 9.349039 24 6 0 1.635896 6.839035 9.731224 25 6 0 1.266572 7.314691 11.074063 26 6 0 1.078533 6.427622 12.143038 27 6 0 0.727779 6.898029 13.398738 28 6 0 0.560136 8.274460 13.603994 29 6 0 0.748156 9.170794 12.542207 30 6 0 1.098316 8.689880 11.291072 31 6 0 0.197997 8.763491 14.898062 32 1 0 5.368819 7.893654 0.485283 33 1 0 4.809640 5.058651 3.484110 34 1 0 1.179787 6.320346 3.182982 35 1 0 -0.313685 10.013194 1.654323 36 1 0 2.573271 8.916982 6.600305 37 1 0 1.594813 4.613719 9.953845 38 1 0 1.209274 5.359449 12.007179 39 1 0 0.584563 6.206681 14.221884 40 1 0 0.618420 10.235453 12.703575 41 1 0 1.245222 9.375154 10.463904 42 1 0 4.669885 8.593173 4.962553 43 1 0 4.995838 6.929225 5.511914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072944 0.000000 3 F 5.682141 5.444922 0.000000 4 O 2.797634 4.946933 4.251649 0.000000 5 H 2.788094 4.454080 4.581930 0.966851 0.000000 6 N 6.827988 5.686795 5.637957 4.206755 4.801655 7 N 6.507161 5.418768 3.634221 4.011442 4.668785 8 N 5.299917 5.482630 3.727526 2.862973 3.648711 9 N 2.602791 7.633370 4.759591 4.206248 4.244904 10 N 9.351426 14.602944 11.593212 11.724485 11.627572 11 C 7.258941 5.517891 4.878256 4.605122 5.199705 12 C 5.557171 5.638671 5.000656 3.046905 3.767532 13 C 4.265395 5.830750 3.002323 2.352199 3.202822 14 C 3.334037 4.916004 2.865332 1.409219 1.951885 15 C 4.540701 3.622115 2.369006 2.466450 2.529943 16 C 5.043719 2.347612 3.636965 2.790141 2.493680 17 C 6.328713 1.345722 4.100126 4.177554 3.824335 18 C 7.066805 2.373096 3.634695 5.068743 4.830074 19 C 6.715869 3.614394 2.371503 4.879709 4.833777 20 C 5.556728 4.080994 1.368767 3.769567 3.885909 21 C 2.813262 5.813211 2.885593 2.395096 2.683481 22 C 1.773962 6.656230 4.197727 2.868200 2.973359 23 C 1.689869 8.393711 6.621866 4.439007 4.361509 24 C 2.561718 8.531439 6.084317 4.902227 4.863767 25 C 3.993586 9.755267 7.085662 6.361593 6.299706 26 C 4.683541 10.829827 8.441378 7.309238 7.214575 27 C 6.062333 12.004921 9.454587 8.649361 8.547181 28 C 6.767857 12.214027 9.307342 9.140465 9.055343 29 C 6.317852 11.278844 8.101060 8.409464 8.352576 30 C 5.008947 10.023363 6.900305 7.025707 6.984602 31 C 8.192170 13.522315 10.550439 10.565158 10.472824 32 H 8.305379 5.813438 5.451662 5.622426 6.156338 33 H 4.992188 6.022857 5.595411 2.745514 3.461200 34 H 4.751153 2.555315 4.536013 2.442583 1.991339 35 H 8.053128 2.598282 4.542404 6.110880 5.808725 36 H 3.761275 6.102061 2.215627 3.376324 3.646475 37 H 2.422489 9.160251 7.689709 5.211204 5.089270 38 H 4.394774 10.865325 8.828336 7.153550 7.045568 39 H 6.748850 12.859960 10.481458 9.432933 9.314919 40 H 7.152691 11.636405 8.231018 9.040739 8.996811 41 H 4.962068 9.355666 5.958153 6.595525 6.586716 42 H 4.930490 6.230933 2.336096 3.303880 4.065271 43 H 3.907844 6.725401 3.893526 2.531740 3.474446 6 7 8 9 10 6 N 0.000000 7 N 2.263551 0.000000 8 N 2.189885 1.352282 0.000000 9 N 8.017421 6.943901 6.036176 0.000000 10 N 15.570190 14.371766 13.536205 7.604903 0.000000 11 C 1.359501 1.320721 2.081499 8.021441 15.533496 12 C 1.320008 2.208200 1.347753 6.800251 14.321105 13 C 3.595791 2.431462 1.441298 4.676967 12.115561 14 C 4.354445 3.396492 2.485245 3.781214 11.376913 15 C 4.508430 3.317736 2.959164 4.648622 12.064438 16 C 4.490192 3.861110 3.568826 5.575722 12.911126 17 C 5.204856 4.488996 4.561838 6.614625 13.694473 18 C 5.913123 4.718189 5.058879 6.856847 13.668110 19 C 5.884279 4.247162 4.615821 6.142613 12.903270 20 C 5.219317 3.514496 3.596442 5.046629 12.117168 21 C 5.779442 4.611195 3.774422 2.380811 9.932678 22 C 6.748932 5.847994 4.853771 1.340659 8.902499 23 C 8.466524 7.978986 6.817004 2.306314 7.773492 24 C 8.875895 8.029770 7.005690 1.341122 6.860648 25 C 10.297910 9.337636 8.368778 2.437922 5.389212 26 C 11.291044 10.501874 9.453076 3.718489 4.831692 27 C 12.610220 11.724117 10.720528 4.859763 3.508435 28 C 13.021404 11.910448 11.023166 5.061150 2.592651 29 C 12.177380 10.903308 10.114905 4.215567 3.511317 30 C 10.808507 9.582103 8.764333 2.830478 4.833055 31 C 14.425215 13.261710 12.405120 6.459308 1.162649 32 H 2.151857 2.099506 3.123817 8.972258 16.451287 33 H 2.150246 3.234784 2.134741 6.587062 14.010854 34 H 4.297541 4.213123 3.686602 5.782221 13.141608 35 H 6.755597 5.623649 6.073281 7.772605 14.323106 36 H 6.289122 4.769012 4.187910 2.556130 9.726838 37 H 9.181939 8.875340 7.661695 3.343363 7.713122 38 H 11.135243 10.560079 9.426204 4.078262 5.630445 39 H 13.405798 12.627896 11.576591 5.823510 3.489492 40 H 12.677416 11.249888 10.567300 4.853358 3.494077 41 H 10.217218 8.837844 8.125436 2.466299 5.652254 42 H 4.205603 2.495220 2.051398 4.784255 11.990562 43 H 3.979098 3.229668 2.077370 4.562542 11.826792 11 12 13 14 15 11 C 0.000000 12 C 2.088457 0.000000 13 C 3.467127 2.520382 0.000000 14 C 4.331206 3.272425 1.549101 0.000000 15 C 4.197924 3.789795 2.563925 1.567608 0.000000 16 C 4.359280 3.987295 3.594758 2.568909 1.398665 17 C 4.865097 4.992738 4.740678 3.842020 2.402044 18 C 5.270309 5.754744 5.126407 4.372845 2.805244 19 C 5.094449 5.582584 4.443669 3.856694 2.414447 20 C 4.555674 4.672260 3.167933 2.590067 1.395995 21 C 5.683083 4.650621 2.497721 1.477170 2.430248 22 C 6.841525 5.525114 3.573344 2.570400 3.619477 23 C 8.829355 7.179957 5.636245 4.736664 5.850175 24 C 9.032294 7.608864 5.684387 4.795287 5.765603 25 C 10.395458 9.033571 7.003009 6.163802 7.039589 26 C 11.501887 9.999985 8.121936 7.299671 8.250565 27 C 12.768041 11.322903 9.357383 8.558944 9.445783 28 C 13.035735 11.765459 9.617709 8.842168 9.597274 29 C 12.076945 10.963010 8.699189 7.936629 8.584323 30 C 10.733981 9.593228 7.358468 6.563255 7.254022 31 C 14.409157 13.173208 10.989902 10.236570 10.950799 32 H 1.081662 3.132520 4.454498 5.288961 4.951181 33 H 3.148755 1.080261 2.851372 3.381485 4.183788 34 H 4.495530 3.750950 3.826648 2.794635 2.179423 35 H 6.070030 6.719720 6.202507 5.456457 3.889313 36 H 5.966217 5.261960 2.903384 2.194331 2.670985 37 H 9.653220 7.895754 6.547704 5.682474 6.812161 38 H 11.472864 9.833370 8.165091 7.347391 8.390793 39 H 13.634116 12.106160 10.237519 9.447054 10.378437 40 H 12.468869 11.504804 9.151841 8.429698 8.954598 41 H 10.031573 9.052931 6.724245 5.950669 6.516529 42 H 3.743193 3.334148 1.087995 2.176597 2.831181 43 H 4.104631 2.768882 1.092930 2.152748 3.496361 16 17 18 19 20 16 C 0.000000 17 C 1.387625 0.000000 18 C 2.433547 1.397706 0.000000 19 C 2.781915 2.382444 1.379424 0.000000 20 C 2.399083 2.735343 2.385261 1.366844 0.000000 21 C 3.548616 4.683805 4.985481 4.265285 2.995685 22 C 4.494199 5.664593 6.085047 5.477539 4.290443 23 C 6.438226 7.627539 8.225699 7.781521 6.662785 24 C 6.545470 7.628217 7.995059 7.385098 6.304500 25 C 7.849943 8.842970 9.088889 8.419656 7.416343 26 C 8.972043 10.000520 10.339797 9.739714 8.728903 27 C 10.197083 11.162392 11.410188 10.767224 9.812453 28 C 10.434991 11.299402 11.376211 10.641048 9.766466 29 C 9.494095 10.295094 10.257374 9.451701 8.617812 30 C 8.168756 9.027539 9.058601 8.270210 7.368009 31 C 11.794467 12.610680 12.625826 11.871949 11.049501 32 H 5.015799 5.263297 5.522334 5.419037 5.114812 33 H 4.315123 5.463078 6.371372 6.249213 5.255892 34 H 1.083455 2.129217 3.399102 3.863833 3.399712 35 H 3.400005 2.144702 1.089376 2.175051 3.388291 36 H 3.947446 4.863625 4.854317 3.899637 2.687714 37 H 7.294971 8.489239 9.166252 8.793328 7.690977 38 H 9.016850 10.113429 10.591130 10.078524 9.026017 39 H 11.078709 12.067788 12.376042 11.775395 10.810024 40 H 9.909688 10.613266 10.434892 9.566243 8.822332 41 H 7.503003 8.294248 8.211694 7.350249 6.485720 42 H 4.062441 5.021585 5.109822 4.182257 2.926741 43 H 4.460126 5.698393 6.168071 5.493030 4.181491 21 22 23 24 25 21 C 0.000000 22 C 1.384049 0.000000 23 C 3.798056 2.429456 0.000000 24 C 3.533203 2.226457 1.401135 0.000000 25 C 4.809945 3.607088 2.553374 1.471687 0.000000 26 C 6.029848 4.734288 3.021495 2.509335 1.401771 27 C 7.227402 5.991111 4.406483 3.778732 2.422400 28 C 7.420661 6.334918 5.219900 4.268026 2.796562 29 C 6.474005 5.549415 4.970883 3.758564 2.422668 30 C 5.107968 4.164742 3.794788 2.479464 1.402336 31 C 8.800319 7.748980 6.624669 5.698008 4.226564 32 H 6.612176 7.822702 9.868423 10.026682 11.370394 33 H 4.659942 5.286402 6.627951 7.229721 8.674701 34 H 3.876749 4.599206 6.247281 6.584570 7.953956 35 H 6.015880 7.072169 9.158869 8.894520 9.925252 36 H 1.085042 2.090108 4.464285 3.872879 4.928418 37 H 4.844360 3.492216 1.081491 2.236801 2.942427 38 H 6.214788 4.851182 2.716691 2.747935 2.167247 39 H 8.163514 6.880977 5.061178 4.655234 3.406113 40 H 6.953635 6.190205 5.916239 4.626638 3.406796 41 H 4.475357 3.773416 4.067889 2.668585 2.149013 42 H 2.700433 3.899401 6.110561 5.917966 7.111090 43 H 2.771058 3.490841 5.224074 5.394435 6.707720 26 27 28 29 30 26 C 0.000000 27 C 1.386035 0.000000 28 C 2.411211 1.401712 0.000000 29 C 2.791680 2.428892 1.402197 0.000000 30 C 2.417447 2.791108 2.410772 1.385363 0.000000 31 C 3.717766 2.451242 1.430003 2.453288 3.718383 32 H 12.508359 13.758191 13.977447 12.975016 11.646297 33 H 9.527449 10.878638 11.437297 10.744976 9.375948 34 H 8.961271 10.242056 10.620736 9.793185 8.447630 35 H 11.171739 12.195089 12.107081 10.971927 9.829132 36 H 6.257240 7.328076 7.315545 6.221066 4.922434 37 H 2.889525 4.223400 5.272112 5.308802 4.318538 38 H 1.084686 2.129672 3.386516 3.876240 3.408356 39 H 2.148120 1.084455 2.158262 3.410871 3.875549 40 H 3.876272 3.410808 2.158622 1.084606 2.148083 41 H 3.396355 3.875196 3.397210 2.146668 1.084153 42 H 8.315456 9.464826 9.574243 8.553641 7.267435 43 H 7.718076 8.967681 9.325603 8.514251 7.189523 31 32 33 34 35 31 C 0.000000 32 H 15.336955 0.000000 33 H 12.855792 4.164478 0.000000 34 H 12.007330 5.225023 3.854658 0.000000 35 H 13.312408 6.176565 7.358266 4.266659 0.000000 36 H 8.632395 6.801160 5.440473 4.512474 5.830861 37 H 6.604315 10.707696 7.238132 6.994956 10.083589 38 H 4.579016 12.509119 9.257203 8.876410 11.452439 39 H 2.672812 14.643401 11.596079 11.055523 13.162066 40 H 2.675669 13.316792 11.373836 10.309456 11.090725 41 H 4.597017 10.898246 8.947335 7.896073 8.969170 42 H 10.896841 4.585169 3.833819 4.529172 6.147912 43 H 10.699700 5.131885 2.765087 4.511862 7.251407 36 37 38 39 40 36 H 0.000000 37 H 5.542714 0.000000 38 H 6.614439 2.218317 0.000000 39 H 8.330016 4.666293 2.452140 0.000000 40 H 6.542912 6.333897 4.960796 4.305510 0.000000 41 H 4.111087 4.801420 4.302194 4.959648 2.479742 42 H 2.680089 7.085557 8.488790 10.398097 8.890156 43 H 3.317319 6.054692 7.680542 9.790046 9.045049 41 42 43 41 H 0.000000 42 H 6.527226 0.000000 43 H 6.676219 1.782348 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): 0.3150516 0.0583377 0.0552083 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 2801.3847524081 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-83015.chk" B after Tr= 0.000088 -0.000051 0.000030 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 5.33D-15 for 35. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3232 1112. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 35. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 945 574. Error on total polarization charges = 0.00821 SCF Done: E(RAPF) = -1753.54017657 A.U. after 6 cycles NFock= 6 Conv=0.20D-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 0.000000171 -0.000000084 0.000000068 2 9 -0.000001078 -0.000000410 0.000000586 3 9 -0.000000521 0.000000181 -0.000000119 4 8 -0.000000259 -0.000000195 -0.000000111 5 1 -0.000000067 -0.000000077 0.000000149 6 7 -0.000000854 0.000000137 -0.000000621 7 7 -0.000001106 0.000000073 -0.000000660 8 7 -0.000000565 0.000000206 -0.000000304 9 7 0.000000338 -0.000000094 -0.000000084 10 7 0.000001679 -0.000000041 0.000000496 11 6 -0.000001005 0.000000384 -0.000000602 12 6 -0.000000754 0.000000322 -0.000000750 13 6 -0.000000497 0.000000225 -0.000000497 14 6 -0.000000186 0.000000423 -0.000000175 15 6 -0.000000510 -0.000000259 0.000000207 16 6 -0.000000769 -0.000000086 0.000000124 17 6 -0.000001105 -0.000000382 0.000000176 18 6 -0.000001126 -0.000000456 0.000000304 19 6 -0.000001008 0.000000019 0.000000197 20 6 -0.000001273 -0.000000240 -0.000000175 21 6 -0.000000143 -0.000000164 -0.000000120 22 6 0.000000363 0.000000277 0.000000183 23 6 0.000001019 0.000000071 0.000000119 24 6 0.000000460 -0.000000046 0.000000175 25 6 0.000000903 -0.000000021 0.000000233 26 6 0.000001266 -0.000000041 0.000000138 27 6 0.000001419 0.000000095 0.000000432 28 6 0.000001304 -0.000000064 0.000000368 29 6 0.000000946 -0.000000011 0.000000297 30 6 0.000000795 -0.000000069 0.000000176 31 6 0.000001541 -0.000000103 0.000000226 32 1 -0.000001374 0.000000219 -0.000000687 33 1 -0.000000423 0.000000273 -0.000000424 34 1 -0.000000649 -0.000000198 0.000000299 35 1 -0.000001432 -0.000000481 0.000000474 36 1 -0.000000229 0.000000066 -0.000000165 37 1 0.000001038 0.000000014 0.000000183 38 1 0.000001342 0.000000030 0.000000264 39 1 0.000001699 -0.000000003 0.000000341 40 1 0.000000875 -0.000000078 0.000000250 41 1 0.000000504 -0.000000031 0.000000132 42 1 -0.000000488 0.000000260 -0.000000576 43 1 -0.000000240 0.000000362 -0.000000527 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001699 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000285 RMS 0.000000056 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= -3.50D-11 DEPred=-1.85D-11 R= 1.89D+00 Trust test= 1.89D+00 RLast= 1.76D-04 DXMaxT set to 6.31D-02 ITU= 0 0 -1 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 --- 0.00076 0.00330 0.00451 0.00594 0.00952 Eigenvalues --- 0.01181 0.01449 0.01528 0.01715 0.01785 Eigenvalues --- 0.01810 0.01856 0.01892 0.02018 0.02062 Eigenvalues --- 0.02064 0.02126 0.02132 0.02134 0.02169 Eigenvalues --- 0.02172 0.02192 0.02200 0.02206 0.02231 Eigenvalues --- 0.02287 0.02329 0.02404 0.02472 0.02490 Eigenvalues --- 0.02507 0.03710 0.04428 0.04910 0.05518 Eigenvalues --- 0.05659 0.06192 0.06498 0.07187 0.07303 Eigenvalues --- 0.07786 0.08344 0.09442 0.12022 0.12826 Eigenvalues --- 0.15403 0.15597 0.15824 0.15949 0.15975 Eigenvalues --- 0.15993 0.16002 0.16005 0.16015 0.16115 Eigenvalues --- 0.16160 0.16517 0.18879 0.20652 0.22043 Eigenvalues --- 0.22678 0.22953 0.23228 0.23610 0.23674 Eigenvalues --- 0.23902 0.24020 0.24179 0.24718 0.24944 Eigenvalues --- 0.25094 0.25123 0.25420 0.25833 0.26023 Eigenvalues --- 0.27105 0.27952 0.31805 0.32908 0.34279 Eigenvalues --- 0.34459 0.34608 0.34962 0.35187 0.35313 Eigenvalues --- 0.35359 0.35378 0.35450 0.35526 0.35649 Eigenvalues --- 0.35803 0.35887 0.36218 0.36748 0.39423 Eigenvalues --- 0.39837 0.40707 0.41124 0.41725 0.42357 Eigenvalues --- 0.43251 0.43690 0.44557 0.45438 0.45498 Eigenvalues --- 0.46401 0.46551 0.46680 0.47050 0.48538 Eigenvalues --- 0.49372 0.51029 0.51518 0.51775 0.52140 Eigenvalues --- 0.53703 0.54284 0.54502 0.55360 0.56658 Eigenvalues --- 0.59800 0.65653 1.26326 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-4.48927369D-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= 7.57805363D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003365 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35230 0.00000 0.00000 0.00000 0.00000 3.35230 R2 3.19339 -0.00000 0.00000 -0.00000 -0.00000 3.19339 R3 2.54305 -0.00000 0.00000 -0.00000 -0.00000 2.54305 R4 2.58660 0.00000 0.00000 0.00000 0.00000 2.58660 R5 1.82708 -0.00000 0.00000 -0.00000 -0.00000 1.82708 R6 2.66304 0.00000 0.00000 0.00000 0.00000 2.66304 R7 2.56909 0.00000 0.00000 0.00000 0.00000 2.56909 R8 2.49445 0.00000 0.00000 -0.00000 -0.00000 2.49445 R9 2.55544 -0.00000 0.00000 0.00000 0.00000 2.55544 R10 2.49580 -0.00000 0.00000 -0.00000 -0.00000 2.49580 R11 2.54688 0.00000 0.00000 0.00000 0.00000 2.54688 R12 2.72366 0.00000 0.00000 0.00000 0.00000 2.72366 R13 2.53348 -0.00000 0.00000 -0.00000 -0.00000 2.53348 R14 2.53435 0.00000 0.00000 -0.00000 -0.00000 2.53435 R15 2.19709 0.00000 0.00000 0.00000 0.00000 2.19709 R16 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 R17 2.04140 0.00000 0.00000 0.00000 0.00000 2.04140 R18 2.92738 -0.00000 0.00000 -0.00000 -0.00000 2.92738 R19 2.05601 0.00000 0.00000 0.00000 0.00000 2.05601 R20 2.06534 -0.00000 0.00000 -0.00000 -0.00000 2.06534 R21 2.96235 -0.00000 0.00000 -0.00000 -0.00000 2.96235 R22 2.79145 -0.00000 0.00000 0.00000 0.00000 2.79145 R23 2.64309 0.00000 0.00000 0.00000 0.00000 2.64309 R24 2.63805 0.00000 0.00000 0.00000 0.00000 2.63805 R25 2.62223 -0.00000 0.00000 -0.00000 -0.00000 2.62223 R26 2.04743 -0.00000 0.00000 -0.00000 -0.00000 2.04743 R27 2.64128 -0.00000 0.00000 -0.00000 -0.00000 2.64128 R28 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R29 2.05862 -0.00000 0.00000 -0.00000 -0.00000 2.05862 R30 2.58296 0.00000 0.00000 -0.00000 -0.00000 2.58296 R31 2.61547 0.00000 0.00000 -0.00000 -0.00000 2.61547 R32 2.05043 0.00000 0.00000 0.00000 0.00000 2.05043 R33 2.64776 -0.00000 0.00000 -0.00000 -0.00000 2.64776 R34 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04372 R35 2.78109 -0.00000 0.00000 -0.00000 -0.00000 2.78109 R36 2.64896 -0.00000 0.00000 -0.00000 -0.00000 2.64896 R37 2.65003 -0.00000 0.00000 -0.00000 -0.00000 2.65003 R38 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R39 2.04976 -0.00000 0.00000 0.00000 0.00000 2.04976 R40 2.64885 -0.00000 0.00000 -0.00000 -0.00000 2.64885 R41 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 R42 2.64977 -0.00000 0.00000 0.00000 0.00000 2.64977 R43 2.70231 -0.00000 0.00000 -0.00000 -0.00000 2.70231 R44 2.61796 0.00000 0.00000 0.00000 0.00000 2.61796 R45 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R46 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 A1 1.55406 0.00000 0.00000 -0.00000 -0.00000 1.55406 A2 1.90318 -0.00000 0.00000 0.00000 0.00000 1.90318 A3 1.78730 -0.00000 0.00000 -0.00000 -0.00000 1.78730 A4 1.78511 0.00000 0.00000 0.00000 0.00000 1.78511 A5 1.91530 -0.00000 0.00000 -0.00000 -0.00000 1.91530 A6 2.11135 0.00000 0.00000 0.00000 0.00000 2.11135 A7 2.25599 0.00000 0.00000 0.00000 0.00000 2.25599 A8 1.95899 0.00000 0.00000 -0.00000 -0.00000 1.95899 A9 2.01127 -0.00000 0.00000 -0.00000 -0.00000 2.01127 A10 2.15100 -0.00000 0.00000 -0.00000 -0.00000 2.15100 A11 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 A12 1.92579 0.00000 0.00000 0.00000 0.00000 1.92579 A13 2.21563 0.00000 0.00000 0.00000 0.00000 2.21563 A14 2.14177 -0.00000 0.00000 -0.00000 -0.00000 2.14177 A15 1.96120 0.00000 0.00000 0.00000 0.00000 1.96121 A16 1.87759 -0.00000 0.00000 0.00000 0.00000 1.87759 A17 1.90844 0.00000 0.00000 -0.00000 -0.00000 1.90844 A18 1.92025 0.00000 0.00000 0.00000 0.00000 1.92025 A19 1.88301 -0.00000 0.00000 -0.00000 -0.00000 1.88301 A20 1.91322 -0.00000 0.00000 -0.00000 -0.00000 1.91322 A21 1.83668 -0.00000 0.00000 -0.00000 -0.00000 1.83668 A22 1.95111 0.00000 0.00000 0.00000 0.00000 1.95111 A23 1.95709 -0.00000 0.00000 -0.00000 -0.00000 1.95709 A24 1.93205 0.00000 0.00000 0.00000 0.00000 1.93205 A25 1.94124 0.00000 0.00000 0.00000 0.00000 1.94124 A26 1.84783 -0.00000 0.00000 0.00000 0.00000 1.84783 A27 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A28 2.12471 0.00000 0.00000 0.00000 0.00000 2.12471 A29 2.06449 -0.00000 0.00000 -0.00000 -0.00000 2.06449 A30 2.07877 0.00000 0.00000 0.00000 0.00000 2.07877 A31 2.13463 -0.00000 0.00000 -0.00000 -0.00000 2.13463 A32 2.06800 -0.00000 0.00000 0.00000 0.00000 2.06800 A33 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 A34 2.09014 0.00000 0.00000 0.00000 0.00000 2.09014 A35 2.12551 -0.00000 0.00000 -0.00000 -0.00000 2.12551 A36 2.06223 0.00000 0.00000 0.00000 0.00000 2.06223 A37 2.07059 -0.00000 0.00000 -0.00000 -0.00000 2.07059 A38 2.14851 0.00000 0.00000 0.00000 0.00000 2.14851 A39 2.10451 -0.00000 0.00000 -0.00000 -0.00000 2.10451 A40 2.05823 -0.00000 0.00000 -0.00000 -0.00000 2.05822 A41 2.09790 -0.00000 0.00000 -0.00000 -0.00000 2.09790 A42 2.12628 0.00000 0.00000 0.00000 0.00000 2.12628 A43 2.23152 0.00000 0.00000 0.00000 0.00000 2.23152 A44 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 A45 2.00945 0.00000 0.00000 0.00000 0.00000 2.00945 A46 1.96576 -0.00000 0.00000 -0.00000 -0.00000 1.96576 A47 2.19048 -0.00000 0.00000 -0.00000 -0.00000 2.19048 A48 2.12573 0.00000 0.00000 0.00000 0.00000 2.12573 A49 1.94786 0.00000 0.00000 0.00000 0.00000 1.94786 A50 2.09933 -0.00000 0.00000 0.00000 0.00000 2.09933 A51 2.23596 -0.00000 0.00000 -0.00000 -0.00000 2.23596 A52 1.99805 -0.00000 0.00000 0.00000 0.00000 1.99805 A53 2.09594 0.00000 0.00000 0.00000 0.00000 2.09594 A54 2.18914 0.00000 0.00000 -0.00000 -0.00000 2.18914 A55 2.12346 0.00000 0.00000 -0.00000 -0.00000 2.12346 A56 2.08089 -0.00000 0.00000 0.00000 0.00000 2.08089 A57 2.07884 0.00000 0.00000 0.00000 0.00000 2.07884 A58 2.10604 -0.00000 0.00000 -0.00000 -0.00000 2.10604 A59 2.10773 0.00000 0.00000 -0.00000 -0.00000 2.10773 A60 2.06940 0.00000 0.00000 0.00000 0.00000 2.06940 A61 2.09001 0.00000 0.00000 -0.00000 -0.00000 2.09001 A62 2.09986 -0.00000 0.00000 0.00000 0.00000 2.09986 A63 2.09332 0.00000 0.00000 0.00000 0.00000 2.09332 A64 2.09530 0.00000 0.00000 0.00000 0.00000 2.09530 A65 2.09279 -0.00000 0.00000 -0.00000 -0.00000 2.09279 A66 2.09509 0.00000 0.00000 -0.00000 -0.00000 2.09509 A67 2.08961 -0.00000 0.00000 -0.00000 -0.00000 2.08961 A68 2.09299 0.00000 0.00000 0.00000 0.00000 2.09299 A69 2.10059 0.00000 0.00000 0.00000 0.00000 2.10059 A70 2.10656 0.00000 0.00000 -0.00000 -0.00000 2.10656 A71 2.07776 -0.00000 0.00000 -0.00000 -0.00000 2.07776 A72 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A73 3.14104 -0.00000 0.00000 -0.00000 -0.00000 3.14104 A74 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D1 -0.00586 -0.00000 0.00000 -0.00000 -0.00000 -0.00587 D2 3.08322 -0.00000 0.00000 -0.00001 -0.00001 3.08322 D3 0.00002 0.00000 0.00000 0.00000 0.00000 0.00003 D4 3.13368 0.00000 0.00000 -0.00000 -0.00000 3.13368 D5 -2.88767 -0.00000 0.00000 -0.00000 -0.00000 -2.88767 D6 -0.78937 0.00000 0.00000 -0.00000 -0.00000 -0.78937 D7 1.28275 -0.00000 0.00000 -0.00000 -0.00000 1.28275 D8 0.00254 -0.00000 0.00000 -0.00000 -0.00000 0.00254 D9 3.13691 0.00000 0.00000 0.00000 0.00000 3.13691 D10 -0.00479 -0.00000 0.00000 -0.00000 -0.00000 -0.00479 D11 3.13760 0.00000 0.00000 0.00000 0.00000 3.13760 D12 -0.00371 -0.00000 0.00000 -0.00000 -0.00000 -0.00371 D13 -3.11300 -0.00000 0.00000 -0.00000 -0.00000 -3.11300 D14 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D15 -3.13381 0.00000 0.00000 0.00000 0.00000 -3.13381 D16 0.00564 0.00000 0.00000 0.00000 0.00000 0.00565 D17 -3.13670 0.00000 0.00000 0.00000 0.00000 -3.13670 D18 3.11147 0.00000 0.00000 0.00000 0.00000 3.11148 D19 -0.03087 0.00000 0.00000 0.00000 0.00000 -0.03087 D20 1.78450 0.00000 0.00000 0.00000 0.00000 1.78450 D21 -0.33169 -0.00000 0.00000 0.00000 0.00000 -0.33169 D22 -2.40830 0.00000 0.00000 0.00000 0.00000 -2.40830 D23 -1.31783 0.00000 0.00000 0.00000 0.00000 -1.31783 D24 2.84916 -0.00000 0.00000 0.00000 0.00000 2.84916 D25 0.77255 0.00000 0.00000 0.00000 0.00000 0.77255 D26 0.01029 0.00000 0.00000 0.00000 0.00000 0.01030 D27 -3.08101 0.00000 0.00000 0.00000 0.00000 -3.08101 D28 -0.01048 0.00000 0.00000 -0.00000 -0.00000 -0.01048 D29 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D30 1.13830 -0.00000 0.00000 -0.00001 -0.00001 1.13830 D31 -0.97253 -0.00000 0.00000 -0.00001 -0.00001 -0.97254 D32 -3.02177 -0.00000 0.00000 -0.00001 -0.00001 -3.02178 D33 -3.05331 0.00000 0.00000 -0.00001 -0.00001 -3.05331 D34 1.11904 -0.00000 0.00000 -0.00001 -0.00001 1.11904 D35 -0.93019 -0.00000 0.00000 -0.00001 -0.00001 -0.93020 D36 -0.96680 -0.00000 0.00000 -0.00001 -0.00001 -0.96681 D37 -3.07764 -0.00000 0.00000 -0.00001 -0.00001 -3.07764 D38 1.15631 -0.00000 0.00000 -0.00001 -0.00001 1.15630 D39 -0.04753 0.00000 0.00000 -0.00000 -0.00000 -0.04753 D40 -3.13099 0.00000 0.00000 -0.00000 -0.00000 -3.13099 D41 1.99401 -0.00000 0.00000 -0.00000 -0.00000 1.99401 D42 -1.08944 -0.00000 0.00000 -0.00000 -0.00000 -1.08945 D43 -2.18343 0.00000 0.00000 0.00000 0.00000 -2.18343 D44 1.01629 0.00000 0.00000 -0.00000 -0.00000 1.01629 D45 0.10671 -0.00000 0.00000 0.00000 0.00000 0.10671 D46 -3.02533 -0.00000 0.00000 0.00000 0.00000 -3.02533 D47 -1.94464 0.00000 0.00000 0.00000 0.00000 -1.94464 D48 1.20650 0.00000 0.00000 0.00000 0.00000 1.20651 D49 2.23879 -0.00000 0.00000 0.00000 0.00000 2.23879 D50 -0.89325 -0.00000 0.00000 0.00000 0.00000 -0.89325 D51 -3.10837 0.00000 0.00000 0.00000 0.00000 -3.10837 D52 -0.03198 0.00000 0.00000 0.00000 0.00000 -0.03198 D53 -0.02293 0.00000 0.00000 0.00000 0.00000 -0.02292 D54 3.05347 0.00000 0.00000 0.00000 0.00000 3.05347 D55 0.05954 0.00000 0.00000 0.00000 0.00000 0.05954 D56 -3.12444 -0.00000 0.00000 -0.00000 -0.00000 -3.12445 D57 -3.02482 0.00000 0.00000 0.00000 0.00000 -3.02482 D58 0.07438 -0.00000 0.00000 -0.00000 -0.00000 0.07438 D59 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D60 -0.05974 -0.00000 0.00000 -0.00000 -0.00000 -0.05974 D61 0.06246 -0.00000 0.00000 -0.00000 -0.00000 0.06246 D62 -3.13864 -0.00000 0.00000 -0.00000 -0.00000 -3.13864 D63 -3.11027 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0.00005 0.00005 0.07537 D82 -3.06637 0.00000 0.00000 0.00005 0.00005 -3.06632 D83 -3.13895 -0.00000 0.00000 0.00000 0.00000 -3.13895 D84 0.00829 0.00000 0.00000 0.00000 0.00000 0.00829 D85 0.00274 -0.00000 0.00000 0.00000 0.00000 0.00274 D86 -3.13321 0.00000 0.00000 0.00001 0.00001 -3.13320 D87 3.13923 -0.00000 0.00000 -0.00000 -0.00000 3.13923 D88 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D89 -0.00245 -0.00000 0.00000 -0.00000 -0.00000 -0.00245 D90 3.14026 0.00000 0.00000 -0.00000 -0.00000 3.14026 D91 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00102 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13505 -0.00000 0.00000 -0.00000 -0.00000 3.13505 D94 -0.00463 -0.00000 0.00000 -0.00000 -0.00000 -0.00463 D95 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D96 3.14135 -0.00000 0.00000 0.00000 0.00000 3.14135 D97 3.13867 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D98 -0.00215 0.00000 0.00000 -0.00000 -0.00000 -0.00215 D99 0.00130 -0.00000 0.00000 0.00000 0.00000 0.00130 D100 -3.14099 -0.00000 0.00000 0.00000 0.00000 -3.14099 D101 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D102 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D103 0.00045 0.00000 0.00000 0.00000 0.00000 0.00045 D104 3.14091 -0.00000 0.00000 0.00000 0.00000 3.14091 D105 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14043 D106 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 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 0.000034 0.000004 NO Predicted change in Energy=-9.041275D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188307 5.347830 7.722855 2 9 0 -0.344095 7.422909 1.453280 3 9 0 2.950009 10.166727 4.809992 4 8 0 2.719523 5.927456 5.037973 5 1 0 1.771463 5.742809 4.994541 6 7 0 5.179236 6.080570 1.628705 7 7 0 4.919253 8.144661 2.520668 8 7 0 4.750545 7.192481 3.465951 9 7 0 1.879733 7.719599 8.749508 10 7 0 -0.096605 9.160460 15.950380 11 6 0 5.173793 7.427108 1.441487 12 6 0 4.904925 5.972063 2.915329 13 6 0 4.413374 7.545209 4.822136 14 6 0 2.912827 7.320036 5.134174 15 6 0 2.012011 8.104092 4.118702 16 6 0 1.196085 7.402884 3.224926 17 6 0 0.435483 8.112366 2.306436 18 6 0 0.408440 9.509772 2.296061 19 6 0 1.248406 10.183508 3.158237 20 6 0 2.047287 9.496763 4.029117 21 6 0 2.560825 7.839704 6.471362 22 6 0 2.201594 7.117192 7.595872 23 6 0 1.753339 5.496161 9.349034 24 6 0 1.635891 6.839037 9.731222 25 6 0 1.266571 7.314691 11.074062 26 6 0 1.078590 6.427624 12.143050 27 6 0 0.727839 6.898029 13.398751 28 6 0 0.560140 8.274454 13.603996 29 6 0 0.748101 9.170786 12.542197 30 6 0 1.098260 8.689874 11.291060 31 6 0 0.198003 8.763482 14.898065 32 1 0 5.368840 7.893616 0.485288 33 1 0 4.809626 5.058636 3.484129 34 1 0 1.179777 6.320364 3.182974 35 1 0 -0.313669 10.013222 1.654317 36 1 0 2.573268 8.916986 6.600304 37 1 0 1.594802 4.613722 9.953840 38 1 0 1.209380 5.359456 12.007199 39 1 0 0.584669 6.206683 14.221907 40 1 0 0.618322 10.235441 12.703556 41 1 0 1.245121 9.375147 10.463883 42 1 0 4.669886 8.593168 4.962549 43 1 0 4.995827 6.929222 5.511922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072948 0.000000 3 F 5.682142 5.444922 0.000000 4 O 2.797633 4.946934 4.251649 0.000000 5 H 2.788094 4.454082 4.581930 0.966850 0.000000 6 N 6.827974 5.686812 5.637972 4.206749 4.801651 7 N 6.507156 5.418770 3.634237 4.011437 4.668782 8 N 5.299909 5.482635 3.727535 2.862969 3.648708 9 N 2.602791 7.633373 4.759592 4.206248 4.244903 10 N 9.351425 14.602954 11.593217 11.724484 11.627572 11 C 7.258933 5.517902 4.878274 4.605117 5.199702 12 C 5.557157 5.638683 5.000666 3.046898 3.767528 13 C 4.265392 5.830751 3.002323 2.352199 3.202821 14 C 3.334036 4.916004 2.865332 1.409220 1.951885 15 C 4.540703 3.622115 2.369006 2.466450 2.529944 16 C 5.043721 2.347612 3.636965 2.790142 2.493682 17 C 6.328716 1.345722 4.100126 4.177555 3.824337 18 C 7.066808 2.373096 3.634695 5.068744 4.830076 19 C 6.715872 3.614394 2.371503 4.879710 4.833778 20 C 5.556729 4.080994 1.368768 3.769568 3.885910 21 C 2.813262 5.813211 2.885594 2.395096 2.683480 22 C 1.773963 6.656232 4.197727 2.868200 2.973359 23 C 1.689869 8.393719 6.621867 4.439006 4.361511 24 C 2.561718 8.531446 6.084318 4.902226 4.863768 25 C 3.993585 9.755275 7.085665 6.361592 6.299706 26 C 4.683540 10.829857 8.441377 7.309237 7.214584 27 C 6.062332 12.004950 9.454587 8.649360 8.547188 28 C 6.767856 12.214036 9.307346 9.140464 9.055344 29 C 6.317851 11.278832 8.101068 8.409463 8.352569 30 C 5.008947 10.023348 6.900313 7.025706 6.984594 31 C 8.192169 13.522325 10.550444 10.565157 10.472824 32 H 8.305372 5.813450 5.451683 5.622420 6.156335 33 H 4.992169 6.022871 5.595416 2.745507 3.461196 34 H 4.751155 2.555315 4.536013 2.442583 1.991340 35 H 8.053131 2.598281 4.542404 6.110881 5.808726 36 H 3.761275 6.102059 2.215627 3.376323 3.646473 37 H 2.422490 9.160260 7.689709 5.211204 5.089272 38 H 4.394773 10.865372 8.828331 7.153549 7.045584 39 H 6.748849 12.860002 10.481457 9.432933 9.314931 40 H 7.152690 11.636378 8.231029 9.040738 8.996799 41 H 4.962067 9.355629 5.958165 6.595523 6.586700 42 H 4.930491 6.230929 2.336095 3.303880 4.065271 43 H 3.907838 6.725404 3.893523 2.531743 3.474447 6 7 8 9 10 6 N 0.000000 7 N 2.263551 0.000000 8 N 2.189885 1.352282 0.000000 9 N 8.017417 6.943905 6.036174 0.000000 10 N 15.570184 14.371773 13.536203 7.604903 0.000000 11 C 1.359501 1.320721 2.081500 8.021443 15.533499 12 C 1.320008 2.208199 1.347753 6.800244 14.321095 13 C 3.595791 2.431463 1.441298 4.676965 12.115559 14 C 4.354446 3.396493 2.485245 3.781214 11.376914 15 C 4.508441 3.317743 2.959170 4.648623 12.064443 16 C 4.490204 3.861113 3.568830 5.575724 12.911132 17 C 5.204874 4.489002 4.561844 6.614628 13.694482 18 C 5.913145 4.718200 5.058888 6.856850 13.668120 19 C 5.884301 4.247177 4.615832 6.142616 12.903279 20 C 5.219335 3.514511 3.596452 5.046631 12.117174 21 C 5.779443 4.611200 3.774422 2.380811 9.932680 22 C 6.748927 5.847995 4.853768 1.340659 8.902499 23 C 8.466510 7.978981 6.816994 2.306314 7.773491 24 C 8.875886 8.029770 7.005684 1.341122 6.860647 25 C 10.297901 9.337638 8.368773 2.437922 5.389211 26 C 11.291022 10.501863 9.453058 3.718488 4.831692 27 C 12.610201 11.724109 10.720512 4.859763 3.508435 28 C 13.021397 11.910452 11.023163 5.061150 2.592651 29 C 12.177385 10.903324 10.114914 4.215569 3.511317 30 C 10.808512 9.582120 8.764342 2.830480 4.833055 31 C 14.425208 13.261716 12.405117 6.459308 1.162649 32 H 2.151857 2.099506 3.123817 8.972263 16.451294 33 H 2.150246 3.234783 2.134740 6.587050 14.010835 34 H 4.297549 4.213121 3.686603 5.782223 13.141612 35 H 6.755621 5.623660 6.073290 7.772609 14.323119 36 H 6.289128 4.769021 4.187914 2.556131 9.726841 37 H 9.181922 8.875334 7.661685 3.343363 7.713118 38 H 11.135210 10.560056 9.426173 4.078259 5.630445 39 H 13.405771 12.627881 11.576567 5.823509 3.489492 40 H 12.677430 11.249914 10.567318 4.853361 3.494077 41 H 10.217234 8.837873 8.125458 2.466303 5.652254 42 H 4.205604 2.495220 2.051398 4.784260 11.990567 43 H 3.979098 3.229667 2.077370 4.562533 11.826779 11 12 13 14 15 11 C 0.000000 12 C 2.088457 0.000000 13 C 3.467127 2.520382 0.000000 14 C 4.331208 3.272425 1.549101 0.000000 15 C 4.197935 3.789803 2.563926 1.567608 0.000000 16 C 4.359289 3.987304 3.594758 2.568909 1.398665 17 C 4.865111 4.992751 4.740678 3.842020 2.402044 18 C 5.270329 5.754759 5.126407 4.372845 2.805244 19 C 5.094472 5.582599 4.443670 3.856694 2.414448 20 C 4.555693 4.672272 3.167935 2.590067 1.395995 21 C 5.683087 4.650620 2.497721 1.477170 2.430248 22 C 6.841525 5.525107 3.573343 2.570400 3.619478 23 C 8.829346 7.179940 5.636239 4.736664 5.850178 24 C 9.032291 7.608852 5.684383 4.795287 5.765605 25 C 10.395456 9.033559 7.003005 6.163802 7.039592 26 C 11.501873 9.999960 8.121918 7.299669 8.250574 27 C 12.768030 11.322880 9.357368 8.558943 9.445792 28 C 13.035736 11.765448 9.617707 8.842168 9.597278 29 C 12.076958 10.963011 8.699199 7.936631 8.584321 30 C 10.733994 9.593231 7.358479 6.563258 7.254019 31 C 14.409159 13.173197 10.989900 10.236571 10.950803 32 H 1.081662 3.132520 4.454499 5.288964 4.951192 33 H 3.148755 1.080261 2.851372 3.381483 4.183794 34 H 4.495533 3.750957 3.826649 2.794635 2.179423 35 H 6.070051 6.719735 6.202507 5.456457 3.889313 36 H 5.966226 5.261962 2.903385 2.194331 2.670984 37 H 9.653210 7.895736 6.547698 5.682474 6.812164 38 H 11.472838 9.833333 8.165061 7.347386 8.390805 39 H 13.634098 12.106130 10.237496 9.447051 10.378450 40 H 12.468891 11.504814 9.151860 8.429702 8.954593 41 H 10.031597 9.052945 6.724270 5.950674 6.516519 42 H 3.743193 3.334148 1.087995 2.176597 2.831179 43 H 4.104631 2.768883 1.092930 2.152747 3.496361 16 17 18 19 20 16 C 0.000000 17 C 1.387625 0.000000 18 C 2.433546 1.397706 0.000000 19 C 2.781916 2.382444 1.379424 0.000000 20 C 2.399083 2.735342 2.385261 1.366844 0.000000 21 C 3.548616 4.683805 4.985481 4.265285 2.995685 22 C 4.494200 5.664596 6.085049 5.477541 4.290444 23 C 6.438232 7.627546 8.225707 7.781526 6.662788 24 C 6.545475 7.628223 7.995065 7.385103 6.304503 25 C 7.849948 8.842977 9.088897 8.419663 7.416347 26 C 8.972061 10.000545 10.339822 9.739731 8.728912 27 C 10.197100 11.162416 11.410212 10.767241 9.812462 28 C 10.434997 11.299410 11.376221 10.641056 9.766471 29 C 9.494088 10.295085 10.257367 9.451699 8.617812 30 C 8.168748 9.027528 9.058592 8.270205 7.368008 31 C 11.794473 12.610689 12.625836 11.871958 11.049507 32 H 5.015807 5.263312 5.522357 5.419063 5.114833 33 H 4.315132 5.463090 6.371385 6.249225 5.255901 34 H 1.083455 2.129217 3.399102 3.863833 3.399712 35 H 3.400005 2.144701 1.089376 2.175051 3.388291 36 H 3.947444 4.863624 4.854315 3.899636 2.687713 37 H 7.294977 8.489247 9.166260 8.793334 7.690980 38 H 9.016878 10.113467 10.591167 10.078547 9.026028 39 H 11.078733 12.067822 12.376076 11.775418 10.810035 40 H 9.909673 10.613245 10.434874 9.566233 8.822329 41 H 7.502981 8.294219 8.211666 7.350232 6.485713 42 H 4.062438 5.021581 5.109817 4.182254 2.926739 43 H 4.460129 5.698395 6.168072 5.493030 4.181491 21 22 23 24 25 21 C 0.000000 22 C 1.384049 0.000000 23 C 3.798056 2.429456 0.000000 24 C 3.533203 2.226457 1.401135 0.000000 25 C 4.809946 3.607087 2.553373 1.471687 0.000000 26 C 6.029845 4.734287 3.021495 2.509334 1.401771 27 C 7.227400 5.991110 4.406483 3.778731 2.422400 28 C 7.420662 6.334918 5.219898 4.268026 2.796562 29 C 6.474008 5.549416 4.970881 3.758564 2.422668 30 C 5.107972 4.164744 3.794786 2.479463 1.402336 31 C 8.800320 7.748980 6.624667 5.698007 4.226564 32 H 6.612181 7.822703 9.868416 10.026682 11.370396 33 H 4.659937 5.286390 6.627928 7.229702 8.674682 34 H 3.876749 4.599207 6.247286 6.584573 7.953960 35 H 6.015880 7.072171 9.158877 8.894527 9.925261 36 H 1.085042 2.090109 4.464286 3.872879 4.928419 37 H 4.844359 3.492217 1.081491 2.236801 2.942425 38 H 6.214783 4.851178 2.716692 2.747934 2.167247 39 H 8.163511 6.880975 5.061178 4.655233 3.406113 40 H 6.953640 6.190207 5.916237 4.626638 3.406796 41 H 4.475364 3.773418 4.067887 2.668585 2.149013 42 H 2.700437 3.899405 6.110561 5.917968 7.111093 43 H 2.771053 3.490833 5.224062 5.394423 6.707707 26 27 28 29 30 26 C 0.000000 27 C 1.386035 0.000000 28 C 2.411211 1.401712 0.000000 29 C 2.791680 2.428892 1.402197 0.000000 30 C 2.417447 2.791108 2.410772 1.385363 0.000000 31 C 3.717766 2.451242 1.430002 2.453288 3.718383 32 H 12.508349 13.758184 13.977451 12.975032 11.646313 33 H 9.527417 10.878607 11.437278 10.744969 9.375943 34 H 8.961289 10.242072 10.620740 9.793176 8.447620 35 H 11.171768 12.195117 12.107092 10.971918 9.829120 36 H 6.257237 7.328075 7.315547 6.221072 4.922440 37 H 2.889525 4.223399 5.272109 5.308797 4.318533 38 H 1.084686 2.129673 3.386516 3.876240 3.408356 39 H 2.148121 1.084455 2.158262 3.410871 3.875549 40 H 3.876273 3.410808 2.158622 1.084606 2.148084 41 H 3.396355 3.875196 3.397210 2.146668 1.084153 42 H 8.315442 9.464816 9.574247 8.553660 7.267456 43 H 7.718044 8.967651 9.325591 8.514256 7.189532 31 32 33 34 35 31 C 0.000000 32 H 15.336962 0.000000 33 H 12.855773 4.164478 0.000000 34 H 12.007334 5.225025 3.854667 0.000000 35 H 13.312420 6.176590 7.358280 4.266659 0.000000 36 H 8.632398 6.801172 5.440470 4.512472 5.830859 37 H 6.604311 10.707687 7.238108 6.994962 10.083598 38 H 4.579016 12.509097 9.257159 8.876438 11.452483 39 H 2.672812 14.643386 11.596041 11.055547 13.162107 40 H 2.675669 13.316818 11.373837 10.309439 11.090701 41 H 4.597017 10.898273 8.947342 7.896049 8.969136 42 H 10.896845 4.585169 3.833819 4.529170 6.147907 43 H 10.699688 5.131885 2.765087 4.511866 7.251408 36 37 38 39 40 36 H 0.000000 37 H 5.542714 0.000000 38 H 6.614433 2.218322 0.000000 39 H 8.330012 4.666293 2.452140 0.000000 40 H 6.542921 6.333892 4.960796 4.305510 0.000000 41 H 4.111098 4.801415 4.302194 4.959648 2.479742 42 H 2.680095 7.085557 8.488762 10.398078 8.890187 43 H 3.317315 6.054680 7.680493 9.790007 9.045067 41 42 43 41 H 0.000000 42 H 6.527264 0.000000 43 H 6.676246 1.782348 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): 0.3150510 0.0583377 0.0552083 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 2801.3842661868 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-83015.chk" B after Tr= -0.000050 0.000029 -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= 37192323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 35. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2116 386. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 35. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 2558 1770. Error on total polarization charges = 0.00821 SCF Done: E(RAPF) = -1753.54017657 A.U. after 5 cycles NFock= 5 Conv=0.45D-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 0.000000546 -0.000000015 0.000000102 2 9 -0.000001085 -0.000000438 0.000000526 3 9 -0.000000735 0.000000072 -0.000000153 4 8 -0.000000227 -0.000000017 -0.000000099 5 1 -0.000000139 -0.000000080 0.000000125 6 7 -0.000000954 0.000000186 -0.000000523 7 7 -0.000000888 0.000000325 -0.000000596 8 7 -0.000000774 0.000000202 -0.000000645 9 7 0.000000409 -0.000000039 -0.000000016 10 7 0.000001684 -0.000000053 0.000000449 11 6 -0.000001167 0.000000323 -0.000000555 12 6 -0.000000544 0.000000165 -0.000000544 13 6 -0.000000466 0.000000154 -0.000000448 14 6 -0.000000279 0.000000138 -0.000000171 15 6 -0.000000616 -0.000000163 0.000000101 16 6 -0.000000723 -0.000000187 0.000000198 17 6 -0.000001069 -0.000000380 0.000000319 18 6 -0.000001220 -0.000000338 0.000000362 19 6 -0.000001042 -0.000000127 0.000000181 20 6 -0.000000874 -0.000000133 -0.000000207 21 6 -0.000000175 0.000000038 -0.000000108 22 6 0.000000100 0.000000117 0.000000040 23 6 0.000000685 0.000000040 0.000000066 24 6 0.000000764 -0.000000005 0.000000202 25 6 0.000000881 -0.000000016 0.000000190 26 6 0.000001242 -0.000000018 0.000000227 27 6 0.000001416 -0.000000008 0.000000338 28 6 0.000001306 -0.000000038 0.000000330 29 6 0.000000990 -0.000000023 0.000000256 30 6 0.000000772 -0.000000022 0.000000198 31 6 0.000001522 -0.000000058 0.000000353 32 1 -0.000001378 0.000000242 -0.000000675 33 1 -0.000000407 0.000000264 -0.000000490 34 1 -0.000000624 -0.000000225 0.000000262 35 1 -0.000001403 -0.000000440 0.000000443 36 1 -0.000000219 0.000000040 -0.000000116 37 1 0.000000989 0.000000002 0.000000189 38 1 0.000001330 0.000000011 0.000000257 39 1 0.000001690 -0.000000018 0.000000356 40 1 0.000000884 -0.000000055 0.000000254 41 1 0.000000527 -0.000000027 0.000000152 42 1 -0.000000552 0.000000261 -0.000000559 43 1 -0.000000176 0.000000339 -0.000000569 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001690 RMS 0.000000584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000100 RMS 0.000000026 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 29 DE= -3.68D-11 DEPred=-9.04D-12 R= 4.07D+00 Trust test= 4.07D+00 RLast= 1.02D-04 DXMaxT set to 6.31D-02 ITU= 0 0 0 -1 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 --- 0.00065 0.00338 0.00447 0.00576 0.00966 Eigenvalues --- 0.01177 0.01471 0.01529 0.01716 0.01785 Eigenvalues --- 0.01808 0.01843 0.01905 0.02016 0.02062 Eigenvalues --- 0.02064 0.02127 0.02131 0.02135 0.02167 Eigenvalues --- 0.02169 0.02172 0.02200 0.02207 0.02217 Eigenvalues --- 0.02287 0.02324 0.02412 0.02472 0.02489 Eigenvalues --- 0.02507 0.03676 0.04491 0.04900 0.05516 Eigenvalues --- 0.05692 0.06220 0.06502 0.07176 0.07301 Eigenvalues --- 0.07805 0.08344 0.09450 0.12002 0.12795 Eigenvalues --- 0.15424 0.15614 0.15839 0.15952 0.15969 Eigenvalues --- 0.15993 0.16002 0.16005 0.16014 0.16119 Eigenvalues --- 0.16168 0.16458 0.18796 0.20655 0.22042 Eigenvalues --- 0.22672 0.22962 0.23278 0.23588 0.23712 Eigenvalues --- 0.23901 0.24022 0.24259 0.24743 0.24941 Eigenvalues --- 0.25110 0.25116 0.25434 0.25833 0.25990 Eigenvalues --- 0.27162 0.27991 0.31760 0.32913 0.34275 Eigenvalues --- 0.34466 0.34619 0.34962 0.35191 0.35312 Eigenvalues --- 0.35358 0.35373 0.35450 0.35527 0.35662 Eigenvalues --- 0.35806 0.35890 0.36260 0.36786 0.39546 Eigenvalues --- 0.39978 0.40632 0.41139 0.41713 0.42358 Eigenvalues --- 0.43195 0.43895 0.44595 0.45448 0.45561 Eigenvalues --- 0.46424 0.46534 0.46692 0.47025 0.48607 Eigenvalues --- 0.49372 0.50873 0.51546 0.51800 0.52134 Eigenvalues --- 0.53698 0.54205 0.54486 0.55325 0.56678 Eigenvalues --- 0.59816 0.65813 1.26314 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-1.08704656D-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= 6.45239196D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003651 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35230 0.00000 0.00000 -0.00000 -0.00000 3.35230 R2 3.19339 -0.00000 0.00000 -0.00000 -0.00000 3.19339 R3 2.54305 -0.00000 0.00000 0.00000 0.00000 2.54305 R4 2.58660 0.00000 0.00000 -0.00000 -0.00000 2.58660 R5 1.82708 -0.00000 0.00000 -0.00000 -0.00000 1.82708 R6 2.66304 0.00000 0.00000 -0.00000 -0.00000 2.66304 R7 2.56909 0.00000 0.00000 0.00000 0.00000 2.56909 R8 2.49445 -0.00000 0.00000 -0.00000 -0.00000 2.49445 R9 2.55544 0.00000 0.00000 -0.00000 -0.00000 2.55544 R10 2.49580 -0.00000 0.00000 -0.00000 -0.00000 2.49580 R11 2.54688 0.00000 0.00000 -0.00000 -0.00000 2.54688 R12 2.72366 -0.00000 0.00000 -0.00000 -0.00000 2.72366 R13 2.53348 -0.00000 0.00000 -0.00000 -0.00000 2.53348 R14 2.53435 0.00000 0.00000 0.00000 0.00000 2.53435 R15 2.19709 0.00000 0.00000 0.00000 0.00000 2.19709 R16 2.04404 0.00000 0.00000 -0.00000 -0.00000 2.04404 R17 2.04140 -0.00000 0.00000 -0.00000 -0.00000 2.04140 R18 2.92738 -0.00000 0.00000 -0.00000 -0.00000 2.92738 R19 2.05601 -0.00000 0.00000 -0.00000 -0.00000 2.05601 R20 2.06534 0.00000 0.00000 -0.00000 -0.00000 2.06534 R21 2.96235 -0.00000 0.00000 0.00000 0.00000 2.96235 R22 2.79145 0.00000 0.00000 0.00000 0.00000 2.79145 R23 2.64309 -0.00000 0.00000 -0.00000 -0.00000 2.64309 R24 2.63805 0.00000 0.00000 -0.00000 -0.00000 2.63805 R25 2.62223 -0.00000 0.00000 0.00000 0.00000 2.62223 R26 2.04743 0.00000 0.00000 0.00000 0.00000 2.04743 R27 2.64128 0.00000 0.00000 0.00000 0.00000 2.64128 R28 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R29 2.05862 0.00000 0.00000 0.00000 0.00000 2.05862 R30 2.58296 -0.00000 0.00000 0.00000 0.00000 2.58296 R31 2.61547 -0.00000 0.00000 0.00000 0.00000 2.61547 R32 2.05043 -0.00000 0.00000 -0.00000 -0.00000 2.05043 R33 2.64776 -0.00000 0.00000 0.00000 0.00000 2.64776 R34 2.04372 0.00000 0.00000 0.00000 0.00000 2.04372 R35 2.78109 -0.00000 0.00000 0.00000 0.00000 2.78109 R36 2.64896 -0.00000 0.00000 0.00000 0.00000 2.64896 R37 2.65003 0.00000 0.00000 0.00000 0.00000 2.65003 R38 2.61923 0.00000 0.00000 -0.00000 -0.00000 2.61923 R39 2.04976 -0.00000 0.00000 -0.00000 -0.00000 2.04976 R40 2.64885 -0.00000 0.00000 0.00000 0.00000 2.64885 R41 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 R42 2.64977 0.00000 0.00000 -0.00000 -0.00000 2.64977 R43 2.70231 -0.00000 0.00000 -0.00000 -0.00000 2.70231 R44 2.61796 -0.00000 0.00000 -0.00000 -0.00000 2.61796 R45 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R46 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 A1 1.55406 -0.00000 0.00000 0.00000 0.00000 1.55406 A2 1.90318 -0.00000 0.00000 -0.00000 -0.00000 1.90318 A3 1.78730 0.00000 0.00000 0.00000 0.00000 1.78730 A4 1.78511 -0.00000 0.00000 -0.00000 -0.00000 1.78511 A5 1.91530 0.00000 0.00000 0.00000 0.00000 1.91530 A6 2.11135 -0.00000 0.00000 -0.00000 -0.00000 2.11135 A7 2.25599 0.00000 0.00000 -0.00000 -0.00000 2.25599 A8 1.95899 0.00000 0.00000 0.00000 0.00000 1.95899 A9 2.01127 0.00000 0.00000 0.00000 0.00000 2.01127 A10 2.15100 -0.00000 0.00000 0.00000 0.00000 2.15100 A11 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A12 1.92579 -0.00000 0.00000 -0.00000 -0.00000 1.92579 A13 2.21563 0.00000 0.00000 0.00000 0.00000 2.21563 A14 2.14177 0.00000 0.00000 0.00000 0.00000 2.14177 A15 1.96121 -0.00000 0.00000 -0.00000 -0.00000 1.96120 A16 1.87759 -0.00000 0.00000 -0.00000 -0.00000 1.87759 A17 1.90844 0.00000 0.00000 0.00000 0.00000 1.90844 A18 1.92025 -0.00000 0.00000 -0.00000 -0.00000 1.92025 A19 1.88301 0.00000 0.00000 0.00000 0.00000 1.88301 A20 1.91322 -0.00000 0.00000 0.00000 0.00000 1.91322 A21 1.83668 0.00000 0.00000 0.00000 0.00000 1.83668 A22 1.95111 -0.00000 0.00000 -0.00000 -0.00000 1.95111 A23 1.95709 0.00000 0.00000 0.00000 0.00000 1.95709 A24 1.93205 -0.00000 0.00000 -0.00000 -0.00000 1.93205 A25 1.94124 0.00000 0.00000 0.00000 0.00000 1.94124 A26 1.84783 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2.04219 A45 2.00945 -0.00000 0.00000 -0.00000 -0.00000 2.00945 A46 1.96576 -0.00000 0.00000 -0.00000 -0.00000 1.96576 A47 2.19048 -0.00000 0.00000 0.00000 0.00000 2.19048 A48 2.12573 0.00000 0.00000 -0.00000 -0.00000 2.12573 A49 1.94786 0.00000 0.00000 0.00000 0.00000 1.94786 A50 2.09933 -0.00000 0.00000 -0.00000 -0.00000 2.09933 A51 2.23596 -0.00000 0.00000 0.00000 0.00000 2.23596 A52 1.99805 -0.00000 0.00000 -0.00000 -0.00000 1.99805 A53 2.09594 0.00000 0.00000 -0.00000 -0.00000 2.09594 A54 2.18914 0.00000 0.00000 0.00000 0.00000 2.18914 A55 2.12346 -0.00000 0.00000 0.00000 0.00000 2.12346 A56 2.08089 0.00000 0.00000 -0.00000 -0.00000 2.08089 A57 2.07884 -0.00000 0.00000 -0.00000 -0.00000 2.07884 A58 2.10604 -0.00000 0.00000 0.00000 0.00000 2.10604 A59 2.10773 0.00000 0.00000 0.00000 0.00000 2.10773 A60 2.06940 -0.00000 0.00000 -0.00000 -0.00000 2.06940 A61 2.09001 0.00000 0.00000 0.00000 0.00000 2.09001 A62 2.09986 -0.00000 0.00000 -0.00000 -0.00000 2.09985 A63 2.09332 0.00000 0.00000 0.00000 0.00000 2.09332 A64 2.09530 -0.00000 0.00000 -0.00000 -0.00000 2.09530 A65 2.09279 -0.00000 0.00000 0.00000 0.00000 2.09279 A66 2.09509 0.00000 0.00000 0.00000 0.00000 2.09509 A67 2.08961 -0.00000 0.00000 0.00000 0.00000 2.08961 A68 2.09299 0.00000 0.00000 0.00000 0.00000 2.09299 A69 2.10059 -0.00000 0.00000 -0.00000 -0.00000 2.10059 A70 2.10656 0.00000 0.00000 0.00000 0.00000 2.10656 A71 2.07776 -0.00000 0.00000 -0.00000 -0.00000 2.07776 A72 2.09887 -0.00000 0.00000 -0.00000 -0.00000 2.09887 A73 3.14104 -0.00000 0.00000 -0.00000 -0.00000 3.14103 A74 3.14140 0.00000 0.00000 -0.00000 -0.00000 3.14140 D1 -0.00587 0.00000 0.00000 0.00000 0.00000 -0.00587 D2 3.08322 0.00000 0.00000 0.00000 0.00000 3.08322 D3 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D4 3.13368 -0.00000 0.00000 0.00000 0.00000 3.13368 D5 -2.88767 0.00000 0.00000 0.00000 0.00000 -2.88766 D6 -0.78937 0.00000 0.00000 0.00000 0.00000 -0.78937 D7 1.28275 -0.00000 0.00000 0.00000 0.00000 1.28275 D8 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0.00000 -0.00000 -0.00000 0.01029 D27 -3.08101 -0.00000 0.00000 -0.00000 -0.00000 -3.08101 D28 -0.01048 -0.00000 0.00000 0.00000 0.00000 -0.01048 D29 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D30 1.13830 0.00000 0.00000 0.00000 0.00000 1.13830 D31 -0.97254 0.00000 0.00000 0.00000 0.00000 -0.97253 D32 -3.02178 0.00000 0.00000 0.00001 0.00001 -3.02177 D33 -3.05331 -0.00000 0.00000 0.00000 0.00000 -3.05331 D34 1.11904 0.00000 0.00000 0.00000 0.00000 1.11904 D35 -0.93020 0.00000 0.00000 0.00000 0.00000 -0.93020 D36 -0.96681 -0.00000 0.00000 0.00000 0.00000 -0.96680 D37 -3.07764 0.00000 0.00000 0.00000 0.00000 -3.07764 D38 1.15630 0.00000 0.00000 0.00000 0.00000 1.15631 D39 -0.04753 0.00000 0.00000 0.00000 0.00000 -0.04753 D40 -3.13099 0.00000 0.00000 0.00000 0.00000 -3.13099 D41 1.99401 0.00000 0.00000 0.00000 0.00000 1.99401 D42 -1.08945 0.00000 0.00000 0.00000 0.00000 -1.08944 D43 -2.18343 0.00000 0.00000 0.00000 0.00000 -2.18343 D44 1.01629 0.00000 0.00000 0.00000 0.00000 1.01629 D45 0.10671 0.00000 0.00000 -0.00000 -0.00000 0.10670 D46 -3.02533 0.00000 0.00000 -0.00000 -0.00000 -3.02533 D47 -1.94464 -0.00000 0.00000 -0.00001 -0.00001 -1.94464 D48 1.20651 -0.00000 0.00000 -0.00000 -0.00000 1.20650 D49 2.23879 -0.00000 0.00000 -0.00000 -0.00000 2.23879 D50 -0.89325 -0.00000 0.00000 -0.00000 -0.00000 -0.89325 D51 -3.10837 -0.00000 0.00000 -0.00000 -0.00000 -3.10837 D52 -0.03198 0.00000 0.00000 -0.00000 -0.00000 -0.03198 D53 -0.02292 -0.00000 0.00000 -0.00000 -0.00000 -0.02292 D54 3.05347 0.00000 0.00000 -0.00000 -0.00000 3.05347 D55 0.05954 -0.00000 0.00000 -0.00000 -0.00000 0.05954 D56 -3.12445 0.00000 0.00000 0.00000 0.00000 -3.12445 D57 -3.02482 -0.00000 0.00000 -0.00000 -0.00000 -3.02482 D58 0.07438 0.00000 0.00000 0.00000 0.00000 0.07438 D59 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D60 -0.05974 -0.00000 0.00000 0.00000 0.00000 -0.05974 D61 0.06246 -0.00000 0.00000 -0.00000 -0.00000 0.06246 D62 -3.13864 -0.00000 0.00000 0.00000 0.00000 -3.13864 D63 -3.11027 0.00000 0.00000 0.00000 0.00000 -3.11027 D64 0.09458 0.00000 0.00000 0.00000 0.00000 0.09458 D65 0.09164 0.00000 0.00000 0.00000 0.00000 0.09164 D66 -2.98669 -0.00000 0.00000 -0.00000 -0.00000 -2.98669 D67 -0.04002 -0.00000 0.00000 -0.00000 -0.00000 -0.04002 D68 3.03529 0.00000 0.00000 0.00000 0.00000 3.03529 D69 3.05567 0.00000 0.00000 0.00000 0.00000 3.05567 D70 -0.04259 -0.00000 0.00000 -0.00000 -0.00000 -0.04259 D71 0.07943 -0.00000 0.00000 0.00000 0.00000 0.07943 D72 -3.11919 -0.00000 0.00000 0.00000 0.00000 -3.11918 D73 -3.07156 -0.00000 0.00000 0.00000 0.00000 -3.07156 D74 0.01300 -0.00000 0.00000 0.00000 0.00000 0.01301 D75 0.00590 0.00000 0.00000 0.00000 0.00000 0.00590 D76 3.13674 0.00000 0.00000 0.00000 0.00000 3.13674 D77 -3.12697 0.00000 0.00000 -0.00001 -0.00001 -3.12698 D78 0.00386 -0.00000 0.00000 -0.00000 -0.00000 0.00385 D79 -3.07754 -0.00000 0.00000 -0.00006 -0.00006 -3.07760 D80 0.06395 -0.00000 0.00000 -0.00005 -0.00005 0.06390 D81 0.07537 -0.00000 0.00000 -0.00006 -0.00006 0.07531 D82 -3.06632 -0.00000 0.00000 -0.00006 -0.00006 -3.06638 D83 -3.13895 0.00000 0.00000 -0.00000 -0.00000 -3.13895 D84 0.00829 -0.00000 0.00000 -0.00000 -0.00000 0.00829 D85 0.00274 0.00000 0.00000 -0.00000 -0.00000 0.00274 D86 -3.13320 -0.00000 0.00000 -0.00001 -0.00001 -3.13321 D87 3.13923 0.00000 0.00000 0.00000 0.00000 3.13923 D88 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D89 -0.00245 0.00000 0.00000 0.00000 0.00000 -0.00245 D90 3.14026 -0.00000 0.00000 0.00000 0.00000 3.14026 D91 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13505 -0.00000 0.00000 0.00000 0.00000 3.13505 D94 -0.00463 0.00000 0.00000 0.00000 0.00000 -0.00463 D95 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D96 3.14135 0.00000 0.00000 0.00000 0.00000 3.14135 D97 3.13866 0.00000 0.00000 0.00000 0.00000 3.13867 D98 -0.00215 0.00000 0.00000 0.00000 0.00000 -0.00215 D99 0.00130 0.00000 0.00000 -0.00000 -0.00000 0.00130 D100 -3.14099 0.00000 0.00000 -0.00000 -0.00000 -3.14099 D101 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D102 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D103 0.00045 -0.00000 0.00000 -0.00000 -0.00000 0.00045 D104 3.14091 0.00000 0.00000 -0.00000 -0.00000 3.14091 D105 -3.14043 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D106 0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000222 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-5.566394D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188326 5.347828 7.722861 2 9 0 -0.344101 7.422878 1.453294 3 9 0 2.949997 10.166725 4.809988 4 8 0 2.719541 5.927453 5.037977 5 1 0 1.771481 5.742799 4.994546 6 7 0 5.179235 6.080594 1.628693 7 7 0 4.919246 8.144680 2.520666 8 7 0 4.750546 7.192496 3.465945 9 7 0 1.879739 7.719597 8.749510 10 7 0 -0.096614 9.160469 15.950375 11 6 0 5.173785 7.427132 1.441481 12 6 0 4.904931 5.972081 2.915318 13 6 0 4.413379 7.545218 4.822133 14 6 0 2.912834 7.320034 5.134176 15 6 0 2.012010 8.104082 4.118706 16 6 0 1.196085 7.402867 3.224934 17 6 0 0.435475 8.112342 2.306446 18 6 0 0.408423 9.509747 2.296068 19 6 0 1.248388 10.183491 3.158240 20 6 0 2.047277 9.496753 4.029117 21 6 0 2.560833 7.839702 6.471364 22 6 0 2.201605 7.117190 7.595874 23 6 0 1.753351 5.496159 9.349038 24 6 0 1.635897 6.839036 9.731224 25 6 0 1.266572 7.314691 11.074062 26 6 0 1.078527 6.427620 12.143036 27 6 0 0.727773 6.898028 13.398736 28 6 0 0.560135 8.274459 13.603993 29 6 0 0.748161 9.170793 12.542209 30 6 0 1.098322 8.689880 11.291073 31 6 0 0.197996 8.763489 14.898061 32 1 0 5.368825 7.893645 0.485282 33 1 0 4.809639 5.058652 3.484115 34 1 0 1.179785 6.320346 3.182984 35 1 0 -0.313691 10.013192 1.654326 36 1 0 2.573270 8.916984 6.600304 37 1 0 1.594819 4.613720 9.953844 38 1 0 1.209263 5.359448 12.007174 39 1 0 0.584551 6.206679 14.221880 40 1 0 0.618430 10.235453 12.703577 41 1 0 1.245232 9.375155 10.463907 42 1 0 4.669884 8.593178 4.962547 43 1 0 4.995839 6.929233 5.511914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072941 0.000000 3 F 5.682142 5.444922 0.000000 4 O 2.797634 4.946934 4.251649 0.000000 5 H 2.788093 4.454080 4.581930 0.966850 0.000000 6 N 6.827984 5.686803 5.637961 4.206752 4.801651 7 N 6.507161 5.418773 3.634227 4.011441 4.668784 8 N 5.299915 5.482633 3.727528 2.862971 3.648708 9 N 2.602791 7.633366 4.759592 4.206248 4.244903 10 N 9.351426 14.602939 11.593214 11.724485 11.627572 11 C 7.258939 5.517900 4.878262 4.605121 5.199704 12 C 5.557167 5.638675 5.000658 3.046901 3.767528 13 C 4.265396 5.830751 3.002321 2.352199 3.202821 14 C 3.334037 4.916004 2.865331 1.409220 1.951885 15 C 4.540700 3.622115 2.369006 2.466450 2.529942 16 C 5.043716 2.347612 3.636965 2.790142 2.493679 17 C 6.328710 1.345722 4.100126 4.177554 3.824334 18 C 7.066803 2.373096 3.634695 5.068744 4.830074 19 C 6.715868 3.614394 2.371503 4.879710 4.833777 20 C 5.556727 4.080994 1.368768 3.769568 3.885909 21 C 2.813262 5.813210 2.885593 2.395096 2.683481 22 C 1.773963 6.656227 4.197727 2.868200 2.973359 23 C 1.689869 8.393708 6.621866 4.439007 4.361508 24 C 2.561718 8.531435 6.084318 4.902227 4.863767 25 C 3.993586 9.755263 7.085664 6.361593 6.299706 26 C 4.683541 10.829820 8.441379 7.309238 7.214573 27 C 6.062334 12.004914 9.454588 8.649360 8.547180 28 C 6.767857 12.214022 9.307343 9.140465 9.055343 29 C 6.317852 11.278842 8.101061 8.409464 8.352577 30 C 5.008948 10.023362 6.900306 7.025707 6.984603 31 C 8.192170 13.522311 10.550440 10.565157 10.472824 32 H 8.305378 5.813449 5.451670 5.622424 6.156337 33 H 4.992181 6.022860 5.595411 2.745508 3.461194 34 H 4.751150 2.555315 4.536013 2.442583 1.991337 35 H 8.053125 2.598281 4.542404 6.110880 5.808724 36 H 3.761275 6.102059 2.215628 3.376324 3.646475 37 H 2.422489 9.160248 7.689709 5.211204 5.089270 38 H 4.394774 10.865316 8.828338 7.153550 7.045566 39 H 6.748850 12.859951 10.481460 9.432933 9.314917 40 H 7.152691 11.636405 8.231019 9.040739 8.996812 41 H 4.962068 9.355667 5.958154 6.595525 6.586718 42 H 4.930493 6.230931 2.336094 3.303880 4.065271 43 H 3.907845 6.725403 3.893523 2.531741 3.474447 6 7 8 9 10 6 N 0.000000 7 N 2.263551 0.000000 8 N 2.189885 1.352282 0.000000 9 N 8.017420 6.943904 6.036176 0.000000 10 N 15.570189 14.371770 13.536206 7.604903 0.000000 11 C 1.359502 1.320721 2.081499 8.021443 15.533498 12 C 1.320008 2.208199 1.347753 6.800249 14.321103 13 C 3.595791 2.431462 1.441298 4.676968 12.115562 14 C 4.354445 3.396493 2.485245 3.781214 11.376913 15 C 4.508434 3.317741 2.959166 4.648620 12.064437 16 C 4.490197 3.861115 3.568828 5.575719 12.911123 17 C 5.204864 4.489002 4.561841 6.614622 13.694469 18 C 5.913132 4.718196 5.058883 6.856844 13.668107 19 C 5.884287 4.247170 4.615826 6.142612 12.903268 20 C 5.219323 3.514503 3.596446 5.046628 12.117167 21 C 5.779442 4.611198 3.774422 2.380811 9.932678 22 C 6.748930 5.847996 4.853771 1.340659 8.902498 23 C 8.466520 7.978986 6.817002 2.306314 7.773493 24 C 8.875893 8.029772 7.005690 1.341122 6.860648 25 C 10.297908 9.337639 8.368778 2.437922 5.389212 26 C 11.291042 10.501877 9.453077 3.718490 4.831692 27 C 12.610218 11.724120 10.720529 4.859764 3.508435 28 C 13.021403 11.910451 11.023167 5.061150 2.592651 29 C 12.177379 10.903311 10.114905 4.215567 3.511317 30 C 10.808506 9.582106 8.764332 2.830478 4.833055 31 C 14.425214 13.261714 12.405120 6.459308 1.162649 32 H 2.151857 2.099506 3.123817 8.972261 16.451291 33 H 2.150246 3.234783 2.134740 6.587057 14.010848 34 H 4.297546 4.213126 3.686604 5.782218 13.141604 35 H 6.755607 5.623657 6.073285 7.772602 14.323103 36 H 6.289124 4.769016 4.187911 2.556131 9.726838 37 H 9.181933 8.875339 7.661693 3.343363 7.713122 38 H 11.135241 10.560083 9.426206 4.078262 5.630445 39 H 13.405796 12.627900 11.576592 5.823510 3.489492 40 H 12.677415 11.249891 10.567299 4.853358 3.494077 41 H 10.217216 8.837846 8.125435 2.466299 5.652254 42 H 4.205603 2.495219 2.051398 4.784259 11.990566 43 H 3.979099 3.229667 2.077370 4.562541 11.826790 11 12 13 14 15 11 C 0.000000 12 C 2.088457 0.000000 13 C 3.467127 2.520382 0.000000 14 C 4.331208 3.272423 1.549100 0.000000 15 C 4.197930 3.789797 2.563925 1.567608 0.000000 16 C 4.359287 3.987298 3.594758 2.568909 1.398665 17 C 4.865106 4.992742 4.740678 3.842020 2.402044 18 C 5.270320 5.754749 5.126407 4.372845 2.805244 19 C 5.094459 5.582589 4.443669 3.856694 2.414448 20 C 4.555682 4.672263 3.167933 2.590067 1.395995 21 C 5.683085 4.650620 2.497721 1.477170 2.430248 22 C 6.841526 5.525111 3.573345 2.570400 3.619476 23 C 8.829353 7.179952 5.636245 4.736664 5.850174 24 C 9.032294 7.608861 5.684389 4.795287 5.765601 25 C 10.395459 9.033568 7.003010 6.163802 7.039588 26 C 11.501888 9.999983 8.121938 7.299672 8.250563 27 C 12.768042 11.322900 9.357385 8.558945 9.445781 28 C 13.035737 11.765457 9.617710 8.842168 9.597273 29 C 12.076947 10.963007 8.699189 7.936629 8.584322 30 C 10.733983 9.593225 7.358467 6.563255 7.254022 31 C 14.409159 13.173205 10.989903 10.236570 10.950798 32 H 1.081662 3.132520 4.454498 5.288963 4.951188 33 H 3.148755 1.080261 2.851372 3.381482 4.183788 34 H 4.495536 3.750953 3.826650 2.794635 2.179423 35 H 6.070041 6.719725 6.202507 5.456457 3.889313 36 H 5.966221 5.261960 2.903384 2.194331 2.670984 37 H 9.653218 7.895748 6.547704 5.682474 6.812160 38 H 11.472865 9.833368 8.165095 7.347392 8.390790 39 H 13.634118 12.106158 10.237522 9.447055 10.378435 40 H 12.468871 11.504801 9.151840 8.429698 8.954598 41 H 10.031574 9.052928 6.724243 5.950668 6.516529 42 H 3.743192 3.334148 1.087995 2.176597 2.831180 43 H 4.104631 2.768884 1.092930 2.152747 3.496361 16 17 18 19 20 16 C 0.000000 17 C 1.387625 0.000000 18 C 2.433546 1.397706 0.000000 19 C 2.781916 2.382444 1.379424 0.000000 20 C 2.399083 2.735342 2.385261 1.366844 0.000000 21 C 3.548615 4.683804 4.985480 4.265284 2.995684 22 C 4.494197 5.664591 6.085045 5.477538 4.290442 23 C 6.438224 7.627536 8.225697 7.781520 6.662785 24 C 6.545468 7.628214 7.995056 7.385097 6.304499 25 C 7.849940 8.842967 9.088887 8.419655 7.416343 26 C 8.972038 10.000515 10.339793 9.739712 8.728902 27 C 10.197079 11.162387 11.410183 10.767222 9.812452 28 C 10.434989 11.299398 11.376209 10.641046 9.766466 29 C 9.494094 10.295093 10.257373 9.451701 8.617812 30 C 8.168755 9.027538 9.058601 8.270210 7.368009 31 C 11.794464 12.610677 12.625823 11.871948 11.049501 32 H 5.015806 5.263308 5.522347 5.419050 5.114822 33 H 4.315124 5.463080 6.371374 6.249215 5.255893 34 H 1.083455 2.129217 3.399102 3.863833 3.399712 35 H 3.400005 2.144701 1.089376 2.175051 3.388291 36 H 3.947445 4.863624 4.854315 3.899636 2.687714 37 H 7.294969 8.489237 9.166251 8.793328 7.690977 38 H 9.016845 10.113422 10.591124 10.078521 9.026016 39 H 11.078704 12.067782 12.376036 11.775392 10.810022 40 H 9.909688 10.613266 10.434893 9.566244 8.822332 41 H 7.503004 8.294249 8.211696 7.350251 6.485721 42 H 4.062440 5.021583 5.109819 4.182255 2.926740 43 H 4.460128 5.698394 6.168071 5.493030 4.181491 21 22 23 24 25 21 C 0.000000 22 C 1.384049 0.000000 23 C 3.798056 2.429456 0.000000 24 C 3.533203 2.226457 1.401135 0.000000 25 C 4.809946 3.607088 2.553374 1.471687 0.000000 26 C 6.029848 4.734289 3.021495 2.509335 1.401771 27 C 7.227402 5.991111 4.406484 3.778732 2.422400 28 C 7.420661 6.334918 5.219900 4.268026 2.796562 29 C 6.474005 5.549415 4.970883 3.758564 2.422668 30 C 5.107968 4.164742 3.794788 2.479464 1.402336 31 C 8.800319 7.748979 6.624669 5.698008 4.226564 32 H 6.612179 7.822704 9.868422 10.026684 11.370397 33 H 4.659939 5.286396 6.627943 7.229715 8.674695 34 H 3.876748 4.599204 6.247278 6.584566 7.953952 35 H 6.015879 7.072166 9.158867 8.894517 9.925249 36 H 1.085042 2.090109 4.464286 3.872879 4.928418 37 H 4.844359 3.492216 1.081491 2.236801 2.942427 38 H 6.214789 4.851182 2.716691 2.747936 2.167247 39 H 8.163514 6.880977 5.061178 4.655234 3.406113 40 H 6.953635 6.190205 5.916239 4.626638 3.406796 41 H 4.475357 3.773416 4.067890 2.668585 2.149013 42 H 2.700435 3.899405 6.110564 5.917970 7.111095 43 H 2.771057 3.490840 5.224074 5.394434 6.707719 26 27 28 29 30 26 C 0.000000 27 C 1.386035 0.000000 28 C 2.411211 1.401712 0.000000 29 C 2.791680 2.428892 1.402197 0.000000 30 C 2.417447 2.791108 2.410772 1.385363 0.000000 31 C 3.717766 2.451242 1.430002 2.453288 3.718383 32 H 12.508362 13.758194 13.977450 12.975019 11.646300 33 H 9.527444 10.878632 11.437291 10.744970 9.375942 34 H 8.961266 10.242051 10.620732 9.793183 8.447628 35 H 11.171733 12.195083 12.107077 10.971926 9.829132 36 H 6.257241 7.328077 7.315546 6.221066 4.922434 37 H 2.889525 4.223400 5.272112 5.308802 4.318538 38 H 1.084686 2.129672 3.386516 3.876240 3.408356 39 H 2.148120 1.084455 2.158262 3.410871 3.875549 40 H 3.876272 3.410808 2.158622 1.084606 2.148083 41 H 3.396355 3.875196 3.397210 2.146668 1.084153 42 H 8.315462 9.464832 9.574247 8.553644 7.267437 43 H 7.718078 8.967682 9.325602 8.514247 7.189520 31 32 33 34 35 31 C 0.000000 32 H 15.336959 0.000000 33 H 12.855786 4.164478 0.000000 34 H 12.007326 5.225029 3.854659 0.000000 35 H 13.312404 6.176580 7.358268 4.266659 0.000000 36 H 8.632396 6.801165 5.440470 4.512472 5.830859 37 H 6.604315 10.707694 7.238123 6.994953 10.083587 38 H 4.579016 12.509121 9.257199 8.876403 11.452432 39 H 2.672812 14.643403 11.596074 11.055517 13.162059 40 H 2.675669 13.316796 11.373829 10.309455 11.090726 41 H 4.597017 10.898250 8.947329 7.896073 8.969172 42 H 10.896845 4.585168 3.833819 4.529172 6.147909 43 H 10.699698 5.131885 2.765089 4.511865 7.251407 36 37 38 39 40 36 H 0.000000 37 H 5.542714 0.000000 38 H 6.614441 2.218317 0.000000 39 H 8.330017 4.666293 2.452139 0.000000 40 H 6.542912 6.333897 4.960796 4.305510 0.000000 41 H 4.111086 4.801421 4.302194 4.959648 2.479742 42 H 2.680091 7.085560 8.488798 10.398104 8.890157 43 H 3.317317 6.054691 7.680546 9.790049 9.045044 41 42 43 41 H 0.000000 42 H 6.527227 0.000000 43 H 6.676213 1.782348 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): 0.3150512 0.0583377 0.0552083 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 2801.3846198983 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-83015.chk" B after Tr= 0.000053 -0.000031 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= 37192323. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 35. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2323 1650. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 35. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 2719 2491. Error on total polarization charges = 0.00821 SCF Done: E(RAPF) = -1753.54017657 A.U. after 5 cycles NFock= 5 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 0.000000380 -0.000000026 0.000000046 2 9 -0.000001094 -0.000000418 0.000000552 3 9 -0.000000719 0.000000071 -0.000000220 4 8 -0.000000189 -0.000000046 -0.000000089 5 1 -0.000000160 -0.000000089 0.000000141 6 7 -0.000000880 0.000000186 -0.000000585 7 7 -0.000000975 0.000000159 -0.000000645 8 7 -0.000000668 0.000000181 -0.000000415 9 7 0.000000366 -0.000000023 -0.000000018 10 7 0.000001687 -0.000000053 0.000000450 11 6 -0.000001108 0.000000344 -0.000000645 12 6 -0.000000652 0.000000288 -0.000000621 13 6 -0.000000481 0.000000218 -0.000000424 14 6 -0.000000265 0.000000174 -0.000000119 15 6 -0.000000600 -0.000000105 0.000000098 16 6 -0.000000781 -0.000000155 0.000000166 17 6 -0.000001049 -0.000000366 0.000000272 18 6 -0.000001154 -0.000000364 0.000000322 19 6 -0.000001059 -0.000000197 0.000000172 20 6 -0.000000957 -0.000000086 -0.000000075 21 6 -0.000000127 -0.000000059 -0.000000158 22 6 0.000000242 0.000000150 0.000000096 23 6 0.000000827 0.000000034 0.000000134 24 6 0.000000583 -0.000000015 0.000000188 25 6 0.000000922 -0.000000005 0.000000199 26 6 0.000001252 -0.000000005 0.000000197 27 6 0.000001445 0.000000050 0.000000359 28 6 0.000001315 -0.000000045 0.000000311 29 6 0.000000943 -0.000000045 0.000000282 30 6 0.000000778 -0.000000068 0.000000182 31 6 0.000001515 -0.000000062 0.000000347 32 1 -0.000001369 0.000000227 -0.000000694 33 1 -0.000000413 0.000000267 -0.000000468 34 1 -0.000000635 -0.000000213 0.000000254 35 1 -0.000001423 -0.000000449 0.000000460 36 1 -0.000000225 0.000000053 -0.000000133 37 1 0.000001017 -0.000000012 0.000000198 38 1 0.000001349 0.000000005 0.000000256 39 1 0.000001701 -0.000000014 0.000000364 40 1 0.000000868 -0.000000060 0.000000254 41 1 0.000000505 -0.000000024 0.000000128 42 1 -0.000000511 0.000000268 -0.000000562 43 1 -0.000000200 0.000000329 -0.000000556 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001701 RMS 0.000000584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000091 RMS 0.000000029 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= 6.73D-11 DEPred=-5.57D-12 R=-1.21D+01 Trust test=-1.21D+01 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 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 --- 0.00081 0.00314 0.00464 0.00565 0.00921 Eigenvalues --- 0.01180 0.01464 0.01529 0.01717 0.01785 Eigenvalues --- 0.01811 0.01858 0.01907 0.02019 0.02062 Eigenvalues --- 0.02064 0.02126 0.02132 0.02133 0.02169 Eigenvalues --- 0.02171 0.02187 0.02200 0.02206 0.02242 Eigenvalues --- 0.02286 0.02328 0.02411 0.02473 0.02491 Eigenvalues --- 0.02509 0.03709 0.04476 0.04903 0.05516 Eigenvalues --- 0.05703 0.06202 0.06500 0.07212 0.07318 Eigenvalues --- 0.07793 0.08343 0.09436 0.11808 0.12814 Eigenvalues --- 0.15453 0.15630 0.15823 0.15949 0.15972 Eigenvalues --- 0.15991 0.16002 0.16005 0.16016 0.16121 Eigenvalues --- 0.16163 0.16508 0.18780 0.20672 0.22042 Eigenvalues --- 0.22686 0.22954 0.23262 0.23585 0.23704 Eigenvalues --- 0.23932 0.24040 0.24238 0.24728 0.24947 Eigenvalues --- 0.25101 0.25124 0.25457 0.25832 0.25994 Eigenvalues --- 0.27169 0.27986 0.31778 0.32930 0.34269 Eigenvalues --- 0.34460 0.34615 0.34962 0.35192 0.35314 Eigenvalues --- 0.35359 0.35376 0.35450 0.35525 0.35659 Eigenvalues --- 0.35808 0.35895 0.36242 0.36747 0.39527 Eigenvalues --- 0.40059 0.40813 0.41163 0.41731 0.42359 Eigenvalues --- 0.43163 0.43766 0.44580 0.45449 0.45530 Eigenvalues --- 0.46432 0.46554 0.46699 0.47009 0.48584 Eigenvalues --- 0.49390 0.50994 0.51566 0.51868 0.52138 Eigenvalues --- 0.53729 0.54317 0.54462 0.55305 0.56674 Eigenvalues --- 0.59832 0.65767 1.26310 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-1.59845327D-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= 8.06847043D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005493 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35230 0.00000 0.00000 0.00000 0.00000 3.35230 R2 3.19339 -0.00000 0.00000 0.00000 0.00000 3.19339 R3 2.54305 -0.00000 0.00000 -0.00000 -0.00000 2.54305 R4 2.58660 0.00000 0.00000 0.00000 0.00000 2.58660 R5 1.82708 -0.00000 0.00000 -0.00000 -0.00000 1.82708 R6 2.66304 0.00000 0.00000 0.00000 0.00000 2.66304 R7 2.56909 0.00000 0.00000 0.00000 0.00000 2.56909 R8 2.49445 0.00000 0.00000 -0.00000 -0.00000 2.49445 R9 2.55544 0.00000 0.00000 0.00000 0.00000 2.55544 R10 2.49580 -0.00000 0.00000 0.00000 0.00000 2.49580 R11 2.54688 -0.00000 0.00000 0.00000 0.00000 2.54688 R12 2.72366 0.00000 0.00000 -0.00000 -0.00000 2.72366 R13 2.53348 -0.00000 0.00000 0.00000 0.00000 2.53348 R14 2.53435 0.00000 0.00000 -0.00000 -0.00000 2.53435 R15 2.19709 0.00000 0.00000 0.00000 0.00000 2.19709 R16 2.04404 0.00000 0.00000 -0.00000 -0.00000 2.04404 R17 2.04140 -0.00000 0.00000 -0.00000 -0.00000 2.04140 R18 2.92738 -0.00000 0.00000 0.00000 0.00000 2.92738 R19 2.05601 0.00000 0.00000 -0.00000 -0.00000 2.05601 R20 2.06534 0.00000 0.00000 -0.00000 -0.00000 2.06534 R21 2.96235 0.00000 0.00000 0.00000 0.00000 2.96235 R22 2.79145 -0.00000 0.00000 0.00000 0.00000 2.79145 R23 2.64309 0.00000 0.00000 -0.00000 -0.00000 2.64309 R24 2.63805 0.00000 0.00000 -0.00000 -0.00000 2.63805 R25 2.62223 -0.00000 0.00000 0.00000 0.00000 2.62223 R26 2.04743 -0.00000 0.00000 -0.00000 -0.00000 2.04743 R27 2.64128 -0.00000 0.00000 -0.00000 -0.00000 2.64128 R28 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R29 2.05862 0.00000 0.00000 -0.00000 -0.00000 2.05862 R30 2.58296 -0.00000 0.00000 -0.00000 -0.00000 2.58296 R31 2.61547 0.00000 0.00000 -0.00000 -0.00000 2.61547 R32 2.05043 0.00000 0.00000 -0.00000 -0.00000 2.05043 R33 2.64776 -0.00000 0.00000 -0.00000 -0.00000 2.64776 R34 2.04372 0.00000 0.00000 -0.00000 -0.00000 2.04372 R35 2.78109 -0.00000 0.00000 -0.00000 -0.00000 2.78109 R36 2.64896 -0.00000 0.00000 -0.00000 -0.00000 2.64896 R37 2.65003 -0.00000 0.00000 -0.00000 -0.00000 2.65003 R38 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R39 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R40 2.64885 -0.00000 0.00000 0.00000 0.00000 2.64885 R41 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 R42 2.64977 -0.00000 0.00000 0.00000 0.00000 2.64977 R43 2.70231 -0.00000 0.00000 -0.00000 -0.00000 2.70231 R44 2.61796 0.00000 0.00000 -0.00000 -0.00000 2.61796 R45 2.04961 -0.00000 0.00000 0.00000 0.00000 2.04961 R46 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 A1 1.55406 0.00000 0.00000 -0.00000 -0.00000 1.55406 A2 1.90318 -0.00000 0.00000 0.00000 0.00000 1.90318 A3 1.78730 -0.00000 0.00000 0.00000 0.00000 1.78730 A4 1.78511 0.00000 0.00000 0.00000 0.00000 1.78511 A5 1.91530 -0.00000 0.00000 -0.00000 -0.00000 1.91530 A6 2.11135 0.00000 0.00000 0.00000 0.00000 2.11135 A7 2.25599 0.00000 0.00000 0.00000 0.00000 2.25599 A8 1.95899 0.00000 0.00000 -0.00000 -0.00000 1.95899 A9 2.01127 -0.00000 0.00000 -0.00000 -0.00000 2.01127 A10 2.15100 -0.00000 0.00000 0.00000 0.00000 2.15100 A11 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 A12 1.92579 0.00000 0.00000 0.00000 0.00000 1.92579 A13 2.21563 0.00000 0.00000 -0.00000 -0.00000 2.21563 A14 2.14177 -0.00000 0.00000 -0.00000 -0.00000 2.14177 A15 1.96120 0.00000 0.00000 0.00000 0.00000 1.96121 A16 1.87759 -0.00000 0.00000 0.00000 0.00000 1.87759 A17 1.90844 -0.00000 0.00000 -0.00000 -0.00000 1.90844 A18 1.92025 0.00000 0.00000 -0.00000 -0.00000 1.92025 A19 1.88301 -0.00000 0.00000 -0.00000 -0.00000 1.88301 A20 1.91322 -0.00000 0.00000 0.00000 0.00000 1.91322 A21 1.83668 -0.00000 0.00000 -0.00000 -0.00000 1.83668 A22 1.95111 0.00000 0.00000 0.00000 0.00000 1.95111 A23 1.95709 -0.00000 0.00000 -0.00000 -0.00000 1.95709 A24 1.93205 0.00000 0.00000 -0.00000 -0.00000 1.93205 A25 1.94124 0.00000 0.00000 -0.00000 -0.00000 1.94124 A26 1.84783 -0.00000 0.00000 0.00000 0.00000 1.84784 A27 2.09257 0.00000 0.00000 -0.00000 -0.00000 2.09257 A28 2.12471 -0.00000 0.00000 0.00000 0.00000 2.12471 A29 2.06449 -0.00000 0.00000 0.00000 0.00000 2.06449 A30 2.07877 0.00000 0.00000 0.00000 0.00000 2.07877 A31 2.13463 -0.00000 0.00000 -0.00000 -0.00000 2.13463 A32 2.06800 -0.00000 0.00000 0.00000 0.00000 2.06800 A33 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 A34 2.09014 -0.00000 0.00000 -0.00000 -0.00000 2.09014 A35 2.12551 -0.00000 0.00000 0.00000 0.00000 2.12551 A36 2.06223 0.00000 0.00000 -0.00000 -0.00000 2.06223 A37 2.07059 -0.00000 0.00000 0.00000 0.00000 2.07059 A38 2.14851 0.00000 0.00000 0.00000 0.00000 2.14851 A39 2.10451 -0.00000 0.00000 0.00000 0.00000 2.10451 A40 2.05822 -0.00000 0.00000 0.00000 0.00000 2.05822 A41 2.09790 -0.00000 0.00000 -0.00000 -0.00000 2.09790 A42 2.12628 0.00000 0.00000 -0.00000 -0.00000 2.12628 A43 2.23152 0.00000 0.00000 -0.00000 -0.00000 2.23152 A44 2.04219 -0.00000 0.00000 0.00000 0.00000 2.04219 A45 2.00945 0.00000 0.00000 0.00000 0.00000 2.00945 A46 1.96576 -0.00000 0.00000 0.00000 0.00000 1.96576 A47 2.19048 -0.00000 0.00000 -0.00000 -0.00000 2.19048 A48 2.12573 0.00000 0.00000 0.00000 0.00000 2.12573 A49 1.94786 -0.00000 0.00000 -0.00000 -0.00000 1.94786 A50 2.09933 -0.00000 0.00000 0.00000 0.00000 2.09933 A51 2.23596 0.00000 0.00000 -0.00000 -0.00000 2.23596 A52 1.99805 -0.00000 0.00000 0.00000 0.00000 1.99805 A53 2.09594 -0.00000 0.00000 0.00000 0.00000 2.09594 A54 2.18914 0.00000 0.00000 -0.00000 -0.00000 2.18914 A55 2.12346 0.00000 0.00000 -0.00000 -0.00000 2.12346 A56 2.08089 -0.00000 0.00000 0.00000 0.00000 2.08089 A57 2.07884 0.00000 0.00000 0.00000 0.00000 2.07884 A58 2.10604 -0.00000 0.00000 -0.00000 -0.00000 2.10604 A59 2.10773 0.00000 0.00000 -0.00000 -0.00000 2.10773 A60 2.06940 0.00000 0.00000 0.00000 0.00000 2.06940 A61 2.09001 0.00000 0.00000 -0.00000 -0.00000 2.09001 A62 2.09985 -0.00000 0.00000 0.00000 0.00000 2.09986 A63 2.09332 -0.00000 0.00000 -0.00000 -0.00000 2.09332 A64 2.09530 -0.00000 0.00000 0.00000 0.00000 2.09530 A65 2.09279 -0.00000 0.00000 -0.00000 -0.00000 2.09279 A66 2.09509 0.00000 0.00000 -0.00000 -0.00000 2.09509 A67 2.08961 0.00000 0.00000 -0.00000 -0.00000 2.08961 A68 2.09299 -0.00000 0.00000 0.00000 0.00000 2.09299 A69 2.10059 0.00000 0.00000 0.00000 0.00000 2.10059 A70 2.10656 0.00000 0.00000 -0.00000 -0.00000 2.10656 A71 2.07776 -0.00000 0.00000 -0.00000 -0.00000 2.07776 A72 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A73 3.14103 -0.00000 0.00000 0.00000 0.00000 3.14104 A74 3.14140 0.00000 0.00000 -0.00000 -0.00000 3.14140 D1 -0.00587 -0.00000 0.00000 -0.00000 -0.00000 -0.00587 D2 3.08322 -0.00000 0.00000 -0.00001 -0.00001 3.08322 D3 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D4 3.13368 0.00000 0.00000 -0.00001 -0.00001 3.13367 D5 -2.88766 -0.00000 0.00000 -0.00000 -0.00000 -2.88767 D6 -0.78937 0.00000 0.00000 -0.00000 -0.00000 -0.78937 D7 1.28275 -0.00000 0.00000 -0.00000 -0.00000 1.28275 D8 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D9 3.13691 0.00000 0.00000 0.00000 0.00000 3.13691 D10 -0.00479 -0.00000 0.00000 -0.00000 -0.00000 -0.00479 D11 3.13760 -0.00000 0.00000 0.00000 0.00000 3.13760 D12 -0.00371 -0.00000 0.00000 -0.00000 -0.00000 -0.00371 D13 -3.11300 -0.00000 0.00000 -0.00000 -0.00000 -3.11301 D14 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D15 -3.13381 0.00000 0.00000 0.00000 0.00000 -3.13381 D16 0.00565 0.00000 0.00000 0.00000 0.00000 0.00565 D17 -3.13670 0.00000 0.00000 0.00000 0.00000 -3.13670 D18 3.11147 0.00000 0.00000 0.00000 0.00000 3.11148 D19 -0.03087 0.00000 0.00000 0.00000 0.00000 -0.03087 D20 1.78450 0.00000 0.00000 0.00000 0.00000 1.78450 D21 -0.33169 -0.00000 0.00000 0.00000 0.00000 -0.33169 D22 -2.40830 0.00000 0.00000 0.00000 0.00000 -2.40830 D23 -1.31783 0.00000 0.00000 0.00000 0.00000 -1.31783 D24 2.84917 -0.00000 0.00000 0.00000 0.00000 2.84917 D25 0.77256 0.00000 0.00000 0.00000 0.00000 0.77256 D26 0.01029 0.00000 0.00000 0.00000 0.00000 0.01030 D27 -3.08101 0.00000 0.00000 0.00001 0.00001 -3.08101 D28 -0.01048 0.00000 0.00000 -0.00000 -0.00000 -0.01049 D29 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D30 1.13830 -0.00000 0.00000 -0.00001 -0.00001 1.13830 D31 -0.97253 -0.00000 0.00000 -0.00001 -0.00001 -0.97254 D32 -3.02177 -0.00000 0.00000 -0.00001 -0.00001 -3.02178 D33 -3.05331 0.00000 0.00000 -0.00001 -0.00001 -3.05331 D34 1.11904 -0.00000 0.00000 -0.00000 -0.00000 1.11904 D35 -0.93020 -0.00000 0.00000 -0.00001 -0.00001 -0.93021 D36 -0.96680 0.00000 0.00000 -0.00001 -0.00001 -0.96681 D37 -3.07764 -0.00000 0.00000 -0.00001 -0.00001 -3.07764 D38 1.15631 -0.00000 0.00000 -0.00001 -0.00001 1.15630 D39 -0.04753 0.00000 0.00000 -0.00000 -0.00000 -0.04753 D40 -3.13099 0.00000 0.00000 -0.00000 -0.00000 -3.13099 D41 1.99401 -0.00000 0.00000 -0.00000 -0.00000 1.99401 D42 -1.08944 -0.00000 0.00000 -0.00000 -0.00000 -1.08945 D43 -2.18343 0.00000 0.00000 -0.00000 -0.00000 -2.18344 D44 1.01629 0.00000 0.00000 -0.00000 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0.00008 0.07540 D82 -3.06638 0.00000 0.00000 0.00008 0.00008 -3.06629 D83 -3.13895 -0.00000 0.00000 0.00000 0.00000 -3.13895 D84 0.00829 0.00000 0.00000 0.00001 0.00001 0.00829 D85 0.00274 -0.00000 0.00000 0.00000 0.00000 0.00274 D86 -3.13321 0.00000 0.00000 0.00001 0.00001 -3.13320 D87 3.13923 -0.00000 0.00000 -0.00000 -0.00000 3.13923 D88 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00124 D89 -0.00245 -0.00000 0.00000 -0.00000 -0.00000 -0.00245 D90 3.14026 0.00000 0.00000 -0.00000 -0.00000 3.14026 D91 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00102 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13505 0.00000 0.00000 -0.00001 -0.00001 3.13504 D94 -0.00463 -0.00000 0.00000 -0.00001 -0.00001 -0.00463 D95 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D96 3.14135 -0.00000 0.00000 0.00000 0.00000 3.14135 D97 3.13867 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D98 -0.00215 -0.00000 0.00000 -0.00000 -0.00000 -0.00215 D99 0.00130 -0.00000 0.00000 0.00000 0.00000 0.00130 D100 -3.14099 -0.00000 0.00000 0.00000 0.00000 -3.14099 D101 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D102 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D103 0.00045 0.00000 0.00000 0.00000 0.00000 0.00045 D104 3.14091 -0.00000 0.00000 0.00000 0.00000 3.14092 D105 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14043 D106 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000336 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-1.351004D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188298 5.347831 7.722854 2 9 0 -0.344087 7.422921 1.453268 3 9 0 2.950012 10.166728 4.809994 4 8 0 2.719512 5.927457 5.037972 5 1 0 1.771451 5.742813 4.994539 6 7 0 5.179232 6.080562 1.628710 7 7 0 4.919260 8.144654 2.520674 8 7 0 4.750541 7.192475 3.465955 9 7 0 1.879728 7.719600 8.749509 10 7 0 -0.096598 9.160455 15.950385 11 6 0 5.173799 7.427100 1.441494 12 6 0 4.904916 5.972056 2.915333 13 6 0 4.413369 7.545204 4.822139 14 6 0 2.912820 7.320037 5.134173 15 6 0 2.012010 8.104096 4.118699 16 6 0 1.196085 7.402891 3.224919 17 6 0 0.435489 8.112375 2.306427 18 6 0 0.408453 9.509781 2.296051 19 6 0 1.248417 10.183515 3.158230 20 6 0 2.047292 9.496767 4.029114 21 6 0 2.560819 7.839706 6.471362 22 6 0 2.201587 7.117193 7.595871 23 6 0 1.753333 5.496162 9.349034 24 6 0 1.635888 6.839038 9.731222 25 6 0 1.266571 7.314691 11.074063 26 6 0 1.078623 6.427625 12.143058 27 6 0 0.727874 6.898029 13.398760 28 6 0 0.560143 8.274452 13.603999 29 6 0 0.748073 9.170782 12.542193 30 6 0 1.098230 8.689872 11.291055 31 6 0 0.198009 8.763479 14.898070 32 1 0 5.368853 7.893607 0.485295 33 1 0 4.809609 5.058629 3.484132 34 1 0 1.179774 6.320371 3.182968 35 1 0 -0.313650 10.013235 1.654302 36 1 0 2.573263 8.916987 6.600304 37 1 0 1.594794 4.613723 9.953839 38 1 0 1.209439 5.359460 12.007212 39 1 0 0.584729 6.206685 14.221922 40 1 0 0.618270 10.235435 12.703548 41 1 0 1.245067 9.375143 10.463873 42 1 0 4.669883 8.593163 4.962552 43 1 0 4.995818 6.929216 5.511927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072955 0.000000 3 F 5.682141 5.444922 0.000000 4 O 2.797632 4.946934 4.251649 0.000000 5 H 2.788095 4.454084 4.581931 0.966850 0.000000 6 N 6.827970 5.686806 5.637974 4.206748 4.801651 7 N 6.507154 5.418771 3.634241 4.011439 4.668785 8 N 5.299905 5.482632 3.727537 2.862968 3.648708 9 N 2.602792 7.633381 4.759592 4.206247 4.244904 10 N 9.351424 14.602969 11.593220 11.724484 11.627573 11 C 7.258930 5.517900 4.878277 4.605118 5.199705 12 C 5.557151 5.638677 5.000667 3.046896 3.767527 13 C 4.265388 5.830749 3.002324 2.352199 3.202822 14 C 3.334036 4.916004 2.865332 1.409220 1.951885 15 C 4.540705 3.622115 2.369006 2.466450 2.529945 16 C 5.043726 2.347612 3.636965 2.790142 2.493684 17 C 6.328722 1.345721 4.100127 4.177555 3.824339 18 C 7.066815 2.373096 3.634695 5.068744 4.830078 19 C 6.715877 3.614394 2.371503 4.879710 4.833780 20 C 5.556732 4.080994 1.368768 3.769568 3.885911 21 C 2.813262 5.813214 2.885593 2.395096 2.683480 22 C 1.773963 6.656238 4.197727 2.868199 2.973359 23 C 1.689869 8.393730 6.621866 4.439006 4.361512 24 C 2.561718 8.531456 6.084318 4.902226 4.863769 25 C 3.993585 9.755288 7.085665 6.361592 6.299708 26 C 4.683539 10.829882 8.441375 7.309236 7.214590 27 C 6.062332 12.004974 9.454586 8.649359 8.547193 28 C 6.767855 12.214050 9.307347 9.140464 9.055345 29 C 6.317850 11.278834 8.101071 8.409463 8.352566 30 C 5.008946 10.023348 6.900316 7.025706 6.984590 31 C 8.192168 13.522339 10.550446 10.565156 10.472825 32 H 8.305370 5.813450 5.451687 5.622421 6.156338 33 H 4.992161 6.022863 5.595416 2.745503 3.461191 34 H 4.751160 2.555315 4.536013 2.442583 1.991342 35 H 8.053139 2.598281 4.542404 6.110881 5.808729 36 H 3.761275 6.102060 2.215627 3.376323 3.646473 37 H 2.422490 9.160272 7.689709 5.211203 5.089274 38 H 4.394772 10.865406 8.828327 7.153548 7.045594 39 H 6.748848 12.860034 10.481455 9.432932 9.314939 40 H 7.152690 11.636372 8.231035 9.040738 8.996793 41 H 4.962067 9.355618 5.958170 6.595523 6.586692 42 H 4.930488 6.230926 2.336095 3.303880 4.065271 43 H 3.907832 6.725403 3.893522 2.531744 3.474448 6 7 8 9 10 6 N 0.000000 7 N 2.263551 0.000000 8 N 2.189885 1.352282 0.000000 9 N 8.017415 6.943904 6.036171 0.000000 10 N 15.570180 14.371772 13.536200 7.604903 0.000000 11 C 1.359502 1.320721 2.081500 8.021443 15.533498 12 C 1.320008 2.208199 1.347753 6.800241 14.321090 13 C 3.595791 2.431462 1.441298 4.676962 12.115556 14 C 4.354446 3.396495 2.485245 3.781214 11.376914 15 C 4.508440 3.317745 2.959169 4.648627 12.064449 16 C 4.490200 3.861114 3.568828 5.575730 12.911141 17 C 5.204869 4.489002 4.561841 6.614636 13.694495 18 C 5.913140 4.718199 5.058885 6.856859 13.668137 19 C 5.884298 4.247177 4.615830 6.142623 12.903292 20 C 5.219334 3.514513 3.596452 5.046635 12.117182 21 C 5.779442 4.611201 3.774422 2.380811 9.932680 22 C 6.748925 5.847995 4.853766 1.340659 8.902499 23 C 8.466505 7.978979 6.816990 2.306314 7.773489 24 C 8.875881 8.029768 7.005680 1.341122 6.860647 25 C 10.297897 9.337636 8.368769 2.437923 5.389211 26 C 11.291012 10.501855 9.453047 3.718487 4.831692 27 C 12.610191 11.724102 10.720502 4.859762 3.508435 28 C 13.021393 11.910451 11.023160 5.061150 2.592651 29 C 12.177387 10.903329 10.114917 4.215570 3.511317 30 C 10.808515 9.582125 8.764346 2.830481 4.833055 31 C 14.425205 13.261715 12.405114 6.459308 1.162649 32 H 2.151857 2.099506 3.123817 8.972263 16.451294 33 H 2.150246 3.234783 2.134740 6.587045 14.010829 34 H 4.297544 4.213122 3.686601 5.782227 13.141619 35 H 6.755615 5.623659 6.073286 7.772620 14.323140 36 H 6.289128 4.769023 4.187914 2.556131 9.726842 37 H 9.181916 8.875331 7.661680 3.343363 7.713115 38 H 11.135194 10.560042 9.426156 4.078257 5.630445 39 H 13.405758 12.627870 11.576554 5.823508 3.489492 40 H 12.677436 11.249924 10.567326 4.853362 3.494077 41 H 10.217241 8.837885 8.125469 2.466305 5.652254 42 H 4.205604 2.495219 2.051398 4.784257 11.990565 43 H 3.979099 3.229666 2.077370 4.562528 11.826773 11 12 13 14 15 11 C 0.000000 12 C 2.088457 0.000000 13 C 3.467127 2.520382 0.000000 14 C 4.331209 3.272423 1.549101 0.000000 15 C 4.197935 3.789801 2.563925 1.567608 0.000000 16 C 4.359289 3.987300 3.594757 2.568909 1.398665 17 C 4.865109 4.992746 4.740677 3.842020 2.402044 18 C 5.270328 5.754754 5.126406 4.372845 2.805244 19 C 5.094470 5.582595 4.443669 3.856694 2.414447 20 C 4.555694 4.672270 3.167934 2.590067 1.395995 21 C 5.683087 4.650618 2.497721 1.477170 2.430250 22 C 6.841524 5.525103 3.573340 2.570399 3.619481 23 C 8.829343 7.179934 5.636234 4.736663 5.850183 24 C 9.032288 7.608847 5.684379 4.795286 5.765610 25 C 10.395454 9.033554 7.003001 6.163802 7.039597 26 C 11.501865 9.999949 8.121906 7.299667 8.250582 27 C 12.768022 11.322869 9.357358 8.558941 9.445800 28 C 13.035734 11.765444 9.617703 8.842168 9.597284 29 C 12.076962 10.963012 8.699203 7.936633 8.584324 30 C 10.733998 9.593232 7.358484 6.563260 7.254021 31 C 14.409158 13.173192 10.989896 10.236571 10.950809 32 H 1.081662 3.132520 4.454498 5.288965 4.951194 33 H 3.148755 1.080261 2.851372 3.381480 4.183790 34 H 4.495533 3.750951 3.826648 2.794634 2.179422 35 H 6.070048 6.719729 6.202505 5.456457 3.889313 36 H 5.966228 5.261961 2.903385 2.194331 2.670985 37 H 9.653207 7.895730 6.547694 5.682474 6.812168 38 H 11.472824 9.833315 8.165042 7.347382 8.390815 39 H 13.634087 12.106115 10.237482 9.447049 10.378460 40 H 12.468899 11.504820 9.151869 8.429705 8.954594 41 H 10.031607 9.052953 6.724282 5.950677 6.516517 42 H 3.743192 3.334149 1.087995 2.176597 2.831177 43 H 4.104630 2.768884 1.092930 2.152747 3.496361 16 17 18 19 20 16 C 0.000000 17 C 1.387625 0.000000 18 C 2.433547 1.397706 0.000000 19 C 2.781916 2.382444 1.379424 0.000000 20 C 2.399083 2.735342 2.385261 1.366844 0.000000 21 C 3.548618 4.683808 4.985484 4.265287 2.995686 22 C 4.494205 5.664601 6.085055 5.477546 4.290447 23 C 6.438239 7.627555 8.225716 7.781534 6.662792 24 C 6.545482 7.628232 7.995076 7.385112 6.304507 25 C 7.849956 8.842988 9.088910 8.419673 7.416353 26 C 8.972076 10.000566 10.339844 9.739747 8.728920 27 C 10.197115 11.162437 11.410234 10.767258 9.812471 28 C 10.435006 11.299423 11.376236 10.641068 9.766478 29 C 9.494090 10.295089 10.257373 9.451705 8.617817 30 C 8.168748 9.027529 9.058595 8.270210 7.368012 31 C 11.794482 12.610702 12.625852 11.871971 11.049514 32 H 5.015808 5.263312 5.522356 5.419063 5.114835 33 H 4.315126 5.463083 6.371379 6.249220 5.255898 34 H 1.083455 2.129217 3.399103 3.863833 3.399712 35 H 3.400005 2.144701 1.089376 2.175051 3.388291 36 H 3.947445 4.863626 4.854317 3.899638 2.687714 37 H 7.294984 8.489256 9.166271 8.793342 7.690985 38 H 9.016898 10.113494 10.591194 10.078566 9.026037 39 H 11.078752 12.067848 12.376103 11.775438 10.810045 40 H 9.909671 10.613242 10.434873 9.566235 8.822332 41 H 7.502975 8.294210 8.211660 7.350230 6.485714 42 H 4.062436 5.021578 5.109814 4.182251 2.926737 43 H 4.460128 5.698394 6.168070 5.493028 4.181490 21 22 23 24 25 21 C 0.000000 22 C 1.384049 0.000000 23 C 3.798056 2.429456 0.000000 24 C 3.533203 2.226457 1.401135 0.000000 25 C 4.809946 3.607088 2.553373 1.471687 0.000000 26 C 6.029844 4.734286 3.021495 2.509334 1.401771 27 C 7.227399 5.991109 4.406482 3.778731 2.422400 28 C 7.420662 6.334918 5.219897 4.268025 2.796562 29 C 6.474010 5.549417 4.970880 3.758564 2.422668 30 C 5.107974 4.164745 3.794785 2.479464 1.402336 31 C 8.800320 7.748980 6.624666 5.698007 4.226563 32 H 6.612183 7.822703 9.868414 10.026680 11.370395 33 H 4.659934 5.286385 6.627920 7.229695 8.674675 34 H 3.876750 4.599211 6.247292 6.584579 7.953967 35 H 6.015884 7.072178 9.158890 8.894541 9.925277 36 H 1.085042 2.090109 4.464286 3.872879 4.928420 37 H 4.844359 3.492217 1.081491 2.236800 2.942424 38 H 6.214779 4.851176 2.716693 2.747934 2.167247 39 H 8.163509 6.880975 5.061178 4.655233 3.406113 40 H 6.953643 6.190209 5.916236 4.626638 3.406796 41 H 4.475368 3.773420 4.067886 2.668585 2.149013 42 H 2.700437 3.899403 6.110557 5.917964 7.111090 43 H 2.771052 3.490829 5.224054 5.394415 6.707700 26 27 28 29 30 26 C 0.000000 27 C 1.386035 0.000000 28 C 2.411211 1.401712 0.000000 29 C 2.791680 2.428892 1.402197 0.000000 30 C 2.417447 2.791108 2.410772 1.385363 0.000000 31 C 3.717766 2.451242 1.430002 2.453287 3.718383 32 H 12.508342 13.758178 13.977451 12.975037 11.646318 33 H 9.527403 10.878594 11.437272 10.744968 9.375943 34 H 8.961303 10.242086 10.620747 9.793177 8.447619 35 H 11.171796 12.195145 12.107111 10.971926 9.829125 36 H 6.257236 7.328074 7.315549 6.221076 4.922444 37 H 2.889525 4.223398 5.272106 5.308794 4.318531 38 H 1.084686 2.129673 3.386516 3.876240 3.408356 39 H 2.148121 1.084455 2.158262 3.410871 3.875549 40 H 3.876273 3.410808 2.158622 1.084606 2.148083 41 H 3.396355 3.875196 3.397210 2.146668 1.084153 42 H 8.315430 9.464805 9.574244 8.553666 7.267463 43 H 7.718025 8.967635 9.325584 8.514259 7.189536 31 32 33 34 35 31 C 0.000000 32 H 15.336961 0.000000 33 H 12.855767 4.164478 0.000000 34 H 12.007341 5.225025 3.854658 0.000000 35 H 13.312440 6.176588 7.358273 4.266659 0.000000 36 H 8.632399 6.801174 5.440468 4.512473 5.830862 37 H 6.604309 10.707684 7.238100 6.994969 10.083610 38 H 4.579017 12.509085 9.257138 8.876458 11.452517 39 H 2.672812 14.643377 11.596024 11.055565 13.162142 40 H 2.675669 13.316828 11.373841 10.309435 11.090702 41 H 4.597017 10.898283 8.947348 7.896041 8.969130 42 H 10.896843 4.585168 3.833820 4.529168 6.147903 43 H 10.699681 5.131884 2.765090 4.511866 7.251406 36 37 38 39 40 36 H 0.000000 37 H 5.542715 0.000000 38 H 6.614429 2.218324 0.000000 39 H 8.330010 4.666293 2.452141 0.000000 40 H 6.542927 6.333888 4.960796 4.305510 0.000000 41 H 4.111104 4.801413 4.302194 4.959648 2.479742 42 H 2.680095 7.085554 8.488742 10.398062 8.890199 43 H 3.317314 6.054673 7.680464 9.789984 9.045077 41 42 43 41 H 0.000000 42 H 6.527281 0.000000 43 H 6.676261 1.782348 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): 0.3150513 0.0583377 0.0552082 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 2801.3841676165 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-83015.chk" B after Tr= -0.000077 0.000045 -0.000026 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 4.00D-15 for 35. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 1981 722. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 35. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2928 853. Error on total polarization charges = 0.00821 SCF Done: E(RAPF) = -1753.54017657 A.U. after 6 cycles NFock= 6 Conv=0.17D-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 0.000000517 -0.000000002 0.000000146 2 9 -0.000001098 -0.000000449 0.000000504 3 9 -0.000000754 0.000000019 -0.000000220 4 8 -0.000000182 -0.000000026 -0.000000105 5 1 -0.000000189 -0.000000078 0.000000129 6 7 -0.000000914 0.000000197 -0.000000611 7 7 -0.000000891 0.000000266 -0.000000641 8 7 -0.000000745 0.000000192 -0.000000596 9 7 0.000000422 -0.000000059 -0.000000043 10 7 0.000001696 -0.000000060 0.000000427 11 6 -0.000001181 0.000000332 -0.000000568 12 6 -0.000000553 0.000000249 -0.000000530 13 6 -0.000000542 0.000000134 -0.000000386 14 6 -0.000000314 0.000000243 -0.000000226 15 6 -0.000000509 -0.000000269 0.000000222 16 6 -0.000000739 -0.000000132 0.000000157 17 6 -0.000001056 -0.000000343 0.000000318 18 6 -0.000001172 -0.000000383 0.000000335 19 6 -0.000001085 -0.000000124 0.000000168 20 6 -0.000000855 -0.000000056 -0.000000103 21 6 -0.000000163 0.000000018 -0.000000210 22 6 0.000000097 0.000000118 0.000000110 23 6 0.000000720 0.000000053 -0.000000004 24 6 0.000000710 -0.000000012 0.000000330 25 6 0.000000886 0.000000020 0.000000155 26 6 0.000001264 0.000000004 0.000000153 27 6 0.000001410 0.000000003 0.000000353 28 6 0.000001335 -0.000000085 0.000000254 29 6 0.000000986 0.000000001 0.000000268 30 6 0.000000792 -0.000000127 0.000000143 31 6 0.000001473 -0.000000009 0.000000493 32 1 -0.000001375 0.000000229 -0.000000689 33 1 -0.000000414 0.000000255 -0.000000468 34 1 -0.000000649 -0.000000236 0.000000266 35 1 -0.000001435 -0.000000447 0.000000458 36 1 -0.000000233 0.000000060 -0.000000107 37 1 0.000000987 -0.000000006 0.000000189 38 1 0.000001331 0.000000000 0.000000257 39 1 0.000001688 -0.000000018 0.000000376 40 1 0.000000879 -0.000000045 0.000000268 41 1 0.000000528 -0.000000017 0.000000146 42 1 -0.000000512 0.000000274 -0.000000562 43 1 -0.000000160 0.000000317 -0.000000556 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001696 RMS 0.000000585 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 0.000000031 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= -6.46D-11 DEPred=-1.35D-11 R= 4.78D+00 Trust test= 4.78D+00 RLast= 1.69D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 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 --- 0.00069 0.00334 0.00470 0.00587 0.00918 Eigenvalues --- 0.01179 0.01470 0.01529 0.01715 0.01786 Eigenvalues --- 0.01809 0.01844 0.01924 0.02017 0.02062 Eigenvalues --- 0.02064 0.02127 0.02132 0.02141 0.02168 Eigenvalues --- 0.02170 0.02173 0.02200 0.02207 0.02219 Eigenvalues --- 0.02288 0.02326 0.02418 0.02475 0.02492 Eigenvalues --- 0.02510 0.03698 0.04528 0.04909 0.05514 Eigenvalues --- 0.05714 0.06164 0.06505 0.07182 0.07332 Eigenvalues --- 0.07805 0.08344 0.09477 0.12199 0.12795 Eigenvalues --- 0.15397 0.15662 0.15846 0.15953 0.15967 Eigenvalues --- 0.15993 0.16002 0.16005 0.16018 0.16130 Eigenvalues --- 0.16180 0.16496 0.18774 0.20724 0.22042 Eigenvalues --- 0.22686 0.22960 0.23306 0.23546 0.23701 Eigenvalues --- 0.23923 0.24051 0.24243 0.24748 0.24945 Eigenvalues --- 0.25113 0.25121 0.25448 0.25832 0.25997 Eigenvalues --- 0.27203 0.28001 0.31829 0.32942 0.34277 Eigenvalues --- 0.34487 0.34611 0.34962 0.35193 0.35313 Eigenvalues --- 0.35357 0.35371 0.35449 0.35527 0.35692 Eigenvalues --- 0.35815 0.35894 0.36295 0.36781 0.39581 Eigenvalues --- 0.40010 0.40641 0.41169 0.41701 0.42360 Eigenvalues --- 0.43188 0.43880 0.44616 0.45456 0.45593 Eigenvalues --- 0.46406 0.46543 0.46700 0.47023 0.48606 Eigenvalues --- 0.49365 0.50975 0.51542 0.51767 0.52131 Eigenvalues --- 0.53735 0.54333 0.54469 0.55313 0.56689 Eigenvalues --- 0.59873 0.65790 1.26296 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-1.18088883D-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: 0.67671 0.32329 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001884 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35230 0.00000 -0.00000 0.00000 -0.00000 3.35230 R2 3.19339 -0.00000 -0.00000 -0.00000 -0.00000 3.19339 R3 2.54305 0.00000 0.00000 -0.00000 -0.00000 2.54305 R4 2.58660 -0.00000 -0.00000 0.00000 -0.00000 2.58660 R5 1.82708 0.00000 0.00000 -0.00000 -0.00000 1.82708 R6 2.66304 0.00000 -0.00000 0.00000 0.00000 2.66304 R7 2.56909 0.00000 -0.00000 0.00000 0.00000 2.56909 R8 2.49445 0.00000 0.00000 -0.00000 0.00000 2.49445 R9 2.55544 0.00000 -0.00000 0.00000 0.00000 2.55544 R10 2.49580 -0.00000 -0.00000 -0.00000 -0.00000 2.49580 R11 2.54688 -0.00000 -0.00000 -0.00000 -0.00000 2.54688 R12 2.72366 0.00000 0.00000 0.00000 0.00000 2.72366 R13 2.53348 -0.00000 -0.00000 -0.00000 -0.00000 2.53348 R14 2.53435 0.00000 0.00000 0.00000 0.00000 2.53435 R15 2.19709 -0.00000 -0.00000 -0.00000 -0.00000 2.19709 R16 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 R17 2.04140 0.00000 0.00000 0.00000 0.00000 2.04140 R18 2.92738 -0.00000 -0.00000 -0.00000 -0.00000 2.92738 R19 2.05601 0.00000 0.00000 0.00000 0.00000 2.05601 R20 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R21 2.96235 -0.00000 -0.00000 -0.00000 -0.00000 2.96235 R22 2.79145 -0.00000 -0.00000 -0.00000 -0.00000 2.79145 R23 2.64309 0.00000 0.00000 0.00000 0.00000 2.64309 R24 2.63805 0.00000 0.00000 0.00000 0.00000 2.63805 R25 2.62223 -0.00000 -0.00000 -0.00000 -0.00000 2.62223 R26 2.04743 0.00000 0.00000 0.00000 0.00000 2.04743 R27 2.64128 -0.00000 0.00000 0.00000 0.00000 2.64128 R28 2.60673 0.00000 -0.00000 0.00000 0.00000 2.60673 R29 2.05862 0.00000 0.00000 0.00000 0.00000 2.05862 R30 2.58296 0.00000 0.00000 -0.00000 -0.00000 2.58296 R31 2.61547 0.00000 0.00000 0.00000 0.00000 2.61547 R32 2.05043 0.00000 0.00000 0.00000 0.00000 2.05043 R33 2.64776 -0.00000 0.00000 -0.00000 0.00000 2.64776 R34 2.04372 0.00000 0.00000 0.00000 0.00000 2.04372 R35 2.78109 -0.00000 0.00000 -0.00000 -0.00000 2.78109 R36 2.64896 -0.00000 0.00000 -0.00000 -0.00000 2.64896 R37 2.65003 -0.00000 0.00000 -0.00000 -0.00000 2.65003 R38 2.61923 0.00000 -0.00000 0.00000 0.00000 2.61923 R39 2.04976 0.00000 -0.00000 0.00000 -0.00000 2.04976 R40 2.64885 -0.00000 -0.00000 -0.00000 -0.00000 2.64885 R41 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 R42 2.64977 0.00000 -0.00000 0.00000 0.00000 2.64977 R43 2.70231 0.00000 0.00000 0.00000 0.00000 2.70231 R44 2.61796 0.00000 0.00000 0.00000 0.00000 2.61796 R45 2.04961 0.00000 -0.00000 0.00000 -0.00000 2.04961 R46 2.04875 0.00000 -0.00000 0.00000 -0.00000 2.04875 A1 1.55406 0.00000 0.00000 -0.00000 0.00000 1.55406 A2 1.90318 -0.00000 -0.00000 -0.00000 -0.00000 1.90318 A3 1.78730 -0.00000 -0.00000 -0.00000 -0.00000 1.78730 A4 1.78511 -0.00000 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0.00000 0.00000 0.00000 -0.00102 D96 3.14135 0.00000 -0.00000 0.00000 0.00000 3.14135 D97 3.13866 0.00000 0.00000 -0.00000 0.00000 3.13866 D98 -0.00215 0.00000 0.00000 -0.00000 0.00000 -0.00215 D99 0.00130 0.00000 -0.00000 0.00000 -0.00000 0.00130 D100 -3.14099 0.00000 -0.00000 0.00000 -0.00000 -3.14099 D101 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D102 -0.00018 0.00000 0.00000 -0.00000 0.00000 -0.00018 D103 0.00045 -0.00000 -0.00000 -0.00000 -0.00000 0.00045 D104 3.14092 0.00000 -0.00000 0.00000 -0.00000 3.14091 D105 -3.14043 -0.00000 -0.00000 -0.00000 -0.00000 -3.14043 D106 0.00003 0.00000 -0.00000 0.00000 -0.00000 0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-4.005695D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188308 5.347829 7.722857 2 9 0 -0.344095 7.422908 1.453282 3 9 0 2.950012 10.166725 4.809991 4 8 0 2.719523 5.927454 5.037974 5 1 0 1.771463 5.742807 4.994542 6 7 0 5.179232 6.080575 1.628701 7 7 0 4.919255 8.144664 2.520670 8 7 0 4.750544 7.192482 3.465950 9 7 0 1.879733 7.719599 8.749509 10 7 0 -0.096606 9.160461 15.950380 11 6 0 5.173793 7.427113 1.441487 12 6 0 4.904922 5.972065 2.915324 13 6 0 4.413374 7.545207 4.822136 14 6 0 2.912827 7.320035 5.134174 15 6 0 2.012011 8.104090 4.118703 16 6 0 1.196085 7.402882 3.224927 17 6 0 0.435483 8.112364 2.306437 18 6 0 0.408442 9.509770 2.296062 19 6 0 1.248408 10.183507 3.158237 20 6 0 2.047289 9.496761 4.029116 21 6 0 2.560826 7.839703 6.471362 22 6 0 2.201594 7.117192 7.595872 23 6 0 1.753339 5.496161 9.349035 24 6 0 1.635891 6.839037 9.731222 25 6 0 1.266571 7.314691 11.074062 26 6 0 1.078591 6.427624 12.143050 27 6 0 0.727839 6.898030 13.398751 28 6 0 0.560139 8.274455 13.603996 29 6 0 0.748100 9.170786 12.542197 30 6 0 1.098260 8.689875 11.291060 31 6 0 0.198002 8.763484 14.898065 32 1 0 5.368841 7.893624 0.485289 33 1 0 4.809620 5.058637 3.484122 34 1 0 1.179776 6.320362 3.182977 35 1 0 -0.313667 10.013221 1.654318 36 1 0 2.573269 8.916985 6.600304 37 1 0 1.594800 4.613722 9.953841 38 1 0 1.209381 5.359457 12.007200 39 1 0 0.584669 6.206684 14.221908 40 1 0 0.618321 10.235442 12.703555 41 1 0 1.245120 9.375147 10.463882 42 1 0 4.669887 8.593165 4.962551 43 1 0 4.995828 6.929218 5.511920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072947 0.000000 3 F 5.682142 5.444922 0.000000 4 O 2.797633 4.946934 4.251649 0.000000 5 H 2.788094 4.454082 4.581930 0.966850 0.000000 6 N 6.827978 5.686807 5.637966 4.206751 4.801653 7 N 6.507157 5.418774 3.634232 4.011440 4.668785 8 N 5.299910 5.482634 3.727531 2.862970 3.648709 9 N 2.602791 7.633372 4.759593 4.206248 4.244903 10 N 9.351425 14.602952 11.593219 11.724485 11.627572 11 C 7.258935 5.517902 4.878267 4.605120 5.199705 12 C 5.557160 5.638678 5.000661 3.046899 3.767529 13 C 4.265392 5.830751 3.002322 2.352199 3.202821 14 C 3.334036 4.916004 2.865331 1.409220 1.951885 15 C 4.540702 3.622115 2.369006 2.466450 2.529943 16 C 5.043721 2.347612 3.636965 2.790142 2.493681 17 C 6.328716 1.345721 4.100126 4.177554 3.824336 18 C 7.066808 2.373096 3.634695 5.068744 4.830076 19 C 6.715872 3.614394 2.371503 4.879710 4.833778 20 C 5.556729 4.080994 1.368768 3.769568 3.885910 21 C 2.813262 5.813211 2.885594 2.395096 2.683480 22 C 1.773963 6.656231 4.197727 2.868200 2.973359 23 C 1.689869 8.393718 6.621867 4.439006 4.361510 24 C 2.561718 8.531445 6.084319 4.902227 4.863768 25 C 3.993585 9.755274 7.085665 6.361593 6.299706 26 C 4.683540 10.829856 8.441377 7.309237 7.214583 27 C 6.062332 12.004948 9.454588 8.649360 8.547188 28 C 6.767856 12.214034 9.307347 9.140465 9.055343 29 C 6.317851 11.278830 8.101069 8.409464 8.352569 30 C 5.008947 10.023346 6.900314 7.025706 6.984593 31 C 8.192169 13.522323 10.550445 10.565157 10.472824 32 H 8.305375 5.813452 5.451676 5.622424 6.156339 33 H 4.992172 6.022862 5.595412 2.745506 3.461194 34 H 4.751154 2.555315 4.536013 2.442583 1.991339 35 H 8.053131 2.598281 4.542404 6.110880 5.808726 36 H 3.761275 6.102058 2.215627 3.376323 3.646473 37 H 2.422490 9.160259 7.689709 5.211204 5.089272 38 H 4.394773 10.865372 8.828331 7.153549 7.045584 39 H 6.748849 12.860001 10.481457 9.432933 9.314931 40 H 7.152690 11.636376 8.231030 9.040738 8.996799 41 H 4.962067 9.355628 5.958166 6.595524 6.586700 42 H 4.930490 6.230930 2.336094 3.303880 4.065271 43 H 3.907838 6.725403 3.893523 2.531742 3.474447 6 7 8 9 10 6 N 0.000000 7 N 2.263551 0.000000 8 N 2.189885 1.352282 0.000000 9 N 8.017419 6.943904 6.036174 0.000000 10 N 15.570186 14.371772 13.536204 7.604903 0.000000 11 C 1.359502 1.320721 2.081500 8.021443 15.533498 12 C 1.320008 2.208199 1.347753 6.800246 14.321098 13 C 3.595791 2.431462 1.441298 4.676965 12.115560 14 C 4.354446 3.396494 2.485245 3.781214 11.376914 15 C 4.508438 3.317743 2.959168 4.648623 12.064443 16 C 4.490201 3.861116 3.568829 5.575723 12.911131 17 C 5.204868 4.489004 4.561842 6.614627 13.694481 18 C 5.913137 4.718199 5.058885 6.856850 13.668120 19 C 5.884293 4.247174 4.615828 6.142616 12.903280 20 C 5.219328 3.514507 3.596449 5.046631 12.117175 21 C 5.779443 4.611199 3.774422 2.380812 9.932680 22 C 6.748929 5.847996 4.853768 1.340659 8.902499 23 C 8.466513 7.978982 6.816996 2.306314 7.773491 24 C 8.875888 8.029770 7.005685 1.341122 6.860647 25 C 10.297903 9.337637 8.368774 2.437923 5.389211 26 C 11.291025 10.501863 9.453059 3.718488 4.831692 27 C 12.610203 11.724108 10.720513 4.859763 3.508435 28 C 13.021399 11.910451 11.023164 5.061150 2.592651 29 C 12.177386 10.903323 10.114915 4.215569 3.511317 30 C 10.808514 9.582118 8.764343 2.830480 4.833055 31 C 14.425210 13.261715 12.405118 6.459308 1.162649 32 H 2.151857 2.099506 3.123817 8.972262 16.451293 33 H 2.150246 3.234783 2.134740 6.587052 14.010840 34 H 4.297549 4.213126 3.686604 5.782221 13.141610 35 H 6.755613 5.623660 6.073287 7.772609 14.323118 36 H 6.289126 4.769019 4.187913 2.556131 9.726841 37 H 9.181926 8.875335 7.661687 3.343363 7.713118 38 H 11.135213 10.560056 9.426174 4.078259 5.630445 39 H 13.405774 12.627880 11.576569 5.823509 3.489492 40 H 12.677430 11.249913 10.567319 4.853361 3.494077 41 H 10.217234 8.837872 8.125459 2.466303 5.652254 42 H 4.205603 2.495219 2.051398 4.784258 11.990566 43 H 3.979099 3.229667 2.077370 4.562535 11.826782 11 12 13 14 15 11 C 0.000000 12 C 2.088457 0.000000 13 C 3.467127 2.520382 0.000000 14 C 4.331209 3.272424 1.549100 0.000000 15 C 4.197933 3.789799 2.563925 1.567608 0.000000 16 C 4.359290 3.987300 3.594758 2.568909 1.398665 17 C 4.865109 4.992745 4.740678 3.842020 2.402044 18 C 5.270325 5.754752 5.126407 4.372845 2.805244 19 C 5.094465 5.582592 4.443670 3.856694 2.414448 20 C 4.555687 4.672267 3.167934 2.590067 1.395995 21 C 5.683086 4.650620 2.497721 1.477170 2.430248 22 C 6.841525 5.525108 3.573343 2.570400 3.619477 23 C 8.829348 7.179944 5.636239 4.736664 5.850178 24 C 9.032291 7.608855 5.684383 4.795287 5.765605 25 C 10.395456 9.033562 7.003005 6.163802 7.039592 26 C 11.501874 9.999964 8.121918 7.299669 8.250574 27 C 12.768030 11.322883 9.357368 8.558943 9.445792 28 C 13.035736 11.765451 9.617707 8.842169 9.597278 29 C 12.076957 10.963013 8.699200 7.936632 8.584321 30 C 10.733993 9.593233 7.358480 6.563258 7.254019 31 C 14.409159 13.173200 10.989900 10.236571 10.950803 32 H 1.081662 3.132520 4.454498 5.288964 4.951191 33 H 3.148755 1.080261 2.851372 3.381482 4.183789 34 H 4.495537 3.750955 3.826650 2.794635 2.179423 35 H 6.070047 6.719728 6.202507 5.456457 3.889313 36 H 5.966224 5.261961 2.903385 2.194331 2.670983 37 H 9.653213 7.895740 6.547698 5.682474 6.812163 38 H 11.472839 9.833337 8.165061 7.347386 8.390805 39 H 13.634099 12.106133 10.237497 9.447051 10.378449 40 H 12.468890 11.504816 9.151861 8.429703 8.954593 41 H 10.031596 9.052947 6.724271 5.950674 6.516519 42 H 3.743192 3.334148 1.087995 2.176597 2.831179 43 H 4.104631 2.768884 1.092930 2.152747 3.496361 16 17 18 19 20 16 C 0.000000 17 C 1.387625 0.000000 18 C 2.433546 1.397706 0.000000 19 C 2.781916 2.382444 1.379424 0.000000 20 C 2.399083 2.735342 2.385260 1.366844 0.000000 21 C 3.548616 4.683805 4.985480 4.265285 2.995685 22 C 4.494200 5.664595 6.085049 5.477541 4.290444 23 C 6.438231 7.627545 8.225706 7.781526 6.662788 24 C 6.545474 7.628222 7.995065 7.385104 6.304503 25 C 7.849947 8.842976 9.088897 8.419663 7.416348 26 C 8.972060 10.000545 10.339821 9.739731 8.728912 27 C 10.197099 11.162415 11.410211 10.767242 9.812463 28 C 10.434996 11.299409 11.376221 10.641056 9.766472 29 C 9.494087 10.295084 10.257366 9.451699 8.617813 30 C 8.168747 9.027526 9.058591 8.270205 7.368009 31 C 11.794472 12.610688 12.625836 11.871958 11.049508 32 H 5.015809 5.263312 5.522354 5.419057 5.114828 33 H 4.315126 5.463082 6.371377 6.249218 5.255895 34 H 1.083455 2.129217 3.399102 3.863833 3.399712 35 H 3.400005 2.144701 1.089376 2.175051 3.388291 36 H 3.947444 4.863623 4.854314 3.899635 2.687713 37 H 7.294976 8.489246 9.166260 8.793334 7.690980 38 H 9.016877 10.113466 10.591166 10.078548 9.026029 39 H 11.078732 12.067821 12.376075 11.775419 10.810036 40 H 9.909672 10.613244 10.434873 9.566233 8.822330 41 H 7.502980 8.294218 8.211665 7.350232 6.485714 42 H 4.062439 5.021582 5.109818 4.182254 2.926739 43 H 4.460128 5.698395 6.168071 5.493029 4.181490 21 22 23 24 25 21 C 0.000000 22 C 1.384049 0.000000 23 C 3.798056 2.429456 0.000000 24 C 3.533203 2.226457 1.401135 0.000000 25 C 4.809946 3.607087 2.553373 1.471687 0.000000 26 C 6.029845 4.734287 3.021495 2.509334 1.401771 27 C 7.227400 5.991110 4.406483 3.778731 2.422400 28 C 7.420662 6.334918 5.219898 4.268026 2.796562 29 C 6.474009 5.549417 4.970881 3.758564 2.422668 30 C 5.107972 4.164744 3.794786 2.479463 1.402336 31 C 8.800320 7.748980 6.624667 5.698007 4.226564 32 H 6.612181 7.822704 9.868418 10.026682 11.370396 33 H 4.659937 5.286392 6.627933 7.229706 8.674686 34 H 3.876748 4.599206 6.247284 6.584572 7.953958 35 H 6.015880 7.072170 9.158876 8.894527 9.925261 36 H 1.085042 2.090109 4.464286 3.872879 4.928419 37 H 4.844359 3.492217 1.081491 2.236801 2.942425 38 H 6.214783 4.851178 2.716692 2.747934 2.167247 39 H 8.163511 6.880975 5.061178 4.655233 3.406113 40 H 6.953641 6.190207 5.916237 4.626638 3.406796 41 H 4.475364 3.773419 4.067887 2.668585 2.149013 42 H 2.700436 3.899404 6.110559 5.917966 7.111092 43 H 2.771055 3.490835 5.224063 5.394425 6.707710 26 27 28 29 30 26 C 0.000000 27 C 1.386035 0.000000 28 C 2.411211 1.401712 0.000000 29 C 2.791680 2.428892 1.402197 0.000000 30 C 2.417447 2.791108 2.410772 1.385363 0.000000 31 C 3.717766 2.451242 1.430003 2.453288 3.718383 32 H 12.508349 13.758184 13.977451 12.975031 11.646311 33 H 9.527421 10.878612 11.437283 10.744973 9.375947 34 H 8.961287 10.242070 10.620738 9.793174 8.447618 35 H 11.171768 12.195117 12.107091 10.971917 9.829119 36 H 6.257237 7.328075 7.315548 6.221073 4.922441 37 H 2.889525 4.223399 5.272108 5.308797 4.318533 38 H 1.084686 2.129673 3.386516 3.876240 3.408356 39 H 2.148121 1.084455 2.158262 3.410871 3.875549 40 H 3.876273 3.410808 2.158622 1.084606 2.148084 41 H 3.396355 3.875196 3.397210 2.146668 1.084153 42 H 8.315441 9.464814 9.574246 8.553660 7.267455 43 H 7.718046 8.967653 9.325593 8.514259 7.189534 31 32 33 34 35 31 C 0.000000 32 H 15.336960 0.000000 33 H 12.855778 4.164478 0.000000 34 H 12.007332 5.225030 3.854661 0.000000 35 H 13.312419 6.176586 7.358272 4.266659 0.000000 36 H 8.632398 6.801169 5.440470 4.512471 5.830858 37 H 6.604311 10.707690 7.238113 6.994960 10.083597 38 H 4.579016 12.509098 9.257163 8.876436 11.452483 39 H 2.672812 14.643387 11.596046 11.055545 13.162107 40 H 2.675669 13.316816 11.373841 10.309437 11.090700 41 H 4.597017 10.898271 8.947345 7.896048 8.969135 42 H 10.896844 4.585168 3.833819 4.529171 6.147908 43 H 10.699691 5.131885 2.765089 4.511866 7.251407 36 37 38 39 40 36 H 0.000000 37 H 5.542715 0.000000 38 H 6.614433 2.218322 0.000000 39 H 8.330013 4.666293 2.452140 0.000000 40 H 6.542922 6.333891 4.960796 4.305510 0.000000 41 H 4.111099 4.801415 4.302194 4.959648 2.479742 42 H 2.680094 7.085556 8.488760 10.398077 8.890186 43 H 3.317317 6.054681 7.680494 9.790008 9.045070 41 42 43 41 H 0.000000 42 H 6.527264 0.000000 43 H 6.676249 1.782348 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): 0.3150512 0.0583377 0.0552083 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 2801.3843813339 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-83015.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= 37192323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 35. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2805 117. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 35. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3222 1005. Error on total polarization charges = 0.00821 SCF Done: E(RAPF) = -1753.54017657 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 0.000000439 0.000000015 0.000000069 2 9 -0.000001109 -0.000000441 0.000000528 3 9 -0.000000732 0.000000069 -0.000000204 4 8 -0.000000171 0.000000028 -0.000000074 5 1 -0.000000181 -0.000000098 0.000000129 6 7 -0.000000903 0.000000251 -0.000000605 7 7 -0.000000965 0.000000215 -0.000000590 8 7 -0.000000679 0.000000231 -0.000000512 9 7 0.000000374 -0.000000001 0.000000037 10 7 0.000001692 -0.000000064 0.000000418 11 6 -0.000001121 0.000000249 -0.000000626 12 6 -0.000000638 0.000000256 -0.000000540 13 6 -0.000000447 0.000000217 -0.000000460 14 6 -0.000000320 0.000000066 -0.000000145 15 6 -0.000000644 -0.000000131 0.000000021 16 6 -0.000000738 -0.000000188 0.000000204 17 6 -0.000001021 -0.000000307 0.000000353 18 6 -0.000001200 -0.000000368 0.000000319 19 6 -0.000001130 -0.000000163 0.000000092 20 6 -0.000000851 -0.000000124 -0.000000026 21 6 -0.000000122 0.000000017 -0.000000104 22 6 0.000000197 0.000000047 0.000000034 23 6 0.000000776 0.000000006 0.000000119 24 6 0.000000670 0.000000002 0.000000130 25 6 0.000000904 -0.000000005 0.000000193 26 6 0.000001237 -0.000000005 0.000000249 27 6 0.000001441 -0.000000018 0.000000318 28 6 0.000001314 -0.000000048 0.000000301 29 6 0.000000972 -0.000000032 0.000000252 30 6 0.000000776 -0.000000035 0.000000184 31 6 0.000001505 -0.000000033 0.000000419 32 1 -0.000001374 0.000000237 -0.000000677 33 1 -0.000000405 0.000000239 -0.000000480 34 1 -0.000000624 -0.000000210 0.000000237 35 1 -0.000001390 -0.000000439 0.000000461 36 1 -0.000000229 0.000000048 -0.000000118 37 1 0.000001004 0.000000006 0.000000190 38 1 0.000001340 0.000000007 0.000000255 39 1 0.000001695 -0.000000014 0.000000366 40 1 0.000000874 -0.000000047 0.000000259 41 1 0.000000515 -0.000000026 0.000000146 42 1 -0.000000534 0.000000266 -0.000000554 43 1 -0.000000196 0.000000324 -0.000000568 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001695 RMS 0.000000583 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 0.000000008 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 32 DE= 4.55D-12 DEPred=-4.01D-12 R=-1.14D+00 Trust test=-1.14D+00 RLast= 5.51D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 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 --- 0.00065 0.00327 0.00463 0.00565 0.00927 Eigenvalues --- 0.01189 0.01477 0.01530 0.01715 0.01786 Eigenvalues --- 0.01810 0.01854 0.01927 0.02019 0.02062 Eigenvalues --- 0.02064 0.02127 0.02132 0.02140 0.02169 Eigenvalues --- 0.02171 0.02180 0.02200 0.02207 0.02237 Eigenvalues --- 0.02287 0.02328 0.02417 0.02474 0.02491 Eigenvalues --- 0.02510 0.03707 0.04520 0.04902 0.05515 Eigenvalues --- 0.05736 0.06220 0.06507 0.07201 0.07331 Eigenvalues --- 0.07806 0.08345 0.09475 0.11989 0.12797 Eigenvalues --- 0.15425 0.15656 0.15851 0.15952 0.15966 Eigenvalues --- 0.15993 0.16002 0.16005 0.16018 0.16120 Eigenvalues --- 0.16169 0.16519 0.18755 0.20747 0.22041 Eigenvalues --- 0.22680 0.22965 0.23314 0.23527 0.23694 Eigenvalues --- 0.23919 0.24060 0.24245 0.24757 0.24950 Eigenvalues --- 0.25103 0.25119 0.25460 0.25831 0.25979 Eigenvalues --- 0.27232 0.28001 0.31799 0.32941 0.34279 Eigenvalues --- 0.34483 0.34621 0.34963 0.35194 0.35315 Eigenvalues --- 0.35358 0.35375 0.35448 0.35527 0.35699 Eigenvalues --- 0.35818 0.35896 0.36311 0.36800 0.39617 Eigenvalues --- 0.40173 0.40720 0.41173 0.41721 0.42361 Eigenvalues --- 0.43171 0.43850 0.44613 0.45462 0.45600 Eigenvalues --- 0.46396 0.46533 0.46704 0.47003 0.48598 Eigenvalues --- 0.49374 0.50847 0.51532 0.51867 0.52155 Eigenvalues --- 0.53694 0.54264 0.54471 0.55328 0.56699 Eigenvalues --- 0.59877 0.65860 1.26299 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-8.86275175D-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= 6.51606338D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001592 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35230 0.00000 0.00000 0.00000 0.00000 3.35230 R2 3.19339 -0.00000 0.00000 -0.00000 -0.00000 3.19339 R3 2.54305 -0.00000 0.00000 0.00000 0.00000 2.54305 R4 2.58660 0.00000 0.00000 0.00000 0.00000 2.58660 R5 1.82708 0.00000 0.00000 0.00000 0.00000 1.82708 R6 2.66304 -0.00000 0.00000 0.00000 0.00000 2.66304 R7 2.56909 -0.00000 0.00000 0.00000 0.00000 2.56909 R8 2.49445 0.00000 0.00000 0.00000 0.00000 2.49445 R9 2.55544 0.00000 0.00000 0.00000 0.00000 2.55544 R10 2.49580 -0.00000 0.00000 -0.00000 -0.00000 2.49580 R11 2.54688 -0.00000 0.00000 0.00000 0.00000 2.54688 R12 2.72366 0.00000 0.00000 0.00000 0.00000 2.72366 R13 2.53348 -0.00000 0.00000 0.00000 0.00000 2.53348 R14 2.53435 -0.00000 0.00000 -0.00000 -0.00000 2.53435 R15 2.19709 -0.00000 0.00000 -0.00000 -0.00000 2.19709 R16 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 R17 2.04140 0.00000 0.00000 0.00000 0.00000 2.04140 R18 2.92738 -0.00000 0.00000 0.00000 0.00000 2.92738 R19 2.05601 0.00000 0.00000 0.00000 0.00000 2.05601 R20 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R21 2.96235 0.00000 0.00000 -0.00000 -0.00000 2.96235 R22 2.79145 -0.00000 0.00000 0.00000 0.00000 2.79145 R23 2.64309 -0.00000 0.00000 -0.00000 -0.00000 2.64309 R24 2.63805 0.00000 0.00000 0.00000 0.00000 2.63805 R25 2.62223 -0.00000 0.00000 0.00000 0.00000 2.62223 R26 2.04743 -0.00000 0.00000 -0.00000 -0.00000 2.04743 R27 2.64128 -0.00000 0.00000 -0.00000 -0.00000 2.64128 R28 2.60673 -0.00000 0.00000 0.00000 0.00000 2.60673 R29 2.05862 -0.00000 0.00000 -0.00000 -0.00000 2.05862 R30 2.58296 0.00000 0.00000 0.00000 0.00000 2.58296 R31 2.61547 0.00000 0.00000 -0.00000 -0.00000 2.61547 R32 2.05043 0.00000 0.00000 0.00000 0.00000 2.05043 R33 2.64776 0.00000 0.00000 -0.00000 -0.00000 2.64776 R34 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04372 R35 2.78109 -0.00000 0.00000 -0.00000 -0.00000 2.78109 R36 2.64896 0.00000 0.00000 -0.00000 -0.00000 2.64896 R37 2.65003 -0.00000 0.00000 -0.00000 -0.00000 2.65003 R38 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R39 2.04976 -0.00000 0.00000 0.00000 0.00000 2.04976 R40 2.64885 -0.00000 0.00000 0.00000 0.00000 2.64885 R41 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 R42 2.64977 0.00000 0.00000 0.00000 0.00000 2.64977 R43 2.70231 0.00000 0.00000 0.00000 0.00000 2.70231 R44 2.61796 0.00000 0.00000 0.00000 0.00000 2.61796 R45 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R46 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 A1 1.55406 -0.00000 0.00000 -0.00000 -0.00000 1.55406 A2 1.90318 -0.00000 0.00000 -0.00000 -0.00000 1.90318 A3 1.78730 -0.00000 0.00000 -0.00000 -0.00000 1.78730 A4 1.78511 0.00000 0.00000 0.00000 0.00000 1.78511 A5 1.91530 -0.00000 0.00000 -0.00000 -0.00000 1.91530 A6 2.11135 -0.00000 0.00000 0.00000 0.00000 2.11135 A7 2.25599 0.00000 0.00000 0.00000 0.00000 2.25599 A8 1.95899 0.00000 0.00000 -0.00000 -0.00000 1.95899 A9 2.01127 -0.00000 0.00000 -0.00000 -0.00000 2.01127 A10 2.15100 -0.00000 0.00000 -0.00000 -0.00000 2.15100 A11 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 A12 1.92579 0.00000 0.00000 0.00000 0.00000 1.92579 A13 2.21563 0.00000 0.00000 0.00000 0.00000 2.21563 A14 2.14177 -0.00000 0.00000 -0.00000 -0.00000 2.14177 A15 1.96121 0.00000 0.00000 0.00000 0.00000 1.96121 A16 1.87759 -0.00000 0.00000 -0.00000 -0.00000 1.87759 A17 1.90844 0.00000 0.00000 0.00000 0.00000 1.90844 A18 1.92025 0.00000 0.00000 -0.00000 -0.00000 1.92025 A19 1.88301 -0.00000 0.00000 0.00000 0.00000 1.88301 A20 1.91322 -0.00000 0.00000 -0.00000 -0.00000 1.91322 A21 1.83668 -0.00000 0.00000 -0.00000 -0.00000 1.83668 A22 1.95111 0.00000 0.00000 0.00000 0.00000 1.95111 A23 1.95709 -0.00000 0.00000 -0.00000 -0.00000 1.95709 A24 1.93205 -0.00000 0.00000 -0.00000 -0.00000 1.93205 A25 1.94124 0.00000 0.00000 -0.00000 -0.00000 1.94124 A26 1.84783 -0.00000 0.00000 0.00000 0.00000 1.84783 A27 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A28 2.12471 -0.00000 0.00000 0.00000 0.00000 2.12471 A29 2.06449 -0.00000 0.00000 -0.00000 -0.00000 2.06449 A30 2.07877 0.00000 0.00000 0.00000 0.00000 2.07877 A31 2.13463 -0.00000 0.00000 -0.00000 -0.00000 2.13463 A32 2.06800 -0.00000 0.00000 0.00000 0.00000 2.06800 A33 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 A34 2.09014 -0.00000 0.00000 -0.00000 -0.00000 2.09014 A35 2.12551 0.00000 0.00000 0.00000 0.00000 2.12551 A36 2.06223 0.00000 0.00000 0.00000 0.00000 2.06223 A37 2.07059 -0.00000 0.00000 0.00000 0.00000 2.07059 A38 2.14851 -0.00000 0.00000 -0.00000 -0.00000 2.14851 A39 2.10451 -0.00000 0.00000 -0.00000 -0.00000 2.10451 A40 2.05822 0.00000 0.00000 -0.00000 -0.00000 2.05822 A41 2.09790 -0.00000 0.00000 -0.00000 -0.00000 2.09790 A42 2.12628 0.00000 0.00000 0.00000 0.00000 2.12628 A43 2.23152 0.00000 0.00000 -0.00000 -0.00000 2.23152 A44 2.04219 -0.00000 0.00000 0.00000 0.00000 2.04219 A45 2.00945 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2.09332 A64 2.09530 -0.00000 0.00000 0.00000 0.00000 2.09530 A65 2.09279 -0.00000 0.00000 -0.00000 -0.00000 2.09279 A66 2.09509 0.00000 0.00000 -0.00000 -0.00000 2.09509 A67 2.08961 -0.00000 0.00000 -0.00000 -0.00000 2.08961 A68 2.09299 -0.00000 0.00000 -0.00000 -0.00000 2.09299 A69 2.10059 0.00000 0.00000 0.00000 0.00000 2.10059 A70 2.10656 -0.00000 0.00000 -0.00000 -0.00000 2.10656 A71 2.07776 0.00000 0.00000 0.00000 0.00000 2.07776 A72 2.09887 -0.00000 0.00000 0.00000 0.00000 2.09887 A73 3.14103 -0.00000 0.00000 0.00000 0.00000 3.14103 A74 3.14140 0.00000 0.00000 -0.00000 -0.00000 3.14140 D1 -0.00587 -0.00000 0.00000 -0.00000 -0.00000 -0.00587 D2 3.08322 -0.00000 0.00000 -0.00000 -0.00000 3.08322 D3 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00002 D4 3.13368 0.00000 0.00000 -0.00000 -0.00000 3.13367 D5 -2.88767 0.00000 0.00000 -0.00000 -0.00000 -2.88767 D6 -0.78937 -0.00000 0.00000 -0.00000 -0.00000 -0.78937 D7 1.28275 -0.00000 0.00000 -0.00000 -0.00000 1.28275 D8 0.00254 0.00000 0.00000 0.00000 0.00000 0.00254 D9 3.13691 -0.00000 0.00000 -0.00000 -0.00000 3.13691 D10 -0.00479 -0.00000 0.00000 0.00000 0.00000 -0.00479 D11 3.13760 -0.00000 0.00000 -0.00000 -0.00000 3.13760 D12 -0.00371 0.00000 0.00000 0.00000 0.00000 -0.00371 D13 -3.11300 -0.00000 0.00000 -0.00000 -0.00000 -3.11301 D14 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D15 -3.13381 0.00000 0.00000 0.00000 0.00000 -3.13381 D16 0.00565 0.00000 0.00000 -0.00000 -0.00000 0.00565 D17 -3.13670 0.00000 0.00000 0.00000 0.00000 -3.13670 D18 3.11148 0.00000 0.00000 0.00000 0.00000 3.11148 D19 -0.03087 0.00000 0.00000 0.00000 0.00000 -0.03087 D20 1.78450 0.00000 0.00000 0.00000 0.00000 1.78450 D21 -0.33169 0.00000 0.00000 0.00000 0.00000 -0.33169 D22 -2.40830 0.00000 0.00000 0.00000 0.00000 -2.40830 D23 -1.31783 0.00000 0.00000 0.00000 0.00000 -1.31783 D24 2.84916 0.00000 0.00000 0.00000 0.00000 2.84917 D25 0.77256 0.00000 0.00000 0.00000 0.00000 0.77256 D26 0.01030 0.00000 0.00000 0.00000 0.00000 0.01030 D27 -3.08101 0.00000 0.00000 0.00000 0.00000 -3.08101 D28 -0.01048 -0.00000 0.00000 -0.00000 -0.00000 -0.01049 D29 3.14124 -0.00000 0.00000 0.00000 0.00000 3.14124 D30 1.13830 0.00000 0.00000 -0.00000 -0.00000 1.13830 D31 -0.97254 -0.00000 0.00000 -0.00000 -0.00000 -0.97254 D32 -3.02178 0.00000 0.00000 -0.00000 -0.00000 -3.02178 D33 -3.05331 0.00000 0.00000 -0.00000 -0.00000 -3.05331 D34 1.11904 -0.00000 0.00000 -0.00000 -0.00000 1.11904 D35 -0.93020 -0.00000 0.00000 -0.00000 -0.00000 -0.93020 D36 -0.96681 0.00000 0.00000 -0.00000 -0.00000 -0.96681 D37 -3.07764 -0.00000 0.00000 -0.00000 -0.00000 -3.07764 D38 1.15630 -0.00000 0.00000 -0.00000 -0.00000 1.15630 D39 -0.04753 -0.00000 0.00000 -0.00000 -0.00000 -0.04753 D40 -3.13099 -0.00000 0.00000 -0.00000 -0.00000 -3.13099 D41 1.99401 -0.00000 0.00000 -0.00000 -0.00000 1.99401 D42 -1.08944 -0.00000 0.00000 -0.00000 -0.00000 -1.08945 D43 -2.18343 0.00000 0.00000 -0.00000 -0.00000 -2.18343 D44 1.01629 0.00000 0.00000 -0.00000 -0.00000 1.01629 D45 0.10671 0.00000 0.00000 0.00000 0.00000 0.10671 D46 -3.02533 0.00000 0.00000 0.00000 0.00000 -3.02533 D47 -1.94464 0.00000 0.00000 0.00000 0.00000 -1.94464 D48 1.20651 0.00000 0.00000 0.00000 0.00000 1.20651 D49 2.23879 0.00000 0.00000 0.00000 0.00000 2.23880 D50 -0.89325 0.00000 0.00000 0.00000 0.00000 -0.89324 D51 -3.10837 0.00000 0.00000 0.00000 0.00000 -3.10837 D52 -0.03198 0.00000 0.00000 0.00000 0.00000 -0.03198 D53 -0.02292 0.00000 0.00000 -0.00000 -0.00000 -0.02292 D54 3.05347 0.00000 0.00000 0.00000 0.00000 3.05347 D55 0.05954 -0.00000 0.00000 -0.00000 -0.00000 0.05954 D56 -3.12445 -0.00000 0.00000 -0.00000 -0.00000 -3.12445 D57 -3.02482 -0.00000 0.00000 -0.00000 -0.00000 -3.02482 D58 0.07438 -0.00000 0.00000 -0.00000 -0.00000 0.07438 D59 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D60 -0.05974 -0.00000 0.00000 0.00000 0.00000 -0.05974 D61 0.06246 -0.00000 0.00000 -0.00000 -0.00000 0.06246 D62 -3.13865 -0.00000 0.00000 0.00000 0.00000 -3.13865 D63 -3.11027 0.00000 0.00000 -0.00000 -0.00000 -3.11027 D64 0.09459 0.00000 0.00000 -0.00000 -0.00000 0.09458 D65 0.09164 0.00000 0.00000 -0.00000 -0.00000 0.09164 D66 -2.98669 -0.00000 0.00000 -0.00000 -0.00000 -2.98669 D67 -0.04002 0.00000 0.00000 0.00000 0.00000 -0.04002 D68 3.03529 0.00000 0.00000 0.00000 0.00000 3.03529 D69 3.05567 0.00000 0.00000 0.00000 0.00000 3.05567 D70 -0.04259 0.00000 0.00000 0.00000 0.00000 -0.04259 D71 0.07943 0.00000 0.00000 -0.00000 -0.00000 0.07943 D72 -3.11919 0.00000 0.00000 -0.00000 -0.00000 -3.11919 D73 -3.07156 0.00000 0.00000 -0.00000 -0.00000 -3.07156 D74 0.01300 0.00000 0.00000 -0.00000 -0.00000 0.01300 D75 0.00590 -0.00000 0.00000 0.00000 0.00000 0.00590 D76 3.13674 0.00000 0.00000 -0.00000 -0.00000 3.13674 D77 -3.12697 -0.00000 0.00000 0.00000 0.00000 -3.12697 D78 0.00386 0.00000 0.00000 0.00000 0.00000 0.00386 D79 -3.07754 0.00000 0.00000 0.00002 0.00002 -3.07752 D80 0.06395 0.00000 0.00000 0.00002 0.00002 0.06398 D81 0.07537 0.00000 0.00000 0.00003 0.00003 0.07540 D82 -3.06632 0.00000 0.00000 0.00002 0.00002 -3.06629 D83 -3.13895 -0.00000 0.00000 0.00000 0.00000 -3.13895 D84 0.00829 0.00000 0.00000 0.00000 0.00000 0.00829 D85 0.00274 -0.00000 0.00000 0.00000 0.00000 0.00274 D86 -3.13320 0.00000 0.00000 0.00000 0.00000 -3.13320 D87 3.13923 -0.00000 0.00000 -0.00000 -0.00000 3.13923 D88 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00124 D89 -0.00245 -0.00000 0.00000 -0.00000 -0.00000 -0.00245 D90 3.14026 0.00000 0.00000 -0.00000 -0.00000 3.14026 D91 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00102 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13505 -0.00000 0.00000 -0.00000 -0.00000 3.13504 D94 -0.00463 -0.00000 0.00000 -0.00000 -0.00000 -0.00463 D95 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D96 3.14135 -0.00000 0.00000 0.00000 0.00000 3.14135 D97 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D98 -0.00215 -0.00000 0.00000 -0.00000 -0.00000 -0.00215 D99 0.00130 -0.00000 0.00000 0.00000 0.00000 0.00130 D100 -3.14099 -0.00000 0.00000 0.00000 0.00000 -3.14099 D101 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D102 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D103 0.00045 0.00000 0.00000 0.00000 0.00000 0.00045 D104 3.14091 0.00000 0.00000 0.00000 0.00000 3.14092 D105 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D106 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-9.383222D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188299 5.347830 7.722855 2 9 0 -0.344090 7.422920 1.453274 3 9 0 2.950017 10.166725 4.809993 4 8 0 2.719515 5.927455 5.037972 5 1 0 1.771454 5.742811 4.994540 6 7 0 5.179231 6.080568 1.628704 7 7 0 4.919260 8.144658 2.520674 8 7 0 4.750542 7.192476 3.465953 9 7 0 1.879730 7.719599 8.749509 10 7 0 -0.096601 9.160459 15.950383 11 6 0 5.173797 7.427107 1.441491 12 6 0 4.904917 5.972059 2.915327 13 6 0 4.413372 7.545201 4.822138 14 6 0 2.912823 7.320035 5.134174 15 6 0 2.012012 8.104093 4.118701 16 6 0 1.196085 7.402888 3.224923 17 6 0 0.435488 8.112373 2.306432 18 6 0 0.408451 9.509779 2.296057 19 6 0 1.248417 10.183513 3.158234 20 6 0 2.047294 9.496764 4.029115 21 6 0 2.560822 7.839703 6.471362 22 6 0 2.201589 7.117192 7.595871 23 6 0 1.753332 5.496161 9.349034 24 6 0 1.635888 6.839038 9.731222 25 6 0 1.266570 7.314691 11.074063 26 6 0 1.078619 6.427626 12.143057 27 6 0 0.727868 6.898031 13.398759 28 6 0 0.560141 8.274454 13.603998 29 6 0 0.748075 9.170783 12.542192 30 6 0 1.098233 8.689872 11.291055 31 6 0 0.198006 8.763481 14.898068 32 1 0 5.368850 7.893617 0.485293 33 1 0 4.809610 5.058631 3.484124 34 1 0 1.179773 6.320368 3.182972 35 1 0 -0.313655 10.013233 1.654311 36 1 0 2.573267 8.916985 6.600304 37 1 0 1.594791 4.613723 9.953839 38 1 0 1.209432 5.359461 12.007211 39 1 0 0.584721 6.206686 14.221921 40 1 0 0.618274 10.235437 12.703546 41 1 0 1.245072 9.375143 10.463872 42 1 0 4.669887 8.593159 4.962553 43 1 0 4.995822 6.929211 5.511923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072952 0.000000 3 F 5.682141 5.444922 0.000000 4 O 2.797633 4.946934 4.251649 0.000000 5 H 2.788095 4.454083 4.581930 0.966850 0.000000 6 N 6.827976 5.686806 5.637967 4.206751 4.801654 7 N 6.507156 5.418773 3.634234 4.011441 4.668786 8 N 5.299908 5.482633 3.727532 2.862970 3.648709 9 N 2.602792 7.633377 4.759592 4.206248 4.244904 10 N 9.351424 14.602961 11.593220 11.724484 11.627573 11 C 7.258934 5.517902 4.878269 4.605120 5.199707 12 C 5.557157 5.638676 5.000662 3.046899 3.767529 13 C 4.265389 5.830750 3.002323 2.352199 3.202821 14 C 3.334036 4.916004 2.865331 1.409220 1.951885 15 C 4.540704 3.622115 2.369006 2.466450 2.529944 16 C 5.043724 2.347612 3.636965 2.790142 2.493682 17 C 6.328719 1.345721 4.100126 4.177554 3.824337 18 C 7.066811 2.373096 3.634695 5.068744 4.830076 19 C 6.715875 3.614394 2.371503 4.879710 4.833779 20 C 5.556730 4.080994 1.368768 3.769568 3.885910 21 C 2.813262 5.813212 2.885593 2.395096 2.683480 22 C 1.773963 6.656235 4.197727 2.868200 2.973359 23 C 1.689869 8.393724 6.621866 4.439006 4.361511 24 C 2.561718 8.531451 6.084318 4.902226 4.863769 25 C 3.993585 9.755282 7.085665 6.361592 6.299707 26 C 4.683539 10.829874 8.441376 7.309237 7.214589 27 C 6.062332 12.004967 9.454587 8.649360 8.547192 28 C 6.767855 12.214043 9.307347 9.140464 9.055344 29 C 6.317850 11.278828 8.101071 8.409463 8.352566 30 C 5.008946 10.023343 6.900316 7.025706 6.984590 31 C 8.192168 13.522332 10.550446 10.565157 10.472824 32 H 8.305374 5.813452 5.451678 5.622424 6.156341 33 H 4.992169 6.022860 5.595413 2.745506 3.461193 34 H 4.751157 2.555315 4.536013 2.442583 1.991341 35 H 8.053135 2.598281 4.542404 6.110880 5.808727 36 H 3.761275 6.102059 2.215627 3.376323 3.646473 37 H 2.422490 9.160265 7.689709 5.211204 5.089273 38 H 4.394772 10.865398 8.828328 7.153548 7.045593 39 H 6.748848 12.860025 10.481456 9.432933 9.314938 40 H 7.152690 11.636367 8.231035 9.040738 8.996793 41 H 4.962067 9.355613 5.958170 6.595523 6.586692 42 H 4.930488 6.230929 2.336095 3.303880 4.065271 43 H 3.907834 6.725403 3.893523 2.531742 3.474447 6 7 8 9 10 6 N 0.000000 7 N 2.263551 0.000000 8 N 2.189885 1.352282 0.000000 9 N 8.017418 6.943903 6.036173 0.000000 10 N 15.570184 14.371771 13.536202 7.604904 0.000000 11 C 1.359502 1.320721 2.081500 8.021443 15.533498 12 C 1.320008 2.208199 1.347753 6.800245 14.321095 13 C 3.595791 2.431462 1.441298 4.676964 12.115558 14 C 4.354446 3.396494 2.485245 3.781214 11.376915 15 C 4.508438 3.317744 2.959168 4.648625 12.064447 16 C 4.490200 3.861116 3.568828 5.575727 12.911136 17 C 5.204867 4.489004 4.561841 6.614631 13.694489 18 C 5.913137 4.718199 5.058884 6.856854 13.668129 19 C 5.884294 4.247175 4.615828 6.142620 12.903286 20 C 5.219329 3.514509 3.596449 5.046633 12.117179 21 C 5.779443 4.611199 3.774422 2.380812 9.932680 22 C 6.748928 5.847995 4.853767 1.340659 8.902499 23 C 8.466511 7.978981 6.816993 2.306314 7.773490 24 C 8.875886 8.029768 7.005683 1.341122 6.860647 25 C 10.297901 9.337636 8.368771 2.437923 5.389211 26 C 11.291018 10.501856 9.453050 3.718487 4.831692 27 C 12.610197 11.724102 10.720506 4.859762 3.508435 28 C 13.021397 11.910450 11.023162 5.061150 2.592651 29 C 12.177389 10.903327 10.114918 4.215570 3.511317 30 C 10.808517 9.582123 8.764347 2.830481 4.833055 31 C 14.425208 13.261714 12.405116 6.459309 1.162649 32 H 2.151857 2.099506 3.123817 8.972262 16.451293 33 H 2.150246 3.234783 2.134740 6.587050 14.010836 34 H 4.297547 4.213126 3.686603 5.782224 13.141615 35 H 6.755612 5.623660 6.073286 7.772614 14.323129 36 H 6.289127 4.769020 4.187913 2.556131 9.726842 37 H 9.181924 8.875333 7.661684 3.343363 7.713116 38 H 11.135201 10.560044 9.426160 4.078257 5.630446 39 H 13.405765 12.627871 11.576558 5.823508 3.489492 40 H 12.677436 11.249921 10.567326 4.853362 3.494077 41 H 10.217242 8.837882 8.125468 2.466305 5.652254 42 H 4.205603 2.495219 2.051398 4.784257 11.990565 43 H 3.979099 3.229666 2.077370 4.562532 11.826778 11 12 13 14 15 11 C 0.000000 12 C 2.088457 0.000000 13 C 3.467127 2.520382 0.000000 14 C 4.331209 3.272424 1.549100 0.000000 15 C 4.197934 3.789799 2.563925 1.567608 0.000000 16 C 4.359290 3.987299 3.594758 2.568909 1.398665 17 C 4.865109 4.992744 4.740678 3.842020 2.402044 18 C 5.270325 5.754751 5.126407 4.372844 2.805244 19 C 5.094466 5.582592 4.443670 3.856694 2.414448 20 C 4.555689 4.672267 3.167934 2.590067 1.395995 21 C 5.683087 4.650620 2.497721 1.477170 2.430249 22 C 6.841525 5.525107 3.573341 2.570400 3.619479 23 C 8.829347 7.179941 5.636236 4.736663 5.850180 24 C 9.032290 7.608852 5.684381 4.795287 5.765607 25 C 10.395455 9.033559 7.003003 6.163802 7.039595 26 C 11.501868 9.999955 8.121909 7.299668 8.250579 27 C 12.768025 11.322875 9.357360 8.558942 9.445798 28 C 13.035735 11.765449 9.617705 8.842169 9.597281 29 C 12.076961 10.963016 8.699204 7.936633 8.584321 30 C 10.733997 9.593236 7.358485 6.563260 7.254019 31 C 14.409158 13.173198 10.989898 10.236572 10.950807 32 H 1.081662 3.132520 4.454498 5.288965 4.951192 33 H 3.148755 1.080261 2.851372 3.381481 4.183788 34 H 4.495537 3.750953 3.826649 2.794635 2.179423 35 H 6.070046 6.719727 6.202506 5.456457 3.889313 36 H 5.966225 5.261961 2.903386 2.194331 2.670984 37 H 9.653211 7.895737 6.547696 5.682474 6.812166 38 H 11.472828 9.833323 8.165045 7.347383 8.390813 39 H 13.634090 12.106123 10.237485 9.447050 10.378457 40 H 12.468897 11.504823 9.151870 8.429705 8.954591 41 H 10.031604 9.052955 6.724282 5.950677 6.516515 42 H 3.743192 3.334149 1.087995 2.176597 2.831179 43 H 4.104631 2.768884 1.092930 2.152747 3.496361 16 17 18 19 20 16 C 0.000000 17 C 1.387625 0.000000 18 C 2.433546 1.397706 0.000000 19 C 2.781916 2.382444 1.379424 0.000000 20 C 2.399083 2.735342 2.385260 1.366844 0.000000 21 C 3.548617 4.683806 4.985481 4.265286 2.995685 22 C 4.494202 5.664598 6.085052 5.477543 4.290445 23 C 6.438235 7.627550 8.225711 7.781530 6.662790 24 C 6.545478 7.628228 7.995070 7.385108 6.304505 25 C 7.849952 8.842983 9.088903 8.419668 7.416351 26 C 8.972071 10.000559 10.339836 9.739741 8.728917 27 C 10.197110 11.162430 11.410226 10.767252 9.812468 28 C 10.435001 11.299416 11.376228 10.641062 9.766476 29 C 9.494086 10.295083 10.257366 9.451700 8.617814 30 C 8.168745 9.027524 9.058589 8.270205 7.368009 31 C 11.794477 12.610695 12.625844 11.871965 11.049512 32 H 5.015810 5.263312 5.522354 5.419058 5.114829 33 H 4.315124 5.463081 6.371376 6.249217 5.255895 34 H 1.083455 2.129217 3.399102 3.863833 3.399712 35 H 3.400005 2.144701 1.089376 2.175051 3.388291 36 H 3.947444 4.863624 4.854315 3.899636 2.687713 37 H 7.294980 8.489251 9.166265 8.793338 7.690982 38 H 9.016893 10.113488 10.591186 10.078561 9.026035 39 H 11.078747 12.067841 12.376095 11.775432 10.810042 40 H 9.909667 10.613237 10.434867 9.566230 8.822329 41 H 7.502972 8.294206 8.211655 7.350226 6.485712 42 H 4.062439 5.021581 5.109818 4.182254 2.926739 43 H 4.460128 5.698394 6.168071 5.493029 4.181491 21 22 23 24 25 21 C 0.000000 22 C 1.384049 0.000000 23 C 3.798056 2.429456 0.000000 24 C 3.533203 2.226457 1.401135 0.000000 25 C 4.809946 3.607087 2.553373 1.471687 0.000000 26 C 6.029844 4.734286 3.021495 2.509334 1.401771 27 C 7.227399 5.991109 4.406482 3.778731 2.422400 28 C 7.420662 6.334918 5.219898 4.268025 2.796562 29 C 6.474010 5.549417 4.970880 3.758564 2.422668 30 C 5.107974 4.164745 3.794785 2.479463 1.402336 31 C 8.800320 7.748980 6.624666 5.698007 4.226563 32 H 6.612181 7.822704 9.868417 10.026681 11.370395 33 H 4.659936 5.286390 6.627929 7.229703 8.674682 34 H 3.876749 4.599208 6.247288 6.584576 7.953963 35 H 6.015881 7.072174 9.158883 8.894533 9.925269 36 H 1.085042 2.090109 4.464286 3.872879 4.928420 37 H 4.844359 3.492217 1.081491 2.236800 2.942424 38 H 6.214780 4.851176 2.716693 2.747934 2.167247 39 H 8.163509 6.880975 5.061178 4.655233 3.406113 40 H 6.953643 6.190209 5.916236 4.626638 3.406796 41 H 4.475367 3.773420 4.067886 2.668585 2.149013 42 H 2.700436 3.899402 6.110557 5.917964 7.111089 43 H 2.771054 3.490833 5.224059 5.394420 6.707705 26 27 28 29 30 26 C 0.000000 27 C 1.386035 0.000000 28 C 2.411211 1.401712 0.000000 29 C 2.791680 2.428892 1.402197 0.000000 30 C 2.417447 2.791108 2.410772 1.385363 0.000000 31 C 3.717766 2.451242 1.430003 2.453288 3.718383 32 H 12.508344 13.758179 13.977450 12.975035 11.646316 33 H 9.527412 10.878603 11.437279 10.744975 9.375949 34 H 8.961298 10.242081 10.620743 9.793173 8.447615 35 H 11.171786 12.195135 12.107101 10.971916 9.829117 36 H 6.257236 7.328074 7.315549 6.221075 4.922444 37 H 2.889525 4.223398 5.272107 5.308795 4.318531 38 H 1.084686 2.129673 3.386516 3.876240 3.408356 39 H 2.148121 1.084455 2.158262 3.410871 3.875549 40 H 3.876273 3.410808 2.158622 1.084606 2.148084 41 H 3.396355 3.875196 3.397210 2.146668 1.084153 42 H 8.315430 9.464805 9.574244 8.553665 7.267462 43 H 7.718031 8.967640 9.325589 8.514263 7.189540 31 32 33 34 35 31 C 0.000000 32 H 15.336960 0.000000 33 H 12.855774 4.164478 0.000000 34 H 12.007337 5.225030 3.854658 0.000000 35 H 13.312429 6.176587 7.358270 4.266659 0.000000 36 H 8.632399 6.801170 5.440470 4.512471 5.830859 37 H 6.604309 10.707688 7.238109 6.994964 10.083603 38 H 4.579017 12.509088 9.257149 8.876453 11.452507 39 H 2.672812 14.643379 11.596034 11.055560 13.162131 40 H 2.675669 13.316824 11.373846 10.309432 11.090693 41 H 4.597017 10.898280 8.947352 7.896039 8.969123 42 H 10.896843 4.585168 3.833820 4.529171 6.147907 43 H 10.699686 5.131884 2.765089 4.511865 7.251407 36 37 38 39 40 36 H 0.000000 37 H 5.542715 0.000000 38 H 6.614429 2.218324 0.000000 39 H 8.330011 4.666293 2.452141 0.000000 40 H 6.542926 6.333889 4.960796 4.305510 0.000000 41 H 4.111104 4.801413 4.302194 4.959648 2.479742 42 H 2.680095 7.085554 8.488743 10.398063 8.890198 43 H 3.317317 6.054677 7.680470 9.789990 9.045081 41 42 43 41 H 0.000000 42 H 6.527279 0.000000 43 H 6.676264 1.782348 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): 0.3150513 0.0583377 0.0552082 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 2801.3842897929 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-83015.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= 37192323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 754. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3402 2701. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1882. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3202 998. Error on total polarization charges = 0.00821 SCF Done: E(RAPF) = -1753.54017657 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 0.000000454 0.000000021 0.000000049 2 9 -0.000001112 -0.000000444 0.000000530 3 9 -0.000000757 0.000000041 -0.000000231 4 8 -0.000000182 0.000000025 -0.000000080 5 1 -0.000000178 -0.000000101 0.000000127 6 7 -0.000000910 0.000000254 -0.000000599 7 7 -0.000000975 0.000000241 -0.000000580 8 7 -0.000000671 0.000000234 -0.000000542 9 7 0.000000371 0.000000014 0.000000036 10 7 0.000001686 -0.000000057 0.000000431 11 6 -0.000001119 0.000000230 -0.000000617 12 6 -0.000000638 0.000000238 -0.000000527 13 6 -0.000000445 0.000000222 -0.000000469 14 6 -0.000000300 0.000000054 -0.000000154 15 6 -0.000000640 -0.000000095 0.000000032 16 6 -0.000000740 -0.000000217 0.000000208 17 6 -0.000001030 -0.000000340 0.000000335 18 6 -0.000001186 -0.000000306 0.000000327 19 6 -0.000001106 -0.000000231 0.000000126 20 6 -0.000000842 -0.000000063 -0.000000024 21 6 -0.000000126 0.000000054 -0.000000114 22 6 0.000000183 0.000000015 0.000000032 23 6 0.000000770 0.000000014 0.000000130 24 6 0.000000686 -0.000000011 0.000000149 25 6 0.000000896 -0.000000003 0.000000189 26 6 0.000001231 -0.000000003 0.000000252 27 6 0.000001426 -0.000000025 0.000000316 28 6 0.000001309 -0.000000035 0.000000317 29 6 0.000000987 -0.000000035 0.000000255 30 6 0.000000781 -0.000000028 0.000000195 31 6 0.000001517 -0.000000048 0.000000384 32 1 -0.000001377 0.000000240 -0.000000672 33 1 -0.000000400 0.000000243 -0.000000488 34 1 -0.000000621 -0.000000216 0.000000236 35 1 -0.000001398 -0.000000438 0.000000460 36 1 -0.000000229 0.000000046 -0.000000114 37 1 0.000000998 0.000000004 0.000000193 38 1 0.000001333 0.000000003 0.000000253 39 1 0.000001689 -0.000000017 0.000000362 40 1 0.000000882 -0.000000047 0.000000259 41 1 0.000000524 -0.000000025 0.000000151 42 1 -0.000000537 0.000000265 -0.000000552 43 1 -0.000000201 0.000000325 -0.000000569 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001689 RMS 0.000000583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000041 RMS 0.000000009 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 33 Trust test= 0.00D+00 RLast= 5.02D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 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 --- 0.00065 0.00330 0.00463 0.00581 0.00916 Eigenvalues --- 0.01190 0.01473 0.01529 0.01715 0.01786 Eigenvalues --- 0.01810 0.01847 0.01920 0.02018 0.02062 Eigenvalues --- 0.02064 0.02127 0.02132 0.02138 0.02167 Eigenvalues --- 0.02170 0.02173 0.02200 0.02207 0.02224 Eigenvalues --- 0.02288 0.02328 0.02420 0.02475 0.02491 Eigenvalues --- 0.02510 0.03701 0.04527 0.04902 0.05514 Eigenvalues --- 0.05749 0.06222 0.06509 0.07197 0.07339 Eigenvalues --- 0.07807 0.08344 0.09462 0.11837 0.12788 Eigenvalues --- 0.15400 0.15641 0.15849 0.15950 0.15966 Eigenvalues --- 0.15992 0.16002 0.16005 0.16017 0.16110 Eigenvalues --- 0.16170 0.16507 0.18749 0.20675 0.22041 Eigenvalues --- 0.22685 0.22965 0.23308 0.23511 0.23703 Eigenvalues --- 0.23923 0.24072 0.24264 0.24756 0.24953 Eigenvalues --- 0.25105 0.25122 0.25451 0.25828 0.25961 Eigenvalues --- 0.27255 0.28017 0.31778 0.32941 0.34281 Eigenvalues --- 0.34487 0.34618 0.34963 0.35195 0.35315 Eigenvalues --- 0.35357 0.35374 0.35448 0.35527 0.35689 Eigenvalues --- 0.35817 0.35898 0.36302 0.36790 0.39615 Eigenvalues --- 0.40253 0.40755 0.41175 0.41727 0.42362 Eigenvalues --- 0.43138 0.43838 0.44612 0.45465 0.45593 Eigenvalues --- 0.46399 0.46532 0.46708 0.46983 0.48613 Eigenvalues --- 0.49378 0.50844 0.51540 0.51892 0.52162 Eigenvalues --- 0.53661 0.54263 0.54461 0.55348 0.56702 Eigenvalues --- 0.59876 0.65934 1.26291 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-2.54955182D-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= 6.50897522D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003491 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35230 0.00000 0.00000 -0.00000 -0.00000 3.35230 R2 3.19339 0.00000 0.00000 0.00000 0.00000 3.19339 R3 2.54305 -0.00000 0.00000 -0.00000 -0.00000 2.54305 R4 2.58660 -0.00000 0.00000 -0.00000 -0.00000 2.58660 R5 1.82708 0.00000 0.00000 0.00000 0.00000 1.82708 R6 2.66304 0.00000 0.00000 -0.00000 -0.00000 2.66304 R7 2.56909 -0.00000 0.00000 -0.00000 -0.00000 2.56909 R8 2.49445 0.00000 0.00000 0.00000 0.00000 2.49445 R9 2.55544 -0.00000 0.00000 -0.00000 -0.00000 2.55544 R10 2.49580 -0.00000 0.00000 0.00000 0.00000 2.49580 R11 2.54688 0.00000 0.00000 -0.00000 -0.00000 2.54688 R12 2.72366 0.00000 0.00000 0.00000 0.00000 2.72366 R13 2.53348 -0.00000 0.00000 -0.00000 -0.00000 2.53348 R14 2.53435 0.00000 0.00000 0.00000 0.00000 2.53435 R15 2.19709 -0.00000 0.00000 -0.00000 -0.00000 2.19709 R16 2.04404 -0.00000 0.00000 -0.00000 -0.00000 2.04404 R17 2.04140 0.00000 0.00000 -0.00000 -0.00000 2.04140 R18 2.92738 -0.00000 0.00000 -0.00000 -0.00000 2.92738 R19 2.05601 -0.00000 0.00000 -0.00000 -0.00000 2.05601 R20 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R21 2.96235 -0.00000 0.00000 0.00000 0.00000 2.96235 R22 2.79145 0.00000 0.00000 -0.00000 -0.00000 2.79145 R23 2.64309 0.00000 0.00000 0.00000 0.00000 2.64309 R24 2.63805 0.00000 0.00000 -0.00000 -0.00000 2.63805 R25 2.62223 0.00000 0.00000 -0.00000 -0.00000 2.62223 R26 2.04743 0.00000 0.00000 0.00000 0.00000 2.04743 R27 2.64128 0.00000 0.00000 0.00000 0.00000 2.64128 R28 2.60673 -0.00000 0.00000 -0.00000 -0.00000 2.60673 R29 2.05862 -0.00000 0.00000 -0.00000 -0.00000 2.05862 R30 2.58296 -0.00000 0.00000 0.00000 0.00000 2.58296 R31 2.61547 0.00000 0.00000 0.00000 0.00000 2.61547 R32 2.05043 0.00000 0.00000 0.00000 0.00000 2.05043 R33 2.64776 -0.00000 0.00000 0.00000 0.00000 2.64776 R34 2.04372 0.00000 0.00000 0.00000 0.00000 2.04372 R35 2.78109 0.00000 0.00000 0.00000 0.00000 2.78109 R36 2.64896 0.00000 0.00000 0.00000 0.00000 2.64896 R37 2.65003 -0.00000 0.00000 0.00000 0.00000 2.65003 R38 2.61923 0.00000 0.00000 -0.00000 -0.00000 2.61923 R39 2.04976 0.00000 0.00000 -0.00000 -0.00000 2.04976 R40 2.64885 0.00000 0.00000 -0.00000 -0.00000 2.64885 R41 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 R42 2.64977 0.00000 0.00000 -0.00000 -0.00000 2.64977 R43 2.70231 0.00000 0.00000 -0.00000 -0.00000 2.70231 R44 2.61796 0.00000 0.00000 -0.00000 -0.00000 2.61796 R45 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R46 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 A1 1.55406 -0.00000 0.00000 0.00000 0.00000 1.55406 A2 1.90318 0.00000 0.00000 0.00000 0.00000 1.90318 A3 1.78730 -0.00000 0.00000 0.00000 0.00000 1.78730 A4 1.78511 -0.00000 0.00000 -0.00000 -0.00000 1.78511 A5 1.91530 0.00000 0.00000 0.00000 0.00000 1.91530 A6 2.11135 -0.00000 0.00000 -0.00000 -0.00000 2.11135 A7 2.25599 0.00000 0.00000 0.00000 0.00000 2.25599 A8 1.95899 0.00000 0.00000 0.00000 0.00000 1.95899 A9 2.01127 0.00000 0.00000 0.00000 0.00000 2.01127 A10 2.15100 -0.00000 0.00000 0.00000 0.00000 2.15100 A11 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A12 1.92579 -0.00000 0.00000 -0.00000 -0.00000 1.92579 A13 2.21563 0.00000 0.00000 -0.00000 -0.00000 2.21563 A14 2.14177 0.00000 0.00000 0.00000 0.00000 2.14177 A15 1.96121 -0.00000 0.00000 -0.00000 -0.00000 1.96121 A16 1.87759 -0.00000 0.00000 -0.00000 -0.00000 1.87759 A17 1.90844 0.00000 0.00000 0.00000 0.00000 1.90844 A18 1.92025 -0.00000 0.00000 -0.00000 -0.00000 1.92025 A19 1.88301 0.00000 0.00000 0.00000 0.00000 1.88301 A20 1.91322 -0.00000 0.00000 0.00000 0.00000 1.91322 A21 1.83668 0.00000 0.00000 0.00000 0.00000 1.83668 A22 1.95111 -0.00000 0.00000 -0.00000 -0.00000 1.95111 A23 1.95709 0.00000 0.00000 0.00000 0.00000 1.95709 A24 1.93205 0.00000 0.00000 -0.00000 -0.00000 1.93205 A25 1.94124 0.00000 0.00000 0.00000 0.00000 1.94124 A26 1.84783 -0.00000 0.00000 -0.00000 -0.00000 1.84783 A27 2.09257 -0.00000 0.00000 -0.00000 -0.00000 2.09257 A28 2.12471 0.00000 0.00000 -0.00000 -0.00000 2.12471 A29 2.06449 0.00000 0.00000 0.00000 0.00000 2.06449 A30 2.07877 0.00000 0.00000 -0.00000 -0.00000 2.07877 A31 2.13463 0.00000 0.00000 0.00000 0.00000 2.13463 A32 2.06800 -0.00000 0.00000 -0.00000 -0.00000 2.06800 A33 2.06601 0.00000 0.00000 -0.00000 -0.00000 2.06601 A34 2.09014 0.00000 0.00000 0.00000 0.00000 2.09014 A35 2.12551 -0.00000 0.00000 -0.00000 -0.00000 2.12551 A36 2.06223 -0.00000 0.00000 -0.00000 -0.00000 2.06223 A37 2.07059 -0.00000 0.00000 0.00000 0.00000 2.07059 A38 2.14851 0.00000 0.00000 -0.00000 -0.00000 2.14851 A39 2.10451 0.00000 0.00000 0.00000 0.00000 2.10451 A40 2.05822 0.00000 0.00000 0.00000 0.00000 2.05822 A41 2.09790 0.00000 0.00000 0.00000 0.00000 2.09790 A42 2.12628 -0.00000 0.00000 -0.00000 -0.00000 2.12628 A43 2.23152 0.00000 0.00000 0.00000 0.00000 2.23152 A44 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 A45 2.00945 -0.00000 0.00000 -0.00000 -0.00000 2.00945 A46 1.96576 0.00000 0.00000 -0.00000 -0.00000 1.96576 A47 2.19048 0.00000 0.00000 0.00000 0.00000 2.19048 A48 2.12573 -0.00000 0.00000 -0.00000 -0.00000 2.12573 A49 1.94786 0.00000 0.00000 0.00000 0.00000 1.94786 A50 2.09933 0.00000 0.00000 -0.00000 -0.00000 2.09933 A51 2.23596 -0.00000 0.00000 0.00000 0.00000 2.23596 A52 1.99805 -0.00000 0.00000 -0.00000 -0.00000 1.99805 A53 2.09594 0.00000 0.00000 -0.00000 -0.00000 2.09594 A54 2.18914 0.00000 0.00000 0.00000 0.00000 2.18914 A55 2.12346 -0.00000 0.00000 0.00000 0.00000 2.12346 A56 2.08089 0.00000 0.00000 -0.00000 -0.00000 2.08089 A57 2.07884 -0.00000 0.00000 -0.00000 -0.00000 2.07884 A58 2.10604 0.00000 0.00000 0.00000 0.00000 2.10604 A59 2.10773 0.00000 0.00000 0.00000 0.00000 2.10773 A60 2.06940 -0.00000 0.00000 -0.00000 -0.00000 2.06940 A61 2.09001 -0.00000 0.00000 0.00000 0.00000 2.09001 A62 2.09986 0.00000 0.00000 -0.00000 -0.00000 2.09986 A63 2.09332 0.00000 0.00000 0.00000 0.00000 2.09332 A64 2.09530 -0.00000 0.00000 -0.00000 -0.00000 2.09530 A65 2.09279 0.00000 0.00000 0.00000 0.00000 2.09279 A66 2.09509 -0.00000 0.00000 0.00000 0.00000 2.09509 A67 2.08961 0.00000 0.00000 0.00000 0.00000 2.08961 A68 2.09299 -0.00000 0.00000 -0.00000 -0.00000 2.09299 A69 2.10059 0.00000 0.00000 -0.00000 -0.00000 2.10059 A70 2.10656 0.00000 0.00000 0.00000 0.00000 2.10656 A71 2.07776 0.00000 0.00000 -0.00000 -0.00000 2.07776 A72 2.09887 -0.00000 0.00000 -0.00000 -0.00000 2.09887 A73 3.14103 0.00000 0.00000 0.00000 0.00000 3.14104 A74 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D1 -0.00587 0.00000 0.00000 0.00000 0.00000 -0.00587 D2 3.08322 0.00000 0.00000 0.00000 0.00000 3.08322 D3 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 D4 3.13367 -0.00000 0.00000 0.00000 0.00000 3.13368 D5 -2.88767 0.00000 0.00000 0.00000 0.00000 -2.88767 D6 -0.78937 0.00000 0.00000 0.00000 0.00000 -0.78937 D7 1.28275 -0.00000 0.00000 0.00000 0.00000 1.28275 D8 0.00254 0.00000 0.00000 0.00000 0.00000 0.00254 D9 3.13691 0.00000 0.00000 0.00000 0.00000 3.13691 D10 -0.00479 0.00000 0.00000 -0.00000 -0.00000 -0.00479 D11 3.13760 -0.00000 0.00000 0.00000 0.00000 3.13760 D12 -0.00371 0.00000 0.00000 -0.00000 -0.00000 -0.00371 D13 -3.11301 -0.00000 0.00000 0.00000 0.00000 -3.11300 D14 0.00070 -0.00000 0.00000 0.00000 0.00000 0.00070 D15 -3.13381 -0.00000 0.00000 -0.00000 -0.00000 -3.13381 D16 0.00565 -0.00000 0.00000 0.00000 0.00000 0.00565 D17 -3.13670 -0.00000 0.00000 -0.00000 -0.00000 -3.13670 D18 3.11148 -0.00000 0.00000 -0.00000 -0.00000 3.11148 D19 -0.03087 0.00000 0.00000 -0.00000 -0.00000 -0.03087 D20 1.78450 -0.00000 0.00000 0.00000 0.00000 1.78450 D21 -0.33169 0.00000 0.00000 0.00000 0.00000 -0.33169 D22 -2.40830 0.00000 0.00000 0.00000 0.00000 -2.40830 D23 -1.31783 -0.00000 0.00000 0.00000 0.00000 -1.31783 D24 2.84917 0.00000 0.00000 0.00000 0.00000 2.84917 D25 0.77256 0.00000 0.00000 0.00000 0.00000 0.77256 D26 0.01030 -0.00000 0.00000 -0.00000 -0.00000 0.01029 D27 -3.08101 -0.00000 0.00000 -0.00000 -0.00000 -3.08101 D28 -0.01049 0.00000 0.00000 0.00000 0.00000 -0.01048 D29 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14124 D30 1.13830 0.00000 0.00000 0.00000 0.00000 1.13830 D31 -0.97254 0.00000 0.00000 0.00000 0.00000 -0.97254 D32 -3.02178 0.00000 0.00000 0.00000 0.00000 -3.02177 D33 -3.05331 -0.00000 0.00000 0.00000 0.00000 -3.05331 D34 1.11904 0.00000 0.00000 0.00000 0.00000 1.11904 D35 -0.93020 0.00000 0.00000 0.00000 0.00000 -0.93020 D36 -0.96681 -0.00000 0.00000 0.00000 0.00000 -0.96681 D37 -3.07764 0.00000 0.00000 0.00000 0.00000 -3.07764 D38 1.15630 0.00000 0.00000 0.00000 0.00000 1.15631 D39 -0.04753 -0.00000 0.00000 0.00000 0.00000 -0.04753 D40 -3.13099 -0.00000 0.00000 0.00000 0.00000 -3.13099 D41 1.99401 0.00000 0.00000 0.00000 0.00000 1.99401 D42 -1.08945 -0.00000 0.00000 0.00000 0.00000 -1.08944 D43 -2.18343 0.00000 0.00000 0.00000 0.00000 -2.18343 D44 1.01629 0.00000 0.00000 0.00000 0.00000 1.01629 D45 0.10671 -0.00000 0.00000 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-0.00000 -3.11027 D64 0.09458 0.00000 0.00000 0.00000 0.00000 0.09459 D65 0.09164 0.00000 0.00000 0.00000 0.00000 0.09164 D66 -2.98669 0.00000 0.00000 0.00000 0.00000 -2.98669 D67 -0.04002 -0.00000 0.00000 -0.00000 -0.00000 -0.04002 D68 3.03529 -0.00000 0.00000 -0.00000 -0.00000 3.03529 D69 3.05567 -0.00000 0.00000 -0.00000 -0.00000 3.05567 D70 -0.04259 -0.00000 0.00000 -0.00000 -0.00000 -0.04259 D71 0.07943 -0.00000 0.00000 0.00000 0.00000 0.07943 D72 -3.11919 -0.00000 0.00000 0.00000 0.00000 -3.11918 D73 -3.07156 -0.00000 0.00000 -0.00000 -0.00000 -3.07156 D74 0.01300 -0.00000 0.00000 0.00000 0.00000 0.01300 D75 0.00590 0.00000 0.00000 -0.00000 -0.00000 0.00590 D76 3.13674 0.00000 0.00000 0.00000 0.00000 3.13674 D77 -3.12697 0.00000 0.00000 -0.00001 -0.00001 -3.12698 D78 0.00386 -0.00000 0.00000 -0.00000 -0.00000 0.00386 D79 -3.07752 -0.00000 0.00000 -0.00005 -0.00005 -3.07757 D80 0.06398 -0.00000 0.00000 -0.00005 -0.00005 0.06393 D81 0.07540 -0.00000 0.00000 -0.00006 -0.00006 0.07534 D82 -3.06629 -0.00000 0.00000 -0.00005 -0.00005 -3.06635 D83 -3.13895 0.00000 0.00000 -0.00000 -0.00000 -3.13895 D84 0.00829 -0.00000 0.00000 -0.00000 -0.00000 0.00829 D85 0.00274 0.00000 0.00000 -0.00000 -0.00000 0.00274 D86 -3.13320 -0.00000 0.00000 -0.00001 -0.00001 -3.13321 D87 3.13923 0.00000 0.00000 0.00000 0.00000 3.13923 D88 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D89 -0.00245 0.00000 0.00000 0.00000 0.00000 -0.00245 D90 3.14026 -0.00000 0.00000 0.00000 0.00000 3.14026 D91 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13504 0.00000 0.00000 0.00000 0.00000 3.13505 D94 -0.00463 0.00000 0.00000 0.00000 0.00000 -0.00463 D95 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D96 3.14135 0.00000 0.00000 -0.00000 -0.00000 3.14135 D97 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D98 -0.00215 0.00000 0.00000 0.00000 0.00000 -0.00215 D99 0.00130 0.00000 0.00000 -0.00000 -0.00000 0.00130 D100 -3.14099 0.00000 0.00000 -0.00000 -0.00000 -3.14099 D101 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D102 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D103 0.00045 -0.00000 0.00000 -0.00000 -0.00000 0.00045 D104 3.14092 -0.00000 0.00000 -0.00000 -0.00000 3.14091 D105 -3.14043 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D106 0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000215 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-4.262623D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188318 5.347829 7.722859 2 9 0 -0.344099 7.422892 1.453289 3 9 0 2.950004 10.166725 4.809990 4 8 0 2.719533 5.927453 5.037976 5 1 0 1.771473 5.742803 4.994545 6 7 0 5.179233 6.080585 1.628696 7 7 0 4.919252 8.144672 2.520667 8 7 0 4.750545 7.192489 3.465947 9 7 0 1.879737 7.719598 8.749509 10 7 0 -0.096611 9.160465 15.950377 11 6 0 5.173790 7.427123 1.441484 12 6 0 4.904925 5.972073 2.915320 13 6 0 4.413377 7.545213 4.822134 14 6 0 2.912832 7.320034 5.134175 15 6 0 2.012011 8.104086 4.118705 16 6 0 1.196085 7.402874 3.224931 17 6 0 0.435478 8.112352 2.306443 18 6 0 0.408431 9.509758 2.296067 19 6 0 1.248397 10.183498 3.158239 20 6 0 2.047283 9.496757 4.029117 21 6 0 2.560831 7.839703 6.471363 22 6 0 2.201600 7.117191 7.595873 23 6 0 1.753345 5.496160 9.349036 24 6 0 1.635894 6.839037 9.731223 25 6 0 1.266572 7.314691 11.074062 26 6 0 1.078557 6.427622 12.143043 27 6 0 0.727804 6.898029 13.398743 28 6 0 0.560137 8.274457 13.603994 29 6 0 0.748131 9.170790 12.542203 30 6 0 1.098292 8.689877 11.291066 31 6 0 0.197998 8.763487 14.898063 32 1 0 5.368835 7.893635 0.485285 33 1 0 4.809627 5.058644 3.484117 34 1 0 1.179781 6.320354 3.182981 35 1 0 -0.313681 10.013206 1.654324 36 1 0 2.573271 8.916984 6.600304 37 1 0 1.594810 4.613721 9.953843 38 1 0 1.209319 5.359452 12.007187 39 1 0 0.584607 6.206682 14.221894 40 1 0 0.618377 10.235448 12.703566 41 1 0 1.245178 9.375151 10.463895 42 1 0 4.669886 8.593172 4.962548 43 1 0 4.995835 6.929227 5.511916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072943 0.000000 3 F 5.682142 5.444922 0.000000 4 O 2.797634 4.946934 4.251649 0.000000 5 H 2.788093 4.454081 4.581930 0.966850 0.000000 6 N 6.827981 5.686805 5.637964 4.206752 4.801652 7 N 6.507160 5.418776 3.634231 4.011442 4.668786 8 N 5.299914 5.482634 3.727530 2.862970 3.648708 9 N 2.602791 7.633368 4.759592 4.206248 4.244903 10 N 9.351425 14.602944 11.593216 11.724485 11.627572 11 C 7.258938 5.517903 4.878266 4.605121 5.199706 12 C 5.557164 5.638675 5.000659 3.046899 3.767527 13 C 4.265395 5.830751 3.002322 2.352199 3.202821 14 C 3.334037 4.916004 2.865331 1.409220 1.951885 15 C 4.540701 3.622115 2.369006 2.466450 2.529943 16 C 5.043718 2.347612 3.636965 2.790142 2.493680 17 C 6.328712 1.345721 4.100126 4.177554 3.824335 18 C 7.066805 2.373096 3.634695 5.068744 4.830075 19 C 6.715870 3.614394 2.371503 4.879710 4.833778 20 C 5.556728 4.080994 1.368768 3.769568 3.885909 21 C 2.813262 5.813210 2.885594 2.395096 2.683481 22 C 1.773963 6.656229 4.197727 2.868200 2.973359 23 C 1.689869 8.393712 6.621866 4.439007 4.361509 24 C 2.561718 8.531439 6.084318 4.902227 4.863767 25 C 3.993585 9.755267 7.085664 6.361593 6.299705 26 C 4.683540 10.829836 8.441378 7.309237 7.214578 27 C 6.062333 12.004929 9.454588 8.649360 8.547183 28 C 6.767857 12.214026 9.307344 9.140465 9.055343 29 C 6.317851 11.278835 8.101064 8.409464 8.352573 30 C 5.008947 10.023353 6.900310 7.025707 6.984598 31 C 8.192170 13.522315 10.550442 10.565157 10.472823 32 H 8.305378 5.813454 5.451674 5.622425 6.156340 33 H 4.992176 6.022858 5.595411 2.745505 3.461191 34 H 4.751152 2.555315 4.536014 2.442583 1.991338 35 H 8.053127 2.598281 4.542404 6.110880 5.808725 36 H 3.761275 6.102059 2.215628 3.376323 3.646474 37 H 2.422489 9.160252 7.689709 5.211204 5.089270 38 H 4.394774 10.865341 8.828335 7.153550 7.045575 39 H 6.748849 12.859974 10.481459 9.432933 9.314924 40 H 7.152691 11.636390 8.231024 9.040739 8.996805 41 H 4.962068 9.355647 5.958159 6.595524 6.586709 42 H 4.930492 6.230930 2.336094 3.303880 4.065271 43 H 3.907843 6.725403 3.893523 2.531742 3.474447 6 7 8 9 10 6 N 0.000000 7 N 2.263551 0.000000 8 N 2.189885 1.352282 0.000000 9 N 8.017420 6.943905 6.036176 0.000000 10 N 15.570188 14.371772 13.536205 7.604903 0.000000 11 C 1.359502 1.320721 2.081500 8.021444 15.533499 12 C 1.320008 2.208199 1.347753 6.800248 14.321101 13 C 3.595791 2.431462 1.441298 4.676967 12.115562 14 C 4.354445 3.396494 2.485245 3.781214 11.376914 15 C 4.508436 3.317744 2.959167 4.648621 12.064439 16 C 4.490199 3.861118 3.568829 5.575720 12.911126 17 C 5.204866 4.489005 4.561842 6.614624 13.694474 18 C 5.913135 4.718200 5.058884 6.856846 13.668112 19 C 5.884291 4.247174 4.615827 6.142613 12.903272 20 C 5.219326 3.514507 3.596448 5.046629 12.117170 21 C 5.779442 4.611199 3.774422 2.380811 9.932679 22 C 6.748930 5.847997 4.853770 1.340659 8.902499 23 C 8.466517 7.978986 6.817000 2.306314 7.773492 24 C 8.875891 8.029772 7.005688 1.341122 6.860648 25 C 10.297906 9.337639 8.368776 2.437922 5.389212 26 C 11.291035 10.501872 9.453069 3.718489 4.831692 27 C 12.610212 11.724116 10.720522 4.859763 3.508435 28 C 13.021402 11.910452 11.023166 5.061150 2.592651 29 C 12.177383 10.903318 10.114910 4.215568 3.511317 30 C 10.808510 9.582113 8.764338 2.830479 4.833055 31 C 14.425213 13.261715 12.405120 6.459308 1.162649 32 H 2.151857 2.099506 3.123817 8.972263 16.451293 33 H 2.150246 3.234783 2.134740 6.587054 14.010844 34 H 4.297547 4.213128 3.686604 5.782219 13.141606 35 H 6.755610 5.623661 6.073286 7.772604 14.323108 36 H 6.289125 4.769018 4.187912 2.556131 9.726840 37 H 9.181930 8.875338 7.661691 3.343363 7.713120 38 H 11.135228 10.560071 9.426191 4.078261 5.630445 39 H 13.405786 12.627892 11.576582 5.823510 3.489492 40 H 12.677423 11.249902 10.567309 4.853359 3.494077 41 H 10.217225 8.837860 8.125447 2.466301 5.652254 42 H 4.205603 2.495218 2.051398 4.784260 11.990568 43 H 3.979099 3.229666 2.077370 4.562539 11.826787 11 12 13 14 15 11 C 0.000000 12 C 2.088457 0.000000 13 C 3.467127 2.520382 0.000000 14 C 4.331209 3.272423 1.549100 0.000000 15 C 4.197933 3.789797 2.563925 1.567608 0.000000 16 C 4.359290 3.987298 3.594758 2.568909 1.398665 17 C 4.865110 4.992743 4.740678 3.842020 2.402044 18 C 5.270325 5.754750 5.126407 4.372845 2.805244 19 C 5.094464 5.582590 4.443669 3.856694 2.414448 20 C 4.555686 4.672265 3.167934 2.590067 1.395995 21 C 5.683086 4.650620 2.497721 1.477170 2.430248 22 C 6.841526 5.525110 3.573344 2.570400 3.619476 23 C 8.829352 7.179948 5.636243 4.736664 5.850176 24 C 9.032294 7.608858 5.684387 4.795287 5.765603 25 C 10.395459 9.033566 7.003009 6.163802 7.039589 26 C 11.501883 9.999974 8.121930 7.299671 8.250568 27 C 12.768038 11.322892 9.357378 8.558944 9.445786 28 C 13.035737 11.765455 9.617710 8.842168 9.597275 29 C 12.076953 10.963010 8.699195 7.936630 8.584321 30 C 10.733989 9.593229 7.358474 6.563257 7.254020 31 C 14.409160 13.173203 10.989903 10.236571 10.950800 32 H 1.081662 3.132520 4.454498 5.288965 4.951192 33 H 3.148755 1.080261 2.851372 3.381480 4.183786 34 H 4.495538 3.750952 3.826650 2.794635 2.179423 35 H 6.070046 6.719725 6.202507 5.456457 3.889313 36 H 5.966223 5.261960 2.903384 2.194331 2.670984 37 H 9.653216 7.895745 6.547702 5.682474 6.812161 38 H 11.472854 9.833354 8.165079 7.347389 8.390797 39 H 13.634110 12.106147 10.237511 9.447053 10.378441 40 H 12.468881 11.504809 9.151851 8.429700 8.954595 41 H 10.031586 9.052937 6.724257 5.950671 6.516523 42 H 3.743191 3.334149 1.087995 2.176597 2.831179 43 H 4.104631 2.768885 1.092930 2.152747 3.496361 16 17 18 19 20 16 C 0.000000 17 C 1.387625 0.000000 18 C 2.433546 1.397706 0.000000 19 C 2.781916 2.382444 1.379424 0.000000 20 C 2.399083 2.735342 2.385261 1.366844 0.000000 21 C 3.548615 4.683804 4.985480 4.265284 2.995684 22 C 4.494198 5.664593 6.085046 5.477539 4.290443 23 C 6.438227 7.627540 8.225701 7.781522 6.662786 24 C 6.545470 7.628217 7.995059 7.385099 6.304500 25 C 7.849943 8.842970 9.088890 8.419657 7.416344 26 C 8.972048 10.000528 10.339805 9.739720 8.728906 27 C 10.197088 11.162399 11.410195 10.767230 9.812456 28 C 10.434991 11.299402 11.376213 10.641050 9.766468 29 C 9.494090 10.295087 10.257368 9.451699 8.617811 30 C 8.168750 9.027531 9.058595 8.270206 7.368008 31 C 11.794467 12.610681 12.625827 11.871951 11.049503 32 H 5.015810 5.263313 5.522354 5.419056 5.114827 33 H 4.315122 5.463078 6.371373 6.249215 5.255893 34 H 1.083455 2.129217 3.399102 3.863833 3.399712 35 H 3.400005 2.144701 1.089376 2.175051 3.388291 36 H 3.947444 4.863624 4.854315 3.899636 2.687713 37 H 7.294971 8.489240 9.166254 8.793330 7.690978 38 H 9.016860 10.113443 10.591143 10.078533 9.026021 39 H 11.078717 12.067800 12.376054 11.775404 10.810028 40 H 9.909679 10.613254 10.434882 9.566237 8.822330 41 H 7.502992 8.294233 8.211680 7.350241 6.485717 42 H 4.062439 5.021582 5.109818 4.182254 2.926739 43 H 4.460128 5.698394 6.168071 5.493029 4.181490 21 22 23 24 25 21 C 0.000000 22 C 1.384049 0.000000 23 C 3.798056 2.429456 0.000000 24 C 3.533203 2.226457 1.401135 0.000000 25 C 4.809946 3.607088 2.553374 1.471687 0.000000 26 C 6.029847 4.734288 3.021495 2.509335 1.401771 27 C 7.227401 5.991110 4.406483 3.778731 2.422400 28 C 7.420661 6.334918 5.219899 4.268026 2.796562 29 C 6.474007 5.549416 4.970882 3.758564 2.422668 30 C 5.107970 4.164743 3.794787 2.479464 1.402336 31 C 8.800319 7.748980 6.624668 5.698007 4.226564 32 H 6.612181 7.822705 9.868422 10.026684 11.370397 33 H 4.659937 5.286394 6.627938 7.229710 8.674690 34 H 3.876748 4.599204 6.247280 6.584568 7.953954 35 H 6.015879 7.072168 9.158870 8.894520 9.925253 36 H 1.085042 2.090109 4.464286 3.872879 4.928419 37 H 4.844359 3.492216 1.081491 2.236801 2.942426 38 H 6.214786 4.851180 2.716692 2.747935 2.167247 39 H 8.163512 6.880976 5.061178 4.655233 3.406113 40 H 6.953638 6.190206 5.916238 4.626638 3.406796 41 H 4.475360 3.773417 4.067888 2.668585 2.149013 42 H 2.700436 3.899405 6.110563 5.917970 7.111095 43 H 2.771056 3.490838 5.224070 5.394431 6.707716 26 27 28 29 30 26 C 0.000000 27 C 1.386035 0.000000 28 C 2.411211 1.401712 0.000000 29 C 2.791680 2.428892 1.402197 0.000000 30 C 2.417447 2.791108 2.410772 1.385363 0.000000 31 C 3.717766 2.451242 1.430003 2.453288 3.718383 32 H 12.508357 13.758190 13.977451 12.975026 11.646307 33 H 9.527433 10.878622 11.437287 10.744971 9.375944 34 H 8.961275 10.242059 10.620734 9.793178 8.447623 35 H 11.171748 12.195097 12.107082 10.971919 9.829124 36 H 6.257239 7.328076 7.315547 6.221069 4.922437 37 H 2.889525 4.223399 5.272111 5.308800 4.318536 38 H 1.084686 2.129673 3.386516 3.876240 3.408356 39 H 2.148121 1.084455 2.158262 3.410871 3.875549 40 H 3.876273 3.410808 2.158622 1.084606 2.148084 41 H 3.396355 3.875196 3.397210 2.146668 1.084153 42 H 8.315453 9.464825 9.574248 8.553652 7.267447 43 H 7.718064 8.967669 9.325599 8.514254 7.189528 31 32 33 34 35 31 C 0.000000 32 H 15.336961 0.000000 33 H 12.855782 4.164478 0.000000 34 H 12.007328 5.225032 3.854657 0.000000 35 H 13.312409 6.176587 7.358268 4.266659 0.000000 36 H 8.632397 6.801168 5.440469 4.512472 5.830859 37 H 6.604314 10.707693 7.238118 6.994956 10.083590 38 H 4.579016 12.509112 9.257182 8.876418 11.452455 39 H 2.672812 14.643397 11.596061 11.055530 13.162080 40 H 2.675669 13.316807 11.373835 10.309446 11.090711 41 H 4.597017 10.898261 8.947336 7.896060 8.969152 42 H 10.896846 4.585168 3.833820 4.529171 6.147908 43 H 10.699696 5.131884 2.765090 4.511866 7.251407 36 37 38 39 40 36 H 0.000000 37 H 5.542714 0.000000 38 H 6.614437 2.218319 0.000000 39 H 8.330015 4.666293 2.452140 0.000000 40 H 6.542917 6.333895 4.960796 4.305510 0.000000 41 H 4.111092 4.801418 4.302194 4.959648 2.479742 42 H 2.680093 7.085559 8.488781 10.398092 8.890172 43 H 3.317316 6.054688 7.680522 9.790031 9.045057 41 42 43 41 H 0.000000 42 H 6.527246 0.000000 43 H 6.676231 1.782348 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): 0.3150512 0.0583377 0.0552083 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 2801.3844677371 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-83015.chk" B after Tr= 0.000049 -0.000028 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= 37192323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 35. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 945 574. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 35. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2491 1740. Error on total polarization charges = 0.00821 SCF Done: E(RAPF) = -1753.54017657 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 -0.000000008 0.000000051 2 9 -0.000001095 -0.000000429 0.000000539 3 9 -0.000000726 0.000000077 -0.000000192 4 8 -0.000000193 -0.000000024 -0.000000084 5 1 -0.000000149 -0.000000083 0.000000135 6 7 -0.000000911 0.000000215 -0.000000578 7 7 -0.000000972 0.000000226 -0.000000605 8 7 -0.000000685 0.000000214 -0.000000513 9 7 0.000000370 -0.000000010 0.000000033 10 7 0.000001688 -0.000000058 0.000000438 11 6 -0.000001118 0.000000290 -0.000000617 12 6 -0.000000623 0.000000241 -0.000000555 13 6 -0.000000440 0.000000203 -0.000000448 14 6 -0.000000307 0.000000122 -0.000000170 15 6 -0.000000622 -0.000000130 0.000000080 16 6 -0.000000775 -0.000000183 0.000000171 17 6 -0.000001036 -0.000000346 0.000000323 18 6 -0.000001188 -0.000000342 0.000000338 19 6 -0.000001072 -0.000000205 0.000000157 20 6 -0.000000911 -0.000000083 -0.000000126 21 6 -0.000000138 -0.000000010 -0.000000089 22 6 0.000000216 0.000000096 0.000000035 23 6 0.000000779 0.000000019 0.000000137 24 6 0.000000648 0.000000005 0.000000138 25 6 0.000000911 -0.000000012 0.000000204 26 6 0.000001244 -0.000000010 0.000000221 27 6 0.000001450 -0.000000021 0.000000332 28 6 0.000001316 -0.000000048 0.000000298 29 6 0.000000961 -0.000000017 0.000000239 30 6 0.000000775 -0.000000046 0.000000183 31 6 0.000001503 -0.000000034 0.000000409 32 1 -0.000001373 0.000000238 -0.000000680 33 1 -0.000000405 0.000000252 -0.000000480 34 1 -0.000000620 -0.000000212 0.000000253 35 1 -0.000001402 -0.000000446 0.000000454 36 1 -0.000000226 0.000000050 -0.000000126 37 1 0.000001012 -0.000000002 0.000000193 38 1 0.000001345 0.000000012 0.000000257 39 1 0.000001697 -0.000000014 0.000000369 40 1 0.000000870 -0.000000052 0.000000259 41 1 0.000000509 -0.000000026 0.000000140 42 1 -0.000000525 0.000000266 -0.000000551 43 1 -0.000000209 0.000000325 -0.000000570 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001697 RMS 0.000000583 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 0.000000016 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 34 DE= 7.05D-11 DEPred=-4.26D-12 R=-1.65D+01 Trust test=-1.65D+01 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 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 --- 0.00065 0.00324 0.00466 0.00577 0.00916 Eigenvalues --- 0.01192 0.01481 0.01529 0.01714 0.01786 Eigenvalues --- 0.01811 0.01857 0.01927 0.02019 0.02062 Eigenvalues --- 0.02064 0.02127 0.02132 0.02138 0.02169 Eigenvalues --- 0.02171 0.02178 0.02200 0.02207 0.02237 Eigenvalues --- 0.02288 0.02329 0.02422 0.02475 0.02493 Eigenvalues --- 0.02511 0.03713 0.04511 0.04901 0.05512 Eigenvalues --- 0.05748 0.06209 0.06510 0.07216 0.07345 Eigenvalues --- 0.07801 0.08345 0.09457 0.11901 0.12791 Eigenvalues --- 0.15393 0.15665 0.15846 0.15950 0.15964 Eigenvalues --- 0.15992 0.16002 0.16005 0.16017 0.16105 Eigenvalues --- 0.16176 0.16541 0.18775 0.20723 0.22041 Eigenvalues --- 0.22688 0.22965 0.23298 0.23489 0.23699 Eigenvalues --- 0.23922 0.24082 0.24263 0.24755 0.24956 Eigenvalues --- 0.25105 0.25119 0.25442 0.25826 0.25957 Eigenvalues --- 0.27265 0.28028 0.31751 0.32943 0.34282 Eigenvalues --- 0.34481 0.34622 0.34963 0.35196 0.35316 Eigenvalues --- 0.35357 0.35374 0.35448 0.35527 0.35686 Eigenvalues --- 0.35817 0.35899 0.36297 0.36795 0.39612 Eigenvalues --- 0.40252 0.40786 0.41206 0.41724 0.42363 Eigenvalues --- 0.43139 0.43813 0.44612 0.45468 0.45589 Eigenvalues --- 0.46392 0.46534 0.46707 0.46999 0.48590 Eigenvalues --- 0.49376 0.50816 0.51542 0.51934 0.52170 Eigenvalues --- 0.53636 0.54258 0.54455 0.55370 0.56709 Eigenvalues --- 0.59877 0.65927 1.26287 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-5.47080719D-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= 6.46727722D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004624 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35230 0.00000 0.00000 0.00000 0.00000 3.35230 R2 3.19339 -0.00000 0.00000 -0.00000 -0.00000 3.19339 R3 2.54305 -0.00000 0.00000 -0.00000 -0.00000 2.54305 R4 2.58660 0.00000 0.00000 0.00000 0.00000 2.58660 R5 1.82708 -0.00000 0.00000 -0.00000 -0.00000 1.82708 R6 2.66304 0.00000 0.00000 0.00000 0.00000 2.66304 R7 2.56909 0.00000 0.00000 0.00000 0.00000 2.56909 R8 2.49445 -0.00000 0.00000 -0.00000 -0.00000 2.49445 R9 2.55544 0.00000 0.00000 0.00000 0.00000 2.55544 R10 2.49580 -0.00000 0.00000 -0.00000 -0.00000 2.49580 R11 2.54688 -0.00000 0.00000 0.00000 0.00000 2.54688 R12 2.72366 0.00000 0.00000 -0.00000 -0.00000 2.72366 R13 2.53348 -0.00000 0.00000 0.00000 0.00000 2.53348 R14 2.53435 0.00000 0.00000 -0.00000 -0.00000 2.53435 R15 2.19709 0.00000 0.00000 -0.00000 -0.00000 2.19709 R16 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 R17 2.04140 -0.00000 0.00000 0.00000 0.00000 2.04140 R18 2.92738 -0.00000 0.00000 0.00000 0.00000 2.92738 R19 2.05601 0.00000 0.00000 0.00000 0.00000 2.05601 R20 2.06534 -0.00000 0.00000 -0.00000 -0.00000 2.06534 R21 2.96235 0.00000 0.00000 -0.00000 -0.00000 2.96235 R22 2.79145 -0.00000 0.00000 0.00000 0.00000 2.79145 R23 2.64309 0.00000 0.00000 -0.00000 -0.00000 2.64309 R24 2.63805 0.00000 0.00000 0.00000 0.00000 2.63805 R25 2.62223 -0.00000 0.00000 0.00000 0.00000 2.62223 R26 2.04743 -0.00000 0.00000 -0.00000 -0.00000 2.04743 R27 2.64128 -0.00000 0.00000 -0.00000 -0.00000 2.64128 R28 2.60673 -0.00000 0.00000 0.00000 0.00000 2.60673 R29 2.05862 0.00000 0.00000 0.00000 0.00000 2.05862 R30 2.58296 -0.00000 0.00000 -0.00000 -0.00000 2.58296 R31 2.61547 -0.00000 0.00000 -0.00000 -0.00000 2.61547 R32 2.05043 0.00000 0.00000 0.00000 0.00000 2.05043 R33 2.64776 -0.00000 0.00000 -0.00000 -0.00000 2.64776 R34 2.04372 0.00000 0.00000 -0.00000 -0.00000 2.04372 R35 2.78109 -0.00000 0.00000 -0.00000 -0.00000 2.78109 R36 2.64896 -0.00000 0.00000 -0.00000 -0.00000 2.64896 R37 2.65003 -0.00000 0.00000 -0.00000 -0.00000 2.65003 R38 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R39 2.04976 -0.00000 0.00000 0.00000 0.00000 2.04976 R40 2.64885 0.00000 0.00000 0.00000 0.00000 2.64885 R41 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 R42 2.64977 0.00000 0.00000 0.00000 0.00000 2.64977 R43 2.70231 0.00000 0.00000 0.00000 0.00000 2.70231 R44 2.61796 0.00000 0.00000 0.00000 0.00000 2.61796 R45 2.04961 -0.00000 0.00000 0.00000 0.00000 2.04961 R46 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 A1 1.55406 -0.00000 0.00000 -0.00000 -0.00000 1.55406 A2 1.90318 -0.00000 0.00000 -0.00000 -0.00000 1.90318 A3 1.78730 -0.00000 0.00000 0.00000 0.00000 1.78730 A4 1.78511 0.00000 0.00000 0.00000 0.00000 1.78511 A5 1.91530 -0.00000 0.00000 -0.00000 -0.00000 1.91530 A6 2.11135 -0.00000 0.00000 0.00000 0.00000 2.11135 A7 2.25599 0.00000 0.00000 0.00000 0.00000 2.25599 A8 1.95899 0.00000 0.00000 -0.00000 -0.00000 1.95899 A9 2.01127 -0.00000 0.00000 -0.00000 -0.00000 2.01127 A10 2.15100 -0.00000 0.00000 -0.00000 -0.00000 2.15100 A11 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 A12 1.92579 0.00000 0.00000 0.00000 0.00000 1.92579 A13 2.21563 0.00000 0.00000 0.00000 0.00000 2.21563 A14 2.14177 -0.00000 0.00000 -0.00000 -0.00000 2.14177 A15 1.96121 -0.00000 0.00000 0.00000 0.00000 1.96121 A16 1.87759 -0.00000 0.00000 0.00000 0.00000 1.87759 A17 1.90844 0.00000 0.00000 -0.00000 -0.00000 1.90844 A18 1.92025 0.00000 0.00000 -0.00000 -0.00000 1.92025 A19 1.88301 -0.00000 0.00000 -0.00000 -0.00000 1.88301 A20 1.91322 -0.00000 0.00000 -0.00000 -0.00000 1.91322 A21 1.83668 -0.00000 0.00000 -0.00000 -0.00000 1.83668 A22 1.95111 0.00000 0.00000 0.00000 0.00000 1.95111 A23 1.95709 -0.00000 0.00000 -0.00000 -0.00000 1.95709 A24 1.93205 0.00000 0.00000 -0.00000 -0.00000 1.93205 A25 1.94124 0.00000 0.00000 -0.00000 -0.00000 1.94124 A26 1.84783 -0.00000 0.00000 0.00000 0.00000 1.84783 A27 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A28 2.12471 -0.00000 0.00000 0.00000 0.00000 2.12471 A29 2.06449 -0.00000 0.00000 -0.00000 -0.00000 2.06449 A30 2.07877 0.00000 0.00000 0.00000 0.00000 2.07877 A31 2.13463 -0.00000 0.00000 -0.00000 -0.00000 2.13463 A32 2.06800 0.00000 0.00000 0.00000 0.00000 2.06800 A33 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 A34 2.09014 -0.00000 0.00000 -0.00000 -0.00000 2.09014 A35 2.12551 -0.00000 0.00000 0.00000 0.00000 2.12551 A36 2.06223 0.00000 0.00000 0.00000 0.00000 2.06223 A37 2.07059 -0.00000 0.00000 -0.00000 -0.00000 2.07059 A38 2.14851 0.00000 0.00000 0.00000 0.00000 2.14851 A39 2.10451 -0.00000 0.00000 -0.00000 -0.00000 2.10451 A40 2.05822 -0.00000 0.00000 -0.00000 -0.00000 2.05822 A41 2.09790 -0.00000 0.00000 -0.00000 -0.00000 2.09790 A42 2.12628 0.00000 0.00000 0.00000 0.00000 2.12628 A43 2.23152 0.00000 0.00000 -0.00000 -0.00000 2.23152 A44 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 A45 2.00945 0.00000 0.00000 0.00000 0.00000 2.00945 A46 1.96576 -0.00000 0.00000 0.00000 0.00000 1.96576 A47 2.19048 -0.00000 0.00000 -0.00000 -0.00000 2.19048 A48 2.12573 0.00000 0.00000 0.00000 0.00000 2.12573 A49 1.94786 -0.00000 0.00000 -0.00000 -0.00000 1.94786 A50 2.09933 -0.00000 0.00000 0.00000 0.00000 2.09933 A51 2.23596 0.00000 0.00000 -0.00000 -0.00000 2.23596 A52 1.99805 0.00000 0.00000 0.00000 0.00000 1.99805 A53 2.09594 -0.00000 0.00000 0.00000 0.00000 2.09594 A54 2.18914 0.00000 0.00000 -0.00000 -0.00000 2.18914 A55 2.12346 0.00000 0.00000 -0.00000 -0.00000 2.12346 A56 2.08089 -0.00000 0.00000 0.00000 0.00000 2.08089 A57 2.07884 0.00000 0.00000 0.00000 0.00000 2.07884 A58 2.10604 -0.00000 0.00000 -0.00000 -0.00000 2.10604 A59 2.10773 0.00000 0.00000 -0.00000 -0.00000 2.10773 A60 2.06940 0.00000 0.00000 0.00000 0.00000 2.06940 A61 2.09001 -0.00000 0.00000 -0.00000 -0.00000 2.09001 A62 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A63 2.09332 -0.00000 0.00000 -0.00000 -0.00000 2.09332 A64 2.09530 -0.00000 0.00000 0.00000 0.00000 2.09530 A65 2.09279 -0.00000 0.00000 -0.00000 -0.00000 2.09279 A66 2.09509 0.00000 0.00000 -0.00000 -0.00000 2.09509 A67 2.08961 -0.00000 0.00000 -0.00000 -0.00000 2.08961 A68 2.09299 -0.00000 0.00000 0.00000 0.00000 2.09299 A69 2.10059 0.00000 0.00000 0.00000 0.00000 2.10059 A70 2.10656 0.00000 0.00000 -0.00000 -0.00000 2.10656 A71 2.07776 -0.00000 0.00000 0.00000 0.00000 2.07776 A72 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A73 3.14104 -0.00000 0.00000 -0.00000 -0.00000 3.14103 A74 3.14140 0.00000 0.00000 -0.00000 -0.00000 3.14140 D1 -0.00587 -0.00000 0.00000 -0.00000 -0.00000 -0.00587 D2 3.08322 -0.00000 0.00000 -0.00000 -0.00000 3.08322 D3 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D4 3.13368 0.00000 0.00000 -0.00001 -0.00001 3.13367 D5 -2.88767 -0.00000 0.00000 -0.00000 -0.00000 -2.88767 D6 -0.78937 0.00000 0.00000 -0.00000 -0.00000 -0.78937 D7 1.28275 -0.00000 0.00000 -0.00000 -0.00000 1.28275 D8 0.00254 -0.00000 0.00000 -0.00000 -0.00000 0.00254 D9 3.13691 -0.00000 0.00000 -0.00000 -0.00000 3.13691 D10 -0.00479 0.00000 0.00000 0.00000 0.00000 -0.00479 D11 3.13760 -0.00000 0.00000 -0.00000 -0.00000 3.13760 D12 -0.00371 -0.00000 0.00000 0.00000 0.00000 -0.00371 D13 -3.11300 -0.00000 0.00000 -0.00000 -0.00000 -3.11301 D14 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D15 -3.13381 0.00000 0.00000 0.00000 0.00000 -3.13381 D16 0.00565 0.00000 0.00000 -0.00000 -0.00000 0.00565 D17 -3.13670 0.00000 0.00000 0.00000 0.00000 -3.13670 D18 3.11148 0.00000 0.00000 0.00000 0.00000 3.11148 D19 -0.03087 0.00000 0.00000 0.00000 0.00000 -0.03087 D20 1.78450 0.00000 0.00000 0.00000 0.00000 1.78450 D21 -0.33169 0.00000 0.00000 0.00000 0.00000 -0.33169 D22 -2.40830 0.00000 0.00000 0.00000 0.00000 -2.40830 D23 -1.31783 0.00000 0.00000 -0.00000 -0.00000 -1.31783 D24 2.84917 -0.00000 0.00000 -0.00000 -0.00000 2.84917 D25 0.77256 0.00000 0.00000 -0.00000 -0.00000 0.77256 D26 0.01029 0.00000 0.00000 0.00000 0.00000 0.01030 D27 -3.08101 0.00000 0.00000 0.00000 0.00000 -3.08101 D28 -0.01048 -0.00000 0.00000 -0.00000 -0.00000 -0.01049 D29 3.14124 -0.00000 0.00000 0.00000 0.00000 3.14124 D30 1.13830 0.00000 0.00000 -0.00000 -0.00000 1.13830 D31 -0.97254 -0.00000 0.00000 -0.00000 -0.00000 -0.97254 D32 -3.02177 -0.00000 0.00000 -0.00000 -0.00000 -3.02178 D33 -3.05331 0.00000 0.00000 -0.00000 -0.00000 -3.05331 D34 1.11904 -0.00000 0.00000 -0.00000 -0.00000 1.11904 D35 -0.93020 -0.00000 0.00000 -0.00000 -0.00000 -0.93020 D36 -0.96681 0.00000 0.00000 -0.00000 -0.00000 -0.96681 D37 -3.07764 -0.00000 0.00000 -0.00000 -0.00000 -3.07764 D38 1.15631 -0.00000 0.00000 -0.00000 -0.00000 1.15630 D39 -0.04753 0.00000 0.00000 -0.00000 -0.00000 -0.04753 D40 -3.13099 0.00000 0.00000 -0.00000 -0.00000 -3.13099 D41 1.99401 -0.00000 0.00000 -0.00000 -0.00000 1.99401 D42 -1.08944 -0.00000 0.00000 -0.00000 -0.00000 -1.08945 D43 -2.18343 0.00000 0.00000 -0.00000 -0.00000 -2.18343 D44 1.01629 0.00000 0.00000 -0.00000 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-3.11027 0.00000 0.00000 -0.00000 -0.00000 -3.11027 D64 0.09459 0.00000 0.00000 -0.00000 -0.00000 0.09458 D65 0.09164 0.00000 0.00000 -0.00000 -0.00000 0.09164 D66 -2.98669 0.00000 0.00000 -0.00000 -0.00000 -2.98669 D67 -0.04002 -0.00000 0.00000 0.00000 0.00000 -0.04002 D68 3.03529 -0.00000 0.00000 0.00000 0.00000 3.03529 D69 3.05567 0.00000 0.00000 0.00000 0.00000 3.05567 D70 -0.04259 -0.00000 0.00000 0.00000 0.00000 -0.04259 D71 0.07943 0.00000 0.00000 -0.00000 -0.00000 0.07943 D72 -3.11918 0.00000 0.00000 -0.00001 -0.00001 -3.11919 D73 -3.07156 0.00000 0.00000 -0.00000 -0.00000 -3.07156 D74 0.01300 0.00000 0.00000 -0.00000 -0.00000 0.01300 D75 0.00590 -0.00000 0.00000 0.00000 0.00000 0.00590 D76 3.13674 -0.00000 0.00000 -0.00000 -0.00000 3.13673 D77 -3.12698 -0.00000 0.00000 0.00001 0.00001 -3.12697 D78 0.00386 0.00000 0.00000 0.00000 0.00000 0.00386 D79 -3.07757 0.00000 0.00000 0.00007 0.00007 -3.07750 D80 0.06393 0.00000 0.00000 0.00007 0.00007 0.06400 D81 0.07534 0.00000 0.00000 0.00007 0.00007 0.07541 D82 -3.06635 0.00000 0.00000 0.00007 0.00007 -3.06628 D83 -3.13895 -0.00000 0.00000 0.00000 0.00000 -3.13895 D84 0.00829 0.00000 0.00000 0.00001 0.00001 0.00830 D85 0.00274 -0.00000 0.00000 0.00000 0.00000 0.00274 D86 -3.13321 0.00000 0.00000 0.00001 0.00001 -3.13320 D87 3.13923 -0.00000 0.00000 -0.00000 -0.00000 3.13923 D88 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00124 D89 -0.00245 -0.00000 0.00000 -0.00000 -0.00000 -0.00245 D90 3.14026 0.00000 0.00000 -0.00000 -0.00000 3.14026 D91 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00102 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13505 0.00000 0.00000 -0.00001 -0.00001 3.13504 D94 -0.00463 -0.00000 0.00000 -0.00000 -0.00000 -0.00463 D95 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D96 3.14135 -0.00000 0.00000 0.00000 0.00000 3.14135 D97 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D98 -0.00215 -0.00000 0.00000 -0.00000 -0.00000 -0.00215 D99 0.00130 -0.00000 0.00000 0.00000 0.00000 0.00130 D100 -3.14099 -0.00000 0.00000 0.00000 0.00000 -3.14099 D101 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D102 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D103 0.00045 0.00000 0.00000 0.00000 0.00000 0.00045 D104 3.14091 0.00000 0.00000 0.00000 0.00000 3.14092 D105 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14043 D106 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000284 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-7.556160D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188293 5.347830 7.722854 2 9 0 -0.344088 7.422928 1.453270 3 9 0 2.950021 10.166725 4.809994 4 8 0 2.719509 5.927455 5.037971 5 1 0 1.771448 5.742813 4.994539 6 7 0 5.179229 6.080563 1.628706 7 7 0 4.919263 8.144653 2.520676 8 7 0 4.750542 7.192472 3.465954 9 7 0 1.879729 7.719600 8.749509 10 7 0 -0.096598 9.160456 15.950385 11 6 0 5.173800 7.427101 1.441494 12 6 0 4.904913 5.972054 2.915328 13 6 0 4.413370 7.545198 4.822140 14 6 0 2.912821 7.320034 5.134173 15 6 0 2.012012 8.104095 4.118700 16 6 0 1.196085 7.402893 3.224920 17 6 0 0.435490 8.112380 2.306429 18 6 0 0.408457 9.509786 2.296054 19 6 0 1.248424 10.183517 3.158233 20 6 0 2.047298 9.496766 4.029114 21 6 0 2.560820 7.839704 6.471361 22 6 0 2.201586 7.117193 7.595871 23 6 0 1.753328 5.496162 9.349033 24 6 0 1.635886 6.839038 9.731222 25 6 0 1.266570 7.314691 11.074063 26 6 0 1.078639 6.427627 12.143062 27 6 0 0.727889 6.898031 13.398764 28 6 0 0.560143 8.274453 13.603999 29 6 0 0.748056 9.170781 12.542189 30 6 0 1.098214 8.689871 11.291051 31 6 0 0.198008 8.763480 14.898069 32 1 0 5.368855 7.893611 0.485296 33 1 0 4.809603 5.058626 3.484125 34 1 0 1.179771 6.320373 3.182969 35 1 0 -0.313646 10.013241 1.654307 36 1 0 2.573266 8.916985 6.600304 37 1 0 1.594784 4.613723 9.953838 38 1 0 1.209469 5.359463 12.007219 39 1 0 0.584758 6.206688 14.221929 40 1 0 0.618240 10.235433 12.703540 41 1 0 1.245038 9.375141 10.463865 42 1 0 4.669888 8.593156 4.962555 43 1 0 4.995818 6.929206 5.511925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072954 0.000000 3 F 5.682141 5.444922 0.000000 4 O 2.797633 4.946934 4.251649 0.000000 5 H 2.788095 4.454084 4.581930 0.966850 0.000000 6 N 6.827974 5.686806 5.637968 4.206751 4.801654 7 N 6.507155 5.418774 3.634235 4.011441 4.668787 8 N 5.299907 5.482633 3.727533 2.862970 3.648709 9 N 2.602792 7.633379 4.759593 4.206248 4.244904 10 N 9.351424 14.602966 11.593222 11.724484 11.627573 11 C 7.258933 5.517902 4.878271 4.605120 5.199708 12 C 5.557155 5.638676 5.000663 3.046898 3.767528 13 C 4.265388 5.830750 3.002323 2.352199 3.202822 14 C 3.334036 4.916004 2.865331 1.409220 1.951885 15 C 4.540705 3.622115 2.369006 2.466450 2.529944 16 C 5.043725 2.347612 3.636965 2.790142 2.493683 17 C 6.328721 1.345721 4.100126 4.177555 3.824338 18 C 7.066813 2.373096 3.634695 5.068744 4.830077 19 C 6.715876 3.614394 2.371503 4.879710 4.833779 20 C 5.556731 4.080994 1.368768 3.769568 3.885910 21 C 2.813262 5.813212 2.885593 2.395096 2.683479 22 C 1.773963 6.656236 4.197727 2.868200 2.973359 23 C 1.689869 8.393728 6.621866 4.439006 4.361512 24 C 2.561718 8.531455 6.084319 4.902226 4.863769 25 C 3.993585 9.755286 7.085666 6.361592 6.299707 26 C 4.683539 10.829886 8.441375 7.309237 7.214592 27 C 6.062332 12.004978 9.454586 8.649360 8.547195 28 C 6.767855 12.214047 9.307349 9.140464 9.055344 29 C 6.317850 11.278825 8.101074 8.409463 8.352563 30 C 5.008946 10.023339 6.900318 7.025706 6.984587 31 C 8.192168 13.522337 10.550447 10.565157 10.472824 32 H 8.305373 5.813453 5.451680 5.622424 6.156342 33 H 4.992166 6.022859 5.595413 2.745504 3.461192 34 H 4.751159 2.555315 4.536013 2.442583 1.991342 35 H 8.053137 2.598281 4.542404 6.110881 5.808728 36 H 3.761275 6.102059 2.215627 3.376323 3.646472 37 H 2.422490 9.160269 7.689709 5.211204 5.089274 38 H 4.394772 10.865416 8.828326 7.153548 7.045599 39 H 6.748848 12.860042 10.481455 9.432933 9.314942 40 H 7.152689 11.636358 8.231038 9.040738 8.996789 41 H 4.962067 9.355602 5.958174 6.595523 6.586686 42 H 4.930487 6.230928 2.336095 3.303880 4.065271 43 H 3.907832 6.725403 3.893523 2.531742 3.474447 6 7 8 9 10 6 N 0.000000 7 N 2.263551 0.000000 8 N 2.189885 1.352282 0.000000 9 N 8.017417 6.943903 6.036172 0.000000 10 N 15.570183 14.371771 13.536201 7.604904 0.000000 11 C 1.359502 1.320721 2.081500 8.021443 15.533498 12 C 1.320008 2.208199 1.347753 6.800244 14.321094 13 C 3.595791 2.431462 1.441298 4.676963 12.115557 14 C 4.354446 3.396495 2.485245 3.781214 11.376915 15 C 4.508438 3.317745 2.959168 4.648626 12.064449 16 C 4.490200 3.861117 3.568828 5.575728 12.911139 17 C 5.204868 4.489004 4.561841 6.614634 13.694493 18 C 5.913137 4.718200 5.058884 6.856857 13.668133 19 C 5.884294 4.247176 4.615828 6.142621 12.903290 20 C 5.219329 3.514510 3.596449 5.046635 12.117182 21 C 5.779443 4.611200 3.774422 2.380812 9.932681 22 C 6.748927 5.847995 4.853767 1.340659 8.902499 23 C 8.466509 7.978980 6.816991 2.306314 7.773489 24 C 8.875884 8.029767 7.005681 1.341122 6.860647 25 C 10.297900 9.337635 8.368770 2.437923 5.389211 26 C 11.291013 10.501852 9.453045 3.718487 4.831692 27 C 12.610192 11.724098 10.720501 4.859762 3.508435 28 C 13.021396 11.910450 11.023161 5.061151 2.592651 29 C 12.177391 10.903331 10.114921 4.215570 3.511317 30 C 10.808519 9.582127 8.764350 2.830482 4.833055 31 C 14.425207 13.261714 12.405115 6.459309 1.162649 32 H 2.151857 2.099506 3.123817 8.972262 16.451294 33 H 2.150246 3.234783 2.134740 6.587048 14.010834 34 H 4.297547 4.213126 3.686603 5.782226 13.141617 35 H 6.755612 5.623660 6.073286 7.772616 14.323135 36 H 6.289127 4.769021 4.187913 2.556131 9.726843 37 H 9.181922 8.875332 7.661683 3.343363 7.713114 38 H 11.135193 10.560036 9.426151 4.078256 5.630446 39 H 13.405758 12.627865 11.576550 5.823508 3.489492 40 H 12.677441 11.249928 10.567332 4.853363 3.494077 41 H 10.217247 8.837889 8.125476 2.466306 5.652254 42 H 4.205603 2.495218 2.051398 4.784256 11.990564 43 H 3.979099 3.229666 2.077370 4.562530 11.826776 11 12 13 14 15 11 C 0.000000 12 C 2.088457 0.000000 13 C 3.467127 2.520382 0.000000 14 C 4.331209 3.272424 1.549100 0.000000 15 C 4.197934 3.789799 2.563925 1.567608 0.000000 16 C 4.359290 3.987299 3.594758 2.568909 1.398665 17 C 4.865110 4.992744 4.740678 3.842020 2.402044 18 C 5.270326 5.754751 5.126406 4.372845 2.805244 19 C 5.094467 5.582592 4.443669 3.856694 2.414448 20 C 4.555690 4.672267 3.167934 2.590067 1.395995 21 C 5.683087 4.650619 2.497721 1.477170 2.430249 22 C 6.841525 5.525106 3.573340 2.570400 3.619480 23 C 8.829345 7.179939 5.636234 4.736663 5.850182 24 C 9.032289 7.608850 5.684379 4.795287 5.765609 25 C 10.395454 9.033557 7.003001 6.163802 7.039596 26 C 11.501863 9.999949 8.121903 7.299667 8.250583 27 C 12.768021 11.322870 9.357354 8.558941 9.445801 28 C 13.035734 11.765447 9.617704 8.842169 9.597283 29 C 12.076964 10.963018 8.699207 7.936634 8.584321 30 C 10.734001 9.593238 7.358488 6.563261 7.254018 31 C 14.409158 13.173196 10.989897 10.236572 10.950809 32 H 1.081662 3.132520 4.454498 5.288966 4.951194 33 H 3.148755 1.080261 2.851372 3.381480 4.183788 34 H 4.495537 3.750952 3.826649 2.794635 2.179423 35 H 6.070047 6.719727 6.202506 5.456457 3.889313 36 H 5.966226 5.261961 2.903386 2.194331 2.670984 37 H 9.653210 7.895735 6.547694 5.682474 6.812167 38 H 11.472820 9.833313 8.165034 7.347381 8.390817 39 H 13.634084 12.106115 10.237477 9.447049 10.378461 40 H 12.468903 11.504827 9.151876 8.429707 8.954590 41 H 10.031611 9.052960 6.724291 5.950679 6.516512 42 H 3.743191 3.334149 1.087995 2.176597 2.831179 43 H 4.104631 2.768884 1.092930 2.152747 3.496361 16 17 18 19 20 16 C 0.000000 17 C 1.387625 0.000000 18 C 2.433546 1.397706 0.000000 19 C 2.781916 2.382444 1.379424 0.000000 20 C 2.399083 2.735342 2.385260 1.366844 0.000000 21 C 3.548617 4.683806 4.985482 4.265286 2.995686 22 C 4.494203 5.664600 6.085053 5.477545 4.290446 23 C 6.438237 7.627553 8.225714 7.781532 6.662792 24 C 6.545481 7.628231 7.995073 7.385110 6.304507 25 C 7.849954 8.842986 9.088907 8.419671 7.416352 26 C 8.972078 10.000569 10.339846 9.739748 8.728921 27 C 10.197117 11.162439 11.410235 10.767259 9.812472 28 C 10.435004 11.299420 11.376233 10.641066 9.766478 29 C 9.494085 10.295081 10.257365 9.451700 8.617815 30 C 8.168742 9.027521 9.058587 8.270204 7.368009 31 C 11.794480 12.610700 12.625849 11.871969 11.049514 32 H 5.015811 5.263314 5.522356 5.419060 5.114831 33 H 4.315123 5.463080 6.371375 6.249217 5.255895 34 H 1.083455 2.129217 3.399102 3.863833 3.399712 35 H 3.400005 2.144701 1.089376 2.175051 3.388291 36 H 3.947444 4.863624 4.854315 3.899636 2.687713 37 H 7.294982 8.489254 9.166268 8.793340 7.690984 38 H 9.016904 10.113502 10.591200 10.078570 9.026039 39 H 11.078756 12.067854 12.376108 11.775441 10.810047 40 H 9.909663 10.613231 10.434861 9.566228 8.822329 41 H 7.502965 8.294197 8.211646 7.350221 6.485710 42 H 4.062438 5.021581 5.109817 4.182253 2.926739 43 H 4.460128 5.698394 6.168071 5.493029 4.181490 21 22 23 24 25 21 C 0.000000 22 C 1.384049 0.000000 23 C 3.798056 2.429456 0.000000 24 C 3.533203 2.226457 1.401135 0.000000 25 C 4.809946 3.607087 2.553373 1.471687 0.000000 26 C 6.029843 4.734285 3.021495 2.509334 1.401770 27 C 7.227399 5.991109 4.406482 3.778731 2.422400 28 C 7.420662 6.334918 5.219897 4.268025 2.796562 29 C 6.474011 5.549418 4.970879 3.758564 2.422668 30 C 5.107975 4.164745 3.794784 2.479463 1.402336 31 C 8.800321 7.748980 6.624665 5.698007 4.226563 32 H 6.612182 7.822704 9.868416 10.026681 11.370394 33 H 4.659936 5.286388 6.627926 7.229700 8.674680 34 H 3.876749 4.599209 6.247290 6.584578 7.953965 35 H 6.015882 7.072176 9.158886 8.894537 9.925273 36 H 1.085042 2.090109 4.464286 3.872879 4.928420 37 H 4.844360 3.492217 1.081491 2.236800 2.942424 38 H 6.214778 4.851175 2.716693 2.747933 2.167247 39 H 8.163508 6.880974 5.061178 4.655233 3.406113 40 H 6.953645 6.190209 5.916235 4.626638 3.406796 41 H 4.475370 3.773421 4.067885 2.668585 2.149013 42 H 2.700436 3.899402 6.110555 5.917962 7.111088 43 H 2.771054 3.490831 5.224056 5.394417 6.707702 26 27 28 29 30 26 C 0.000000 27 C 1.386035 0.000000 28 C 2.411211 1.401712 0.000000 29 C 2.791681 2.428893 1.402197 0.000000 30 C 2.417447 2.791108 2.410772 1.385363 0.000000 31 C 3.717766 2.451242 1.430003 2.453288 3.718383 32 H 12.508340 13.758176 13.977450 12.975038 11.646319 33 H 9.527405 10.878597 11.437277 10.744976 9.375950 34 H 8.961305 10.242087 10.620745 9.793171 8.447613 35 H 11.171797 12.195146 12.107106 10.971915 9.829114 36 H 6.257235 7.328073 7.315549 6.221077 4.922446 37 H 2.889525 4.223397 5.272105 5.308793 4.318530 38 H 1.084686 2.129673 3.386516 3.876240 3.408356 39 H 2.148121 1.084455 2.158262 3.410871 3.875549 40 H 3.876273 3.410808 2.158622 1.084606 2.148084 41 H 3.396355 3.875196 3.397210 2.146668 1.084153 42 H 8.315423 9.464799 9.574243 8.553670 7.267467 43 H 7.718021 8.967632 9.325586 8.514267 7.189545 31 32 33 34 35 31 C 0.000000 32 H 15.336961 0.000000 33 H 12.855772 4.164478 0.000000 34 H 12.007339 5.225031 3.854657 0.000000 35 H 13.312435 6.176588 7.358269 4.266659 0.000000 36 H 8.632400 6.801171 5.440469 4.512471 5.830859 37 H 6.604308 10.707687 7.238107 6.994967 10.083606 38 H 4.579017 12.509081 9.257138 8.876464 11.452524 39 H 2.672812 14.643374 11.596025 11.055569 13.162147 40 H 2.675669 13.316829 11.373850 10.309426 11.090686 41 H 4.597017 10.898286 8.947357 7.896031 8.969112 42 H 10.896842 4.585168 3.833820 4.529170 6.147907 43 H 10.699684 5.131884 2.765090 4.511866 7.251407 36 37 38 39 40 36 H 0.000000 37 H 5.542715 0.000000 38 H 6.614427 2.218326 0.000000 39 H 8.330009 4.666293 2.452141 0.000000 40 H 6.542929 6.333887 4.960796 4.305510 0.000000 41 H 4.111107 4.801411 4.302194 4.959648 2.479742 42 H 2.680095 7.085552 8.488731 10.398054 8.890206 43 H 3.317317 6.054675 7.680454 9.789977 9.045089 41 42 43 41 H 0.000000 42 H 6.527290 0.000000 43 H 6.676276 1.782348 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): 0.3150514 0.0583377 0.0552082 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 2801.3842191749 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-83015.chk" B after Tr= -0.000065 0.000037 -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= 37192323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1106. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 3347 2679. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1106. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 2397 1843. Error on total polarization charges = 0.00821 SCF Done: E(RAPF) = -1753.54017657 A.U. after 5 cycles NFock= 5 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 0.000000471 0.000000025 0.000000071 2 9 -0.000001121 -0.000000456 0.000000519 3 9 -0.000000743 0.000000049 -0.000000217 4 8 -0.000000193 0.000000029 -0.000000080 5 1 -0.000000179 -0.000000108 0.000000122 6 7 -0.000000913 0.000000259 -0.000000611 7 7 -0.000000975 0.000000242 -0.000000572 8 7 -0.000000674 0.000000253 -0.000000547 9 7 0.000000372 0.000000005 0.000000023 10 7 0.000001690 -0.000000060 0.000000422 11 6 -0.000001123 0.000000206 -0.000000609 12 6 -0.000000626 0.000000247 -0.000000536 13 6 -0.000000452 0.000000227 -0.000000473 14 6 -0.000000301 0.000000077 -0.000000172 15 6 -0.000000641 -0.000000145 0.000000041 16 6 -0.000000713 -0.000000207 0.000000229 17 6 -0.000001019 -0.000000328 0.000000346 18 6 -0.000001202 -0.000000318 0.000000317 19 6 -0.000001129 -0.000000169 0.000000098 20 6 -0.000000832 -0.000000103 -0.000000007 21 6 -0.000000134 0.000000073 -0.000000111 22 6 0.000000161 0.000000006 0.000000038 23 6 0.000000761 0.000000016 0.000000107 24 6 0.000000715 -0.000000014 0.000000152 25 6 0.000000885 -0.000000003 0.000000186 26 6 0.000001226 -0.000000005 0.000000258 27 6 0.000001413 -0.000000029 0.000000311 28 6 0.000001309 -0.000000039 0.000000323 29 6 0.000001001 -0.000000032 0.000000258 30 6 0.000000787 -0.000000021 0.000000194 31 6 0.000001514 -0.000000047 0.000000390 32 1 -0.000001379 0.000000239 -0.000000668 33 1 -0.000000398 0.000000240 -0.000000487 34 1 -0.000000623 -0.000000216 0.000000234 35 1 -0.000001395 -0.000000439 0.000000465 36 1 -0.000000228 0.000000040 -0.000000111 37 1 0.000000994 0.000000012 0.000000187 38 1 0.000001325 0.000000005 0.000000254 39 1 0.000001685 -0.000000016 0.000000358 40 1 0.000000888 -0.000000044 0.000000260 41 1 0.000000531 -0.000000026 0.000000158 42 1 -0.000000534 0.000000258 -0.000000550 43 1 -0.000000199 0.000000319 -0.000000568 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001690 RMS 0.000000583 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 0.000000020 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 35 DE= -1.27D-11 DEPred=-7.56D-12 R= 1.69D+00 Trust test= 1.69D+00 RLast= 1.45D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 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 --- 0.00066 0.00331 0.00465 0.00574 0.00918 Eigenvalues --- 0.01188 0.01479 0.01529 0.01714 0.01786 Eigenvalues --- 0.01810 0.01841 0.01924 0.02018 0.02062 Eigenvalues --- 0.02064 0.02127 0.02132 0.02137 0.02164 Eigenvalues --- 0.02170 0.02173 0.02200 0.02207 0.02223 Eigenvalues --- 0.02289 0.02329 0.02425 0.02476 0.02492 Eigenvalues --- 0.02511 0.03708 0.04523 0.04902 0.05510 Eigenvalues --- 0.05750 0.06199 0.06513 0.07182 0.07346 Eigenvalues --- 0.07800 0.08345 0.09465 0.11853 0.12773 Eigenvalues --- 0.15339 0.15658 0.15851 0.15950 0.15963 Eigenvalues --- 0.15992 0.16002 0.16005 0.16018 0.16104 Eigenvalues --- 0.16170 0.16521 0.18760 0.20716 0.22040 Eigenvalues --- 0.22685 0.22966 0.23302 0.23470 0.23708 Eigenvalues --- 0.23919 0.24091 0.24273 0.24765 0.24955 Eigenvalues --- 0.25101 0.25125 0.25436 0.25824 0.25949 Eigenvalues --- 0.27275 0.28036 0.31732 0.32954 0.34284 Eigenvalues --- 0.34480 0.34621 0.34963 0.35197 0.35315 Eigenvalues --- 0.35355 0.35373 0.35448 0.35527 0.35691 Eigenvalues --- 0.35820 0.35900 0.36307 0.36819 0.39625 Eigenvalues --- 0.40295 0.40710 0.41193 0.41714 0.42364 Eigenvalues --- 0.43142 0.43867 0.44635 0.45472 0.45608 Eigenvalues --- 0.46361 0.46529 0.46710 0.47002 0.48601 Eigenvalues --- 0.49369 0.50734 0.51507 0.51902 0.52163 Eigenvalues --- 0.53597 0.54232 0.54438 0.55384 0.56716 Eigenvalues --- 0.59881 0.65954 1.26279 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-1.20311103D-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: 0.37889 0.62111 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002875 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35230 -0.00000 -0.00000 0.00000 -0.00000 3.35230 R2 3.19339 -0.00000 0.00000 -0.00000 0.00000 3.19339 R3 2.54305 0.00000 0.00000 -0.00000 -0.00000 2.54304 R4 2.58660 0.00000 -0.00000 0.00000 -0.00000 2.58660 R5 1.82708 0.00000 0.00000 -0.00000 -0.00000 1.82708 R6 2.66304 0.00000 -0.00000 0.00000 -0.00000 2.66304 R7 2.56909 -0.00000 -0.00000 0.00000 -0.00000 2.56909 R8 2.49445 0.00000 0.00000 -0.00000 0.00000 2.49445 R9 2.55544 -0.00000 -0.00000 0.00000 -0.00000 2.55544 R10 2.49580 0.00000 0.00000 -0.00000 0.00000 2.49580 R11 2.54688 0.00000 -0.00000 0.00000 -0.00000 2.54688 R12 2.72366 0.00000 0.00000 0.00000 0.00000 2.72366 R13 2.53348 -0.00000 -0.00000 -0.00000 -0.00000 2.53348 R14 2.53435 0.00000 0.00000 0.00000 0.00000 2.53435 R15 2.19709 -0.00000 0.00000 0.00000 0.00000 2.19709 R16 2.04404 -0.00000 -0.00000 -0.00000 -0.00000 2.04404 R17 2.04140 0.00000 -0.00000 0.00000 -0.00000 2.04140 R18 2.92738 -0.00000 -0.00000 -0.00000 -0.00000 2.92738 R19 2.05601 -0.00000 -0.00000 -0.00000 -0.00000 2.05601 R20 2.06534 0.00000 0.00000 -0.00000 0.00000 2.06534 R21 2.96235 -0.00000 0.00000 -0.00000 0.00000 2.96235 R22 2.79145 0.00000 -0.00000 0.00000 -0.00000 2.79145 R23 2.64309 -0.00000 0.00000 0.00000 0.00000 2.64309 R24 2.63805 0.00000 -0.00000 0.00000 0.00000 2.63805 R25 2.62223 0.00000 -0.00000 -0.00000 -0.00000 2.62223 R26 2.04743 0.00000 0.00000 -0.00000 0.00000 2.04743 R27 2.64128 0.00000 0.00000 0.00000 0.00000 2.64128 R28 2.60673 0.00000 -0.00000 0.00000 -0.00000 2.60673 R29 2.05862 -0.00000 -0.00000 0.00000 0.00000 2.05862 R30 2.58296 0.00000 0.00000 -0.00000 0.00000 2.58296 R31 2.61547 0.00000 0.00000 0.00000 0.00000 2.61547 R32 2.05043 -0.00000 -0.00000 0.00000 0.00000 2.05043 R33 2.64776 -0.00000 0.00000 -0.00000 0.00000 2.64776 R34 2.04372 -0.00000 0.00000 -0.00000 0.00000 2.04372 R35 2.78109 0.00000 0.00000 -0.00000 0.00000 2.78109 R36 2.64896 0.00000 0.00000 -0.00000 0.00000 2.64896 R37 2.65003 0.00000 0.00000 -0.00000 0.00000 2.65003 R38 2.61923 -0.00000 -0.00000 0.00000 -0.00000 2.61923 R39 2.04976 -0.00000 -0.00000 -0.00000 -0.00000 2.04976 R40 2.64885 0.00000 -0.00000 0.00000 -0.00000 2.64885 R41 2.04932 -0.00000 -0.00000 -0.00000 -0.00000 2.04932 R42 2.64977 0.00000 -0.00000 0.00000 -0.00000 2.64977 R43 2.70231 -0.00000 -0.00000 0.00000 -0.00000 2.70231 R44 2.61796 0.00000 -0.00000 0.00000 -0.00000 2.61796 R45 2.04961 0.00000 -0.00000 -0.00000 -0.00000 2.04961 R46 2.04875 -0.00000 -0.00000 -0.00000 -0.00000 2.04875 A1 1.55406 -0.00000 0.00000 -0.00000 0.00000 1.55406 A2 1.90318 0.00000 0.00000 -0.00000 0.00000 1.90318 A3 1.78730 -0.00000 -0.00000 -0.00000 -0.00000 1.78730 A4 1.78511 -0.00000 -0.00000 0.00000 -0.00000 1.78511 A5 1.91530 0.00000 0.00000 -0.00000 0.00000 1.91530 A6 2.11135 -0.00000 -0.00000 -0.00000 -0.00000 2.11135 A7 2.25599 0.00000 -0.00000 0.00000 0.00000 2.25599 A8 1.95899 0.00000 0.00000 0.00000 0.00000 1.95899 A9 2.01127 0.00000 0.00000 0.00000 0.00000 2.01127 A10 2.15100 -0.00000 0.00000 -0.00000 -0.00000 2.15100 A11 2.12089 -0.00000 -0.00000 0.00000 -0.00000 2.12089 A12 1.92579 0.00000 -0.00000 0.00000 0.00000 1.92579 A13 2.21563 -0.00000 -0.00000 0.00000 -0.00000 2.21563 A14 2.14177 0.00000 0.00000 -0.00000 0.00000 2.14177 A15 1.96121 0.00000 -0.00000 -0.00000 -0.00000 1.96121 A16 1.87759 -0.00000 -0.00000 -0.00000 -0.00000 1.87759 A17 1.90844 0.00000 0.00000 0.00000 0.00000 1.90844 A18 1.92025 -0.00000 0.00000 0.00000 0.00000 1.92025 A19 1.88301 0.00000 0.00000 -0.00000 0.00000 1.88301 A20 1.91322 -0.00000 0.00000 -0.00000 -0.00000 1.91322 A21 1.83668 0.00000 0.00000 -0.00000 0.00000 1.83668 A22 1.95111 -0.00000 -0.00000 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0.00000 -3.13099 D41 1.99401 -0.00000 0.00000 0.00000 0.00000 1.99401 D42 -1.08945 -0.00000 0.00000 0.00000 0.00000 -1.08944 D43 -2.18343 0.00000 0.00000 0.00000 0.00000 -2.18343 D44 1.01629 -0.00000 0.00000 0.00000 0.00000 1.01629 D45 0.10671 -0.00000 -0.00000 -0.00000 -0.00000 0.10671 D46 -3.02533 -0.00000 -0.00000 -0.00000 -0.00000 -3.02533 D47 -1.94464 -0.00000 -0.00000 -0.00000 -0.00000 -1.94464 D48 1.20651 -0.00000 -0.00000 -0.00000 -0.00000 1.20651 D49 2.23880 -0.00000 -0.00000 -0.00000 -0.00000 2.23879 D50 -0.89324 -0.00000 -0.00000 -0.00000 -0.00000 -0.89325 D51 -3.10837 -0.00000 -0.00000 0.00000 -0.00000 -3.10837 D52 -0.03198 -0.00000 -0.00000 0.00000 -0.00000 -0.03198 D53 -0.02292 -0.00000 -0.00000 0.00000 -0.00000 -0.02292 D54 3.05347 0.00000 -0.00000 0.00000 -0.00000 3.05347 D55 0.05954 0.00000 0.00000 0.00000 0.00000 0.05954 D56 -3.12445 0.00000 0.00000 0.00000 0.00000 -3.12445 D57 -3.02482 0.00000 0.00000 0.00000 0.00000 -3.02482 D58 0.07438 0.00000 0.00000 0.00000 0.00000 0.07438 D59 3.14136 0.00000 0.00000 -0.00000 -0.00000 3.14136 D60 -0.05974 -0.00000 -0.00000 -0.00000 -0.00000 -0.05974 D61 0.06246 -0.00000 0.00000 -0.00000 0.00000 0.06246 D62 -3.13865 -0.00000 -0.00000 -0.00000 -0.00000 -3.13865 D63 -3.11027 -0.00000 0.00000 0.00000 0.00000 -3.11027 D64 0.09458 0.00000 0.00000 0.00000 0.00000 0.09459 D65 0.09164 0.00000 0.00000 0.00000 0.00000 0.09164 D66 -2.98669 0.00000 0.00000 0.00000 0.00000 -2.98669 D67 -0.04002 -0.00000 -0.00000 -0.00000 -0.00000 -0.04002 D68 3.03529 -0.00000 -0.00000 -0.00000 -0.00000 3.03529 D69 3.05567 0.00000 -0.00000 0.00000 -0.00000 3.05567 D70 -0.04259 -0.00000 -0.00000 -0.00000 -0.00000 -0.04259 D71 0.07943 -0.00000 0.00000 0.00000 0.00000 0.07943 D72 -3.11919 -0.00000 0.00000 0.00000 0.00000 -3.11919 D73 -3.07156 -0.00000 0.00000 0.00000 0.00000 -3.07156 D74 0.01300 -0.00000 0.00000 0.00000 0.00000 0.01300 D75 0.00590 0.00000 -0.00000 -0.00000 -0.00000 0.00590 D76 3.13673 0.00000 0.00000 0.00000 0.00000 3.13674 D77 -3.12697 0.00000 -0.00000 -0.00000 -0.00000 -3.12697 D78 0.00386 -0.00000 -0.00000 -0.00000 -0.00000 0.00386 D79 -3.07750 -0.00000 -0.00004 0.00000 -0.00004 -3.07754 D80 0.06400 -0.00000 -0.00004 0.00000 -0.00004 0.06395 D81 0.07541 -0.00000 -0.00005 -0.00000 -0.00005 0.07537 D82 -3.06628 -0.00000 -0.00004 -0.00000 -0.00004 -3.06632 D83 -3.13895 0.00000 -0.00000 -0.00000 -0.00000 -3.13895 D84 0.00830 -0.00000 -0.00000 0.00000 -0.00000 0.00829 D85 0.00274 0.00000 -0.00000 -0.00000 -0.00000 0.00274 D86 -3.13320 -0.00000 -0.00000 0.00000 -0.00000 -3.13320 D87 3.13923 0.00000 0.00000 0.00000 0.00000 3.13923 D88 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D89 -0.00245 0.00000 0.00000 0.00000 0.00000 -0.00245 D90 3.14026 -0.00000 0.00000 0.00000 0.00000 3.14026 D91 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D92 -3.14069 -0.00000 -0.00000 0.00000 -0.00000 -3.14069 D93 3.13504 -0.00000 0.00000 -0.00000 0.00000 3.13505 D94 -0.00463 0.00000 0.00000 -0.00000 0.00000 -0.00463 D95 -0.00102 0.00000 0.00000 -0.00000 0.00000 -0.00102 D96 3.14135 0.00000 -0.00000 0.00000 -0.00000 3.14135 D97 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D98 -0.00215 0.00000 0.00000 0.00000 0.00000 -0.00215 D99 0.00130 0.00000 -0.00000 -0.00000 -0.00000 0.00130 D100 -3.14099 0.00000 -0.00000 0.00000 -0.00000 -3.14099 D101 -3.14107 0.00000 0.00000 -0.00000 0.00000 -3.14107 D102 -0.00018 0.00000 0.00000 -0.00000 0.00000 -0.00018 D103 0.00045 -0.00000 -0.00000 0.00000 -0.00000 0.00045 D104 3.14092 -0.00000 -0.00000 -0.00000 -0.00000 3.14091 D105 -3.14043 -0.00000 -0.00000 -0.00000 -0.00000 -3.14043 D106 0.00003 0.00000 -0.00000 -0.00000 -0.00000 0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000177 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.245046D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188309 5.347829 7.722857 2 9 0 -0.344096 7.422906 1.453283 3 9 0 2.950012 10.166725 4.809991 4 8 0 2.719525 5.927454 5.037974 5 1 0 1.771464 5.742806 4.994543 6 7 0 5.179231 6.080576 1.628699 7 7 0 4.919257 8.144665 2.520670 8 7 0 4.750544 7.192482 3.465949 9 7 0 1.879734 7.719599 8.749509 10 7 0 -0.096607 9.160462 15.950380 11 6 0 5.173794 7.427115 1.441487 12 6 0 4.904920 5.972066 2.915322 13 6 0 4.413375 7.545207 4.822136 14 6 0 2.912828 7.320034 5.134174 15 6 0 2.012012 8.104089 4.118703 16 6 0 1.196085 7.402881 3.224928 17 6 0 0.435482 8.112363 2.306439 18 6 0 0.408441 9.509769 2.296063 19 6 0 1.248407 10.183506 3.158238 20 6 0 2.047289 9.496760 4.029116 21 6 0 2.560827 7.839703 6.471362 22 6 0 2.201595 7.117191 7.595872 23 6 0 1.753339 5.496161 9.349035 24 6 0 1.635891 6.839037 9.731222 25 6 0 1.266571 7.314691 11.074062 26 6 0 1.078588 6.427624 12.143050 27 6 0 0.727836 6.898030 13.398751 28 6 0 0.560138 8.274456 13.603996 29 6 0 0.748102 9.170787 12.542197 30 6 0 1.098262 8.689875 11.291060 31 6 0 0.198001 8.763484 14.898065 32 1 0 5.368843 7.893626 0.485289 33 1 0 4.809618 5.058637 3.484119 34 1 0 1.179776 6.320361 3.182978 35 1 0 -0.313669 10.013219 1.654320 36 1 0 2.573270 8.916985 6.600304 37 1 0 1.594801 4.613722 9.953841 38 1 0 1.209376 5.359456 12.007199 39 1 0 0.584664 6.206684 14.221907 40 1 0 0.618324 10.235443 12.703556 41 1 0 1.245124 9.375147 10.463883 42 1 0 4.669887 8.593166 4.962550 43 1 0 4.995829 6.929218 5.511919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072947 0.000000 3 F 5.682142 5.444922 0.000000 4 O 2.797633 4.946934 4.251649 0.000000 5 H 2.788094 4.454082 4.581930 0.966850 0.000000 6 N 6.827979 5.686806 5.637965 4.206751 4.801653 7 N 6.507159 5.418776 3.634232 4.011442 4.668786 8 N 5.299911 5.482634 3.727530 2.862970 3.648709 9 N 2.602791 7.633371 4.759593 4.206248 4.244903 10 N 9.351425 14.602950 11.593218 11.724485 11.627572 11 C 7.258937 5.517904 4.878267 4.605121 5.199707 12 C 5.557161 5.638676 5.000660 3.046899 3.767528 13 C 4.265392 5.830751 3.002322 2.352199 3.202821 14 C 3.334037 4.916004 2.865331 1.409220 1.951885 15 C 4.540702 3.622115 2.369006 2.466450 2.529943 16 C 5.043720 2.347612 3.636965 2.790142 2.493681 17 C 6.328715 1.345721 4.100126 4.177554 3.824336 18 C 7.066807 2.373096 3.634695 5.068744 4.830076 19 C 6.715872 3.614394 2.371503 4.879710 4.833778 20 C 5.556729 4.080994 1.368768 3.769568 3.885910 21 C 2.813262 5.813210 2.885594 2.395096 2.683480 22 C 1.773963 6.656231 4.197727 2.868200 2.973359 23 C 1.689869 8.393717 6.621867 4.439007 4.361510 24 C 2.561718 8.531443 6.084319 4.902227 4.863768 25 C 3.993585 9.755272 7.085665 6.361593 6.299706 26 C 4.683540 10.829853 8.441377 7.309237 7.214583 27 C 6.062332 12.004946 9.454587 8.649360 8.547188 28 C 6.767856 12.214032 9.307346 9.140465 9.055343 29 C 6.317851 11.278829 8.101068 8.409464 8.352569 30 C 5.008947 10.023345 6.900313 7.025706 6.984593 31 C 8.192169 13.522321 10.550445 10.565157 10.472824 32 H 8.305376 5.813455 5.451676 5.622425 6.156341 33 H 4.992173 6.022859 5.595411 2.745505 3.461191 34 H 4.751154 2.555315 4.536013 2.442583 1.991339 35 H 8.053130 2.598281 4.542404 6.110880 5.808726 36 H 3.761275 6.102058 2.215627 3.376323 3.646473 37 H 2.422489 9.160258 7.689710 5.211204 5.089271 38 H 4.394773 10.865368 8.828332 7.153549 7.045583 39 H 6.748849 12.859997 10.481457 9.432933 9.314930 40 H 7.152690 11.636376 8.231030 9.040739 8.996799 41 H 4.962067 9.355628 5.958165 6.595524 6.586700 42 H 4.930490 6.230930 2.336094 3.303880 4.065271 43 H 3.907839 6.725403 3.893523 2.531742 3.474447 6 7 8 9 10 6 N 0.000000 7 N 2.263551 0.000000 8 N 2.189885 1.352282 0.000000 9 N 8.017419 6.943904 6.036175 0.000000 10 N 15.570186 14.371772 13.536204 7.604903 0.000000 11 C 1.359502 1.320721 2.081500 8.021444 15.533499 12 C 1.320008 2.208199 1.347753 6.800247 14.321099 13 C 3.595791 2.431462 1.441298 4.676966 12.115560 14 C 4.354446 3.396494 2.485245 3.781214 11.376914 15 C 4.508437 3.317745 2.959168 4.648623 12.064442 16 C 4.490200 3.861118 3.568829 5.575722 12.911130 17 C 5.204867 4.489006 4.561842 6.614626 13.694479 18 C 5.913136 4.718201 5.058884 6.856849 13.668118 19 C 5.884292 4.247175 4.615828 6.142616 12.903278 20 C 5.219327 3.514508 3.596448 5.046631 12.117174 21 C 5.779443 4.611199 3.774422 2.380812 9.932680 22 C 6.748929 5.847996 4.853769 1.340659 8.902499 23 C 8.466515 7.978983 6.816997 2.306314 7.773491 24 C 8.875889 8.029770 7.005686 1.341122 6.860647 25 C 10.297904 9.337638 8.368774 2.437922 5.389211 26 C 11.291027 10.501864 9.453060 3.718488 4.831692 27 C 12.610205 11.724109 10.720514 4.859763 3.508435 28 C 13.021400 11.910452 11.023164 5.061150 2.592651 29 C 12.177386 10.903323 10.114915 4.215569 3.511318 30 C 10.808514 9.582118 8.764343 2.830480 4.833055 31 C 14.425211 13.261715 12.405118 6.459308 1.162649 32 H 2.151857 2.099506 3.123817 8.972263 16.451293 33 H 2.150246 3.234783 2.134740 6.587053 14.010841 34 H 4.297548 4.213129 3.686604 5.782221 13.141609 35 H 6.755612 5.623662 6.073287 7.772607 14.323116 36 H 6.289126 4.769019 4.187912 2.556131 9.726841 37 H 9.181928 8.875336 7.661688 3.343363 7.713118 38 H 11.135215 10.560058 9.426176 4.078259 5.630445 39 H 13.405776 12.627882 11.576570 5.823509 3.489492 40 H 12.677430 11.249912 10.567318 4.853361 3.494077 41 H 10.217234 8.837871 8.125458 2.466303 5.652254 42 H 4.205603 2.495218 2.051398 4.784259 11.990567 43 H 3.979099 3.229666 2.077370 4.562536 11.826784 11 12 13 14 15 11 C 0.000000 12 C 2.088457 0.000000 13 C 3.467127 2.520382 0.000000 14 C 4.331209 3.272423 1.549100 0.000000 15 C 4.197934 3.789798 2.563925 1.567608 0.000000 16 C 4.359291 3.987299 3.594758 2.568909 1.398665 17 C 4.865111 4.992744 4.740678 3.842020 2.402044 18 C 5.270326 5.754751 5.126407 4.372845 2.805244 19 C 5.094466 5.582591 4.443670 3.856694 2.414448 20 C 4.555687 4.672265 3.167934 2.590067 1.395995 21 C 5.683087 4.650620 2.497721 1.477170 2.430248 22 C 6.841526 5.525109 3.573343 2.570400 3.619477 23 C 8.829350 7.179945 5.636240 4.736664 5.850177 24 C 9.032292 7.608856 5.684384 4.795287 5.765604 25 C 10.395457 9.033563 7.003006 6.163802 7.039591 26 C 11.501876 9.999965 8.121920 7.299669 8.250573 27 C 12.768032 11.322885 9.357369 8.558943 9.445791 28 C 13.035736 11.765452 9.617708 8.842169 9.597277 29 C 12.076957 10.963014 8.699200 7.936632 8.584320 30 C 10.733993 9.593233 7.358480 6.563258 7.254019 31 C 14.409160 13.173201 10.989901 10.236571 10.950802 32 H 1.081662 3.132520 4.454498 5.288965 4.951193 33 H 3.148755 1.080261 2.851372 3.381480 4.183787 34 H 4.495539 3.750953 3.826650 2.794635 2.179423 35 H 6.070048 6.719727 6.202507 5.456457 3.889313 36 H 5.966224 5.261961 2.903385 2.194330 2.670983 37 H 9.653214 7.895741 6.547699 5.682474 6.812163 38 H 11.472841 9.833339 8.165062 7.347386 8.390804 39 H 13.634101 12.106135 10.237498 9.447051 10.378448 40 H 12.468889 11.504816 9.151861 8.429703 8.954592 41 H 10.031595 9.052946 6.724270 5.950674 6.516518 42 H 3.743191 3.334149 1.087995 2.176597 2.831179 43 H 4.104631 2.768885 1.092930 2.152747 3.496361 16 17 18 19 20 16 C 0.000000 17 C 1.387625 0.000000 18 C 2.433546 1.397706 0.000000 19 C 2.781916 2.382444 1.379424 0.000000 20 C 2.399083 2.735342 2.385260 1.366844 0.000000 21 C 3.548616 4.683805 4.985480 4.265285 2.995685 22 C 4.494199 5.664595 6.085048 5.477541 4.290444 23 C 6.438230 7.627544 8.225705 7.781525 6.662788 24 C 6.545473 7.628221 7.995063 7.385103 6.304503 25 C 7.849946 8.842975 9.088895 8.419662 7.416347 26 C 8.972058 10.000542 10.339819 9.739730 8.728911 27 C 10.197098 11.162413 11.410209 10.767240 9.812462 28 C 10.434995 11.299407 11.376219 10.641055 9.766471 29 C 9.494086 10.295083 10.257365 9.451698 8.617812 30 C 8.168746 9.027526 9.058590 8.270204 7.368008 31 C 11.794471 12.610686 12.625834 11.871957 11.049507 32 H 5.015812 5.263315 5.522355 5.419058 5.114829 33 H 4.315122 5.463079 6.371374 6.249215 5.255894 34 H 1.083455 2.129217 3.399102 3.863833 3.399712 35 H 3.400005 2.144701 1.089376 2.175051 3.388291 36 H 3.947444 4.863623 4.854314 3.899635 2.687713 37 H 7.294975 8.489245 9.166258 8.793333 7.690980 38 H 9.016875 10.113464 10.591164 10.078546 9.026028 39 H 11.078731 12.067819 12.376073 11.775417 10.810035 40 H 9.909672 10.613244 10.434872 9.566232 8.822329 41 H 7.502980 8.294217 8.211665 7.350232 6.485713 42 H 4.062439 5.021582 5.109818 4.182254 2.926739 43 H 4.460128 5.698395 6.168071 5.493029 4.181491 21 22 23 24 25 21 C 0.000000 22 C 1.384049 0.000000 23 C 3.798056 2.429456 0.000000 24 C 3.533203 2.226457 1.401135 0.000000 25 C 4.809946 3.607087 2.553373 1.471687 0.000000 26 C 6.029845 4.734287 3.021495 2.509334 1.401771 27 C 7.227400 5.991110 4.406483 3.778731 2.422400 28 C 7.420662 6.334918 5.219899 4.268026 2.796562 29 C 6.474008 5.549416 4.970881 3.758564 2.422668 30 C 5.107972 4.164744 3.794786 2.479463 1.402336 31 C 8.800320 7.748980 6.624667 5.698007 4.226564 32 H 6.612181 7.822705 9.868420 10.026683 11.370397 33 H 4.659937 5.286392 6.627934 7.229707 8.674687 34 H 3.876748 4.599206 6.247283 6.584571 7.953957 35 H 6.015879 7.072170 9.158875 8.894525 9.925259 36 H 1.085042 2.090109 4.464286 3.872879 4.928419 37 H 4.844359 3.492217 1.081491 2.236801 2.942425 38 H 6.214783 4.851178 2.716692 2.747934 2.167247 39 H 8.163511 6.880975 5.061178 4.655233 3.406113 40 H 6.953640 6.190207 5.916237 4.626638 3.406796 41 H 4.475364 3.773418 4.067887 2.668585 2.149013 42 H 2.700436 3.899404 6.110560 5.917967 7.111092 43 H 2.771055 3.490836 5.224065 5.394426 6.707711 26 27 28 29 30 26 C 0.000000 27 C 1.386035 0.000000 28 C 2.411211 1.401712 0.000000 29 C 2.791680 2.428892 1.402197 0.000000 30 C 2.417447 2.791108 2.410772 1.385363 0.000000 31 C 3.717766 2.451242 1.430003 2.453288 3.718383 32 H 12.508351 13.758185 13.977451 12.975030 11.646311 33 H 9.527423 10.878613 11.437284 10.744973 9.375947 34 H 8.961285 10.242069 10.620737 9.793174 8.447617 35 H 11.171765 12.195114 12.107089 10.971915 9.829118 36 H 6.257237 7.328075 7.315548 6.221073 4.922441 37 H 2.889525 4.223399 5.272109 5.308797 4.318533 38 H 1.084686 2.129673 3.386516 3.876240 3.408356 39 H 2.148121 1.084455 2.158262 3.410871 3.875549 40 H 3.876273 3.410808 2.158622 1.084606 2.148084 41 H 3.396355 3.875196 3.397210 2.146668 1.084153 42 H 8.315442 9.464816 9.574246 8.553659 7.267455 43 H 7.718048 8.967656 9.325595 8.514259 7.189535 31 32 33 34 35 31 C 0.000000 32 H 15.336961 0.000000 33 H 12.855779 4.164478 0.000000 34 H 12.007331 5.225033 3.854657 0.000000 35 H 13.312416 6.176589 7.358269 4.266659 0.000000 36 H 8.632398 6.801169 5.440469 4.512471 5.830858 37 H 6.604311 10.707691 7.238114 6.994959 10.083595 38 H 4.579017 12.509100 9.257166 8.876435 11.452479 39 H 2.672812 14.643388 11.596048 11.055543 13.162103 40 H 2.675669 13.316815 11.373841 10.309437 11.090699 41 H 4.597017 10.898270 8.947345 7.896048 8.969135 42 H 10.896845 4.585168 3.833820 4.529171 6.147908 43 H 10.699692 5.131884 2.765090 4.511866 7.251407 36 37 38 39 40 36 H 0.000000 37 H 5.542715 0.000000 38 H 6.614433 2.218322 0.000000 39 H 8.330013 4.666293 2.452140 0.000000 40 H 6.542922 6.333892 4.960796 4.305510 0.000000 41 H 4.111098 4.801415 4.302194 4.959648 2.479742 42 H 2.680094 7.085557 8.488762 10.398078 8.890186 43 H 3.317317 6.054683 7.680497 9.790011 9.045070 41 42 43 41 H 0.000000 42 H 6.527263 0.000000 43 H 6.676249 1.782348 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): 0.3150512 0.0583377 0.0552083 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 2801.3843742110 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-83015.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= 37192323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 562. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 945 574. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 562. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 2174 1842. Error on total polarization charges = 0.00821 SCF Done: E(RAPF) = -1753.54017657 A.U. after 6 cycles NFock= 6 Conv=0.92D-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 0.000000447 0.000000028 0.000000053 2 9 -0.000001116 -0.000000447 0.000000523 3 9 -0.000000747 0.000000054 -0.000000219 4 8 -0.000000181 0.000000027 -0.000000076 5 1 -0.000000174 -0.000000099 0.000000127 6 7 -0.000000909 0.000000250 -0.000000598 7 7 -0.000000976 0.000000230 -0.000000581 8 7 -0.000000670 0.000000235 -0.000000533 9 7 0.000000372 0.000000016 0.000000039 10 7 0.000001686 -0.000000057 0.000000435 11 6 -0.000001120 0.000000236 -0.000000623 12 6 -0.000000635 0.000000246 -0.000000527 13 6 -0.000000437 0.000000225 -0.000000462 14 6 -0.000000332 0.000000060 -0.000000143 15 6 -0.000000644 -0.000000101 0.000000020 16 6 -0.000000737 -0.000000203 0.000000211 17 6 -0.000001021 -0.000000325 0.000000352 18 6 -0.000001200 -0.000000339 0.000000315 19 6 -0.000001108 -0.000000191 0.000000120 20 6 -0.000000845 -0.000000105 -0.000000026 21 6 -0.000000123 0.000000032 -0.000000095 22 6 0.000000200 0.000000025 0.000000005 23 6 0.000000770 -0.000000001 0.000000126 24 6 0.000000681 0.000000001 0.000000133 25 6 0.000000899 -0.000000004 0.000000196 26 6 0.000001231 -0.000000009 0.000000273 27 6 0.000001431 0.000000026 0.000000326 28 6 0.000001304 -0.000000032 0.000000334 29 6 0.000000968 -0.000000062 0.000000291 30 6 0.000000771 -0.000000012 0.000000201 31 6 0.000001534 -0.000000070 0.000000319 32 1 -0.000001375 0.000000240 -0.000000675 33 1 -0.000000400 0.000000243 -0.000000487 34 1 -0.000000620 -0.000000213 0.000000235 35 1 -0.000001395 -0.000000437 0.000000457 36 1 -0.000000229 0.000000040 -0.000000117 37 1 0.000001002 0.000000001 0.000000195 38 1 0.000001340 0.000000002 0.000000250 39 1 0.000001697 -0.000000015 0.000000354 40 1 0.000000878 -0.000000056 0.000000251 41 1 0.000000518 -0.000000027 0.000000143 42 1 -0.000000532 0.000000263 -0.000000550 43 1 -0.000000204 0.000000321 -0.000000573 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001697 RMS 0.000000583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000064 RMS 0.000000007 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 36 DE= -5.28D-11 DEPred=-1.25D-11 R= 4.24D+00 Trust test= 4.24D+00 RLast= 9.04D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 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 --- 0.00065 0.00327 0.00463 0.00573 0.00915 Eigenvalues --- 0.01191 0.01483 0.01530 0.01713 0.01786 Eigenvalues --- 0.01811 0.01856 0.01927 0.02019 0.02062 Eigenvalues --- 0.02064 0.02127 0.02132 0.02138 0.02169 Eigenvalues --- 0.02171 0.02177 0.02200 0.02207 0.02240 Eigenvalues --- 0.02289 0.02329 0.02427 0.02475 0.02493 Eigenvalues --- 0.02512 0.03715 0.04511 0.04901 0.05510 Eigenvalues --- 0.05755 0.06214 0.06514 0.07213 0.07349 Eigenvalues --- 0.07792 0.08345 0.09452 0.11919 0.12780 Eigenvalues --- 0.15344 0.15662 0.15847 0.15950 0.15962 Eigenvalues --- 0.15992 0.16002 0.16005 0.16018 0.16096 Eigenvalues --- 0.16179 0.16573 0.18790 0.20731 0.22040 Eigenvalues --- 0.22690 0.22966 0.23296 0.23450 0.23700 Eigenvalues --- 0.23913 0.24100 0.24259 0.24754 0.24959 Eigenvalues --- 0.25105 0.25116 0.25434 0.25823 0.25950 Eigenvalues --- 0.27277 0.28045 0.31720 0.32953 0.34284 Eigenvalues --- 0.34476 0.34626 0.34963 0.35197 0.35316 Eigenvalues --- 0.35356 0.35375 0.35447 0.35528 0.35688 Eigenvalues --- 0.35817 0.35901 0.36295 0.36818 0.39628 Eigenvalues --- 0.40275 0.40822 0.41202 0.41740 0.42364 Eigenvalues --- 0.43150 0.43811 0.44615 0.45473 0.45583 Eigenvalues --- 0.46372 0.46532 0.46706 0.47015 0.48565 Eigenvalues --- 0.49377 0.50741 0.51531 0.51934 0.52175 Eigenvalues --- 0.53574 0.54244 0.54457 0.55396 0.56723 Eigenvalues --- 0.59871 0.65954 1.26282 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-2.96156181D-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= 6.47762942D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000599 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35230 -0.00000 0.00000 0.00000 0.00000 3.35230 R2 3.19339 -0.00000 0.00000 -0.00000 -0.00000 3.19339 R3 2.54304 0.00000 0.00000 0.00000 0.00000 2.54304 R4 2.58660 0.00000 0.00000 0.00000 0.00000 2.58660 R5 1.82708 0.00000 0.00000 0.00000 0.00000 1.82708 R6 2.66304 -0.00000 0.00000 0.00000 0.00000 2.66304 R7 2.56909 -0.00000 0.00000 -0.00000 -0.00000 2.56909 R8 2.49445 0.00000 0.00000 0.00000 0.00000 2.49445 R9 2.55544 -0.00000 0.00000 -0.00000 -0.00000 2.55544 R10 2.49580 0.00000 0.00000 -0.00000 -0.00000 2.49580 R11 2.54688 -0.00000 0.00000 0.00000 0.00000 2.54688 R12 2.72366 0.00000 0.00000 -0.00000 -0.00000 2.72366 R13 2.53348 -0.00000 0.00000 0.00000 0.00000 2.53348 R14 2.53435 0.00000 0.00000 -0.00000 -0.00000 2.53435 R15 2.19709 0.00000 0.00000 0.00000 0.00000 2.19709 R16 2.04404 0.00000 0.00000 -0.00000 -0.00000 2.04404 R17 2.04140 0.00000 0.00000 0.00000 0.00000 2.04140 R18 2.92738 -0.00000 0.00000 0.00000 0.00000 2.92738 R19 2.05601 -0.00000 0.00000 -0.00000 -0.00000 2.05601 R20 2.06534 0.00000 0.00000 -0.00000 -0.00000 2.06534 R21 2.96235 -0.00000 0.00000 -0.00000 -0.00000 2.96235 R22 2.79145 -0.00000 0.00000 -0.00000 -0.00000 2.79145 R23 2.64309 -0.00000 0.00000 -0.00000 -0.00000 2.64309 R24 2.63805 -0.00000 0.00000 -0.00000 -0.00000 2.63805 R25 2.62223 -0.00000 0.00000 0.00000 0.00000 2.62223 R26 2.04743 -0.00000 0.00000 -0.00000 -0.00000 2.04743 R27 2.64128 -0.00000 0.00000 -0.00000 -0.00000 2.64128 R28 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R29 2.05862 -0.00000 0.00000 -0.00000 -0.00000 2.05862 R30 2.58296 0.00000 0.00000 0.00000 0.00000 2.58296 R31 2.61547 -0.00000 0.00000 -0.00000 -0.00000 2.61547 R32 2.05043 -0.00000 0.00000 -0.00000 -0.00000 2.05043 R33 2.64776 0.00000 0.00000 0.00000 0.00000 2.64776 R34 2.04372 0.00000 0.00000 0.00000 0.00000 2.04372 R35 2.78109 0.00000 0.00000 -0.00000 -0.00000 2.78109 R36 2.64896 0.00000 0.00000 0.00000 0.00000 2.64896 R37 2.65003 0.00000 0.00000 -0.00000 -0.00000 2.65003 R38 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R39 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R40 2.64885 -0.00000 0.00000 -0.00000 -0.00000 2.64885 R41 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 R42 2.64977 -0.00000 0.00000 -0.00000 -0.00000 2.64977 R43 2.70231 -0.00000 0.00000 -0.00000 -0.00000 2.70231 R44 2.61796 -0.00000 0.00000 -0.00000 -0.00000 2.61796 R45 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R46 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 A1 1.55406 0.00000 0.00000 -0.00000 -0.00000 1.55406 A2 1.90318 0.00000 0.00000 0.00000 0.00000 1.90318 A3 1.78730 -0.00000 0.00000 -0.00000 -0.00000 1.78730 A4 1.78511 0.00000 0.00000 0.00000 0.00000 1.78511 A5 1.91530 -0.00000 0.00000 -0.00000 -0.00000 1.91530 A6 2.11135 -0.00000 0.00000 -0.00000 -0.00000 2.11135 A7 2.25599 0.00000 0.00000 0.00000 0.00000 2.25599 A8 1.95899 0.00000 0.00000 -0.00000 -0.00000 1.95899 A9 2.01127 -0.00000 0.00000 -0.00000 -0.00000 2.01127 A10 2.15100 -0.00000 0.00000 0.00000 0.00000 2.15100 A11 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 A12 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92579 A13 2.21563 0.00000 0.00000 0.00000 0.00000 2.21563 A14 2.14177 0.00000 0.00000 -0.00000 -0.00000 2.14177 A15 1.96121 0.00000 0.00000 0.00000 0.00000 1.96121 A16 1.87759 -0.00000 0.00000 -0.00000 -0.00000 1.87759 A17 1.90844 0.00000 0.00000 0.00000 0.00000 1.90844 A18 1.92025 0.00000 0.00000 -0.00000 -0.00000 1.92025 A19 1.88301 0.00000 0.00000 0.00000 0.00000 1.88301 A20 1.91322 -0.00000 0.00000 -0.00000 -0.00000 1.91322 A21 1.83668 -0.00000 0.00000 -0.00000 -0.00000 1.83668 A22 1.95111 0.00000 0.00000 -0.00000 -0.00000 1.95111 A23 1.95709 0.00000 0.00000 -0.00000 -0.00000 1.95709 A24 1.93205 -0.00000 0.00000 -0.00000 -0.00000 1.93205 A25 1.94124 0.00000 0.00000 -0.00000 -0.00000 1.94124 A26 1.84783 -0.00000 0.00000 0.00000 0.00000 1.84783 A27 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A28 2.12471 -0.00000 0.00000 0.00000 0.00000 2.12471 A29 2.06449 -0.00000 0.00000 -0.00000 -0.00000 2.06449 A30 2.07877 0.00000 0.00000 0.00000 0.00000 2.07877 A31 2.13463 0.00000 0.00000 -0.00000 -0.00000 2.13463 A32 2.06800 -0.00000 0.00000 0.00000 0.00000 2.06800 A33 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 A34 2.09014 -0.00000 0.00000 -0.00000 -0.00000 2.09014 A35 2.12551 0.00000 0.00000 0.00000 0.00000 2.12551 A36 2.06223 -0.00000 0.00000 0.00000 0.00000 2.06223 A37 2.07059 0.00000 0.00000 -0.00000 -0.00000 2.07059 A38 2.14851 -0.00000 0.00000 -0.00000 -0.00000 2.14851 A39 2.10451 -0.00000 0.00000 -0.00000 -0.00000 2.10451 A40 2.05822 -0.00000 0.00000 -0.00000 -0.00000 2.05822 A41 2.09790 -0.00000 0.00000 -0.00000 -0.00000 2.09790 A42 2.12628 0.00000 0.00000 0.00000 0.00000 2.12628 A43 2.23152 0.00000 0.00000 -0.00000 -0.00000 2.23152 A44 2.04219 -0.00000 0.00000 0.00000 0.00000 2.04219 A45 2.00945 -0.00000 0.00000 0.00000 0.00000 2.00945 A46 1.96576 0.00000 0.00000 0.00000 0.00000 1.96576 A47 2.19048 0.00000 0.00000 -0.00000 -0.00000 2.19048 A48 2.12573 -0.00000 0.00000 -0.00000 -0.00000 2.12573 A49 1.94786 -0.00000 0.00000 -0.00000 -0.00000 1.94786 A50 2.09933 0.00000 0.00000 0.00000 0.00000 2.09933 A51 2.23596 0.00000 0.00000 -0.00000 -0.00000 2.23596 A52 1.99805 -0.00000 0.00000 0.00000 0.00000 1.99805 A53 2.09594 -0.00000 0.00000 0.00000 0.00000 2.09594 A54 2.18914 0.00000 0.00000 -0.00000 -0.00000 2.18914 A55 2.12346 0.00000 0.00000 -0.00000 -0.00000 2.12346 A56 2.08089 0.00000 0.00000 0.00000 0.00000 2.08089 A57 2.07884 -0.00000 0.00000 0.00000 0.00000 2.07884 A58 2.10604 -0.00000 0.00000 -0.00000 -0.00000 2.10604 A59 2.10773 -0.00000 0.00000 -0.00000 -0.00000 2.10773 A60 2.06940 0.00000 0.00000 0.00000 0.00000 2.06940 A61 2.09001 0.00000 0.00000 -0.00000 -0.00000 2.09001 A62 2.09986 -0.00000 0.00000 -0.00000 -0.00000 2.09986 A63 2.09332 0.00000 0.00000 0.00000 0.00000 2.09332 A64 2.09530 0.00000 0.00000 0.00000 0.00000 2.09530 A65 2.09279 -0.00000 0.00000 -0.00000 -0.00000 2.09279 A66 2.09509 -0.00000 0.00000 -0.00000 -0.00000 2.09509 A67 2.08961 0.00000 0.00000 0.00000 0.00000 2.08961 A68 2.09299 0.00000 0.00000 0.00000 0.00000 2.09299 A69 2.10059 -0.00000 0.00000 -0.00000 -0.00000 2.10059 A70 2.10656 -0.00000 0.00000 -0.00000 -0.00000 2.10656 A71 2.07776 0.00000 0.00000 -0.00000 -0.00000 2.07776 A72 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A73 3.14103 -0.00000 0.00000 -0.00000 -0.00000 3.14103 A74 3.14140 0.00000 0.00000 -0.00000 -0.00000 3.14140 D1 -0.00587 -0.00000 0.00000 -0.00000 -0.00000 -0.00587 D2 3.08322 -0.00000 0.00000 -0.00000 -0.00000 3.08322 D3 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00002 D4 3.13368 0.00000 0.00000 -0.00000 -0.00000 3.13368 D5 -2.88767 0.00000 0.00000 -0.00000 -0.00000 -2.88767 D6 -0.78937 -0.00000 0.00000 -0.00000 -0.00000 -0.78937 D7 1.28275 -0.00000 0.00000 -0.00000 -0.00000 1.28275 D8 0.00254 0.00000 0.00000 -0.00000 -0.00000 0.00254 D9 3.13691 -0.00000 0.00000 -0.00000 -0.00000 3.13691 D10 -0.00479 -0.00000 0.00000 0.00000 0.00000 -0.00479 D11 3.13760 -0.00000 0.00000 -0.00000 -0.00000 3.13760 D12 -0.00371 0.00000 0.00000 0.00000 0.00000 -0.00371 D13 -3.11301 -0.00000 0.00000 -0.00000 -0.00000 -3.11301 D14 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D15 -3.13381 0.00000 0.00000 -0.00000 -0.00000 -3.13381 D16 0.00565 -0.00000 0.00000 -0.00000 -0.00000 0.00565 D17 -3.13670 0.00000 0.00000 0.00000 0.00000 -3.13670 D18 3.11148 0.00000 0.00000 0.00000 0.00000 3.11148 D19 -0.03087 0.00000 0.00000 0.00000 0.00000 -0.03087 D20 1.78450 0.00000 0.00000 0.00000 0.00000 1.78450 D21 -0.33169 0.00000 0.00000 0.00000 0.00000 -0.33169 D22 -2.40830 0.00000 0.00000 0.00000 0.00000 -2.40830 D23 -1.31783 0.00000 0.00000 0.00000 0.00000 -1.31783 D24 2.84917 0.00000 0.00000 0.00000 0.00000 2.84917 D25 0.77256 0.00000 0.00000 0.00000 0.00000 0.77256 D26 0.01030 0.00000 0.00000 0.00000 0.00000 0.01030 D27 -3.08101 0.00000 0.00000 0.00000 0.00000 -3.08101 D28 -0.01048 -0.00000 0.00000 -0.00000 -0.00000 -0.01049 D29 3.14124 -0.00000 0.00000 0.00000 0.00000 3.14124 D30 1.13830 0.00000 0.00000 -0.00000 -0.00000 1.13830 D31 -0.97254 0.00000 0.00000 0.00000 0.00000 -0.97254 D32 -3.02178 0.00000 0.00000 -0.00000 -0.00000 -3.02178 D33 -3.05331 -0.00000 0.00000 -0.00000 -0.00000 -3.05331 D34 1.11904 -0.00000 0.00000 -0.00000 -0.00000 1.11904 D35 -0.93020 -0.00000 0.00000 -0.00000 -0.00000 -0.93020 D36 -0.96681 -0.00000 0.00000 -0.00000 -0.00000 -0.96681 D37 -3.07764 0.00000 0.00000 -0.00000 -0.00000 -3.07764 D38 1.15630 0.00000 0.00000 -0.00000 -0.00000 1.15630 D39 -0.04753 -0.00000 0.00000 -0.00000 -0.00000 -0.04753 D40 -3.13099 0.00000 0.00000 -0.00000 -0.00000 -3.13099 D41 1.99401 -0.00000 0.00000 -0.00000 -0.00000 1.99401 D42 -1.08944 -0.00000 0.00000 -0.00000 -0.00000 -1.08944 D43 -2.18343 0.00000 0.00000 -0.00000 -0.00000 -2.18343 D44 1.01629 0.00000 0.00000 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D63 -3.11027 0.00000 0.00000 -0.00000 -0.00000 -3.11027 D64 0.09459 0.00000 0.00000 -0.00000 -0.00000 0.09459 D65 0.09164 -0.00000 0.00000 -0.00000 -0.00000 0.09164 D66 -2.98669 0.00000 0.00000 -0.00000 -0.00000 -2.98669 D67 -0.04002 0.00000 0.00000 0.00000 0.00000 -0.04002 D68 3.03529 -0.00000 0.00000 0.00000 0.00000 3.03529 D69 3.05567 -0.00000 0.00000 0.00000 0.00000 3.05567 D70 -0.04259 0.00000 0.00000 0.00000 0.00000 -0.04259 D71 0.07943 0.00000 0.00000 -0.00000 -0.00000 0.07943 D72 -3.11919 0.00000 0.00000 -0.00000 -0.00000 -3.11919 D73 -3.07156 0.00000 0.00000 -0.00000 -0.00000 -3.07156 D74 0.01300 0.00000 0.00000 -0.00000 -0.00000 0.01300 D75 0.00590 -0.00000 0.00000 0.00000 0.00000 0.00590 D76 3.13674 -0.00000 0.00000 -0.00000 -0.00000 3.13674 D77 -3.12697 0.00000 0.00000 0.00000 0.00000 -3.12697 D78 0.00386 0.00000 0.00000 0.00000 0.00000 0.00386 D79 -3.07754 0.00000 0.00000 0.00001 0.00001 -3.07753 D80 0.06395 0.00000 0.00000 0.00001 0.00001 0.06396 D81 0.07537 0.00000 0.00000 0.00001 0.00001 0.07538 D82 -3.06632 0.00000 0.00000 0.00001 0.00001 -3.06631 D83 -3.13895 -0.00000 0.00000 0.00000 0.00000 -3.13895 D84 0.00829 0.00000 0.00000 0.00000 0.00000 0.00829 D85 0.00274 -0.00000 0.00000 0.00000 0.00000 0.00274 D86 -3.13320 0.00000 0.00000 0.00000 0.00000 -3.13320 D87 3.13923 -0.00000 0.00000 -0.00000 -0.00000 3.13923 D88 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00124 D89 -0.00245 -0.00000 0.00000 -0.00000 -0.00000 -0.00245 D90 3.14026 0.00000 0.00000 -0.00000 -0.00000 3.14026 D91 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00102 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13505 -0.00000 0.00000 -0.00000 -0.00000 3.13505 D94 -0.00463 -0.00000 0.00000 -0.00000 -0.00000 -0.00463 D95 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D96 3.14135 -0.00000 0.00000 0.00000 0.00000 3.14135 D97 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D98 -0.00215 -0.00000 0.00000 -0.00000 -0.00000 -0.00215 D99 0.00130 -0.00000 0.00000 0.00000 0.00000 0.00130 D100 -3.14099 -0.00000 0.00000 0.00000 0.00000 -3.14099 D101 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D102 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D103 0.00045 0.00000 0.00000 0.00000 0.00000 0.00045 D104 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 D105 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D106 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000037 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.430535D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188306 5.347829 7.722856 2 9 0 -0.344094 7.422911 1.453281 3 9 0 2.950014 10.166725 4.809992 4 8 0 2.719522 5.927454 5.037973 5 1 0 1.771461 5.742808 4.994542 6 7 0 5.179231 6.080574 1.628700 7 7 0 4.919258 8.144663 2.520672 8 7 0 4.750543 7.192480 3.465950 9 7 0 1.879733 7.719599 8.749509 10 7 0 -0.096606 9.160461 15.950381 11 6 0 5.173795 7.427113 1.441488 12 6 0 4.904918 5.972063 2.915323 13 6 0 4.413374 7.545205 4.822136 14 6 0 2.912827 7.320034 5.134174 15 6 0 2.012012 8.104090 4.118703 16 6 0 1.196085 7.402884 3.224927 17 6 0 0.435484 8.112366 2.306437 18 6 0 0.408444 9.509772 2.296062 19 6 0 1.248411 10.183508 3.158237 20 6 0 2.047291 9.496761 4.029116 21 6 0 2.560826 7.839703 6.471362 22 6 0 2.201594 7.117191 7.595872 23 6 0 1.753337 5.496161 9.349035 24 6 0 1.635890 6.839037 9.731222 25 6 0 1.266571 7.314691 11.074062 26 6 0 1.078598 6.427625 12.143052 27 6 0 0.727847 6.898031 13.398754 28 6 0 0.560139 8.274455 13.603996 29 6 0 0.748092 9.170786 12.542195 30 6 0 1.098252 8.689874 11.291058 31 6 0 0.198002 8.763484 14.898066 32 1 0 5.368846 7.893624 0.485290 33 1 0 4.809614 5.058635 3.484120 34 1 0 1.179775 6.320364 3.182976 35 1 0 -0.313664 10.013224 1.654317 36 1 0 2.573269 8.916985 6.600304 37 1 0 1.594797 4.613722 9.953840 38 1 0 1.209395 5.359458 12.007203 39 1 0 0.584684 6.206685 14.221912 40 1 0 0.618307 10.235441 12.703552 41 1 0 1.245106 9.375146 10.463879 42 1 0 4.669888 8.593163 4.962551 43 1 0 4.995827 6.929216 5.511920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072948 0.000000 3 F 5.682142 5.444922 0.000000 4 O 2.797633 4.946934 4.251649 0.000000 5 H 2.788094 4.454082 4.581930 0.966850 0.000000 6 N 6.827978 5.686806 5.637965 4.206751 4.801653 7 N 6.507158 5.418776 3.634232 4.011442 4.668787 8 N 5.299910 5.482634 3.727531 2.862970 3.648709 9 N 2.602791 7.633372 4.759592 4.206248 4.244903 10 N 9.351424 14.602953 11.593219 11.724485 11.627572 11 C 7.258936 5.517904 4.878267 4.605121 5.199707 12 C 5.557160 5.638675 5.000660 3.046899 3.767528 13 C 4.265392 5.830751 3.002322 2.352199 3.202821 14 C 3.334036 4.916004 2.865331 1.409220 1.951885 15 C 4.540702 3.622115 2.369006 2.466450 2.529943 16 C 5.043721 2.347612 3.636965 2.790142 2.493682 17 C 6.328716 1.345721 4.100126 4.177554 3.824337 18 C 7.066808 2.373096 3.634695 5.068744 4.830076 19 C 6.715873 3.614394 2.371503 4.879710 4.833779 20 C 5.556729 4.080994 1.368768 3.769568 3.885910 21 C 2.813262 5.813211 2.885593 2.395096 2.683480 22 C 1.773963 6.656232 4.197727 2.868200 2.973359 23 C 1.689869 8.393719 6.621866 4.439006 4.361510 24 C 2.561718 8.531445 6.084319 4.902227 4.863768 25 C 3.993585 9.755275 7.085665 6.361593 6.299706 26 C 4.683539 10.829860 8.441377 7.309237 7.214585 27 C 6.062332 12.004952 9.454587 8.649360 8.547189 28 C 6.767856 12.214035 9.307347 9.140465 9.055343 29 C 6.317851 11.278828 8.101069 8.409463 8.352567 30 C 5.008947 10.023344 6.900314 7.025706 6.984592 31 C 8.192169 13.522324 10.550445 10.565157 10.472824 32 H 8.305376 5.813455 5.451676 5.622425 6.156341 33 H 4.992172 6.022858 5.595411 2.745504 3.461191 34 H 4.751155 2.555315 4.536013 2.442583 1.991340 35 H 8.053132 2.598281 4.542404 6.110880 5.808726 36 H 3.761275 6.102058 2.215627 3.376323 3.646473 37 H 2.422490 9.160260 7.689709 5.211204 5.089272 38 H 4.394773 10.865378 8.828330 7.153549 7.045587 39 H 6.748849 12.860006 10.481457 9.432933 9.314933 40 H 7.152690 11.636372 8.231031 9.040738 8.996797 41 H 4.962067 9.355622 5.958167 6.595524 6.586697 42 H 4.930490 6.230930 2.336094 3.303880 4.065271 43 H 3.907838 6.725403 3.893523 2.531742 3.474447 6 7 8 9 10 6 N 0.000000 7 N 2.263551 0.000000 8 N 2.189885 1.352282 0.000000 9 N 8.017419 6.943904 6.036174 0.000000 10 N 15.570186 14.371772 13.536204 7.604903 0.000000 11 C 1.359502 1.320721 2.081500 8.021444 15.533499 12 C 1.320008 2.208199 1.347753 6.800246 14.321098 13 C 3.595791 2.431462 1.441298 4.676965 12.115560 14 C 4.354446 3.396495 2.485245 3.781214 11.376914 15 C 4.508437 3.317745 2.959168 4.648623 12.064443 16 C 4.490200 3.861118 3.568829 5.575724 12.911131 17 C 5.204867 4.489006 4.561842 6.614628 13.694481 18 C 5.913136 4.718201 5.058884 6.856850 13.668121 19 C 5.884292 4.247176 4.615828 6.142617 12.903280 20 C 5.219327 3.514509 3.596448 5.046631 12.117175 21 C 5.779443 4.611200 3.774422 2.380812 9.932680 22 C 6.748929 5.847996 4.853769 1.340659 8.902499 23 C 8.466514 7.978983 6.816996 2.306314 7.773490 24 C 8.875888 8.029770 7.005685 1.341122 6.860647 25 C 10.297904 9.337637 8.368773 2.437923 5.389211 26 C 11.291024 10.501862 9.453057 3.718488 4.831692 27 C 12.610203 11.724107 10.720512 4.859763 3.508435 28 C 13.021399 11.910451 11.023164 5.061150 2.592651 29 C 12.177387 10.903324 10.114916 4.215569 3.511317 30 C 10.808515 9.582120 8.764345 2.830481 4.833055 31 C 14.425211 13.261715 12.405118 6.459308 1.162649 32 H 2.151857 2.099506 3.123817 8.972263 16.451293 33 H 2.150246 3.234783 2.134740 6.587052 14.010840 34 H 4.297548 4.213128 3.686604 5.782222 13.141610 35 H 6.755611 5.623662 6.073286 7.772609 14.323119 36 H 6.289126 4.769019 4.187913 2.556131 9.726842 37 H 9.181927 8.875336 7.661687 3.343363 7.713117 38 H 11.135211 10.560053 9.426171 4.078258 5.630445 39 H 13.405773 12.627878 11.576566 5.823509 3.489492 40 H 12.677432 11.249915 10.567321 4.853361 3.494077 41 H 10.217237 8.837875 8.125462 2.466304 5.652254 42 H 4.205603 2.495218 2.051398 4.784258 11.990566 43 H 3.979099 3.229666 2.077370 4.562535 11.826782 11 12 13 14 15 11 C 0.000000 12 C 2.088457 0.000000 13 C 3.467127 2.520382 0.000000 14 C 4.331209 3.272423 1.549100 0.000000 15 C 4.197934 3.789798 2.563925 1.567608 0.000000 16 C 4.359291 3.987298 3.594758 2.568909 1.398665 17 C 4.865111 4.992743 4.740678 3.842020 2.402044 18 C 5.270326 5.754750 5.126407 4.372845 2.805244 19 C 5.094466 5.582591 4.443670 3.856694 2.414448 20 C 4.555688 4.672265 3.167934 2.590067 1.395995 21 C 5.683087 4.650620 2.497721 1.477170 2.430248 22 C 6.841526 5.525108 3.573343 2.570400 3.619478 23 C 8.829349 7.179944 5.636239 4.736664 5.850178 24 C 9.032292 7.608855 5.684383 4.795287 5.765605 25 C 10.395457 9.033562 7.003005 6.163802 7.039592 26 C 11.501873 9.999962 8.121916 7.299669 8.250575 27 C 12.768030 11.322882 9.357366 8.558943 9.445793 28 C 13.035736 11.765451 9.617707 8.842169 9.597278 29 C 12.076959 10.963015 8.699202 7.936632 8.584320 30 C 10.733995 9.593234 7.358482 6.563259 7.254019 31 C 14.409159 13.173200 10.989900 10.236571 10.950803 32 H 1.081662 3.132520 4.454498 5.288965 4.951193 33 H 3.148755 1.080261 2.851372 3.381480 4.183787 34 H 4.495539 3.750952 3.826650 2.794635 2.179423 35 H 6.070048 6.719726 6.202507 5.456457 3.889313 36 H 5.966224 5.261961 2.903385 2.194330 2.670983 37 H 9.653214 7.895741 6.547698 5.682474 6.812164 38 H 11.472837 9.833334 8.165057 7.347385 8.390807 39 H 13.634097 12.106131 10.237494 9.447051 10.378451 40 H 12.468892 11.504819 9.151864 8.429703 8.954592 41 H 10.031599 9.052949 6.724275 5.950675 6.516517 42 H 3.743191 3.334149 1.087995 2.176597 2.831179 43 H 4.104631 2.768885 1.092930 2.152747 3.496361 16 17 18 19 20 16 C 0.000000 17 C 1.387625 0.000000 18 C 2.433546 1.397706 0.000000 19 C 2.781916 2.382444 1.379424 0.000000 20 C 2.399083 2.735342 2.385260 1.366844 0.000000 21 C 3.548616 4.683805 4.985480 4.265285 2.995685 22 C 4.494200 5.664595 6.085049 5.477541 4.290444 23 C 6.438231 7.627546 8.225706 7.781526 6.662788 24 C 6.545474 7.628223 7.995065 7.385104 6.304503 25 C 7.849948 8.842977 9.088897 8.419663 7.416348 26 C 8.972062 10.000548 10.339824 9.739733 8.728913 27 C 10.197102 11.162418 11.410214 10.767244 9.812464 28 C 10.434996 11.299410 11.376221 10.641057 9.766472 29 C 9.494086 10.295082 10.257364 9.451698 8.617812 30 C 8.168745 9.027524 9.058589 8.270204 7.368008 31 C 11.794472 12.610689 12.625836 11.871959 11.049508 32 H 5.015812 5.263315 5.522356 5.419058 5.114829 33 H 4.315122 5.463078 6.371374 6.249215 5.255893 34 H 1.083455 2.129217 3.399102 3.863833 3.399712 35 H 3.400005 2.144701 1.089376 2.175051 3.388291 36 H 3.947444 4.863623 4.854314 3.899635 2.687713 37 H 7.294976 8.489246 9.166260 8.793334 7.690981 38 H 9.016881 10.113472 10.591171 10.078551 9.026030 39 H 11.078736 12.067826 12.376080 11.775422 10.810037 40 H 9.909670 10.613241 10.434869 9.566231 8.822329 41 H 7.502977 8.294213 8.211661 7.350229 6.485712 42 H 4.062439 5.021582 5.109818 4.182254 2.926739 43 H 4.460128 5.698394 6.168071 5.493029 4.181491 21 22 23 24 25 21 C 0.000000 22 C 1.384049 0.000000 23 C 3.798056 2.429456 0.000000 24 C 3.533203 2.226457 1.401135 0.000000 25 C 4.809946 3.607087 2.553373 1.471687 0.000000 26 C 6.029845 4.734287 3.021495 2.509334 1.401771 27 C 7.227400 5.991110 4.406483 3.778731 2.422400 28 C 7.420662 6.334918 5.219898 4.268026 2.796562 29 C 6.474009 5.549417 4.970881 3.758564 2.422668 30 C 5.107972 4.164744 3.794785 2.479463 1.402336 31 C 8.800320 7.748980 6.624666 5.698007 4.226564 32 H 6.612181 7.822704 9.868419 10.026683 11.370396 33 H 4.659936 5.286391 6.627933 7.229706 8.674686 34 H 3.876748 4.599206 6.247284 6.584572 7.953959 35 H 6.015880 7.072171 9.158877 8.894527 9.925261 36 H 1.085042 2.090109 4.464286 3.872879 4.928419 37 H 4.844359 3.492217 1.081491 2.236801 2.942425 38 H 6.214782 4.851178 2.716693 2.747934 2.167247 39 H 8.163510 6.880975 5.061178 4.655233 3.406113 40 H 6.953641 6.190208 5.916237 4.626638 3.406796 41 H 4.475365 3.773419 4.067887 2.668585 2.149013 42 H 2.700436 3.899404 6.110559 5.917966 7.111092 43 H 2.771055 3.490835 5.224063 5.394424 6.707709 26 27 28 29 30 26 C 0.000000 27 C 1.386035 0.000000 28 C 2.411211 1.401712 0.000000 29 C 2.791680 2.428892 1.402197 0.000000 30 C 2.417447 2.791108 2.410772 1.385363 0.000000 31 C 3.717766 2.451242 1.430003 2.453288 3.718383 32 H 12.508349 13.758183 13.977451 12.975032 11.646313 33 H 9.527420 10.878610 11.437283 10.744974 9.375948 34 H 8.961289 10.242072 10.620738 9.793173 8.447616 35 H 11.171771 12.195120 12.107092 10.971915 9.829117 36 H 6.257237 7.328075 7.315548 6.221074 4.922442 37 H 2.889525 4.223399 5.272108 5.308796 4.318533 38 H 1.084686 2.129673 3.386516 3.876240 3.408356 39 H 2.148121 1.084455 2.158262 3.410871 3.875549 40 H 3.876273 3.410808 2.158622 1.084606 2.148084 41 H 3.396355 3.875196 3.397210 2.146668 1.084153 42 H 8.315438 9.464812 9.574246 8.553662 7.267457 43 H 7.718043 8.967651 9.325593 8.514261 7.189537 31 32 33 34 35 31 C 0.000000 32 H 15.336961 0.000000 33 H 12.855778 4.164478 0.000000 34 H 12.007332 5.225033 3.854656 0.000000 35 H 13.312420 6.176589 7.358268 4.266659 0.000000 36 H 8.632399 6.801169 5.440469 4.512471 5.830858 37 H 6.604311 10.707691 7.238113 6.994960 10.083597 38 H 4.579016 12.509097 9.257160 8.876441 11.452488 39 H 2.672812 14.643385 11.596044 11.055548 13.162112 40 H 2.675669 13.316818 11.373843 10.309435 11.090696 41 H 4.597017 10.898274 8.947347 7.896044 8.969130 42 H 10.896844 4.585168 3.833820 4.529171 6.147908 43 H 10.699691 5.131884 2.765090 4.511866 7.251407 36 37 38 39 40 36 H 0.000000 37 H 5.542715 0.000000 38 H 6.614432 2.218323 0.000000 39 H 8.330012 4.666293 2.452140 0.000000 40 H 6.542923 6.333891 4.960796 4.305510 0.000000 41 H 4.111100 4.801414 4.302194 4.959648 2.479742 42 H 2.680094 7.085556 8.488756 10.398073 8.890190 43 H 3.317317 6.054682 7.680488 9.790004 9.045075 41 42 43 41 H 0.000000 42 H 6.527269 0.000000 43 H 6.676255 1.782348 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): 0.3150512 0.0583377 0.0552083 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 2801.3843569230 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-83015.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= 37192323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 35. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3144 495. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 35. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2828 1254. Error on total polarization charges = 0.00821 SCF Done: E(RAPF) = -1753.54017657 A.U. after 2 cycles NFock= 2 Conv=0.64D-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 0.000000480 0.000000011 -0.000000047 2 9 -0.000001096 -0.000000416 0.000000558 3 9 -0.000000769 0.000000020 -0.000000253 4 8 -0.000000149 0.000000035 -0.000000079 5 1 -0.000000201 -0.000000100 0.000000136 6 7 -0.000000906 0.000000248 -0.000000614 7 7 -0.000000986 0.000000216 -0.000000571 8 7 -0.000000663 0.000000250 -0.000000546 9 7 0.000000363 0.000000152 0.000000041 10 7 0.000001683 -0.000000054 0.000000443 11 6 -0.000001120 0.000000244 -0.000000623 12 6 -0.000000636 0.000000258 -0.000000508 13 6 -0.000000443 0.000000211 -0.000000489 14 6 -0.000000283 0.000000037 -0.000000237 15 6 -0.000000712 0.000000002 -0.000000040 16 6 -0.000000763 -0.000000209 0.000000195 17 6 -0.000000977 -0.000000243 0.000000363 18 6 -0.000001076 -0.000000105 0.000000447 19 6 -0.000001142 -0.000000805 0.000000092 20 6 -0.000000931 0.000000151 -0.000000102 21 6 -0.000000086 0.000000078 -0.000000190 22 6 0.000000177 -0.000000058 0.000000043 23 6 0.000000747 -0.000000019 0.000000211 24 6 0.000000669 -0.000000084 0.000000209 25 6 0.000000898 0.000000012 0.000000190 26 6 0.000001219 -0.000000027 0.000000312 27 6 0.000001421 0.000000044 0.000000329 28 6 0.000001303 -0.000000026 0.000000338 29 6 0.000000971 -0.000000072 0.000000314 30 6 0.000000772 0.000000019 0.000000207 31 6 0.000001537 -0.000000074 0.000000310 32 1 -0.000001376 0.000000237 -0.000000674 33 1 -0.000000399 0.000000235 -0.000000485 34 1 -0.000000617 -0.000000216 0.000000237 35 1 -0.000001375 -0.000000477 0.000000488 36 1 -0.000000233 0.000000097 -0.000000101 37 1 0.000000992 -0.000000044 0.000000226 38 1 0.000001333 -0.000000021 0.000000237 39 1 0.000001686 -0.000000023 0.000000351 40 1 0.000000891 -0.000000050 0.000000249 41 1 0.000000534 -0.000000018 0.000000128 42 1 -0.000000535 0.000000274 -0.000000540 43 1 -0.000000201 0.000000311 -0.000000553 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001686 RMS 0.000000587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000362 RMS 0.000000048 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 37 Trust test= 0.00D+00 RLast= 1.92D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 0 0 -1 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 --- 0.00065 0.00330 0.00463 0.00580 0.00915 Eigenvalues --- 0.01188 0.01483 0.01529 0.01713 0.01786 Eigenvalues --- 0.01810 0.01844 0.01929 0.02019 0.02062 Eigenvalues --- 0.02064 0.02127 0.02131 0.02135 0.02166 Eigenvalues --- 0.02170 0.02174 0.02200 0.02207 0.02228 Eigenvalues --- 0.02290 0.02331 0.02430 0.02476 0.02493 Eigenvalues --- 0.02512 0.03720 0.04524 0.04902 0.05510 Eigenvalues --- 0.05759 0.06211 0.06516 0.07190 0.07351 Eigenvalues --- 0.07791 0.08345 0.09459 0.11642 0.12774 Eigenvalues --- 0.15360 0.15671 0.15850 0.15950 0.15961 Eigenvalues --- 0.15992 0.16002 0.16005 0.16018 0.16095 Eigenvalues --- 0.16167 0.16541 0.18808 0.20720 0.22040 Eigenvalues --- 0.22687 0.22964 0.23288 0.23426 0.23703 Eigenvalues --- 0.23918 0.24109 0.24286 0.24762 0.24958 Eigenvalues --- 0.25103 0.25119 0.25428 0.25823 0.25955 Eigenvalues --- 0.27291 0.28055 0.31701 0.32967 0.34284 Eigenvalues --- 0.34477 0.34619 0.34963 0.35198 0.35314 Eigenvalues --- 0.35356 0.35374 0.35447 0.35528 0.35696 Eigenvalues --- 0.35817 0.35901 0.36303 0.36828 0.39633 Eigenvalues --- 0.40321 0.40767 0.41177 0.41743 0.42364 Eigenvalues --- 0.43111 0.43814 0.44635 0.45470 0.45621 Eigenvalues --- 0.46348 0.46523 0.46713 0.47001 0.48630 Eigenvalues --- 0.49334 0.50701 0.51546 0.51996 0.52207 Eigenvalues --- 0.53529 0.54239 0.54439 0.55384 0.56729 Eigenvalues --- 0.59873 0.65980 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-1.94467371D-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= 6.45382487D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005235 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35230 0.00000 0.00000 -0.00000 -0.00000 3.35230 R2 3.19339 0.00000 0.00000 0.00000 0.00000 3.19339 R3 2.54304 -0.00000 0.00000 -0.00000 -0.00000 2.54304 R4 2.58660 -0.00000 0.00000 -0.00000 -0.00000 2.58660 R5 1.82708 0.00000 0.00000 0.00000 0.00000 1.82708 R6 2.66304 -0.00000 0.00000 -0.00000 -0.00000 2.66304 R7 2.56909 -0.00000 0.00000 -0.00000 -0.00000 2.56909 R8 2.49445 0.00000 0.00000 0.00000 0.00000 2.49445 R9 2.55544 -0.00000 0.00000 -0.00000 -0.00000 2.55544 R10 2.49580 -0.00000 0.00000 0.00000 0.00000 2.49580 R11 2.54688 -0.00000 0.00000 -0.00000 -0.00000 2.54688 R12 2.72366 -0.00000 0.00000 0.00000 0.00000 2.72366 R13 2.53348 0.00000 0.00000 -0.00000 -0.00000 2.53348 R14 2.53435 0.00000 0.00000 0.00000 0.00000 2.53435 R15 2.19709 0.00000 0.00000 -0.00000 -0.00000 2.19709 R16 2.04404 -0.00000 0.00000 0.00000 0.00000 2.04404 R17 2.04140 0.00000 0.00000 0.00000 0.00000 2.04140 R18 2.92738 -0.00000 0.00000 -0.00000 -0.00000 2.92738 R19 2.05601 0.00000 0.00000 0.00000 0.00000 2.05601 R20 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R21 2.96235 0.00000 0.00000 0.00000 0.00000 2.96235 R22 2.79145 0.00000 0.00000 -0.00000 -0.00000 2.79145 R23 2.64309 -0.00000 0.00000 0.00000 0.00000 2.64309 R24 2.63805 -0.00000 0.00000 -0.00000 -0.00000 2.63805 R25 2.62223 -0.00000 0.00000 -0.00000 -0.00000 2.62223 R26 2.04743 0.00000 0.00000 0.00000 0.00000 2.04743 R27 2.64128 -0.00000 0.00000 -0.00000 -0.00000 2.64128 R28 2.60673 -0.00000 0.00000 -0.00000 -0.00000 2.60673 R29 2.05862 -0.00000 0.00000 -0.00000 -0.00000 2.05862 R30 2.58296 -0.00000 0.00000 -0.00000 -0.00000 2.58296 R31 2.61547 0.00000 0.00000 0.00000 0.00000 2.61548 R32 2.05043 0.00000 0.00000 0.00000 0.00000 2.05043 R33 2.64776 0.00000 0.00000 0.00000 0.00000 2.64776 R34 2.04372 0.00000 0.00000 0.00000 0.00000 2.04372 R35 2.78109 0.00000 0.00000 0.00000 0.00000 2.78109 R36 2.64896 0.00000 0.00000 0.00000 0.00000 2.64896 R37 2.65003 0.00000 0.00000 0.00000 0.00000 2.65003 R38 2.61923 0.00000 0.00000 -0.00000 -0.00000 2.61923 R39 2.04976 0.00000 0.00000 -0.00000 -0.00000 2.04976 R40 2.64885 -0.00000 0.00000 -0.00000 -0.00000 2.64885 R41 2.04932 -0.00000 0.00000 0.00000 0.00000 2.04932 R42 2.64977 -0.00000 0.00000 -0.00000 -0.00000 2.64977 R43 2.70231 -0.00000 0.00000 -0.00000 -0.00000 2.70231 R44 2.61796 0.00000 0.00000 -0.00000 -0.00000 2.61796 R45 2.04961 -0.00000 0.00000 0.00000 0.00000 2.04961 R46 2.04875 0.00000 0.00000 -0.00000 -0.00000 2.04875 A1 1.55406 0.00000 0.00000 0.00000 0.00000 1.55406 A2 1.90318 -0.00000 0.00000 0.00000 0.00000 1.90318 A3 1.78730 -0.00000 0.00000 0.00000 0.00000 1.78730 A4 1.78511 0.00000 0.00000 0.00000 0.00000 1.78511 A5 1.91530 0.00000 0.00000 0.00000 0.00000 1.91530 A6 2.11135 -0.00000 0.00000 -0.00000 -0.00000 2.11135 A7 2.25599 0.00000 0.00000 -0.00000 -0.00000 2.25599 A8 1.95899 0.00000 0.00000 0.00000 0.00000 1.95899 A9 2.01127 -0.00000 0.00000 -0.00000 -0.00000 2.01127 A10 2.15100 -0.00000 0.00000 0.00000 0.00000 2.15100 A11 2.12089 0.00000 0.00000 -0.00000 -0.00000 2.12089 A12 1.92579 -0.00000 0.00000 -0.00000 -0.00000 1.92579 A13 2.21563 -0.00000 0.00000 -0.00000 -0.00000 2.21563 A14 2.14177 0.00000 0.00000 0.00000 0.00000 2.14177 A15 1.96121 0.00000 0.00000 0.00000 0.00000 1.96121 A16 1.87759 -0.00000 0.00000 -0.00000 -0.00000 1.87759 A17 1.90844 0.00000 0.00000 0.00000 0.00000 1.90844 A18 1.92025 -0.00000 0.00000 -0.00000 -0.00000 1.92025 A19 1.88301 -0.00000 0.00000 0.00000 0.00000 1.88301 A20 1.91322 0.00000 0.00000 -0.00000 -0.00000 1.91322 A21 1.83668 0.00000 0.00000 0.00000 0.00000 1.83668 A22 1.95111 -0.00000 0.00000 -0.00000 -0.00000 1.95111 A23 1.95709 -0.00000 0.00000 0.00000 0.00000 1.95709 A24 1.93205 0.00000 0.00000 -0.00000 -0.00000 1.93205 A25 1.94124 -0.00000 0.00000 0.00000 0.00000 1.94124 A26 1.84783 -0.00000 0.00000 -0.00000 -0.00000 1.84783 A27 2.09257 -0.00000 0.00000 -0.00000 -0.00000 2.09257 A28 2.12471 0.00000 0.00000 -0.00000 -0.00000 2.12471 A29 2.06449 -0.00000 0.00000 0.00000 0.00000 2.06449 A30 2.07877 -0.00000 0.00000 -0.00000 -0.00000 2.07877 A31 2.13463 0.00000 0.00000 0.00000 0.00000 2.13463 A32 2.06800 0.00000 0.00000 -0.00000 -0.00000 2.06800 A33 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 A34 2.09014 -0.00000 0.00000 -0.00000 -0.00000 2.09014 A35 2.12551 -0.00000 0.00000 -0.00000 -0.00000 2.12551 A36 2.06223 -0.00000 0.00000 -0.00000 -0.00000 2.06223 A37 2.07059 0.00000 0.00000 0.00000 0.00000 2.07059 A38 2.14851 0.00000 0.00000 0.00000 0.00000 2.14851 A39 2.10451 0.00000 0.00000 0.00000 0.00000 2.10451 A40 2.05822 0.00000 0.00000 0.00000 0.00000 2.05823 A41 2.09790 0.00000 0.00000 0.00000 0.00000 2.09790 A42 2.12628 -0.00000 0.00000 -0.00000 -0.00000 2.12628 A43 2.23152 0.00000 0.00000 0.00000 0.00000 2.23152 A44 2.04219 -0.00000 0.00000 0.00000 0.00000 2.04219 A45 2.00945 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2.09332 A64 2.09530 0.00000 0.00000 -0.00000 -0.00000 2.09530 A65 2.09279 -0.00000 0.00000 0.00000 0.00000 2.09279 A66 2.09509 -0.00000 0.00000 0.00000 0.00000 2.09509 A67 2.08961 0.00000 0.00000 0.00000 0.00000 2.08961 A68 2.09299 0.00000 0.00000 -0.00000 -0.00000 2.09299 A69 2.10059 -0.00000 0.00000 -0.00000 -0.00000 2.10059 A70 2.10656 -0.00000 0.00000 0.00000 0.00000 2.10656 A71 2.07776 -0.00000 0.00000 -0.00000 -0.00000 2.07776 A72 2.09887 0.00000 0.00000 -0.00000 -0.00000 2.09887 A73 3.14103 0.00000 0.00000 0.00000 0.00000 3.14104 A74 3.14140 -0.00000 0.00000 0.00000 0.00000 3.14140 D1 -0.00587 0.00000 0.00000 0.00000 0.00000 -0.00587 D2 3.08322 0.00000 0.00000 0.00000 0.00000 3.08322 D3 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D4 3.13368 -0.00000 0.00000 0.00001 0.00001 3.13368 D5 -2.88767 -0.00000 0.00000 0.00000 0.00000 -2.88767 D6 -0.78937 0.00000 0.00000 0.00000 0.00000 -0.78937 D7 1.28275 -0.00000 0.00000 0.00000 0.00000 1.28275 D8 0.00254 0.00000 0.00000 0.00000 0.00000 0.00254 D9 3.13691 0.00000 0.00000 -0.00000 -0.00000 3.13691 D10 -0.00479 -0.00000 0.00000 -0.00000 -0.00000 -0.00479 D11 3.13760 -0.00000 0.00000 0.00000 0.00000 3.13760 D12 -0.00371 0.00000 0.00000 0.00000 0.00000 -0.00371 D13 -3.11301 0.00000 0.00000 0.00000 0.00000 -3.11300 D14 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D15 -3.13381 -0.00000 0.00000 0.00000 0.00000 -3.13381 D16 0.00565 -0.00000 0.00000 0.00000 0.00000 0.00565 D17 -3.13670 -0.00000 0.00000 -0.00000 -0.00000 -3.13670 D18 3.11148 -0.00000 0.00000 -0.00000 -0.00000 3.11148 D19 -0.03087 -0.00000 0.00000 -0.00000 -0.00000 -0.03087 D20 1.78450 -0.00000 0.00000 0.00000 0.00000 1.78451 D21 -0.33169 0.00000 0.00000 0.00000 0.00000 -0.33169 D22 -2.40830 -0.00000 0.00000 0.00000 0.00000 -2.40829 D23 -1.31783 -0.00000 0.00000 0.00000 0.00000 -1.31783 D24 2.84917 0.00000 0.00000 0.00000 0.00000 2.84917 D25 0.77256 0.00000 0.00000 0.00000 0.00000 0.77256 D26 0.01030 -0.00000 0.00000 -0.00000 -0.00000 0.01029 D27 -3.08101 -0.00000 0.00000 -0.00001 -0.00001 -3.08101 D28 -0.01049 0.00000 0.00000 0.00000 0.00000 -0.01048 D29 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14124 D30 1.13830 0.00000 0.00000 0.00000 0.00000 1.13830 D31 -0.97254 0.00000 0.00000 0.00000 0.00000 -0.97253 D32 -3.02178 0.00000 0.00000 0.00000 0.00000 -3.02177 D33 -3.05331 0.00000 0.00000 0.00000 0.00000 -3.05331 D34 1.11904 0.00000 0.00000 0.00000 0.00000 1.11904 D35 -0.93020 0.00000 0.00000 0.00000 0.00000 -0.93020 D36 -0.96681 -0.00000 0.00000 0.00000 0.00000 -0.96680 D37 -3.07764 -0.00000 0.00000 0.00000 0.00000 -3.07764 D38 1.15630 -0.00000 0.00000 0.00000 0.00000 1.15631 D39 -0.04753 -0.00000 0.00000 0.00000 0.00000 -0.04753 D40 -3.13099 -0.00000 0.00000 0.00000 0.00000 -3.13099 D41 1.99401 0.00000 0.00000 0.00000 0.00000 1.99402 D42 -1.08944 0.00000 0.00000 0.00000 0.00000 -1.08944 D43 -2.18343 0.00000 0.00000 0.00000 0.00000 -2.18343 D44 1.01629 0.00000 0.00000 0.00000 0.00000 1.01629 D45 0.10671 -0.00000 0.00000 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D82 -3.06631 -0.00000 0.00000 -0.00008 -0.00008 -3.06639 D83 -3.13895 0.00000 0.00000 -0.00000 -0.00000 -3.13895 D84 0.00829 -0.00000 0.00000 -0.00001 -0.00001 0.00828 D85 0.00274 0.00000 0.00000 -0.00000 -0.00000 0.00273 D86 -3.13320 -0.00000 0.00000 -0.00001 -0.00001 -3.13321 D87 3.13923 0.00000 0.00000 0.00000 0.00000 3.13923 D88 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D89 -0.00245 0.00000 0.00000 0.00000 0.00000 -0.00245 D90 3.14026 -0.00000 0.00000 0.00000 0.00000 3.14026 D91 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13505 0.00000 0.00000 0.00001 0.00001 3.13505 D94 -0.00463 0.00000 0.00000 0.00000 0.00000 -0.00463 D95 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D96 3.14135 0.00000 0.00000 -0.00000 -0.00000 3.14135 D97 3.13866 0.00000 0.00000 0.00000 0.00000 3.13867 D98 -0.00215 0.00000 0.00000 0.00000 0.00000 -0.00215 D99 0.00130 0.00000 0.00000 -0.00000 -0.00000 0.00130 D100 -3.14099 0.00000 0.00000 -0.00000 -0.00000 -3.14099 D101 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D102 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D103 0.00045 -0.00000 0.00000 -0.00000 -0.00000 0.00045 D104 3.14091 0.00000 0.00000 -0.00000 -0.00000 3.14091 D105 -3.14043 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D106 0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000322 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-1.037485D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188334 5.347827 7.722863 2 9 0 -0.344106 7.422870 1.453302 3 9 0 2.949995 10.166725 4.809987 4 8 0 2.719548 5.927452 5.037978 5 1 0 1.771489 5.742795 4.994550 6 7 0 5.179234 6.080600 1.628688 7 7 0 4.919247 8.144686 2.520662 8 7 0 4.750547 7.192501 3.465941 9 7 0 1.879743 7.719595 8.749510 10 7 0 -0.096621 9.160473 15.950371 11 6 0 5.173784 7.427139 1.441477 12 6 0 4.904931 5.972086 2.915312 13 6 0 4.413382 7.545221 4.822130 14 6 0 2.912839 7.320034 5.134176 15 6 0 2.012010 8.104079 4.118708 16 6 0 1.196085 7.402862 3.224938 17 6 0 0.435470 8.112335 2.306452 18 6 0 0.408415 9.509741 2.296075 19 6 0 1.248381 10.183485 3.158244 20 6 0 2.047274 9.496751 4.029120 21 6 0 2.560838 7.839701 6.471365 22 6 0 2.201610 7.117188 7.595876 23 6 0 1.753356 5.496158 9.349039 24 6 0 1.635899 6.839034 9.731224 25 6 0 1.266572 7.314690 11.074062 26 6 0 1.078506 6.427619 12.143032 27 6 0 0.727751 6.898028 13.398730 28 6 0 0.560132 8.274461 13.603991 29 6 0 0.748178 9.170796 12.542211 30 6 0 1.098340 8.689881 11.291076 31 6 0 0.197991 8.763493 14.898058 32 1 0 5.368824 7.893652 0.485278 33 1 0 4.809639 5.058656 3.484109 34 1 0 1.179786 6.320342 3.182989 35 1 0 -0.313703 10.013184 1.654336 36 1 0 2.573274 8.916983 6.600305 37 1 0 1.594826 4.613718 9.953846 38 1 0 1.209226 5.359445 12.007168 39 1 0 0.584513 6.206679 14.221872 40 1 0 0.618461 10.235457 12.703582 41 1 0 1.245265 9.375157 10.463913 42 1 0 4.669885 8.593182 4.962543 43 1 0 4.995846 6.929238 5.511910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072938 0.000000 3 F 5.682143 5.444922 0.000000 4 O 2.797635 4.946933 4.251649 0.000000 5 H 2.788091 4.454080 4.581931 0.966851 0.000000 6 N 6.827987 5.686803 5.637959 4.206752 4.801652 7 N 6.507165 5.418779 3.634227 4.011443 4.668788 8 N 5.299919 5.482634 3.727527 2.862971 3.648709 9 N 2.602791 7.633361 4.759593 4.206249 4.244901 10 N 9.351427 14.602928 11.593212 11.724486 11.627569 11 C 7.258944 5.517904 4.878261 4.605122 5.199707 12 C 5.557170 5.638673 5.000656 3.046899 3.767527 13 C 4.265400 5.830751 3.002321 2.352199 3.202821 14 C 3.334038 4.916004 2.865332 1.409220 1.951885 15 C 4.540699 3.622115 2.369006 2.466450 2.529943 16 C 5.043714 2.347612 3.636965 2.790142 2.493680 17 C 6.328708 1.345721 4.100126 4.177554 3.824335 18 C 7.066800 2.373096 3.634695 5.068744 4.830074 19 C 6.715866 3.614393 2.371503 4.879709 4.833776 20 C 5.556726 4.080994 1.368767 3.769568 3.885910 21 C 2.813262 5.813209 2.885595 2.395096 2.683480 22 C 1.773963 6.656224 4.197729 2.868201 2.973357 23 C 1.689869 8.393702 6.621868 4.439008 4.361506 24 C 2.561718 8.531429 6.084320 4.902228 4.863765 25 C 3.993586 9.755255 7.085665 6.361594 6.299703 26 C 4.683542 10.829804 8.441382 7.309239 7.214568 27 C 6.062335 12.004898 9.454590 8.649362 8.547175 28 C 6.767858 12.214012 9.307343 9.140466 9.055341 29 C 6.317852 11.278839 8.101059 8.409465 8.352576 30 C 5.008948 10.023360 6.900305 7.025708 6.984603 31 C 8.192171 13.522300 10.550439 10.565158 10.472821 32 H 8.305383 5.813456 5.451669 5.622427 6.156341 33 H 4.992184 6.022854 5.595409 2.745504 3.461189 34 H 4.751148 2.555315 4.536014 2.442583 1.991338 35 H 8.053122 2.598281 4.542404 6.110880 5.808725 36 H 3.761275 6.102059 2.215629 3.376324 3.646475 37 H 2.422489 9.160242 7.689711 5.211205 5.089267 38 H 4.394776 10.865295 8.828342 7.153553 7.045559 39 H 6.748851 12.859931 10.481462 9.432935 9.314911 40 H 7.152691 11.636407 8.231015 9.040739 8.996813 41 H 4.962068 9.355673 5.958151 6.595525 6.586720 42 H 4.930496 6.230931 2.336093 3.303880 4.065271 43 H 3.907851 6.725404 3.893523 2.531742 3.474447 6 7 8 9 10 6 N 0.000000 7 N 2.263551 0.000000 8 N 2.189885 1.352282 0.000000 9 N 8.017423 6.943906 6.036179 0.000000 10 N 15.570192 14.371772 13.536209 7.604902 0.000000 11 C 1.359501 1.320721 2.081500 8.021446 15.533500 12 C 1.320008 2.208199 1.347753 6.800251 14.321106 13 C 3.595791 2.431462 1.441298 4.676971 12.115565 14 C 4.354445 3.396495 2.485245 3.781214 11.376913 15 C 4.508434 3.317744 2.959167 4.648618 12.064433 16 C 4.490197 3.861120 3.568829 5.575716 12.911116 17 C 5.204863 4.489007 4.561842 6.614618 13.694460 18 C 5.913131 4.718201 5.058883 6.856840 13.668096 19 C 5.884286 4.247173 4.615825 6.142608 12.903260 20 C 5.219323 3.514506 3.596446 5.046626 12.117162 21 C 5.779442 4.611199 3.774422 2.380812 9.932678 22 C 6.748932 5.847999 4.853773 1.340659 8.902498 23 C 8.466525 7.978991 6.817007 2.306314 7.773494 24 C 8.875897 8.029776 7.005694 1.341123 6.860648 25 C 10.297912 9.337642 8.368782 2.437922 5.389212 26 C 11.291050 10.501885 9.453086 3.718490 4.831692 27 C 12.610226 11.724127 10.720537 4.859764 3.508435 28 C 13.021407 11.910454 11.023170 5.061150 2.592651 29 C 12.177379 10.903309 10.114904 4.215566 3.511317 30 C 10.808505 9.582104 8.764331 2.830477 4.833055 31 C 14.425217 13.261716 12.405123 6.459307 1.162649 32 H 2.151857 2.099506 3.123817 8.972264 16.451293 33 H 2.150246 3.234783 2.134740 6.587059 14.010853 34 H 4.297547 4.213131 3.686605 5.782215 13.141598 35 H 6.755607 5.623662 6.073286 7.772596 14.323089 36 H 6.289124 4.769017 4.187911 2.556131 9.726837 37 H 9.181938 8.875344 7.661697 3.343363 7.713124 38 H 11.135254 10.560095 9.426219 4.078264 5.630444 39 H 13.405806 12.627909 11.576603 5.823511 3.489492 40 H 12.677411 11.249886 10.567295 4.853357 3.494077 41 H 10.217211 8.837840 8.125429 2.466297 5.652254 42 H 4.205603 2.495218 2.051398 4.784262 11.990570 43 H 3.979100 3.229666 2.077370 4.562545 11.826796 11 12 13 14 15 11 C 0.000000 12 C 2.088457 0.000000 13 C 3.467127 2.520382 0.000000 14 C 4.331209 3.272422 1.549100 0.000000 15 C 4.197932 3.789795 2.563925 1.567608 0.000000 16 C 4.359291 3.987296 3.594759 2.568909 1.398665 17 C 4.865110 4.992740 4.740679 3.842020 2.402044 18 C 5.270323 5.754747 5.126407 4.372845 2.805244 19 C 5.094461 5.582586 4.443669 3.856694 2.414446 20 C 4.555684 4.672262 3.167933 2.590067 1.395995 21 C 5.683086 4.650620 2.497722 1.477170 2.430247 22 C 6.841528 5.525113 3.573348 2.570400 3.619475 23 C 8.829358 7.179956 5.636250 4.736665 5.850173 24 C 9.032298 7.608865 5.684393 4.795288 5.765599 25 C 10.395462 9.033572 7.003014 6.163803 7.039585 26 C 11.501896 9.999992 8.121948 7.299674 8.250559 27 C 12.768049 11.322908 9.357394 8.558946 9.445777 28 C 13.035740 11.765461 9.617714 8.842168 9.597269 29 C 12.076946 10.963006 8.699188 7.936627 8.584320 30 C 10.733982 9.593224 7.358465 6.563254 7.254021 31 C 14.409162 13.173209 10.989906 10.236570 10.950794 32 H 1.081662 3.132520 4.454498 5.288965 4.951191 33 H 3.148755 1.080261 2.851373 3.381479 4.183784 34 H 4.495540 3.750951 3.826650 2.794635 2.179423 35 H 6.070046 6.719723 6.202507 5.456457 3.889313 36 H 5.966222 5.261959 2.903384 2.194331 2.670984 37 H 9.653223 7.895753 6.547708 5.682475 6.812159 38 H 11.472877 9.833382 8.165109 7.347395 8.390785 39 H 13.634128 12.106169 10.237533 9.447057 10.378430 40 H 12.468866 11.504798 9.151835 8.429695 8.954597 41 H 10.031569 9.052922 6.724235 5.950666 6.516529 42 H 3.743191 3.334149 1.087995 2.176597 2.831180 43 H 4.104631 2.768885 1.092930 2.152747 3.496361 16 17 18 19 20 16 C 0.000000 17 C 1.387625 0.000000 18 C 2.433546 1.397706 0.000000 19 C 2.781914 2.382443 1.379423 0.000000 20 C 2.399083 2.735343 2.385261 1.366843 0.000000 21 C 3.548614 4.683803 4.985479 4.265283 2.995684 22 C 4.494195 5.664589 6.085043 5.477536 4.290441 23 C 6.438221 7.627532 8.225693 7.781516 6.662783 24 C 6.545464 7.628209 7.995051 7.385093 6.304497 25 C 7.849935 8.842960 9.088880 8.419649 7.416339 26 C 8.972029 10.000503 10.339780 9.739702 8.728897 27 C 10.197070 11.162375 11.410170 10.767212 9.812447 28 C 10.434983 11.299390 11.376199 10.641039 9.766461 29 C 9.494091 10.295090 10.257369 9.451697 8.617808 30 C 8.168754 9.027537 9.058599 8.270207 7.368007 31 C 11.794458 12.610668 12.625813 11.871939 11.049495 32 H 5.015812 5.263314 5.522353 5.419053 5.114824 33 H 4.315119 5.463074 6.371370 6.249210 5.255890 34 H 1.083455 2.129216 3.399102 3.863831 3.399712 35 H 3.400005 2.144701 1.089376 2.175051 3.388291 36 H 3.947444 4.863624 4.854315 3.899636 2.687713 37 H 7.294966 8.489232 9.166247 8.793324 7.690975 38 H 9.016833 10.113406 10.591108 10.078510 9.026011 39 H 11.078692 12.067766 12.376020 11.775380 10.810016 40 H 9.909688 10.613267 10.434892 9.566241 8.822329 41 H 7.503007 8.294254 8.211699 7.350252 6.485720 42 H 4.062440 5.021583 5.109819 4.182254 2.926739 43 H 4.460129 5.698395 6.168072 5.493029 4.181490 21 22 23 24 25 21 C 0.000000 22 C 1.384050 0.000000 23 C 3.798057 2.429456 0.000000 24 C 3.533204 2.226458 1.401135 0.000000 25 C 4.809946 3.607088 2.553375 1.471687 0.000000 26 C 6.029850 4.734290 3.021496 2.509335 1.401771 27 C 7.227403 5.991112 4.406484 3.778732 2.422400 28 C 7.420661 6.334918 5.219901 4.268026 2.796563 29 C 6.474004 5.549414 4.970884 3.758564 2.422668 30 C 5.107967 4.164741 3.794789 2.479464 1.402336 31 C 8.800318 7.748979 6.624670 5.698008 4.226564 32 H 6.612180 7.822706 9.868427 10.026688 11.370400 33 H 4.659937 5.286397 6.627947 7.229718 8.674699 34 H 3.876747 4.599201 6.247274 6.584562 7.953948 35 H 6.015878 7.072163 9.158861 8.894510 9.925239 36 H 1.085042 2.090109 4.464286 3.872880 4.928418 37 H 4.844360 3.492217 1.081491 2.236802 2.942429 38 H 6.214792 4.851184 2.716692 2.747936 2.167247 39 H 8.163516 6.880978 5.061179 4.655234 3.406113 40 H 6.953633 6.190204 5.916240 4.626638 3.406796 41 H 4.475354 3.773414 4.067890 2.668585 2.149013 42 H 2.700436 3.899407 6.110569 5.917975 7.111099 43 H 2.771057 3.490844 5.224081 5.394441 6.707726 26 27 28 29 30 26 C 0.000000 27 C 1.386035 0.000000 28 C 2.411211 1.401711 0.000000 29 C 2.791680 2.428892 1.402197 0.000000 30 C 2.417447 2.791108 2.410772 1.385363 0.000000 31 C 3.717766 2.451242 1.430002 2.453288 3.718383 32 H 12.508369 13.758201 13.977452 12.975018 11.646299 33 H 9.527453 10.878641 11.437296 10.744970 9.375941 34 H 8.961257 10.242042 10.620727 9.793181 8.447628 35 H 11.171717 12.195066 12.107065 10.971920 9.829128 36 H 6.257242 7.328077 7.315545 6.221064 4.922432 37 H 2.889526 4.223402 5.272115 5.308804 4.318540 38 H 1.084686 2.129672 3.386516 3.876240 3.408356 39 H 2.148120 1.084455 2.158262 3.410871 3.875549 40 H 3.876272 3.410808 2.158622 1.084606 2.148083 41 H 3.396355 3.875196 3.397210 2.146668 1.084153 42 H 8.315472 9.464842 9.574251 8.553641 7.267435 43 H 7.718092 8.967695 9.325608 8.514246 7.189518 31 32 33 34 35 31 C 0.000000 32 H 15.336961 0.000000 33 H 12.855791 4.164478 0.000000 34 H 12.007321 5.225035 3.854653 0.000000 35 H 13.312391 6.176587 7.358264 4.266659 0.000000 36 H 8.632394 6.801166 5.440468 4.512472 5.830859 37 H 6.604318 10.707699 7.238128 6.994950 10.083581 38 H 4.579016 12.509133 9.257212 8.876391 11.452412 39 H 2.672812 14.643412 11.596086 11.055506 13.162038 40 H 2.675669 13.316792 11.373826 10.309456 11.090725 41 H 4.597017 10.898245 8.947324 7.896077 8.969175 42 H 10.896848 4.585167 3.833820 4.529172 6.147909 43 H 10.699705 5.131884 2.765091 4.511866 7.251408 36 37 38 39 40 36 H 0.000000 37 H 5.542715 0.000000 38 H 6.614444 2.218316 0.000000 39 H 8.330018 4.666294 2.452139 0.000000 40 H 6.542908 6.333900 4.960796 4.305510 0.000000 41 H 4.111082 4.801423 4.302194 4.959648 2.479742 42 H 2.680091 7.085565 8.488813 10.398117 8.890151 43 H 3.317316 6.054698 7.680567 9.790066 9.045038 41 42 43 41 H 0.000000 42 H 6.527217 0.000000 43 H 6.676204 1.782348 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): 0.3150510 0.0583377 0.0552083 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 2801.3845359095 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-83015.chk" B after Tr= 0.000074 -0.000043 0.000024 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 6.44D-15 for 35. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1276 289. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 35. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 1958 1841. Error on total polarization charges = 0.00821 SCF Done: E(RAPF) = -1753.54017657 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 0.000000379 -0.000000008 0.000000140 2 9 -0.000001115 -0.000000466 0.000000502 3 9 -0.000000674 0.000000120 -0.000000118 4 8 -0.000000314 -0.000000106 -0.000000097 5 1 -0.000000034 -0.000000069 0.000000131 6 7 -0.000000937 0.000000159 -0.000000512 7 7 -0.000000991 0.000000289 -0.000000657 8 7 -0.000000693 0.000000169 -0.000000510 9 7 0.000000372 -0.000000147 0.000000011 10 7 0.000001676 -0.000000044 0.000000487 11 6 -0.000001097 0.000000322 -0.000000573 12 6 -0.000000594 0.000000191 -0.000000634 13 6 -0.000000431 0.000000218 -0.000000382 14 6 -0.000000320 0.000000223 -0.000000150 15 6 -0.000000523 -0.000000251 0.000000233 16 6 -0.000000754 -0.000000188 0.000000174 17 6 -0.000001106 -0.000000535 0.000000261 18 6 -0.000001317 -0.000000474 0.000000212 19 6 -0.000000908 0.000000382 0.000000317 20 6 -0.000000941 -0.000000288 -0.000000205 21 6 -0.000000212 -0.000000051 0.000000080 22 6 0.000000263 0.000000221 -0.000000026 23 6 0.000000816 0.000000066 0.000000064 24 6 0.000000645 0.000000070 0.000000076 25 6 0.000000909 -0.000000037 0.000000219 26 6 0.000001265 -0.000000022 0.000000147 27 6 0.000001452 -0.000000036 0.000000358 28 6 0.000001304 -0.000000027 0.000000343 29 6 0.000000959 0.000000010 0.000000214 30 6 0.000000776 -0.000000064 0.000000187 31 6 0.000001527 -0.000000070 0.000000304 32 1 -0.000001375 0.000000238 -0.000000671 33 1 -0.000000405 0.000000289 -0.000000483 34 1 -0.000000621 -0.000000206 0.000000276 35 1 -0.000001453 -0.000000419 0.000000403 36 1 -0.000000217 -0.000000021 -0.000000155 37 1 0.000001029 0.000000051 0.000000157 38 1 0.000001349 0.000000054 0.000000272 39 1 0.000001709 -0.000000009 0.000000358 40 1 0.000000863 -0.000000073 0.000000249 41 1 0.000000491 -0.000000043 0.000000159 42 1 -0.000000511 0.000000239 -0.000000561 43 1 -0.000000238 0.000000342 -0.000000599 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001709 RMS 0.000000590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000430 RMS 0.000000061 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= 5.59D-11 DEPred=-1.04D-11 R=-5.39D+00 Trust test=-5.39D+00 RLast= 1.64D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 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 --- 0.00084 0.00318 0.00470 0.00550 0.00875 Eigenvalues --- 0.01190 0.01491 0.01529 0.01713 0.01786 Eigenvalues --- 0.01812 0.01864 0.01926 0.02020 0.02062 Eigenvalues --- 0.02064 0.02123 0.02128 0.02132 0.02169 Eigenvalues --- 0.02170 0.02181 0.02200 0.02207 0.02258 Eigenvalues --- 0.02288 0.02330 0.02429 0.02476 0.02494 Eigenvalues --- 0.02514 0.03734 0.04511 0.04898 0.05506 Eigenvalues --- 0.05763 0.06203 0.06515 0.07187 0.07359 Eigenvalues --- 0.07776 0.08346 0.09444 0.11848 0.12778 Eigenvalues --- 0.15330 0.15660 0.15833 0.15948 0.15960 Eigenvalues --- 0.15992 0.16002 0.16005 0.16019 0.16089 Eigenvalues --- 0.16166 0.16574 0.18789 0.20679 0.22040 Eigenvalues --- 0.22689 0.22954 0.23267 0.23434 0.23702 Eigenvalues --- 0.23922 0.24119 0.24251 0.24740 0.24958 Eigenvalues --- 0.25106 0.25111 0.25428 0.25822 0.25938 Eigenvalues --- 0.27219 0.28050 0.31666 0.32954 0.34278 Eigenvalues --- 0.34455 0.34623 0.34964 0.35197 0.35317 Eigenvalues --- 0.35357 0.35375 0.35448 0.35528 0.35687 Eigenvalues --- 0.35822 0.35902 0.36294 0.36817 0.39627 Eigenvalues --- 0.40200 0.40872 0.41217 0.41710 0.42366 Eigenvalues --- 0.43130 0.43883 0.44636 0.45472 0.45549 Eigenvalues --- 0.46365 0.46545 0.46714 0.47065 0.48453 Eigenvalues --- 0.49417 0.50664 0.51551 0.51911 0.52162 Eigenvalues --- 0.53470 0.54178 0.54536 0.55475 0.56724 Eigenvalues --- 0.59854 0.65900 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-4.27093890D-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: 0.35196 0.64804 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003411 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35230 0.00000 0.00000 0.00000 0.00000 3.35230 R2 3.19339 -0.00000 -0.00000 0.00000 -0.00000 3.19339 R3 2.54304 0.00000 0.00000 -0.00000 -0.00000 2.54304 R4 2.58660 0.00000 0.00000 -0.00000 0.00000 2.58660 R5 1.82708 -0.00000 -0.00000 -0.00000 -0.00000 1.82708 R6 2.66304 0.00000 0.00000 0.00000 0.00000 2.66304 R7 2.56909 0.00000 0.00000 0.00000 0.00000 2.56909 R8 2.49445 -0.00000 -0.00000 -0.00000 -0.00000 2.49445 R9 2.55544 0.00000 0.00000 0.00000 0.00000 2.55544 R10 2.49580 -0.00000 -0.00000 -0.00000 -0.00000 2.49580 R11 2.54688 0.00000 0.00000 0.00000 0.00000 2.54688 R12 2.72366 0.00000 -0.00000 0.00000 -0.00000 2.72366 R13 2.53348 -0.00000 0.00000 -0.00000 -0.00000 2.53348 R14 2.53435 -0.00000 -0.00000 0.00000 -0.00000 2.53435 R15 2.19709 0.00000 0.00000 0.00000 0.00000 2.19709 R16 2.04404 -0.00000 -0.00000 -0.00000 -0.00000 2.04404 R17 2.04140 -0.00000 -0.00000 -0.00000 -0.00000 2.04140 R18 2.92738 -0.00000 0.00000 -0.00000 -0.00000 2.92738 R19 2.05601 -0.00000 -0.00000 -0.00000 -0.00000 2.05601 R20 2.06534 -0.00000 -0.00000 -0.00000 -0.00000 2.06534 R21 2.96235 -0.00000 -0.00000 -0.00000 -0.00000 2.96235 R22 2.79145 -0.00000 0.00000 0.00000 0.00000 2.79145 R23 2.64309 0.00000 -0.00000 0.00000 0.00000 2.64309 R24 2.63805 0.00000 0.00000 0.00000 0.00000 2.63805 R25 2.62223 0.00000 0.00000 -0.00000 0.00000 2.62223 R26 2.04743 -0.00000 -0.00000 -0.00000 -0.00000 2.04743 R27 2.64128 0.00000 0.00000 0.00000 0.00000 2.64128 R28 2.60673 0.00000 0.00000 -0.00000 0.00000 2.60673 R29 2.05862 0.00000 0.00000 -0.00000 0.00000 2.05862 R30 2.58296 0.00000 0.00000 -0.00000 0.00000 2.58296 R31 2.61548 -0.00000 -0.00000 0.00000 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A4 1.78511 -0.00000 -0.00000 -0.00000 -0.00000 1.78511 A5 1.91530 0.00000 -0.00000 -0.00000 -0.00000 1.91530 A6 2.11135 -0.00000 0.00000 -0.00000 -0.00000 2.11135 A7 2.25599 -0.00000 0.00000 0.00000 0.00000 2.25599 A8 1.95899 -0.00000 -0.00000 0.00000 -0.00000 1.95899 A9 2.01127 0.00000 0.00000 0.00000 0.00000 2.01127 A10 2.15100 -0.00000 -0.00000 -0.00000 -0.00000 2.15100 A11 2.12089 -0.00000 0.00000 0.00000 0.00000 2.12089 A12 1.92579 0.00000 0.00000 0.00000 0.00000 1.92579 A13 2.21563 0.00000 0.00000 0.00000 0.00000 2.21563 A14 2.14177 -0.00000 -0.00000 -0.00000 -0.00000 2.14177 A15 1.96121 -0.00000 -0.00000 -0.00000 -0.00000 1.96121 A16 1.87759 -0.00000 0.00000 0.00000 0.00000 1.87759 A17 1.90844 0.00000 -0.00000 0.00000 -0.00000 1.90844 A18 1.92025 0.00000 0.00000 0.00000 0.00000 1.92025 A19 1.88301 -0.00000 -0.00000 -0.00000 -0.00000 1.88301 A20 1.91322 -0.00000 0.00000 -0.00000 -0.00000 1.91322 A21 1.83668 -0.00000 -0.00000 -0.00000 -0.00000 1.83668 A22 1.95111 0.00000 0.00000 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-0.00463 D95 -0.00102 -0.00000 -0.00000 -0.00000 -0.00000 -0.00102 D96 3.14135 -0.00000 0.00000 -0.00000 0.00000 3.14135 D97 3.13867 -0.00000 -0.00000 0.00000 -0.00000 3.13866 D98 -0.00215 -0.00000 -0.00000 0.00000 -0.00000 -0.00215 D99 0.00130 -0.00000 0.00000 -0.00000 0.00000 0.00130 D100 -3.14099 -0.00000 0.00000 0.00000 0.00000 -3.14099 D101 -3.14107 -0.00000 -0.00000 -0.00000 -0.00000 -3.14107 D102 -0.00018 -0.00000 -0.00000 0.00000 -0.00000 -0.00018 D103 0.00045 0.00000 0.00000 0.00000 0.00000 0.00045 D104 3.14091 -0.00000 0.00000 0.00000 0.00000 3.14091 D105 -3.14044 0.00000 0.00000 -0.00000 0.00000 -3.14044 D106 0.00003 -0.00000 0.00000 -0.00000 0.00000 0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000209 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.802964D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188317 5.347828 7.722859 2 9 0 -0.344101 7.422898 1.453291 3 9 0 2.950010 10.166725 4.809989 4 8 0 2.719532 5.927453 5.037975 5 1 0 1.771472 5.742803 4.994546 6 7 0 5.179232 6.080583 1.628695 7 7 0 4.919254 8.144670 2.520668 8 7 0 4.750545 7.192487 3.465946 9 7 0 1.879737 7.719598 8.749509 10 7 0 -0.096613 9.160466 15.950376 11 6 0 5.173791 7.427121 1.441483 12 6 0 4.904923 5.972071 2.915319 13 6 0 4.413378 7.545210 4.822134 14 6 0 2.912832 7.320034 5.134175 15 6 0 2.012012 8.104087 4.118705 16 6 0 1.196084 7.402877 3.224932 17 6 0 0.435478 8.112356 2.306444 18 6 0 0.408433 9.509762 2.296068 19 6 0 1.248401 10.183500 3.158240 20 6 0 2.047286 9.496758 4.029118 21 6 0 2.560831 7.839702 6.471363 22 6 0 2.201600 7.117190 7.595873 23 6 0 1.753345 5.496159 9.349036 24 6 0 1.635894 6.839036 9.731223 25 6 0 1.266571 7.314691 11.074062 26 6 0 1.078566 6.427623 12.143045 27 6 0 0.727813 6.898030 13.398745 28 6 0 0.560136 8.274457 13.603994 29 6 0 0.748121 9.170789 12.542200 30 6 0 1.098282 8.689876 11.291064 31 6 0 0.197997 8.763487 14.898062 32 1 0 5.368837 7.893633 0.485285 33 1 0 4.809624 5.058642 3.484115 34 1 0 1.179777 6.320357 3.182983 35 1 0 -0.313679 10.013211 1.654327 36 1 0 2.573272 8.916984 6.600304 37 1 0 1.594809 4.613720 9.953843 38 1 0 1.209337 5.359453 12.007191 39 1 0 0.584624 6.206683 14.221897 40 1 0 0.618359 10.235446 12.703561 41 1 0 1.245161 9.375149 10.463890 42 1 0 4.669888 8.593169 4.962548 43 1 0 4.995834 6.929223 5.511916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072943 0.000000 3 F 5.682143 5.444922 0.000000 4 O 2.797634 4.946934 4.251649 0.000000 5 H 2.788092 4.454082 4.581931 0.966850 0.000000 6 N 6.827982 5.686808 5.637962 4.206752 4.801653 7 N 6.507160 5.418778 3.634229 4.011442 4.668787 8 N 5.299913 5.482635 3.727529 2.862970 3.648709 9 N 2.602791 7.633366 4.759594 4.206248 4.244901 10 N 9.351425 14.602940 11.593217 11.724485 11.627570 11 C 7.258939 5.517906 4.878264 4.605121 5.199707 12 C 5.557164 5.638677 5.000658 3.046899 3.767528 13 C 4.265394 5.830752 3.002321 2.352199 3.202821 14 C 3.334037 4.916004 2.865332 1.409220 1.951885 15 C 4.540701 3.622115 2.369006 2.466450 2.529944 16 C 5.043718 2.347612 3.636965 2.790142 2.493681 17 C 6.328713 1.345721 4.100126 4.177554 3.824336 18 C 7.066805 2.373096 3.634695 5.068744 4.830076 19 C 6.715870 3.614393 2.371503 4.879709 4.833778 20 C 5.556728 4.080994 1.368768 3.769568 3.885910 21 C 2.813262 5.813209 2.885595 2.395096 2.683480 22 C 1.773963 6.656227 4.197729 2.868200 2.973358 23 C 1.689869 8.393711 6.621868 4.439007 4.361508 24 C 2.561718 8.531437 6.084320 4.902228 4.863766 25 C 3.993586 9.755265 7.085666 6.361593 6.299704 26 C 4.683540 10.829838 8.441380 7.309238 7.214578 27 C 6.062333 12.004930 9.454589 8.649361 8.547183 28 C 6.767857 12.214023 9.307346 9.140465 9.055341 29 C 6.317851 11.278828 8.101067 8.409464 8.352569 30 C 5.008947 10.023346 6.900312 7.025707 6.984595 31 C 8.192170 13.522312 10.550444 10.565157 10.472822 32 H 8.305378 5.813458 5.451673 5.622425 6.156341 33 H 4.992176 6.022859 5.595410 2.745505 3.461191 34 H 4.751151 2.555315 4.536013 2.442583 1.991339 35 H 8.053127 2.598281 4.542404 6.110880 5.808726 36 H 3.761275 6.102057 2.215629 3.376324 3.646473 37 H 2.422490 9.160252 7.689711 5.211205 5.089270 38 H 4.394774 10.865347 8.828336 7.153551 7.045576 39 H 6.748850 12.859977 10.481460 9.432934 9.314924 40 H 7.152690 11.636380 8.231027 9.040739 8.996801 41 H 4.962067 9.355636 5.958162 6.595524 6.586704 42 H 4.930492 6.230931 2.336093 3.303880 4.065271 43 H 3.907842 6.725404 3.893523 2.531742 3.474447 6 7 8 9 10 6 N 0.000000 7 N 2.263551 0.000000 8 N 2.189885 1.352282 0.000000 9 N 8.017420 6.943905 6.036176 0.000000 10 N 15.570189 14.371772 13.536206 7.604903 0.000000 11 C 1.359502 1.320721 2.081500 8.021445 15.533500 12 C 1.320008 2.208199 1.347753 6.800249 14.321102 13 C 3.595791 2.431462 1.441298 4.676968 12.115562 14 C 4.354445 3.396494 2.485245 3.781214 11.376914 15 C 4.508437 3.317745 2.959168 4.648621 12.064439 16 C 4.490201 3.861120 3.568830 5.575719 12.911124 17 C 5.204868 4.489007 4.561843 6.614622 13.694471 18 C 5.913136 4.718202 5.058885 6.856845 13.668109 19 C 5.884291 4.247175 4.615827 6.142613 12.903271 20 C 5.219326 3.514507 3.596448 5.046629 12.117170 21 C 5.779443 4.611199 3.774422 2.380812 9.932679 22 C 6.748930 5.847997 4.853770 1.340659 8.902498 23 C 8.466518 7.978986 6.817000 2.306314 7.773491 24 C 8.875892 8.029772 7.005688 1.341123 6.860647 25 C 10.297907 9.337639 8.368777 2.437922 5.389211 26 C 11.291034 10.501870 9.453068 3.718489 4.831692 27 C 12.610211 11.724115 10.720521 4.859763 3.508435 28 C 13.021402 11.910453 11.023167 5.061150 2.592651 29 C 12.177385 10.903320 10.114912 4.215568 3.511317 30 C 10.808512 9.582115 8.764340 2.830479 4.833055 31 C 14.425213 13.261716 12.405120 6.459308 1.162649 32 H 2.151857 2.099506 3.123817 8.972263 16.451293 33 H 2.150246 3.234783 2.134740 6.587055 14.010845 34 H 4.297550 4.213131 3.686606 5.782217 13.141603 35 H 6.755612 5.623663 6.073287 7.772602 14.323104 36 H 6.289125 4.769018 4.187912 2.556131 9.726840 37 H 9.181931 8.875339 7.661691 3.343363 7.713120 38 H 11.135227 10.560068 9.426188 4.078260 5.630445 39 H 13.405785 12.627890 11.576580 5.823509 3.489492 40 H 12.677426 11.249905 10.567313 4.853360 3.494077 41 H 10.217228 8.837863 8.125451 2.466301 5.652254 42 H 4.205603 2.495218 2.051398 4.784260 11.990568 43 H 3.979099 3.229666 2.077370 4.562539 11.826788 11 12 13 14 15 11 C 0.000000 12 C 2.088457 0.000000 13 C 3.467127 2.520382 0.000000 14 C 4.331209 3.272423 1.549100 0.000000 15 C 4.197934 3.789798 2.563926 1.567608 0.000000 16 C 4.359293 3.987299 3.594759 2.568909 1.398665 17 C 4.865112 4.992744 4.740679 3.842020 2.402044 18 C 5.270327 5.754751 5.126407 4.372845 2.805244 19 C 5.094464 5.582590 4.443669 3.856694 2.414447 20 C 4.555686 4.672264 3.167934 2.590067 1.395995 21 C 5.683086 4.650620 2.497722 1.477170 2.430247 22 C 6.841527 5.525110 3.573345 2.570400 3.619476 23 C 8.829352 7.179949 5.636243 4.736664 5.850176 24 C 9.032294 7.608859 5.684387 4.795288 5.765603 25 C 10.395459 9.033566 7.003009 6.163803 7.039589 26 C 11.501882 9.999973 8.121928 7.299671 8.250569 27 C 12.768037 11.322892 9.357377 8.558944 9.445787 28 C 13.035738 11.765455 9.617710 8.842168 9.597274 29 C 12.076955 10.963012 8.699197 7.936631 8.584319 30 C 10.733991 9.593231 7.358477 6.563257 7.254018 31 C 14.409161 13.173204 10.989903 10.236571 10.950799 32 H 1.081662 3.132520 4.454498 5.288965 4.951193 33 H 3.148755 1.080261 2.851372 3.381480 4.183787 34 H 4.495542 3.750954 3.826651 2.794635 2.179423 35 H 6.070049 6.719727 6.202507 5.456457 3.889313 36 H 5.966223 5.261961 2.903385 2.194330 2.670983 37 H 9.653217 7.895745 6.547702 5.682475 6.812162 38 H 11.472852 9.833351 8.165076 7.347389 8.390799 39 H 13.634108 12.106145 10.237508 9.447053 10.378443 40 H 12.468883 11.504812 9.151855 8.429701 8.954592 41 H 10.031589 9.052941 6.724262 5.950672 6.516520 42 H 3.743191 3.334149 1.087995 2.176597 2.831180 43 H 4.104631 2.768885 1.092930 2.152747 3.496361 16 17 18 19 20 16 C 0.000000 17 C 1.387625 0.000000 18 C 2.433546 1.397706 0.000000 19 C 2.781915 2.382444 1.379423 0.000000 20 C 2.399083 2.735342 2.385261 1.366843 0.000000 21 C 3.548615 4.683804 4.985479 4.265284 2.995684 22 C 4.494197 5.664592 6.085046 5.477539 4.290443 23 C 6.438227 7.627540 8.225701 7.781522 6.662787 24 C 6.545469 7.628216 7.995058 7.385099 6.304501 25 C 7.849941 8.842969 9.088889 8.419657 7.416345 26 C 8.972049 10.000530 10.339807 9.739721 8.728907 27 C 10.197089 11.162401 11.410196 10.767231 9.812457 28 C 10.434989 11.299400 11.376211 10.641049 9.766468 29 C 9.494086 10.295082 10.257363 9.451696 8.617810 30 C 8.168746 9.027526 9.058590 8.270203 7.368007 31 C 11.794465 12.610678 12.625825 11.871950 11.049503 32 H 5.015813 5.263316 5.522356 5.419057 5.114827 33 H 4.315123 5.463079 6.371374 6.249214 5.255893 34 H 1.083455 2.129217 3.399102 3.863832 3.399712 35 H 3.400004 2.144701 1.089376 2.175051 3.388291 36 H 3.947443 4.863623 4.854314 3.899635 2.687713 37 H 7.294972 8.489240 9.166254 8.793330 7.690979 38 H 9.016863 10.113447 10.591148 10.078536 9.026023 39 H 11.078719 12.067803 12.376057 11.775406 10.810029 40 H 9.909673 10.613247 10.434874 9.566233 8.822328 41 H 7.502985 8.294224 8.211671 7.350235 6.485714 42 H 4.062440 5.021583 5.109819 4.182254 2.926739 43 H 4.460129 5.698395 6.168072 5.493029 4.181490 21 22 23 24 25 21 C 0.000000 22 C 1.384050 0.000000 23 C 3.798056 2.429456 0.000000 24 C 3.533204 2.226457 1.401135 0.000000 25 C 4.809946 3.607088 2.553374 1.471687 0.000000 26 C 6.029847 4.734288 3.021495 2.509335 1.401771 27 C 7.227401 5.991110 4.406483 3.778731 2.422400 28 C 7.420662 6.334918 5.219899 4.268026 2.796562 29 C 6.474007 5.549416 4.970882 3.758564 2.422668 30 C 5.107970 4.164743 3.794786 2.479464 1.402336 31 C 8.800319 7.748979 6.624668 5.698007 4.226564 32 H 6.612181 7.822705 9.868422 10.026685 11.370398 33 H 4.659937 5.286394 6.627938 7.229711 8.674691 34 H 3.876747 4.599203 6.247279 6.584567 7.953953 35 H 6.015878 7.072166 9.158870 8.894519 9.925251 36 H 1.085042 2.090109 4.464286 3.872880 4.928419 37 H 4.844360 3.492217 1.081491 2.236801 2.942426 38 H 6.214786 4.851180 2.716692 2.747935 2.167247 39 H 8.163512 6.880976 5.061178 4.655233 3.406113 40 H 6.953638 6.190206 5.916238 4.626638 3.406796 41 H 4.475361 3.773417 4.067888 2.668585 2.149013 42 H 2.700436 3.899405 6.110563 5.917970 7.111095 43 H 2.771056 3.490839 5.224070 5.394431 6.707716 26 27 28 29 30 26 C 0.000000 27 C 1.386035 0.000000 28 C 2.411211 1.401711 0.000000 29 C 2.791680 2.428892 1.402197 0.000000 30 C 2.417447 2.791108 2.410772 1.385363 0.000000 31 C 3.717766 2.451242 1.430002 2.453287 3.718383 32 H 12.508356 13.758190 13.977452 12.975027 11.646308 33 H 9.527432 10.878622 11.437288 10.744973 9.375946 34 H 8.961276 10.242059 10.620732 9.793173 8.447618 35 H 11.171750 12.195098 12.107079 10.971913 9.829117 36 H 6.257239 7.328076 7.315547 6.221070 4.922438 37 H 2.889525 4.223400 5.272110 5.308799 4.318535 38 H 1.084686 2.129673 3.386516 3.876240 3.408356 39 H 2.148120 1.084455 2.158262 3.410871 3.875549 40 H 3.876273 3.410808 2.158622 1.084606 2.148083 41 H 3.396355 3.875196 3.397210 2.146668 1.084153 42 H 8.315451 9.464823 9.574248 8.553656 7.267450 43 H 7.718061 8.967667 9.325599 8.514257 7.189532 31 32 33 34 35 31 C 0.000000 32 H 15.336961 0.000000 33 H 12.855783 4.164478 0.000000 34 H 12.007326 5.225036 3.854658 0.000000 35 H 13.312406 6.176590 7.358268 4.266659 0.000000 36 H 8.632397 6.801168 5.440469 4.512470 5.830857 37 H 6.604313 10.707694 7.238119 6.994956 10.083590 38 H 4.579016 12.509110 9.257179 8.876421 11.452459 39 H 2.672812 14.643395 11.596059 11.055531 13.162083 40 H 2.675669 13.316809 11.373838 10.309439 11.090702 41 H 4.597017 10.898264 8.947340 7.896053 8.969142 42 H 10.896846 4.585168 3.833820 4.529172 6.147909 43 H 10.699697 5.131884 2.765090 4.511867 7.251408 36 37 38 39 40 36 H 0.000000 37 H 5.542715 0.000000 38 H 6.614436 2.218320 0.000000 39 H 8.330014 4.666294 2.452140 0.000000 40 H 6.542918 6.333894 4.960796 4.305510 0.000000 41 H 4.111094 4.801417 4.302194 4.959648 2.479742 42 H 2.680093 7.085559 8.488777 10.398089 8.890177 43 H 3.317317 6.054687 7.680517 9.790027 9.045063 41 42 43 41 H 0.000000 42 H 6.527252 0.000000 43 H 6.676238 1.782348 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): 0.3150510 0.0583377 0.0552083 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 2801.3844062403 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-83015.chk" B after Tr= -0.000048 0.000028 -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= 37192323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 35. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 2719 2491. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 35. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2515 1730. Error on total polarization charges = 0.00821 SCF Done: E(RAPF) = -1753.54017657 A.U. after 5 cycles NFock= 5 Conv=0.56D-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 0.000000429 0.000000052 0.000000128 2 9 -0.000001141 -0.000000483 0.000000490 3 9 -0.000000700 0.000000096 -0.000000166 4 8 -0.000000205 0.000000032 -0.000000070 5 1 -0.000000155 -0.000000102 0.000000119 6 7 -0.000000909 0.000000261 -0.000000616 7 7 -0.000000982 0.000000221 -0.000000566 8 7 -0.000000672 0.000000255 -0.000000534 9 7 0.000000369 -0.000000060 0.000000060 10 7 0.000001690 -0.000000064 0.000000414 11 6 -0.000001115 0.000000210 -0.000000627 12 6 -0.000000631 0.000000254 -0.000000523 13 6 -0.000000423 0.000000236 -0.000000458 14 6 -0.000000365 0.000000068 -0.000000110 15 6 -0.000000589 -0.000000198 0.000000080 16 6 -0.000000719 -0.000000221 0.000000220 17 6 -0.000001029 -0.000000322 0.000000353 18 6 -0.000001279 -0.000000464 0.000000244 19 6 -0.000001114 0.000000167 0.000000108 20 6 -0.000000822 -0.000000259 -0.000000009 21 6 -0.000000148 0.000000018 -0.000000020 22 6 0.000000209 0.000000035 -0.000000013 23 6 0.000000784 0.000000012 0.000000066 24 6 0.000000697 0.000000056 0.000000064 25 6 0.000000899 -0.000000013 0.000000191 26 6 0.000001229 -0.000000013 0.000000238 27 6 0.000001427 -0.000000032 0.000000312 28 6 0.000001309 -0.000000051 0.000000320 29 6 0.000000991 -0.000000025 0.000000242 30 6 0.000000791 -0.000000032 0.000000177 31 6 0.000001507 -0.000000033 0.000000418 32 1 -0.000001375 0.000000241 -0.000000673 33 1 -0.000000399 0.000000239 -0.000000486 34 1 -0.000000621 -0.000000210 0.000000235 35 1 -0.000001399 -0.000000424 0.000000446 36 1 -0.000000226 0.000000008 -0.000000128 37 1 0.000001010 0.000000038 0.000000171 38 1 0.000001333 0.000000023 0.000000256 39 1 0.000001691 -0.000000014 0.000000360 40 1 0.000000878 -0.000000044 0.000000259 41 1 0.000000518 -0.000000035 0.000000161 42 1 -0.000000531 0.000000252 -0.000000552 43 1 -0.000000210 0.000000322 -0.000000583 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001691 RMS 0.000000584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000235 RMS 0.000000031 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 39 DE= -4.27D-11 DEPred=-1.80D-11 R= 2.37D+00 Trust test= 2.37D+00 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 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 --- 0.00064 0.00346 0.00462 0.00558 0.00904 Eigenvalues --- 0.01192 0.01478 0.01530 0.01712 0.01786 Eigenvalues --- 0.01811 0.01839 0.01941 0.02018 0.02062 Eigenvalues --- 0.02064 0.02124 0.02128 0.02133 0.02160 Eigenvalues --- 0.02170 0.02173 0.02201 0.02207 0.02219 Eigenvalues --- 0.02290 0.02331 0.02432 0.02477 0.02493 Eigenvalues --- 0.02513 0.03739 0.04528 0.04897 0.05506 Eigenvalues --- 0.05767 0.06208 0.06522 0.07188 0.07342 Eigenvalues --- 0.07783 0.08344 0.09454 0.12070 0.12763 Eigenvalues --- 0.15248 0.15664 0.15854 0.15954 0.15960 Eigenvalues --- 0.15994 0.16001 0.16005 0.16020 0.16092 Eigenvalues --- 0.16165 0.16570 0.18798 0.20740 0.22039 Eigenvalues --- 0.22666 0.22965 0.23278 0.23388 0.23703 Eigenvalues --- 0.23917 0.24122 0.24241 0.24751 0.24951 Eigenvalues --- 0.25084 0.25116 0.25428 0.25825 0.25967 Eigenvalues --- 0.27189 0.28014 0.31618 0.32976 0.34290 Eigenvalues --- 0.34440 0.34631 0.34964 0.35199 0.35315 Eigenvalues --- 0.35355 0.35371 0.35446 0.35529 0.35688 Eigenvalues --- 0.35821 0.35902 0.36266 0.36853 0.39569 Eigenvalues --- 0.39924 0.40666 0.41189 0.41675 0.42363 Eigenvalues --- 0.43175 0.43831 0.44676 0.45481 0.45559 Eigenvalues --- 0.46300 0.46533 0.46718 0.47059 0.48425 Eigenvalues --- 0.49388 0.50515 0.51449 0.51770 0.52138 Eigenvalues --- 0.53447 0.54179 0.54439 0.55464 0.56750 Eigenvalues --- 0.59858 0.65821 1.26266 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-7.93904326D-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: 0.76997 0.23003 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000763 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35230 -0.00000 -0.00000 -0.00000 -0.00000 3.35230 R2 3.19339 -0.00000 0.00000 -0.00000 -0.00000 3.19339 R3 2.54304 0.00000 0.00000 0.00000 0.00000 2.54305 R4 2.58660 0.00000 -0.00000 0.00000 0.00000 2.58660 R5 1.82708 -0.00000 0.00000 -0.00000 -0.00000 1.82708 R6 2.66304 -0.00000 -0.00000 0.00000 -0.00000 2.66304 R7 2.56909 -0.00000 -0.00000 0.00000 -0.00000 2.56909 R8 2.49445 0.00000 0.00000 -0.00000 0.00000 2.49445 R9 2.55544 -0.00000 -0.00000 -0.00000 -0.00000 2.55544 R10 2.49580 0.00000 0.00000 0.00000 0.00000 2.49580 R11 2.54688 0.00000 -0.00000 -0.00000 -0.00000 2.54688 R12 2.72366 0.00000 0.00000 0.00000 0.00000 2.72366 R13 2.53348 -0.00000 0.00000 -0.00000 -0.00000 2.53348 R14 2.53435 -0.00000 0.00000 -0.00000 -0.00000 2.53435 R15 2.19709 -0.00000 -0.00000 0.00000 -0.00000 2.19709 R16 2.04404 -0.00000 0.00000 -0.00000 -0.00000 2.04404 R17 2.04140 0.00000 0.00000 -0.00000 -0.00000 2.04140 R18 2.92738 0.00000 0.00000 0.00000 0.00000 2.92738 R19 2.05601 -0.00000 0.00000 -0.00000 -0.00000 2.05601 R20 2.06534 -0.00000 0.00000 -0.00000 -0.00000 2.06534 R21 2.96235 -0.00000 0.00000 -0.00000 -0.00000 2.96235 R22 2.79145 -0.00000 -0.00000 0.00000 -0.00000 2.79145 R23 2.64309 -0.00000 -0.00000 0.00000 0.00000 2.64309 R24 2.63805 0.00000 -0.00000 0.00000 0.00000 2.63805 R25 2.62223 0.00000 -0.00000 0.00000 0.00000 2.62223 R26 2.04743 -0.00000 0.00000 -0.00000 -0.00000 2.04743 R27 2.64128 0.00000 -0.00000 0.00000 0.00000 2.64128 R28 2.60673 0.00000 -0.00000 0.00000 0.00000 2.60673 R29 2.05862 0.00000 -0.00000 0.00000 0.00000 2.05862 R30 2.58296 0.00000 -0.00000 0.00000 0.00000 2.58296 R31 2.61547 -0.00000 0.00000 -0.00000 -0.00000 2.61547 R32 2.05043 -0.00000 0.00000 -0.00000 -0.00000 2.05043 R33 2.64776 -0.00000 0.00000 0.00000 0.00000 2.64776 R34 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04372 R35 2.78109 -0.00000 0.00000 -0.00000 -0.00000 2.78109 R36 2.64896 -0.00000 0.00000 -0.00000 -0.00000 2.64896 R37 2.65003 -0.00000 0.00000 -0.00000 -0.00000 2.65003 R38 2.61923 -0.00000 -0.00000 0.00000 0.00000 2.61923 R39 2.04976 -0.00000 -0.00000 -0.00000 -0.00000 2.04976 R40 2.64885 0.00000 -0.00000 0.00000 -0.00000 2.64885 R41 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 R42 2.64977 0.00000 -0.00000 0.00000 0.00000 2.64977 R43 2.70231 0.00000 0.00000 0.00000 0.00000 2.70231 R44 2.61796 0.00000 0.00000 -0.00000 -0.00000 2.61796 R45 2.04961 0.00000 0.00000 -0.00000 -0.00000 2.04961 R46 2.04875 -0.00000 -0.00000 -0.00000 -0.00000 2.04875 A1 1.55406 -0.00000 0.00000 -0.00000 -0.00000 1.55406 A2 1.90318 0.00000 0.00000 0.00000 0.00000 1.90318 A3 1.78730 -0.00000 0.00000 -0.00000 -0.00000 1.78730 A4 1.78511 0.00000 0.00000 -0.00000 -0.00000 1.78511 A5 1.91530 -0.00000 0.00000 0.00000 0.00000 1.91530 A6 2.11135 -0.00000 0.00000 -0.00000 -0.00000 2.11135 A7 2.25599 0.00000 -0.00000 0.00000 -0.00000 2.25599 A8 1.95899 -0.00000 0.00000 -0.00000 0.00000 1.95899 A9 2.01127 0.00000 -0.00000 0.00000 0.00000 2.01127 A10 2.15100 0.00000 0.00000 -0.00000 0.00000 2.15100 A11 2.12089 -0.00000 -0.00000 -0.00000 -0.00000 2.12089 A12 1.92579 0.00000 -0.00000 0.00000 0.00000 1.92579 A13 2.21563 -0.00000 -0.00000 0.00000 -0.00000 2.21563 A14 2.14177 -0.00000 0.00000 -0.00000 -0.00000 2.14177 A15 1.96121 0.00000 0.00000 -0.00000 -0.00000 1.96121 A16 1.87759 -0.00000 -0.00000 -0.00000 -0.00000 1.87759 A17 1.90844 -0.00000 0.00000 -0.00000 0.00000 1.90844 A18 1.92025 0.00000 -0.00000 0.00000 0.00000 1.92025 A19 1.88301 0.00000 0.00000 0.00000 0.00000 1.88301 A20 1.91322 0.00000 0.00000 0.00000 0.00000 1.91322 A21 1.83668 0.00000 0.00000 -0.00000 0.00000 1.83668 A22 1.95111 -0.00000 -0.00000 0.00000 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2.09790 -0.00000 0.00000 -0.00000 -0.00000 2.09790 A42 2.12628 0.00000 -0.00000 0.00000 0.00000 2.12628 A43 2.23152 0.00000 0.00000 -0.00000 -0.00000 2.23152 A44 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 A45 2.00945 0.00000 -0.00000 0.00000 0.00000 2.00945 A46 1.96576 0.00000 -0.00000 0.00000 0.00000 1.96576 A47 2.19048 0.00000 0.00000 -0.00000 0.00000 2.19048 A48 2.12573 -0.00000 -0.00000 -0.00000 -0.00000 2.12573 A49 1.94786 0.00000 -0.00000 0.00000 0.00000 1.94786 A50 2.09933 -0.00000 -0.00000 -0.00000 -0.00000 2.09933 A51 2.23596 -0.00000 0.00000 -0.00000 0.00000 2.23596 A52 1.99805 0.00000 -0.00000 -0.00000 -0.00000 1.99805 A53 2.09594 0.00000 -0.00000 0.00000 0.00000 2.09594 A54 2.18914 -0.00000 0.00000 -0.00000 0.00000 2.18914 A55 2.12346 -0.00000 0.00000 -0.00000 0.00000 2.12346 A56 2.08089 0.00000 -0.00000 -0.00000 -0.00000 2.08089 A57 2.07884 0.00000 -0.00000 0.00000 -0.00000 2.07884 A58 2.10604 0.00000 0.00000 -0.00000 0.00000 2.10604 A59 2.10773 -0.00000 0.00000 0.00000 0.00000 2.10773 A60 2.06940 -0.00000 -0.00000 -0.00000 -0.00000 2.06940 A61 2.09001 -0.00000 0.00000 -0.00000 -0.00000 2.09001 A62 2.09985 0.00000 -0.00000 0.00000 -0.00000 2.09985 A63 2.09332 0.00000 -0.00000 0.00000 0.00000 2.09332 A64 2.09530 -0.00000 -0.00000 0.00000 -0.00000 2.09530 A65 2.09279 0.00000 0.00000 -0.00000 0.00000 2.09279 A66 2.09509 0.00000 0.00000 -0.00000 0.00000 2.09509 A67 2.08961 -0.00000 0.00000 -0.00000 -0.00000 2.08961 A68 2.09299 -0.00000 -0.00000 0.00000 0.00000 2.09299 A69 2.10059 0.00000 -0.00000 0.00000 0.00000 2.10059 A70 2.10656 0.00000 0.00000 -0.00000 0.00000 2.10656 A71 2.07776 0.00000 -0.00000 0.00000 0.00000 2.07776 A72 2.09887 -0.00000 -0.00000 -0.00000 -0.00000 2.09887 A73 3.14103 0.00000 0.00000 -0.00000 -0.00000 3.14103 A74 3.14140 -0.00000 -0.00000 0.00000 -0.00000 3.14140 D1 -0.00587 0.00000 0.00000 -0.00000 0.00000 -0.00587 D2 3.08322 0.00000 0.00000 -0.00000 0.00000 3.08322 D3 0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00002 D4 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0.00000 0.00000 -2.40829 D23 -1.31783 -0.00000 0.00000 0.00000 0.00000 -1.31783 D24 2.84917 -0.00000 0.00000 0.00000 0.00000 2.84917 D25 0.77256 0.00000 0.00000 0.00000 0.00000 0.77256 D26 0.01030 -0.00000 -0.00000 0.00000 -0.00000 0.01029 D27 -3.08101 -0.00000 -0.00000 0.00000 -0.00000 -3.08101 D28 -0.01048 0.00000 0.00000 0.00000 0.00000 -0.01048 D29 3.14124 0.00000 -0.00000 -0.00000 -0.00000 3.14124 D30 1.13830 -0.00000 0.00000 0.00000 0.00000 1.13830 D31 -0.97254 0.00000 0.00000 0.00000 0.00000 -0.97254 D32 -3.02177 0.00000 0.00000 -0.00000 0.00000 -3.02177 D33 -3.05331 -0.00000 0.00000 0.00000 0.00000 -3.05331 D34 1.11904 0.00000 0.00000 -0.00000 0.00000 1.11904 D35 -0.93020 0.00000 0.00000 -0.00000 0.00000 -0.93020 D36 -0.96681 -0.00000 0.00000 0.00000 0.00000 -0.96681 D37 -3.07764 0.00000 0.00000 0.00000 0.00000 -3.07764 D38 1.15631 0.00000 0.00000 -0.00000 0.00000 1.15631 D39 -0.04753 -0.00000 -0.00000 -0.00000 -0.00000 -0.04753 D40 -3.13099 -0.00000 -0.00000 -0.00000 -0.00000 -3.13099 D41 1.99401 -0.00000 0.00000 -0.00000 -0.00000 1.99401 D42 -1.08944 -0.00000 -0.00000 -0.00000 -0.00000 -1.08944 D43 -2.18343 -0.00000 -0.00000 -0.00000 -0.00000 -2.18343 D44 1.01629 -0.00000 -0.00000 -0.00000 -0.00000 1.01629 D45 0.10671 -0.00000 -0.00000 0.00000 -0.00000 0.10671 D46 -3.02533 -0.00000 -0.00000 -0.00000 -0.00000 -3.02533 D47 -1.94464 -0.00000 -0.00000 0.00000 -0.00000 -1.94464 D48 1.20651 -0.00000 -0.00000 0.00000 -0.00000 1.20650 D49 2.23879 -0.00000 -0.00000 0.00000 -0.00000 2.23879 D50 -0.89325 -0.00000 -0.00000 -0.00000 -0.00000 -0.89325 D51 -3.10837 -0.00000 -0.00000 0.00000 -0.00000 -3.10837 D52 -0.03198 -0.00000 -0.00000 0.00000 0.00000 -0.03198 D53 -0.02292 -0.00000 -0.00000 -0.00000 -0.00000 -0.02292 D54 3.05347 0.00000 -0.00000 0.00000 0.00000 3.05347 D55 0.05954 -0.00000 0.00000 -0.00000 -0.00000 0.05954 D56 -3.12445 0.00000 0.00000 0.00000 0.00000 -3.12445 D57 -3.02482 -0.00000 0.00000 -0.00000 -0.00000 -3.02482 D58 0.07438 0.00000 -0.00000 0.00000 0.00000 0.07438 D59 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D60 -0.05975 -0.00000 0.00000 0.00000 0.00000 -0.05975 D61 0.06246 -0.00000 0.00000 -0.00000 -0.00000 0.06246 D62 -3.13865 -0.00000 0.00000 -0.00000 -0.00000 -3.13865 D63 -3.11027 0.00000 -0.00000 0.00000 0.00000 -3.11027 D64 0.09459 -0.00000 0.00000 -0.00000 -0.00000 0.09459 D65 0.09164 0.00000 -0.00000 -0.00000 -0.00000 0.09164 D66 -2.98669 -0.00000 0.00000 -0.00000 -0.00000 -2.98669 D67 -0.04002 0.00000 0.00000 0.00000 0.00000 -0.04002 D68 3.03529 0.00000 -0.00000 0.00000 0.00000 3.03529 D69 3.05567 0.00000 -0.00000 0.00000 0.00000 3.05567 D70 -0.04259 -0.00000 0.00000 -0.00000 -0.00000 -0.04259 D71 0.07943 -0.00000 0.00000 -0.00000 -0.00000 0.07943 D72 -3.11918 -0.00000 0.00000 -0.00000 0.00000 -3.11918 D73 -3.07156 -0.00000 -0.00000 -0.00000 -0.00000 -3.07156 D74 0.01301 -0.00000 0.00000 -0.00000 0.00000 0.01301 D75 0.00590 0.00000 -0.00000 -0.00000 -0.00000 0.00590 D76 3.13674 0.00000 0.00000 0.00000 0.00000 3.13674 D77 -3.12698 -0.00000 -0.00000 -0.00000 -0.00000 -3.12698 D78 0.00386 -0.00000 -0.00000 -0.00000 -0.00000 0.00386 D79 -3.07756 -0.00000 -0.00001 0.00000 -0.00001 -3.07757 D80 0.06393 -0.00000 -0.00001 0.00000 -0.00001 0.06392 D81 0.07535 -0.00000 -0.00001 -0.00000 -0.00001 0.07534 D82 -3.06634 -0.00000 -0.00001 -0.00000 -0.00001 -3.06635 D83 -3.13895 0.00000 -0.00000 -0.00000 -0.00000 -3.13895 D84 0.00829 -0.00000 -0.00000 0.00000 -0.00000 0.00829 D85 0.00274 0.00000 -0.00000 -0.00000 -0.00000 0.00274 D86 -3.13321 -0.00000 -0.00000 0.00000 -0.00000 -3.13321 D87 3.13923 0.00000 0.00000 0.00000 0.00000 3.13923 D88 -0.00124 -0.00000 -0.00000 0.00000 0.00000 -0.00124 D89 -0.00245 0.00000 0.00000 -0.00000 0.00000 -0.00245 D90 3.14026 -0.00000 0.00000 0.00000 0.00000 3.14026 D91 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D92 -3.14069 -0.00000 -0.00000 0.00000 -0.00000 -3.14069 D93 3.13505 -0.00000 0.00000 -0.00000 0.00000 3.13505 D94 -0.00463 0.00000 0.00000 -0.00000 0.00000 -0.00463 D95 -0.00102 0.00000 0.00000 -0.00000 0.00000 -0.00102 D96 3.14135 0.00000 -0.00000 -0.00000 -0.00000 3.14135 D97 3.13866 0.00000 0.00000 -0.00000 0.00000 3.13866 D98 -0.00215 0.00000 0.00000 -0.00000 0.00000 -0.00215 D99 0.00130 0.00000 -0.00000 -0.00000 -0.00000 0.00130 D100 -3.14099 0.00000 -0.00000 -0.00000 -0.00000 -3.14099 D101 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D102 -0.00018 0.00000 0.00000 -0.00000 0.00000 -0.00018 D103 0.00045 -0.00000 -0.00000 0.00000 -0.00000 0.00045 D104 3.14091 -0.00000 -0.00000 -0.00000 -0.00000 3.14091 D105 -3.14044 -0.00000 -0.00000 0.00000 -0.00000 -3.14044 D106 0.00003 0.00000 -0.00000 -0.00000 -0.00000 0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000047 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.818244D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188320 5.347828 7.722859 2 9 0 -0.344101 7.422891 1.453292 3 9 0 2.950005 10.166724 4.809989 4 8 0 2.719535 5.927453 5.037976 5 1 0 1.771475 5.742802 4.994545 6 7 0 5.179233 6.080586 1.628694 7 7 0 4.919253 8.144674 2.520667 8 7 0 4.750546 7.192490 3.465946 9 7 0 1.879737 7.719598 8.749509 10 7 0 -0.096613 9.160466 15.950376 11 6 0 5.173790 7.427125 1.441483 12 6 0 4.904925 5.972074 2.915318 13 6 0 4.413378 7.545213 4.822133 14 6 0 2.912833 7.320034 5.134175 15 6 0 2.012011 8.104085 4.118706 16 6 0 1.196084 7.402873 3.224933 17 6 0 0.435477 8.112351 2.306445 18 6 0 0.408429 9.509757 2.296069 19 6 0 1.248396 10.183498 3.158241 20 6 0 2.047283 9.496756 4.029118 21 6 0 2.560832 7.839702 6.471363 22 6 0 2.201602 7.117190 7.595873 23 6 0 1.753347 5.496160 9.349037 24 6 0 1.635895 6.839036 9.731223 25 6 0 1.266572 7.314691 11.074061 26 6 0 1.078553 6.427622 12.143042 27 6 0 0.727799 6.898029 13.398742 28 6 0 0.560136 8.274458 13.603994 29 6 0 0.748134 9.170791 12.542203 30 6 0 1.098295 8.689878 11.291067 31 6 0 0.197997 8.763488 14.898062 32 1 0 5.368836 7.893637 0.485285 33 1 0 4.809626 5.058645 3.484115 34 1 0 1.179780 6.320353 3.182983 35 1 0 -0.313684 10.013204 1.654327 36 1 0 2.573272 8.916984 6.600304 37 1 0 1.594813 4.613720 9.953843 38 1 0 1.209312 5.359452 12.007185 39 1 0 0.584599 6.206682 14.221891 40 1 0 0.618383 10.235449 12.703567 41 1 0 1.245185 9.375151 10.463895 42 1 0 4.669887 8.593172 4.962547 43 1 0 4.995836 6.929227 5.511915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072942 0.000000 3 F 5.682142 5.444922 0.000000 4 O 2.797634 4.946934 4.251649 0.000000 5 H 2.788093 4.454081 4.581930 0.966850 0.000000 6 N 6.827982 5.686806 5.637963 4.206752 4.801652 7 N 6.507161 5.418778 3.634230 4.011442 4.668787 8 N 5.299914 5.482635 3.727529 2.862971 3.648708 9 N 2.602791 7.633366 4.759592 4.206248 4.244902 10 N 9.351425 14.602940 11.593216 11.724485 11.627571 11 C 7.258939 5.517906 4.878264 4.605122 5.199706 12 C 5.557164 5.638676 5.000658 3.046899 3.767527 13 C 4.265395 5.830751 3.002321 2.352199 3.202821 14 C 3.334037 4.916004 2.865331 1.409220 1.951885 15 C 4.540700 3.622115 2.369006 2.466450 2.529943 16 C 5.043717 2.347612 3.636965 2.790142 2.493680 17 C 6.328712 1.345721 4.100126 4.177554 3.824335 18 C 7.066804 2.373096 3.634695 5.068744 4.830075 19 C 6.715869 3.614394 2.371503 4.879710 4.833778 20 C 5.556727 4.080994 1.368768 3.769568 3.885910 21 C 2.813262 5.813209 2.885594 2.395096 2.683480 22 C 1.773963 6.656227 4.197727 2.868200 2.973359 23 C 1.689869 8.393710 6.621867 4.439007 4.361508 24 C 2.561718 8.531436 6.084319 4.902227 4.863767 25 C 3.993586 9.755264 7.085664 6.361593 6.299705 26 C 4.683540 10.829831 8.441379 7.309238 7.214577 27 C 6.062333 12.004924 9.454588 8.649361 8.547182 28 C 6.767857 12.214023 9.307344 9.140465 9.055342 29 C 6.317851 11.278832 8.101064 8.409464 8.352572 30 C 5.008947 10.023351 6.900309 7.025707 6.984598 31 C 8.192170 13.522311 10.550442 10.565157 10.472823 32 H 8.305379 5.813458 5.451673 5.622426 6.156341 33 H 4.992177 6.022857 5.595410 2.745504 3.461190 34 H 4.751151 2.555315 4.536014 2.442583 1.991338 35 H 8.053126 2.598281 4.542404 6.110880 5.808725 36 H 3.761275 6.102058 2.215628 3.376323 3.646474 37 H 2.422489 9.160250 7.689709 5.211204 5.089270 38 H 4.394774 10.865336 8.828335 7.153550 7.045573 39 H 6.748849 12.859968 10.481459 9.432933 9.314922 40 H 7.152691 11.636388 8.231023 9.040739 8.996806 41 H 4.962068 9.355646 5.958159 6.595524 6.586709 42 H 4.930492 6.230931 2.336093 3.303880 4.065271 43 H 3.907843 6.725404 3.893523 2.531742 3.474447 6 7 8 9 10 6 N 0.000000 7 N 2.263551 0.000000 8 N 2.189885 1.352282 0.000000 9 N 8.017420 6.943905 6.036176 0.000000 10 N 15.570189 14.371772 13.536206 7.604903 0.000000 11 C 1.359502 1.320721 2.081500 8.021445 15.533499 12 C 1.320008 2.208199 1.347753 6.800249 14.321102 13 C 3.595791 2.431462 1.441298 4.676968 12.115562 14 C 4.354445 3.396495 2.485245 3.781214 11.376913 15 C 4.508436 3.317745 2.959168 4.648620 12.064438 16 C 4.490200 3.861120 3.568830 5.575719 12.911123 17 C 5.204867 4.489007 4.561843 6.614621 13.694470 18 C 5.913135 4.718202 5.058884 6.856844 13.668108 19 C 5.884291 4.247175 4.615827 6.142612 12.903269 20 C 5.219326 3.514508 3.596448 5.046628 12.117169 21 C 5.779443 4.611199 3.774422 2.380811 9.932679 22 C 6.748930 5.847997 4.853770 1.340659 8.902498 23 C 8.466518 7.978986 6.817000 2.306314 7.773492 24 C 8.875892 8.029772 7.005689 1.341122 6.860647 25 C 10.297907 9.337639 8.368777 2.437922 5.389211 26 C 11.291037 10.501873 9.453070 3.718489 4.831692 27 C 12.610214 11.724117 10.720524 4.859763 3.508435 28 C 13.021403 11.910452 11.023167 5.061150 2.592651 29 C 12.177383 10.903317 10.114910 4.215568 3.511317 30 C 10.808510 9.582112 8.764338 2.830479 4.833055 31 C 14.425213 13.261715 12.405120 6.459308 1.162649 32 H 2.151857 2.099506 3.123817 8.972263 16.451293 33 H 2.150246 3.234783 2.134740 6.587055 14.010845 34 H 4.297549 4.213131 3.686605 5.782217 13.141603 35 H 6.755611 5.623663 6.073287 7.772601 14.323103 36 H 6.289125 4.769018 4.187912 2.556131 9.726840 37 H 9.181931 8.875339 7.661691 3.343363 7.713120 38 H 11.135231 10.560073 9.426194 4.078261 5.630445 39 H 13.405789 12.627893 11.576584 5.823510 3.489492 40 H 12.677422 11.249901 10.567308 4.853359 3.494077 41 H 10.217224 8.837858 8.125446 2.466300 5.652254 42 H 4.205603 2.495218 2.051398 4.784260 11.990568 43 H 3.979099 3.229666 2.077370 4.562540 11.826788 11 12 13 14 15 11 C 0.000000 12 C 2.088457 0.000000 13 C 3.467127 2.520382 0.000000 14 C 4.331209 3.272423 1.549100 0.000000 15 C 4.197933 3.789797 2.563925 1.567608 0.000000 16 C 4.359292 3.987298 3.594759 2.568909 1.398665 17 C 4.865112 4.992743 4.740679 3.842020 2.402044 18 C 5.270326 5.754750 5.126407 4.372845 2.805244 19 C 5.094465 5.582590 4.443670 3.856694 2.414448 20 C 4.555686 4.672264 3.167934 2.590067 1.395995 21 C 5.683086 4.650620 2.497721 1.477170 2.430247 22 C 6.841527 5.525110 3.573345 2.570400 3.619475 23 C 8.829353 7.179949 5.636243 4.736664 5.850175 24 C 9.032295 7.608859 5.684388 4.795287 5.765602 25 C 10.395459 9.033567 7.003009 6.163802 7.039588 26 C 11.501884 9.999976 8.121931 7.299671 8.250566 27 C 12.768039 11.322894 9.357379 8.558944 9.445784 28 C 13.035738 11.765456 9.617710 8.842168 9.597273 29 C 12.076952 10.963010 8.699195 7.936630 8.584320 30 C 10.733988 9.593229 7.358474 6.563256 7.254019 31 C 14.409160 13.173204 10.989903 10.236571 10.950798 32 H 1.081662 3.132520 4.454498 5.288965 4.951193 33 H 3.148755 1.080261 2.851372 3.381480 4.183786 34 H 4.495541 3.750953 3.826650 2.794635 2.179423 35 H 6.070048 6.719726 6.202507 5.456457 3.889313 36 H 5.966223 5.261960 2.903384 2.194330 2.670983 37 H 9.653217 7.895745 6.547702 5.682474 6.812160 38 H 11.472856 9.833357 8.165082 7.347390 8.390795 39 H 13.634112 12.106149 10.237513 9.447053 10.378439 40 H 12.468879 11.504808 9.151850 8.429700 8.954594 41 H 10.031584 9.052936 6.724255 5.950670 6.516523 42 H 3.743191 3.334149 1.087995 2.176597 2.831180 43 H 4.104631 2.768885 1.092930 2.152747 3.496361 16 17 18 19 20 16 C 0.000000 17 C 1.387625 0.000000 18 C 2.433546 1.397706 0.000000 19 C 2.781916 2.382444 1.379424 0.000000 20 C 2.399083 2.735342 2.385260 1.366844 0.000000 21 C 3.548615 4.683803 4.985479 4.265284 2.995684 22 C 4.494197 5.664591 6.085045 5.477538 4.290442 23 C 6.438225 7.627538 8.225699 7.781521 6.662785 24 C 6.545468 7.628215 7.995057 7.385098 6.304500 25 C 7.849940 8.842968 9.088887 8.419656 7.416343 26 C 8.972045 10.000524 10.339801 9.739717 8.728905 27 C 10.197085 11.162395 11.410191 10.767227 9.812455 28 C 10.434989 11.299399 11.376209 10.641047 9.766466 29 C 9.494088 10.295085 10.257366 9.451697 8.617810 30 C 8.168749 9.027529 9.058593 8.270205 7.368007 31 C 11.794464 12.610677 12.625824 11.871949 11.049502 32 H 5.015813 5.263316 5.522356 5.419057 5.114827 33 H 4.315121 5.463077 6.371372 6.249214 5.255892 34 H 1.083455 2.129217 3.399102 3.863833 3.399712 35 H 3.400005 2.144701 1.089376 2.175051 3.388291 36 H 3.947443 4.863623 4.854314 3.899635 2.687713 37 H 7.294970 8.489239 9.166253 8.793329 7.690978 38 H 9.016856 10.113438 10.591139 10.078530 9.026020 39 H 11.078713 12.067795 12.376049 11.775401 10.810026 40 H 9.909678 10.613253 10.434880 9.566236 8.822329 41 H 7.502991 8.294232 8.211679 7.350240 6.485716 42 H 4.062440 5.021583 5.109819 4.182255 2.926740 43 H 4.460128 5.698395 6.168072 5.493030 4.181491 21 22 23 24 25 21 C 0.000000 22 C 1.384049 0.000000 23 C 3.798056 2.429456 0.000000 24 C 3.533203 2.226457 1.401135 0.000000 25 C 4.809946 3.607087 2.553374 1.471687 0.000000 26 C 6.029847 4.734288 3.021495 2.509335 1.401771 27 C 7.227401 5.991110 4.406483 3.778731 2.422400 28 C 7.420661 6.334918 5.219900 4.268026 2.796562 29 C 6.474006 5.549415 4.970883 3.758564 2.422668 30 C 5.107969 4.164743 3.794787 2.479463 1.402336 31 C 8.800319 7.748979 6.624668 5.698007 4.226564 32 H 6.612181 7.822705 9.868422 10.026685 11.370398 33 H 4.659937 5.286394 6.627939 7.229711 8.674692 34 H 3.876747 4.599203 6.247278 6.584566 7.953952 35 H 6.015878 7.072166 9.158868 8.894517 9.925249 36 H 1.085042 2.090109 4.464286 3.872879 4.928419 37 H 4.844359 3.492216 1.081491 2.236801 2.942427 38 H 6.214786 4.851181 2.716692 2.747935 2.167247 39 H 8.163513 6.880976 5.061178 4.655233 3.406113 40 H 6.953637 6.190206 5.916238 4.626638 3.406796 41 H 4.475360 3.773416 4.067888 2.668584 2.149013 42 H 2.700436 3.899405 6.110563 5.917970 7.111095 43 H 2.771056 3.490839 5.224071 5.394432 6.707717 26 27 28 29 30 26 C 0.000000 27 C 1.386035 0.000000 28 C 2.411211 1.401711 0.000000 29 C 2.791680 2.428892 1.402197 0.000000 30 C 2.417447 2.791108 2.410772 1.385363 0.000000 31 C 3.717766 2.451242 1.430002 2.453288 3.718383 32 H 12.508358 13.758191 13.977451 12.975025 11.646306 33 H 9.527435 10.878625 11.437289 10.744972 9.375944 34 H 8.961272 10.242056 10.620731 9.793176 8.447621 35 H 11.171743 12.195092 12.107077 10.971916 9.829121 36 H 6.257239 7.328076 7.315547 6.221069 4.922437 37 H 2.889525 4.223400 5.272111 5.308800 4.318536 38 H 1.084686 2.129673 3.386516 3.876240 3.408356 39 H 2.148120 1.084455 2.158262 3.410871 3.875549 40 H 3.876272 3.410808 2.158622 1.084606 2.148083 41 H 3.396355 3.875196 3.397210 2.146668 1.084153 42 H 8.315455 9.464826 9.574248 8.553652 7.267446 43 H 7.718066 8.967672 9.325600 8.514254 7.189527 31 32 33 34 35 31 C 0.000000 32 H 15.336961 0.000000 33 H 12.855784 4.164478 0.000000 34 H 12.007325 5.225035 3.854656 0.000000 35 H 13.312404 6.176590 7.358267 4.266658 0.000000 36 H 8.632397 6.801168 5.440469 4.512471 5.830857 37 H 6.604314 10.707694 7.238119 6.994954 10.083588 38 H 4.579016 12.509114 9.257185 8.876415 11.452449 39 H 2.672812 14.643398 11.596064 11.055526 13.162074 40 H 2.675669 13.316805 11.373835 10.309444 11.090709 41 H 4.597017 10.898260 8.947336 7.896059 8.969151 42 H 10.896846 4.585167 3.833820 4.529172 6.147909 43 H 10.699697 5.131884 2.765091 4.511866 7.251408 36 37 38 39 40 36 H 0.000000 37 H 5.542714 0.000000 38 H 6.614437 2.218319 0.000000 39 H 8.330015 4.666293 2.452140 0.000000 40 H 6.542916 6.333895 4.960796 4.305510 0.000000 41 H 4.111091 4.801418 4.302194 4.959648 2.479742 42 H 2.680093 7.085559 8.488784 10.398094 8.890171 43 H 3.317317 6.054688 7.680526 9.790034 9.045057 41 42 43 41 H 0.000000 42 H 6.527244 0.000000 43 H 6.676230 1.782348 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): 0.3150511 0.0583377 0.0552083 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 2801.3844872611 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-83015.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= 37192323. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 35. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2082 654. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 35. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2529 1384. Error on total polarization charges = 0.00821 SCF Done: E(RAPF) = -1753.54017657 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 0.000000444 0.000000013 0.000000047 2 9 -0.000001107 -0.000000436 0.000000533 3 9 -0.000000809 0.000000011 -0.000000277 4 8 -0.000000168 0.000000001 -0.000000080 5 1 -0.000000178 -0.000000089 0.000000130 6 7 -0.000000914 0.000000238 -0.000000553 7 7 -0.000000973 0.000000256 -0.000000613 8 7 -0.000000669 0.000000208 -0.000000515 9 7 0.000000363 -0.000000028 0.000000064 10 7 0.000001686 -0.000000057 0.000000432 11 6 -0.000001122 0.000000258 -0.000000626 12 6 -0.000000629 0.000000218 -0.000000549 13 6 -0.000000431 0.000000235 -0.000000461 14 6 -0.000000343 0.000000045 -0.000000108 15 6 -0.000000635 -0.000000041 0.000000011 16 6 -0.000000759 -0.000000205 0.000000195 17 6 -0.000001045 -0.000000381 0.000000334 18 6 -0.000001206 -0.000000371 0.000000299 19 6 -0.000001071 -0.000000135 0.000000166 20 6 -0.000000779 -0.000000084 0.000000022 21 6 -0.000000121 0.000000034 -0.000000103 22 6 0.000000206 0.000000050 -0.000000004 23 6 0.000000766 0.000000028 0.000000146 24 6 0.000000679 0.000000013 0.000000147 25 6 0.000000902 -0.000000019 0.000000189 26 6 0.000001241 0.000000013 0.000000235 27 6 0.000001449 -0.000000049 0.000000300 28 6 0.000001312 -0.000000026 0.000000297 29 6 0.000000976 -0.000000029 0.000000227 30 6 0.000000768 -0.000000043 0.000000202 31 6 0.000001505 -0.000000035 0.000000418 32 1 -0.000001373 0.000000241 -0.000000679 33 1 -0.000000400 0.000000252 -0.000000492 34 1 -0.000000618 -0.000000222 0.000000232 35 1 -0.000001404 -0.000000421 0.000000446 36 1 -0.000000229 0.000000039 -0.000000121 37 1 0.000001003 0.000000006 0.000000189 38 1 0.000001341 0.000000009 0.000000260 39 1 0.000001696 -0.000000017 0.000000375 40 1 0.000000870 -0.000000048 0.000000261 41 1 0.000000513 -0.000000024 0.000000148 42 1 -0.000000530 0.000000270 -0.000000549 43 1 -0.000000206 0.000000317 -0.000000574 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001696 RMS 0.000000583 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 0.000000013 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 40 DE= 3.96D-11 DEPred=-1.82D-12 R=-2.18D+01 Trust test=-2.18D+01 RLast= 2.49D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 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 --- 0.00064 0.00322 0.00461 0.00554 0.00888 Eigenvalues --- 0.01192 0.01482 0.01529 0.01712 0.01786 Eigenvalues --- 0.01811 0.01856 0.01928 0.02020 0.02062 Eigenvalues --- 0.02064 0.02127 0.02131 0.02133 0.02168 Eigenvalues --- 0.02170 0.02177 0.02200 0.02207 0.02246 Eigenvalues --- 0.02290 0.02331 0.02432 0.02477 0.02494 Eigenvalues --- 0.02514 0.03747 0.04503 0.04898 0.05506 Eigenvalues --- 0.05771 0.06245 0.06518 0.07208 0.07344 Eigenvalues --- 0.07772 0.08343 0.09438 0.11864 0.12769 Eigenvalues --- 0.15293 0.15665 0.15849 0.15948 0.15958 Eigenvalues --- 0.15992 0.16002 0.16005 0.16019 0.16083 Eigenvalues --- 0.16180 0.16580 0.18768 0.20739 0.22039 Eigenvalues --- 0.22688 0.22965 0.23277 0.23398 0.23705 Eigenvalues --- 0.23913 0.24135 0.24258 0.24740 0.24957 Eigenvalues --- 0.25104 0.25109 0.25427 0.25822 0.25949 Eigenvalues --- 0.27282 0.28052 0.31654 0.32975 0.34287 Eigenvalues --- 0.34464 0.34628 0.34965 0.35200 0.35317 Eigenvalues --- 0.35356 0.35373 0.35447 0.35529 0.35681 Eigenvalues --- 0.35820 0.35904 0.36272 0.36828 0.39635 Eigenvalues --- 0.40135 0.40839 0.41276 0.41708 0.42367 Eigenvalues --- 0.43104 0.43818 0.44638 0.45481 0.45559 Eigenvalues --- 0.46372 0.46539 0.46717 0.47053 0.48512 Eigenvalues --- 0.49406 0.50576 0.51548 0.51833 0.52139 Eigenvalues --- 0.53463 0.54192 0.54497 0.55461 0.56749 Eigenvalues --- 0.59854 0.65934 1.26270 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-2.28821442D-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= 6.42662575D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003057 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35230 0.00000 0.00000 0.00000 0.00000 3.35230 R2 3.19339 0.00000 0.00000 -0.00000 -0.00000 3.19339 R3 2.54305 -0.00000 0.00000 -0.00000 -0.00000 2.54305 R4 2.58660 -0.00000 0.00000 0.00000 0.00000 2.58660 R5 1.82708 0.00000 0.00000 0.00000 0.00000 1.82708 R6 2.66304 0.00000 0.00000 0.00000 0.00000 2.66304 R7 2.56909 0.00000 0.00000 0.00000 0.00000 2.56909 R8 2.49445 -0.00000 0.00000 -0.00000 -0.00000 2.49445 R9 2.55544 0.00000 0.00000 0.00000 0.00000 2.55544 R10 2.49580 -0.00000 0.00000 -0.00000 -0.00000 2.49580 R11 2.54688 0.00000 0.00000 0.00000 0.00000 2.54688 R12 2.72366 0.00000 0.00000 -0.00000 -0.00000 2.72366 R13 2.53348 0.00000 0.00000 0.00000 0.00000 2.53348 R14 2.53435 -0.00000 0.00000 -0.00000 -0.00000 2.53435 R15 2.19709 0.00000 0.00000 -0.00000 -0.00000 2.19709 R16 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 R17 2.04140 -0.00000 0.00000 -0.00000 -0.00000 2.04140 R18 2.92738 0.00000 0.00000 0.00000 0.00000 2.92738 R19 2.05601 0.00000 0.00000 0.00000 0.00000 2.05601 R20 2.06534 0.00000 0.00000 -0.00000 -0.00000 2.06534 R21 2.96235 0.00000 0.00000 -0.00000 -0.00000 2.96235 R22 2.79145 -0.00000 0.00000 0.00000 0.00000 2.79145 R23 2.64309 0.00000 0.00000 0.00000 0.00000 2.64309 R24 2.63805 -0.00000 0.00000 -0.00000 -0.00000 2.63805 R25 2.62223 -0.00000 0.00000 0.00000 0.00000 2.62223 R26 2.04743 0.00000 0.00000 -0.00000 -0.00000 2.04743 R27 2.64128 0.00000 0.00000 -0.00000 -0.00000 2.64128 R28 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R29 2.05862 0.00000 0.00000 0.00000 0.00000 2.05862 R30 2.58296 0.00000 0.00000 -0.00000 -0.00000 2.58296 R31 2.61547 0.00000 0.00000 -0.00000 -0.00000 2.61547 R32 2.05043 -0.00000 0.00000 -0.00000 -0.00000 2.05043 R33 2.64776 -0.00000 0.00000 -0.00000 -0.00000 2.64776 R34 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04372 R35 2.78109 -0.00000 0.00000 -0.00000 -0.00000 2.78109 R36 2.64896 -0.00000 0.00000 -0.00000 -0.00000 2.64896 R37 2.65003 -0.00000 0.00000 -0.00000 -0.00000 2.65003 R38 2.61923 -0.00000 0.00000 0.00000 0.00000 2.61923 R39 2.04976 -0.00000 0.00000 0.00000 0.00000 2.04976 R40 2.64885 0.00000 0.00000 0.00000 0.00000 2.64885 R41 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 R42 2.64977 0.00000 0.00000 0.00000 0.00000 2.64977 R43 2.70231 0.00000 0.00000 0.00000 0.00000 2.70231 R44 2.61796 -0.00000 0.00000 0.00000 0.00000 2.61796 R45 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R46 2.04875 -0.00000 0.00000 0.00000 0.00000 2.04875 A1 1.55406 0.00000 0.00000 -0.00000 -0.00000 1.55406 A2 1.90318 -0.00000 0.00000 -0.00000 -0.00000 1.90318 A3 1.78730 0.00000 0.00000 0.00000 0.00000 1.78730 A4 1.78511 -0.00000 0.00000 0.00000 0.00000 1.78511 A5 1.91530 0.00000 0.00000 -0.00000 -0.00000 1.91530 A6 2.11135 0.00000 0.00000 0.00000 0.00000 2.11135 A7 2.25599 -0.00000 0.00000 0.00000 0.00000 2.25599 A8 1.95899 0.00000 0.00000 -0.00000 -0.00000 1.95899 A9 2.01127 -0.00000 0.00000 -0.00000 -0.00000 2.01127 A10 2.15100 0.00000 0.00000 0.00000 0.00000 2.15100 A11 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 A12 1.92579 -0.00000 0.00000 -0.00000 -0.00000 1.92579 A13 2.21563 0.00000 0.00000 0.00000 0.00000 2.21563 A14 2.14177 0.00000 0.00000 -0.00000 -0.00000 2.14177 A15 1.96121 -0.00000 0.00000 0.00000 0.00000 1.96121 A16 1.87759 0.00000 0.00000 0.00000 0.00000 1.87759 A17 1.90844 -0.00000 0.00000 -0.00000 -0.00000 1.90844 A18 1.92025 0.00000 0.00000 -0.00000 -0.00000 1.92025 A19 1.88301 0.00000 0.00000 -0.00000 -0.00000 1.88301 A20 1.91322 -0.00000 0.00000 0.00000 0.00000 1.91322 A21 1.83668 -0.00000 0.00000 -0.00000 -0.00000 1.83668 A22 1.95111 0.00000 0.00000 0.00000 0.00000 1.95111 A23 1.95709 -0.00000 0.00000 -0.00000 -0.00000 1.95709 A24 1.93205 -0.00000 0.00000 -0.00000 -0.00000 1.93205 A25 1.94124 0.00000 0.00000 -0.00000 -0.00000 1.94124 A26 1.84783 0.00000 0.00000 0.00000 0.00000 1.84783 A27 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A28 2.12471 -0.00000 0.00000 -0.00000 -0.00000 2.12471 A29 2.06449 0.00000 0.00000 -0.00000 -0.00000 2.06449 A30 2.07877 0.00000 0.00000 0.00000 0.00000 2.07877 A31 2.13463 0.00000 0.00000 -0.00000 -0.00000 2.13463 A32 2.06800 -0.00000 0.00000 0.00000 0.00000 2.06800 A33 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 A34 2.09014 0.00000 0.00000 -0.00000 -0.00000 2.09014 A35 2.12551 -0.00000 0.00000 -0.00000 -0.00000 2.12551 A36 2.06223 0.00000 0.00000 0.00000 0.00000 2.06223 A37 2.07059 0.00000 0.00000 0.00000 0.00000 2.07059 A38 2.14851 -0.00000 0.00000 -0.00000 -0.00000 2.14851 A39 2.10451 -0.00000 0.00000 -0.00000 -0.00000 2.10451 A40 2.05822 -0.00000 0.00000 -0.00000 -0.00000 2.05822 A41 2.09790 -0.00000 0.00000 -0.00000 -0.00000 2.09790 A42 2.12628 0.00000 0.00000 0.00000 0.00000 2.12628 A43 2.23152 -0.00000 0.00000 -0.00000 -0.00000 2.23152 A44 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 A45 2.00945 0.00000 0.00000 0.00000 0.00000 2.00945 A46 1.96576 -0.00000 0.00000 0.00000 0.00000 1.96576 A47 2.19048 -0.00000 0.00000 -0.00000 -0.00000 2.19048 A48 2.12573 0.00000 0.00000 0.00000 0.00000 2.12573 A49 1.94786 0.00000 0.00000 -0.00000 -0.00000 1.94786 A50 2.09933 -0.00000 0.00000 0.00000 0.00000 2.09933 A51 2.23596 -0.00000 0.00000 -0.00000 -0.00000 2.23596 A52 1.99805 -0.00000 0.00000 0.00000 0.00000 1.99805 A53 2.09594 0.00000 0.00000 0.00000 0.00000 2.09594 A54 2.18914 -0.00000 0.00000 -0.00000 -0.00000 2.18914 A55 2.12346 -0.00000 0.00000 -0.00000 -0.00000 2.12346 A56 2.08089 0.00000 0.00000 0.00000 0.00000 2.08089 A57 2.07884 0.00000 0.00000 0.00000 0.00000 2.07884 A58 2.10604 0.00000 0.00000 -0.00000 -0.00000 2.10604 A59 2.10773 0.00000 0.00000 -0.00000 -0.00000 2.10773 A60 2.06940 -0.00000 0.00000 0.00000 0.00000 2.06940 A61 2.09001 -0.00000 0.00000 -0.00000 -0.00000 2.09001 A62 2.09985 0.00000 0.00000 0.00000 0.00000 2.09986 A63 2.09332 -0.00000 0.00000 -0.00000 -0.00000 2.09332 A64 2.09530 -0.00000 0.00000 0.00000 0.00000 2.09530 A65 2.09279 0.00000 0.00000 -0.00000 -0.00000 2.09279 A66 2.09509 0.00000 0.00000 -0.00000 -0.00000 2.09509 A67 2.08961 -0.00000 0.00000 -0.00000 -0.00000 2.08961 A68 2.09299 -0.00000 0.00000 -0.00000 -0.00000 2.09299 A69 2.10059 0.00000 0.00000 0.00000 0.00000 2.10059 A70 2.10656 0.00000 0.00000 -0.00000 -0.00000 2.10656 A71 2.07776 -0.00000 0.00000 0.00000 0.00000 2.07776 A72 2.09887 -0.00000 0.00000 0.00000 0.00000 2.09887 A73 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 A74 3.14140 0.00000 0.00000 -0.00000 -0.00000 3.14140 D1 -0.00587 -0.00000 0.00000 -0.00000 -0.00000 -0.00587 D2 3.08322 -0.00000 0.00000 -0.00000 -0.00000 3.08322 D3 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00002 D4 3.13368 0.00000 0.00000 -0.00000 -0.00000 3.13367 D5 -2.88767 0.00000 0.00000 -0.00000 -0.00000 -2.88767 D6 -0.78937 -0.00000 0.00000 -0.00000 -0.00000 -0.78937 D7 1.28275 -0.00000 0.00000 -0.00000 -0.00000 1.28275 D8 0.00254 0.00000 0.00000 0.00000 0.00000 0.00254 D9 3.13691 -0.00000 0.00000 -0.00000 -0.00000 3.13691 D10 -0.00479 -0.00000 0.00000 0.00000 0.00000 -0.00479 D11 3.13760 -0.00000 0.00000 -0.00000 -0.00000 3.13760 D12 -0.00371 -0.00000 0.00000 0.00000 0.00000 -0.00371 D13 -3.11301 -0.00000 0.00000 -0.00000 -0.00000 -3.11301 D14 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D15 -3.13381 0.00000 0.00000 0.00000 0.00000 -3.13381 D16 0.00565 0.00000 0.00000 -0.00000 -0.00000 0.00565 D17 -3.13670 0.00000 0.00000 0.00000 0.00000 -3.13670 D18 3.11148 0.00000 0.00000 0.00000 0.00000 3.11148 D19 -0.03087 0.00000 0.00000 0.00000 0.00000 -0.03087 D20 1.78450 0.00000 0.00000 0.00000 0.00000 1.78450 D21 -0.33169 0.00000 0.00000 0.00000 0.00000 -0.33169 D22 -2.40829 0.00000 0.00000 0.00000 0.00000 -2.40829 D23 -1.31783 0.00000 0.00000 -0.00000 -0.00000 -1.31783 D24 2.84917 0.00000 0.00000 -0.00000 -0.00000 2.84917 D25 0.77256 0.00000 0.00000 -0.00000 -0.00000 0.77256 D26 0.01029 0.00000 0.00000 0.00000 0.00000 0.01030 D27 -3.08101 0.00000 0.00000 0.00000 0.00000 -3.08101 D28 -0.01048 -0.00000 0.00000 -0.00000 -0.00000 -0.01049 D29 3.14124 -0.00000 0.00000 0.00000 0.00000 3.14124 D30 1.13830 -0.00000 0.00000 -0.00000 -0.00000 1.13830 D31 -0.97254 -0.00000 0.00000 -0.00000 -0.00000 -0.97254 D32 -3.02177 -0.00000 0.00000 -0.00000 -0.00000 -3.02178 D33 -3.05331 0.00000 0.00000 -0.00000 -0.00000 -3.05331 D34 1.11904 -0.00000 0.00000 -0.00000 -0.00000 1.11904 D35 -0.93020 -0.00000 0.00000 -0.00000 -0.00000 -0.93020 D36 -0.96681 0.00000 0.00000 -0.00000 -0.00000 -0.96681 D37 -3.07764 -0.00000 0.00000 -0.00000 -0.00000 -3.07764 D38 1.15631 0.00000 0.00000 -0.00000 -0.00000 1.15630 D39 -0.04753 0.00000 0.00000 -0.00000 -0.00000 -0.04753 D40 -3.13099 0.00000 0.00000 -0.00000 -0.00000 -3.13099 D41 1.99401 -0.00000 0.00000 -0.00000 -0.00000 1.99401 D42 -1.08944 0.00000 0.00000 -0.00000 -0.00000 -1.08944 D43 -2.18343 0.00000 0.00000 -0.00000 -0.00000 -2.18343 D44 1.01629 0.00000 0.00000 -0.00000 -0.00000 1.01629 D45 0.10671 0.00000 0.00000 0.00000 0.00000 0.10671 D46 -3.02533 0.00000 0.00000 0.00000 0.00000 -3.02533 D47 -1.94464 0.00000 0.00000 0.00001 0.00001 -1.94464 D48 1.20650 0.00000 0.00000 0.00000 0.00000 1.20651 D49 2.23879 0.00000 0.00000 0.00000 0.00000 2.23879 D50 -0.89325 0.00000 0.00000 0.00000 0.00000 -0.89325 D51 -3.10837 0.00000 0.00000 0.00000 0.00000 -3.10837 D52 -0.03198 0.00000 0.00000 0.00000 0.00000 -0.03198 D53 -0.02292 0.00000 0.00000 0.00000 0.00000 -0.02292 D54 3.05347 -0.00000 0.00000 0.00000 0.00000 3.05347 D55 0.05954 0.00000 0.00000 -0.00000 -0.00000 0.05954 D56 -3.12445 -0.00000 0.00000 -0.00000 -0.00000 -3.12445 D57 -3.02482 0.00000 0.00000 -0.00000 -0.00000 -3.02482 D58 0.07438 0.00000 0.00000 -0.00000 -0.00000 0.07438 D59 3.14136 -0.00000 0.00000 0.00000 0.00000 3.14136 D60 -0.05975 0.00000 0.00000 0.00000 0.00000 -0.05974 D61 0.06246 0.00000 0.00000 -0.00000 -0.00000 0.06246 D62 -3.13865 0.00000 0.00000 0.00000 0.00000 -3.13865 D63 -3.11027 0.00000 0.00000 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-3.06635 0.00000 0.00000 0.00005 0.00005 -3.06630 D83 -3.13895 -0.00000 0.00000 0.00000 0.00000 -3.13895 D84 0.00829 0.00000 0.00000 0.00000 0.00000 0.00829 D85 0.00274 -0.00000 0.00000 0.00000 0.00000 0.00274 D86 -3.13321 0.00000 0.00000 0.00001 0.00001 -3.13320 D87 3.13923 -0.00000 0.00000 -0.00000 -0.00000 3.13923 D88 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00124 D89 -0.00245 -0.00000 0.00000 -0.00000 -0.00000 -0.00245 D90 3.14026 0.00000 0.00000 -0.00000 -0.00000 3.14026 D91 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00102 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13505 -0.00000 0.00000 -0.00000 -0.00000 3.13505 D94 -0.00463 -0.00000 0.00000 -0.00000 -0.00000 -0.00463 D95 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D96 3.14135 -0.00000 0.00000 0.00000 0.00000 3.14135 D97 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D98 -0.00215 -0.00000 0.00000 -0.00000 -0.00000 -0.00215 D99 0.00130 -0.00000 0.00000 0.00000 0.00000 0.00130 D100 -3.14099 -0.00000 0.00000 0.00000 0.00000 -3.14099 D101 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D102 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D103 0.00045 0.00000 0.00000 0.00000 0.00000 0.00045 D104 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 D105 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14043 D106 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 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 0.000031 0.000004 NO Predicted change in Energy=-3.245870D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188304 5.347829 7.722856 2 9 0 -0.344094 7.422915 1.453279 3 9 0 2.950016 10.166725 4.809992 4 8 0 2.719519 5.927454 5.037973 5 1 0 1.771458 5.742809 4.994542 6 7 0 5.179230 6.080571 1.628701 7 7 0 4.919260 8.144661 2.520673 8 7 0 4.750543 7.192478 3.465951 9 7 0 1.879732 7.719599 8.749509 10 7 0 -0.096605 9.160460 15.950381 11 6 0 5.173797 7.427110 1.441489 12 6 0 4.904917 5.972061 2.915324 13 6 0 4.413373 7.545203 4.822137 14 6 0 2.912826 7.320034 5.134174 15 6 0 2.012012 8.104091 4.118702 16 6 0 1.196084 7.402886 3.224926 17 6 0 0.435485 8.112369 2.306436 18 6 0 0.408447 9.509775 2.296060 19 6 0 1.248414 10.183510 3.158236 20 6 0 2.047293 9.496762 4.029116 21 6 0 2.560825 7.839703 6.471362 22 6 0 2.201592 7.117192 7.595872 23 6 0 1.753336 5.496161 9.349035 24 6 0 1.635890 6.839038 9.731222 25 6 0 1.266571 7.314691 11.074062 26 6 0 1.078607 6.427625 12.143054 27 6 0 0.727856 6.898031 13.398756 28 6 0 0.560139 8.274455 13.603997 29 6 0 0.748085 9.170785 12.542194 30 6 0 1.098244 8.689873 11.291057 31 6 0 0.198003 8.763483 14.898066 32 1 0 5.368848 7.893621 0.485292 33 1 0 4.809611 5.058633 3.484120 34 1 0 1.179773 6.320366 3.182975 35 1 0 -0.313661 10.013228 1.654316 36 1 0 2.573269 8.916985 6.600304 37 1 0 1.594796 4.613722 9.953840 38 1 0 1.209411 5.359459 12.007206 39 1 0 0.584699 6.206686 14.221915 40 1 0 0.618292 10.235439 12.703549 41 1 0 1.245092 9.375145 10.463876 42 1 0 4.669888 8.593162 4.962552 43 1 0 4.995825 6.929214 5.511921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072949 0.000000 3 F 5.682142 5.444922 0.000000 4 O 2.797633 4.946934 4.251649 0.000000 5 H 2.788094 4.454083 4.581930 0.966850 0.000000 6 N 6.827977 5.686807 5.637965 4.206751 4.801653 7 N 6.507157 5.418777 3.634233 4.011442 4.668787 8 N 5.299909 5.482634 3.727531 2.862970 3.648709 9 N 2.602791 7.633373 4.759593 4.206248 4.244903 10 N 9.351424 14.602954 11.593220 11.724485 11.627572 11 C 7.258935 5.517905 4.878268 4.605121 5.199707 12 C 5.557159 5.638676 5.000660 3.046899 3.767528 13 C 4.265390 5.830751 3.002322 2.352199 3.202821 14 C 3.334036 4.916004 2.865331 1.409220 1.951885 15 C 4.540703 3.622115 2.369006 2.466450 2.529944 16 C 5.043722 2.347612 3.636965 2.790142 2.493682 17 C 6.328717 1.345721 4.100126 4.177555 3.824337 18 C 7.066810 2.373096 3.634695 5.068744 4.830076 19 C 6.715873 3.614394 2.371503 4.879710 4.833779 20 C 5.556730 4.080994 1.368768 3.769568 3.885910 21 C 2.813262 5.813211 2.885594 2.395096 2.683480 22 C 1.773963 6.656232 4.197727 2.868200 2.973359 23 C 1.689869 8.393720 6.621867 4.439006 4.361510 24 C 2.561718 8.531447 6.084319 4.902227 4.863768 25 C 3.993585 9.755276 7.085666 6.361593 6.299706 26 C 4.683539 10.829865 8.441377 7.309237 7.214586 27 C 6.062332 12.004957 9.454587 8.649360 8.547190 28 C 6.767856 12.214036 9.307347 9.140465 9.055343 29 C 6.317850 11.278826 8.101070 8.409463 8.352566 30 C 5.008946 10.023342 6.900315 7.025706 6.984591 31 C 8.192169 13.522325 10.550446 10.565157 10.472823 32 H 8.305375 5.813457 5.451677 5.622425 6.156342 33 H 4.992170 6.022858 5.595411 2.745504 3.461190 34 H 4.751155 2.555315 4.536013 2.442583 1.991340 35 H 8.053133 2.598281 4.542404 6.110881 5.808727 36 H 3.761275 6.102058 2.215627 3.376323 3.646473 37 H 2.422490 9.160262 7.689710 5.211204 5.089272 38 H 4.394772 10.865385 8.828330 7.153549 7.045589 39 H 6.748848 12.860013 10.481457 9.432933 9.314934 40 H 7.152690 11.636368 8.231033 9.040738 8.996795 41 H 4.962067 9.355617 5.958169 6.595524 6.586695 42 H 4.930489 6.230930 2.336094 3.303880 4.065271 43 H 3.907836 6.725404 3.893522 2.531742 3.474447 6 7 8 9 10 6 N 0.000000 7 N 2.263551 0.000000 8 N 2.189885 1.352283 0.000000 9 N 8.017418 6.943904 6.036174 0.000000 10 N 15.570185 14.371772 13.536203 7.604903 0.000000 11 C 1.359502 1.320721 2.081500 8.021444 15.533499 12 C 1.320008 2.208199 1.347753 6.800246 14.321097 13 C 3.595791 2.431462 1.441298 4.676965 12.115559 14 C 4.354446 3.396495 2.485245 3.781214 11.376914 15 C 4.508437 3.317745 2.959168 4.648624 12.064444 16 C 4.490200 3.861119 3.568829 5.575724 12.911132 17 C 5.204868 4.489007 4.561842 6.614628 13.694483 18 C 5.913136 4.718201 5.058884 6.856851 13.668123 19 C 5.884293 4.247176 4.615828 6.142618 12.903282 20 C 5.219328 3.514509 3.596448 5.046632 12.117177 21 C 5.779443 4.611200 3.774422 2.380812 9.932680 22 C 6.748928 5.847996 4.853768 1.340659 8.902499 23 C 8.466513 7.978982 6.816995 2.306314 7.773490 24 C 8.875887 8.029769 7.005684 1.341122 6.860647 25 C 10.297903 9.337637 8.368773 2.437923 5.389211 26 C 11.291022 10.501860 9.453054 3.718488 4.831692 27 C 12.610200 11.724105 10.720509 4.859763 3.508435 28 C 13.021399 11.910451 11.023163 5.061150 2.592651 29 C 12.177388 10.903326 10.114917 4.215569 3.511317 30 C 10.808516 9.582122 8.764346 2.830481 4.833055 31 C 14.425210 13.261715 12.405117 6.459308 1.162649 32 H 2.151857 2.099506 3.123817 8.972263 16.451294 33 H 2.150246 3.234783 2.134740 6.587051 14.010838 34 H 4.297549 4.213129 3.686604 5.782222 13.141611 35 H 6.755612 5.623662 6.073287 7.772610 14.323122 36 H 6.289126 4.769020 4.187913 2.556131 9.726842 37 H 9.181925 8.875335 7.661686 3.343363 7.713116 38 H 11.135207 10.560050 9.426167 4.078258 5.630445 39 H 13.405770 12.627876 11.576563 5.823508 3.489492 40 H 12.677434 11.249918 10.567324 4.853362 3.494077 41 H 10.217239 8.837878 8.125465 2.466304 5.652254 42 H 4.205603 2.495218 2.051398 4.784258 11.990566 43 H 3.979099 3.229666 2.077370 4.562534 11.826781 11 12 13 14 15 11 C 0.000000 12 C 2.088457 0.000000 13 C 3.467127 2.520382 0.000000 14 C 4.331209 3.272423 1.549100 0.000000 15 C 4.197934 3.789798 2.563925 1.567608 0.000000 16 C 4.359292 3.987299 3.594758 2.568909 1.398665 17 C 4.865112 4.992743 4.740678 3.842020 2.402044 18 C 5.270327 5.754750 5.126407 4.372845 2.805244 19 C 5.094466 5.582591 4.443669 3.856694 2.414448 20 C 4.555688 4.672266 3.167934 2.590067 1.395995 21 C 5.683087 4.650619 2.497721 1.477170 2.430248 22 C 6.841526 5.525108 3.573342 2.570400 3.619478 23 C 8.829348 7.179943 5.636238 4.736663 5.850179 24 C 9.032291 7.608854 5.684382 4.795287 5.765606 25 C 10.395456 9.033561 7.003004 6.163802 7.039593 26 C 11.501871 9.999960 8.121913 7.299668 8.250576 27 C 12.768028 11.322879 9.357364 8.558942 9.445795 28 C 13.035736 11.765451 9.617706 8.842169 9.597279 29 C 12.076960 10.963015 8.699203 7.936633 8.584320 30 C 10.733996 9.593235 7.358483 6.563259 7.254018 31 C 14.409159 13.173199 10.989900 10.236571 10.950804 32 H 1.081662 3.132520 4.454498 5.288966 4.951194 33 H 3.148755 1.080261 2.851372 3.381480 4.183786 34 H 4.495540 3.750953 3.826650 2.794635 2.179423 35 H 6.070048 6.719726 6.202507 5.456457 3.889313 36 H 5.966225 5.261961 2.903385 2.194330 2.670983 37 H 9.653213 7.895739 6.547697 5.682474 6.812164 38 H 11.472834 9.833329 8.165052 7.347384 8.390809 39 H 13.634095 12.106128 10.237490 9.447050 10.378453 40 H 12.468894 11.504820 9.151867 8.429704 8.954591 41 H 10.031601 9.052952 6.724278 5.950676 6.516516 42 H 3.743191 3.334149 1.087995 2.176597 2.831179 43 H 4.104631 2.768885 1.092930 2.152747 3.496361 16 17 18 19 20 16 C 0.000000 17 C 1.387625 0.000000 18 C 2.433546 1.397706 0.000000 19 C 2.781916 2.382445 1.379424 0.000000 20 C 2.399083 2.735342 2.385260 1.366844 0.000000 21 C 3.548616 4.683805 4.985481 4.265285 2.995685 22 C 4.494200 5.664596 6.085050 5.477542 4.290445 23 C 6.438233 7.627547 8.225708 7.781528 6.662789 24 C 6.545475 7.628224 7.995067 7.385105 6.304504 25 C 7.849948 8.842979 9.088899 8.419665 7.416349 26 C 8.972065 10.000552 10.339828 9.739736 8.728915 27 C 10.197104 11.162422 11.410218 10.767247 9.812465 28 C 10.434997 11.299411 11.376223 10.641059 9.766474 29 C 9.494085 10.295081 10.257364 9.451698 8.617813 30 C 8.168744 9.027523 9.058588 8.270204 7.368009 31 C 11.794473 12.610690 12.625838 11.871961 11.049509 32 H 5.015813 5.263316 5.522357 5.419059 5.114830 33 H 4.315122 5.463078 6.371374 6.249215 5.255893 34 H 1.083455 2.129217 3.399102 3.863833 3.399712 35 H 3.400005 2.144701 1.089376 2.175052 3.388291 36 H 3.947443 4.863623 4.854314 3.899635 2.687713 37 H 7.294977 8.489248 9.166262 8.793336 7.690981 38 H 9.016885 10.113477 10.591177 10.078555 9.026032 39 H 11.078739 12.067831 12.376085 11.775425 10.810039 40 H 9.909667 10.613238 10.434867 9.566230 8.822329 41 H 7.502973 8.294209 8.211657 7.350227 6.485712 42 H 4.062439 5.021582 5.109818 4.182254 2.926739 43 H 4.460128 5.698395 6.168071 5.493029 4.181490 21 22 23 24 25 21 C 0.000000 22 C 1.384049 0.000000 23 C 3.798056 2.429456 0.000000 24 C 3.533203 2.226457 1.401135 0.000000 25 C 4.809946 3.607087 2.553373 1.471687 0.000000 26 C 6.029845 4.734286 3.021495 2.509334 1.401771 27 C 7.227400 5.991109 4.406483 3.778731 2.422400 28 C 7.420662 6.334918 5.219898 4.268026 2.796562 29 C 6.474010 5.549417 4.970881 3.758564 2.422668 30 C 5.107973 4.164744 3.794785 2.479463 1.402336 31 C 8.800320 7.748980 6.624666 5.698007 4.226563 32 H 6.612182 7.822704 9.868419 10.026682 11.370396 33 H 4.659936 5.286390 6.627931 7.229704 8.674684 34 H 3.876748 4.599206 6.247285 6.584573 7.953959 35 H 6.015880 7.072172 9.158879 8.894529 9.925263 36 H 1.085042 2.090109 4.464286 3.872879 4.928420 37 H 4.844359 3.492217 1.081491 2.236800 2.942425 38 H 6.214781 4.851177 2.716693 2.747934 2.167247 39 H 8.163510 6.880975 5.061178 4.655233 3.406113 40 H 6.953642 6.190208 5.916236 4.626638 3.406796 41 H 4.475366 3.773419 4.067886 2.668585 2.149013 42 H 2.700436 3.899403 6.110558 5.917965 7.111091 43 H 2.771055 3.490834 5.224061 5.394423 6.707708 26 27 28 29 30 26 C 0.000000 27 C 1.386035 0.000000 28 C 2.411211 1.401712 0.000000 29 C 2.791680 2.428892 1.402197 0.000000 30 C 2.417447 2.791108 2.410772 1.385363 0.000000 31 C 3.717766 2.451242 1.430003 2.453288 3.718383 32 H 12.508347 13.758182 13.977451 12.975033 11.646314 33 H 9.527416 10.878607 11.437281 10.744974 9.375948 34 H 8.961292 10.242075 10.620739 9.793171 8.447615 35 H 11.171776 12.195125 12.107094 10.971914 9.829116 36 H 6.257237 7.328074 7.315548 6.221074 4.922443 37 H 2.889525 4.223398 5.272107 5.308796 4.318532 38 H 1.084686 2.129673 3.386516 3.876240 3.408356 39 H 2.148121 1.084455 2.158262 3.410871 3.875549 40 H 3.876273 3.410808 2.158622 1.084606 2.148084 41 H 3.396355 3.875196 3.397210 2.146668 1.084153 42 H 8.315435 9.464810 9.574245 8.553664 7.267460 43 H 7.718038 8.967647 9.325592 8.514263 7.189539 31 32 33 34 35 31 C 0.000000 32 H 15.336961 0.000000 33 H 12.855777 4.164478 0.000000 34 H 12.007333 5.225034 3.854657 0.000000 35 H 13.312422 6.176590 7.358268 4.266659 0.000000 36 H 8.632399 6.801170 5.440469 4.512471 5.830858 37 H 6.604310 10.707690 7.238111 6.994961 10.083599 38 H 4.579017 12.509093 9.257155 8.876445 11.452495 39 H 2.672812 14.643383 11.596040 11.055552 13.162119 40 H 2.675669 13.316821 11.373845 10.309432 11.090693 41 H 4.597017 10.898276 8.947349 7.896041 8.969126 42 H 10.896844 4.585167 3.833820 4.529171 6.147908 43 H 10.699689 5.131884 2.765090 4.511866 7.251407 36 37 38 39 40 36 H 0.000000 37 H 5.542715 0.000000 38 H 6.614431 2.218323 0.000000 39 H 8.330012 4.666293 2.452141 0.000000 40 H 6.542925 6.333890 4.960796 4.305510 0.000000 41 H 4.111102 4.801414 4.302194 4.959648 2.479742 42 H 2.680094 7.085555 8.488751 10.398069 8.890194 43 H 3.317317 6.054680 7.680481 9.789999 9.045078 41 42 43 41 H 0.000000 42 H 6.527273 0.000000 43 H 6.676259 1.782348 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): 0.3150512 0.0583377 0.0552082 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 2801.3843243041 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-83015.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= 37192323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 374. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1925 43. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 374. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2768 92. Error on total polarization charges = 0.00821 SCF Done: E(RAPF) = -1753.54017657 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 0.000000464 0.000000025 0.000000050 2 9 -0.000001118 -0.000000447 0.000000526 3 9 -0.000000782 0.000000021 -0.000000254 4 8 -0.000000173 0.000000041 -0.000000072 5 1 -0.000000188 -0.000000103 0.000000123 6 7 -0.000000909 0.000000263 -0.000000609 7 7 -0.000000980 0.000000239 -0.000000583 8 7 -0.000000663 0.000000249 -0.000000525 9 7 0.000000373 0.000000033 0.000000039 10 7 0.000001688 -0.000000059 0.000000427 11 6 -0.000001121 0.000000203 -0.000000616 12 6 -0.000000633 0.000000253 -0.000000539 13 6 -0.000000443 0.000000230 -0.000000476 14 6 -0.000000331 0.000000044 -0.000000156 15 6 -0.000000668 -0.000000090 -0.000000008 16 6 -0.000000717 -0.000000208 0.000000234 17 6 -0.000001012 -0.000000302 0.000000351 18 6 -0.000001188 -0.000000312 0.000000330 19 6 -0.000001149 -0.000000254 0.000000080 20 6 -0.000000786 -0.000000068 0.000000041 21 6 -0.000000115 0.000000067 -0.000000120 22 6 0.000000178 -0.000000007 0.000000021 23 6 0.000000762 0.000000003 0.000000128 24 6 0.000000692 -0.000000016 0.000000152 25 6 0.000000894 0.000000001 0.000000182 26 6 0.000001227 -0.000000001 0.000000271 27 6 0.000001422 -0.000000009 0.000000314 28 6 0.000001305 -0.000000032 0.000000331 29 6 0.000000985 -0.000000048 0.000000273 30 6 0.000000779 -0.000000020 0.000000196 31 6 0.000001523 -0.000000057 0.000000360 32 1 -0.000001377 0.000000238 -0.000000669 33 1 -0.000000397 0.000000237 -0.000000487 34 1 -0.000000620 -0.000000216 0.000000228 35 1 -0.000001385 -0.000000440 0.000000467 36 1 -0.000000232 0.000000048 -0.000000109 37 1 0.000000996 0.000000001 0.000000194 38 1 0.000001332 -0.000000001 0.000000252 39 1 0.000001690 -0.000000015 0.000000358 40 1 0.000000884 -0.000000047 0.000000257 41 1 0.000000527 -0.000000023 0.000000150 42 1 -0.000000532 0.000000263 -0.000000547 43 1 -0.000000200 0.000000314 -0.000000569 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001690 RMS 0.000000583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000049 RMS 0.000000013 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 41 DE= -3.59D-11 DEPred=-3.25D-12 R= 1.11D+01 Trust test= 1.11D+01 RLast= 9.62D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 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 --- 0.00065 0.00330 0.00462 0.00559 0.00890 Eigenvalues --- 0.01192 0.01485 0.01529 0.01712 0.01786 Eigenvalues --- 0.01811 0.01847 0.01929 0.02019 0.02062 Eigenvalues --- 0.02064 0.02126 0.02129 0.02132 0.02165 Eigenvalues --- 0.02170 0.02174 0.02201 0.02207 0.02229 Eigenvalues --- 0.02290 0.02331 0.02434 0.02477 0.02494 Eigenvalues --- 0.02514 0.03758 0.04498 0.04897 0.05505 Eigenvalues --- 0.05768 0.06213 0.06521 0.07191 0.07348 Eigenvalues --- 0.07774 0.08345 0.09453 0.11857 0.12758 Eigenvalues --- 0.15262 0.15663 0.15851 0.15947 0.15959 Eigenvalues --- 0.15992 0.16002 0.16005 0.16019 0.16087 Eigenvalues --- 0.16173 0.16559 0.18771 0.20700 0.22039 Eigenvalues --- 0.22685 0.22966 0.23270 0.23385 0.23709 Eigenvalues --- 0.23917 0.24139 0.24278 0.24753 0.24957 Eigenvalues --- 0.25098 0.25119 0.25416 0.25819 0.25947 Eigenvalues --- 0.27302 0.28071 0.31638 0.32978 0.34290 Eigenvalues --- 0.34459 0.34625 0.34965 0.35200 0.35317 Eigenvalues --- 0.35355 0.35373 0.35447 0.35528 0.35692 Eigenvalues --- 0.35823 0.35904 0.36286 0.36837 0.39642 Eigenvalues --- 0.40236 0.40777 0.41219 0.41702 0.42367 Eigenvalues --- 0.43113 0.43846 0.44655 0.45484 0.45597 Eigenvalues --- 0.46344 0.46533 0.46716 0.47040 0.48550 Eigenvalues --- 0.49385 0.50512 0.51505 0.51857 0.52143 Eigenvalues --- 0.53464 0.54191 0.54478 0.55476 0.56758 Eigenvalues --- 0.59861 0.65940 1.26268 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-3.59924091D-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= 6.47606341D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003926 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35230 -0.00000 0.00000 -0.00000 -0.00000 3.35230 R2 3.19339 0.00000 0.00000 0.00000 0.00000 3.19339 R3 2.54305 0.00000 0.00000 0.00000 0.00000 2.54305 R4 2.58660 -0.00000 0.00000 -0.00000 -0.00000 2.58660 R5 1.82708 0.00000 0.00000 0.00000 0.00000 1.82708 R6 2.66304 -0.00000 0.00000 -0.00000 -0.00000 2.66304 R7 2.56909 -0.00000 0.00000 -0.00000 -0.00000 2.56909 R8 2.49445 0.00000 0.00000 0.00000 0.00000 2.49445 R9 2.55544 -0.00000 0.00000 -0.00000 -0.00000 2.55544 R10 2.49580 0.00000 0.00000 0.00000 0.00000 2.49580 R11 2.54688 0.00000 0.00000 -0.00000 -0.00000 2.54688 R12 2.72366 0.00000 0.00000 0.00000 0.00000 2.72366 R13 2.53348 0.00000 0.00000 -0.00000 -0.00000 2.53348 R14 2.53435 0.00000 0.00000 0.00000 0.00000 2.53435 R15 2.19709 -0.00000 0.00000 -0.00000 -0.00000 2.19709 R16 2.04404 -0.00000 0.00000 -0.00000 -0.00000 2.04404 R17 2.04140 0.00000 0.00000 0.00000 0.00000 2.04140 R18 2.92738 0.00000 0.00000 -0.00000 -0.00000 2.92738 R19 2.05601 0.00000 0.00000 0.00000 0.00000 2.05601 R20 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R21 2.96235 -0.00000 0.00000 0.00000 0.00000 2.96235 R22 2.79145 0.00000 0.00000 -0.00000 -0.00000 2.79145 R23 2.64309 -0.00000 0.00000 -0.00000 -0.00000 2.64309 R24 2.63805 -0.00000 0.00000 -0.00000 -0.00000 2.63805 R25 2.62223 -0.00000 0.00000 -0.00000 -0.00000 2.62223 R26 2.04743 0.00000 0.00000 0.00000 0.00000 2.04743 R27 2.64128 -0.00000 0.00000 -0.00000 -0.00000 2.64128 R28 2.60673 -0.00000 0.00000 -0.00000 -0.00000 2.60673 R29 2.05862 -0.00000 0.00000 -0.00000 -0.00000 2.05862 R30 2.58296 0.00000 0.00000 0.00000 0.00000 2.58296 R31 2.61547 0.00000 0.00000 0.00000 0.00000 2.61547 R32 2.05043 0.00000 0.00000 0.00000 0.00000 2.05043 R33 2.64776 0.00000 0.00000 0.00000 0.00000 2.64776 R34 2.04372 0.00000 0.00000 0.00000 0.00000 2.04372 R35 2.78109 0.00000 0.00000 0.00000 0.00000 2.78109 R36 2.64896 0.00000 0.00000 0.00000 0.00000 2.64896 R37 2.65003 0.00000 0.00000 0.00000 0.00000 2.65003 R38 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R39 2.04976 0.00000 0.00000 -0.00000 -0.00000 2.04976 R40 2.64885 -0.00000 0.00000 -0.00000 -0.00000 2.64885 R41 2.04932 -0.00000 0.00000 0.00000 0.00000 2.04932 R42 2.64977 -0.00000 0.00000 -0.00000 -0.00000 2.64977 R43 2.70231 -0.00000 0.00000 -0.00000 -0.00000 2.70231 R44 2.61796 0.00000 0.00000 -0.00000 -0.00000 2.61796 R45 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R46 2.04875 0.00000 0.00000 -0.00000 -0.00000 2.04875 A1 1.55406 0.00000 0.00000 0.00000 0.00000 1.55406 A2 1.90318 0.00000 0.00000 0.00000 0.00000 1.90318 A3 1.78730 -0.00000 0.00000 -0.00000 -0.00000 1.78730 A4 1.78511 -0.00000 0.00000 -0.00000 -0.00000 1.78511 A5 1.91530 -0.00000 0.00000 0.00000 0.00000 1.91530 A6 2.11135 -0.00000 0.00000 -0.00000 -0.00000 2.11135 A7 2.25599 0.00000 0.00000 -0.00000 -0.00000 2.25599 A8 1.95899 0.00000 0.00000 0.00000 0.00000 1.95899 A9 2.01127 0.00000 0.00000 0.00000 0.00000 2.01127 A10 2.15100 -0.00000 0.00000 0.00000 0.00000 2.15100 A11 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A12 1.92579 0.00000 0.00000 -0.00000 -0.00000 1.92579 A13 2.21563 -0.00000 0.00000 -0.00000 -0.00000 2.21563 A14 2.14177 -0.00000 0.00000 0.00000 0.00000 2.14177 A15 1.96121 0.00000 0.00000 -0.00000 -0.00000 1.96121 A16 1.87759 -0.00000 0.00000 -0.00000 -0.00000 1.87759 A17 1.90844 -0.00000 0.00000 0.00000 0.00000 1.90844 A18 1.92025 -0.00000 0.00000 -0.00000 -0.00000 1.92025 A19 1.88301 0.00000 0.00000 0.00000 0.00000 1.88301 A20 1.91322 0.00000 0.00000 0.00000 0.00000 1.91322 A21 1.83668 0.00000 0.00000 0.00000 0.00000 1.83668 A22 1.95111 -0.00000 0.00000 -0.00000 -0.00000 1.95111 A23 1.95709 0.00000 0.00000 0.00000 0.00000 1.95709 A24 1.93205 0.00000 0.00000 -0.00000 -0.00000 1.93205 A25 1.94124 -0.00000 0.00000 0.00000 0.00000 1.94124 A26 1.84783 0.00000 0.00000 -0.00000 -0.00000 1.84783 A27 2.09257 -0.00000 0.00000 -0.00000 -0.00000 2.09257 A28 2.12471 0.00000 0.00000 -0.00000 -0.00000 2.12471 A29 2.06449 0.00000 0.00000 0.00000 0.00000 2.06449 A30 2.07877 -0.00000 0.00000 -0.00000 -0.00000 2.07877 A31 2.13463 0.00000 0.00000 0.00000 0.00000 2.13463 A32 2.06800 -0.00000 0.00000 -0.00000 -0.00000 2.06800 A33 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 A34 2.09014 0.00000 0.00000 0.00000 0.00000 2.09014 A35 2.12551 0.00000 0.00000 0.00000 0.00000 2.12551 A36 2.06223 -0.00000 0.00000 -0.00000 -0.00000 2.06223 A37 2.07059 0.00000 0.00000 0.00000 0.00000 2.07059 A38 2.14851 0.00000 0.00000 -0.00000 -0.00000 2.14851 A39 2.10451 0.00000 0.00000 0.00000 0.00000 2.10451 A40 2.05822 0.00000 0.00000 0.00000 0.00000 2.05822 A41 2.09790 0.00000 0.00000 0.00000 0.00000 2.09790 A42 2.12628 -0.00000 0.00000 -0.00000 -0.00000 2.12628 A43 2.23152 0.00000 0.00000 0.00000 0.00000 2.23152 A44 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 A45 2.00945 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2.09332 A64 2.09530 0.00000 0.00000 -0.00000 -0.00000 2.09530 A65 2.09279 0.00000 0.00000 0.00000 0.00000 2.09279 A66 2.09509 -0.00000 0.00000 0.00000 0.00000 2.09509 A67 2.08961 0.00000 0.00000 0.00000 0.00000 2.08961 A68 2.09299 -0.00000 0.00000 -0.00000 -0.00000 2.09299 A69 2.10059 -0.00000 0.00000 -0.00000 -0.00000 2.10059 A70 2.10656 -0.00000 0.00000 0.00000 0.00000 2.10656 A71 2.07776 0.00000 0.00000 -0.00000 -0.00000 2.07776 A72 2.09887 -0.00000 0.00000 -0.00000 -0.00000 2.09887 A73 3.14103 0.00000 0.00000 0.00000 0.00000 3.14104 A74 3.14140 -0.00000 0.00000 0.00000 0.00000 3.14140 D1 -0.00587 0.00000 0.00000 0.00000 0.00000 -0.00587 D2 3.08322 0.00000 0.00000 0.00000 0.00000 3.08322 D3 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D4 3.13367 -0.00000 0.00000 0.00000 0.00000 3.13368 D5 -2.88767 0.00000 0.00000 0.00000 0.00000 -2.88766 D6 -0.78937 0.00000 0.00000 0.00000 0.00000 -0.78937 D7 1.28275 -0.00000 0.00000 0.00000 0.00000 1.28275 D8 0.00254 0.00000 0.00000 0.00000 0.00000 0.00254 D9 3.13691 0.00000 0.00000 -0.00000 -0.00000 3.13691 D10 -0.00479 -0.00000 0.00000 -0.00000 -0.00000 -0.00479 D11 3.13760 0.00000 0.00000 0.00000 0.00000 3.13760 D12 -0.00371 0.00000 0.00000 0.00000 0.00000 -0.00371 D13 -3.11301 0.00000 0.00000 0.00000 0.00000 -3.11300 D14 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D15 -3.13381 -0.00000 0.00000 0.00000 0.00000 -3.13381 D16 0.00565 -0.00000 0.00000 0.00000 0.00000 0.00565 D17 -3.13670 -0.00000 0.00000 -0.00000 -0.00000 -3.13670 D18 3.11148 -0.00000 0.00000 -0.00000 -0.00000 3.11148 D19 -0.03087 -0.00000 0.00000 -0.00000 -0.00000 -0.03087 D20 1.78450 -0.00000 0.00000 0.00000 0.00000 1.78451 D21 -0.33169 0.00000 0.00000 0.00000 0.00000 -0.33168 D22 -2.40829 0.00000 0.00000 0.00000 0.00000 -2.40829 D23 -1.31783 -0.00000 0.00000 0.00000 0.00000 -1.31783 D24 2.84917 0.00000 0.00000 0.00000 0.00000 2.84917 D25 0.77256 0.00000 0.00000 0.00000 0.00000 0.77256 D26 0.01030 -0.00000 0.00000 -0.00000 -0.00000 0.01029 D27 -3.08101 -0.00000 0.00000 -0.00000 -0.00000 -3.08101 D28 -0.01049 0.00000 0.00000 0.00000 0.00000 -0.01048 D29 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14124 D30 1.13830 -0.00000 0.00000 0.00000 0.00000 1.13830 D31 -0.97254 0.00000 0.00000 0.00000 0.00000 -0.97253 D32 -3.02178 0.00000 0.00000 0.00000 0.00000 -3.02177 D33 -3.05331 -0.00000 0.00000 0.00000 0.00000 -3.05331 D34 1.11904 0.00000 0.00000 0.00000 0.00000 1.11904 D35 -0.93020 0.00000 0.00000 0.00000 0.00000 -0.93020 D36 -0.96681 -0.00000 0.00000 0.00000 0.00000 -0.96681 D37 -3.07764 0.00000 0.00000 0.00000 0.00000 -3.07764 D38 1.15630 0.00000 0.00000 0.00000 0.00000 1.15631 D39 -0.04753 -0.00000 0.00000 0.00000 0.00000 -0.04753 D40 -3.13099 -0.00000 0.00000 -0.00000 -0.00000 -3.13099 D41 1.99401 -0.00000 0.00000 0.00000 0.00000 1.99401 D42 -1.08944 -0.00000 0.00000 0.00000 0.00000 -1.08944 D43 -2.18343 -0.00000 0.00000 0.00000 0.00000 -2.18343 D44 1.01629 -0.00000 0.00000 0.00000 0.00000 1.01629 D45 0.10671 -0.00000 0.00000 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0.00000 -3.11027 D64 0.09458 -0.00000 0.00000 0.00000 0.00000 0.09459 D65 0.09164 0.00000 0.00000 0.00000 0.00000 0.09164 D66 -2.98669 0.00000 0.00000 0.00000 0.00000 -2.98669 D67 -0.04002 -0.00000 0.00000 -0.00000 -0.00000 -0.04002 D68 3.03529 -0.00000 0.00000 -0.00000 -0.00000 3.03529 D69 3.05567 -0.00000 0.00000 -0.00000 -0.00000 3.05567 D70 -0.04259 0.00000 0.00000 -0.00000 -0.00000 -0.04259 D71 0.07943 -0.00000 0.00000 0.00000 0.00000 0.07943 D72 -3.11919 -0.00000 0.00000 0.00000 0.00000 -3.11918 D73 -3.07156 -0.00000 0.00000 -0.00000 -0.00000 -3.07156 D74 0.01300 -0.00000 0.00000 0.00000 0.00000 0.01301 D75 0.00590 0.00000 0.00000 -0.00000 -0.00000 0.00590 D76 3.13674 0.00000 0.00000 0.00000 0.00000 3.13674 D77 -3.12697 0.00000 0.00000 -0.00001 -0.00001 -3.12698 D78 0.00386 -0.00000 0.00000 -0.00000 -0.00000 0.00385 D79 -3.07753 -0.00000 0.00000 -0.00006 -0.00006 -3.07759 D80 0.06397 -0.00000 0.00000 -0.00006 -0.00006 0.06391 D81 0.07538 -0.00000 0.00000 -0.00006 -0.00006 0.07532 D82 -3.06630 -0.00000 0.00000 -0.00006 -0.00006 -3.06637 D83 -3.13895 0.00000 0.00000 -0.00000 -0.00000 -3.13895 D84 0.00829 -0.00000 0.00000 -0.00001 -0.00001 0.00829 D85 0.00274 0.00000 0.00000 -0.00000 -0.00000 0.00274 D86 -3.13320 -0.00000 0.00000 -0.00001 -0.00001 -3.13321 D87 3.13923 0.00000 0.00000 0.00000 0.00000 3.13923 D88 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D89 -0.00245 0.00000 0.00000 0.00000 0.00000 -0.00245 D90 3.14026 -0.00000 0.00000 0.00000 0.00000 3.14026 D91 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13505 -0.00000 0.00000 0.00001 0.00001 3.13505 D94 -0.00463 0.00000 0.00000 0.00000 0.00000 -0.00463 D95 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D96 3.14135 0.00000 0.00000 -0.00000 -0.00000 3.14135 D97 3.13866 0.00000 0.00000 0.00000 0.00000 3.13867 D98 -0.00215 0.00000 0.00000 0.00000 0.00000 -0.00215 D99 0.00130 0.00000 0.00000 -0.00000 -0.00000 0.00130 D100 -3.14099 0.00000 0.00000 -0.00000 -0.00000 -3.14099 D101 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D102 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D103 0.00045 -0.00000 0.00000 -0.00000 -0.00000 0.00045 D104 3.14091 0.00000 0.00000 -0.00000 -0.00000 3.14091 D105 -3.14043 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D106 0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000240 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-5.385350D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188324 5.347828 7.722861 2 9 0 -0.344101 7.422883 1.453294 3 9 0 2.950000 10.166725 4.809989 4 8 0 2.719539 5.927453 5.037977 5 1 0 1.771479 5.742800 4.994546 6 7 0 5.179233 6.080591 1.628693 7 7 0 4.919252 8.144678 2.520666 8 7 0 4.750546 7.192494 3.465945 9 7 0 1.879739 7.719597 8.749510 10 7 0 -0.096614 9.160468 15.950375 11 6 0 5.173789 7.427130 1.441481 12 6 0 4.904926 5.972078 2.915317 13 6 0 4.413379 7.545216 4.822132 14 6 0 2.912834 7.320034 5.134175 15 6 0 2.012010 8.104083 4.118706 16 6 0 1.196085 7.402869 3.224934 17 6 0 0.435475 8.112345 2.306446 18 6 0 0.408426 9.509751 2.296069 19 6 0 1.248391 10.183494 3.158241 20 6 0 2.047279 9.496754 4.029118 21 6 0 2.560833 7.839702 6.471364 22 6 0 2.201604 7.117190 7.595874 23 6 0 1.753349 5.496159 9.349038 24 6 0 1.635896 6.839036 9.731223 25 6 0 1.266572 7.314691 11.074062 26 6 0 1.078538 6.427621 12.143038 27 6 0 0.727784 6.898029 13.398738 28 6 0 0.560135 8.274459 13.603993 29 6 0 0.748150 9.170792 12.542206 30 6 0 1.098310 8.689879 11.291070 31 6 0 0.197996 8.763489 14.898061 32 1 0 5.368833 7.893643 0.485283 33 1 0 4.809629 5.058649 3.484113 34 1 0 1.179783 6.320349 3.182984 35 1 0 -0.313689 10.013197 1.654328 36 1 0 2.573272 8.916984 6.600305 37 1 0 1.594817 4.613720 9.953844 38 1 0 1.209284 5.359449 12.007179 39 1 0 0.584572 6.206680 14.221885 40 1 0 0.618409 10.235452 12.703572 41 1 0 1.245212 9.375153 10.463902 42 1 0 4.669885 8.593176 4.962546 43 1 0 4.995839 6.929231 5.511914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072941 0.000000 3 F 5.682142 5.444922 0.000000 4 O 2.797634 4.946934 4.251649 0.000000 5 H 2.788092 4.454080 4.581930 0.966850 0.000000 6 N 6.827984 5.686803 5.637962 4.206752 4.801652 7 N 6.507162 5.418778 3.634229 4.011443 4.668787 8 N 5.299916 5.482634 3.727528 2.862971 3.648709 9 N 2.602791 7.633366 4.759592 4.206248 4.244902 10 N 9.351426 14.602939 11.593214 11.724485 11.627571 11 C 7.258941 5.517904 4.878264 4.605122 5.199707 12 C 5.557166 5.638673 5.000658 3.046899 3.767526 13 C 4.265396 5.830751 3.002321 2.352199 3.202821 14 C 3.334037 4.916004 2.865332 1.409220 1.951885 15 C 4.540700 3.622115 2.369006 2.466450 2.529943 16 C 5.043717 2.347612 3.636965 2.790142 2.493680 17 C 6.328711 1.345721 4.100126 4.177554 3.824335 18 C 7.066803 2.373096 3.634695 5.068744 4.830074 19 C 6.715869 3.614394 2.371503 4.879710 4.833777 20 C 5.556727 4.080994 1.368768 3.769568 3.885909 21 C 2.813262 5.813210 2.885594 2.395096 2.683481 22 C 1.773963 6.656227 4.197727 2.868200 2.973359 23 C 1.689869 8.393708 6.621867 4.439007 4.361508 24 C 2.561718 8.531435 6.084318 4.902227 4.863767 25 C 3.993586 9.755263 7.085664 6.361593 6.299705 26 C 4.683540 10.829824 8.441379 7.309238 7.214575 27 C 6.062333 12.004918 9.454588 8.649361 8.547180 28 C 6.767857 12.214022 9.307343 9.140465 9.055343 29 C 6.317852 11.278837 8.101062 8.409464 8.352574 30 C 5.008947 10.023356 6.900307 7.025707 6.984600 31 C 8.192170 13.522310 10.550441 10.565157 10.472823 32 H 8.305380 5.813456 5.451673 5.622426 6.156341 33 H 4.992179 6.022854 5.595409 2.745504 3.461189 34 H 4.751150 2.555315 4.536014 2.442583 1.991338 35 H 8.053125 2.598281 4.542404 6.110880 5.808725 36 H 3.761275 6.102059 2.215628 3.376323 3.646474 37 H 2.422489 9.160249 7.689709 5.211204 5.089269 38 H 4.394774 10.865324 8.828337 7.153550 7.045569 39 H 6.748850 12.859958 10.481460 9.432933 9.314919 40 H 7.152691 11.636397 8.231021 9.040739 8.996809 41 H 4.962068 9.355658 5.958156 6.595525 6.586714 42 H 4.930494 6.230930 2.336093 3.303880 4.065271 43 H 3.907846 6.725403 3.893523 2.531742 3.474447 6 7 8 9 10 6 N 0.000000 7 N 2.263551 0.000000 8 N 2.189885 1.352282 0.000000 9 N 8.017421 6.943905 6.036177 0.000000 10 N 15.570189 14.371772 13.536206 7.604903 0.000000 11 C 1.359501 1.320721 2.081500 8.021445 15.533499 12 C 1.320008 2.208199 1.347753 6.800249 14.321103 13 C 3.595791 2.431462 1.441298 4.676968 12.115563 14 C 4.354445 3.396495 2.485245 3.781214 11.376913 15 C 4.508435 3.317745 2.959167 4.648620 12.064437 16 C 4.490197 3.861120 3.568829 5.575719 12.911122 17 C 5.204864 4.489007 4.561841 6.614621 13.694469 18 C 5.913132 4.718201 5.058883 6.856844 13.668106 19 C 5.884288 4.247175 4.615826 6.142611 12.903268 20 C 5.219324 3.514507 3.596447 5.046628 12.117167 21 C 5.779442 4.611199 3.774422 2.380811 9.932679 22 C 6.748931 5.847998 4.853771 1.340659 8.902498 23 C 8.466520 7.978988 6.817002 2.306314 7.773492 24 C 8.875893 8.029773 7.005690 1.341122 6.860648 25 C 10.297908 9.337640 8.368778 2.437922 5.389212 26 C 11.291041 10.501877 9.453075 3.718489 4.831692 27 C 12.610217 11.724120 10.720527 4.859763 3.508435 28 C 13.021403 11.910453 11.023167 5.061150 2.592651 29 C 12.177381 10.903314 10.114908 4.215567 3.511317 30 C 10.808508 9.582109 8.764335 2.830478 4.833055 31 C 14.425214 13.261715 12.405121 6.459308 1.162649 32 H 2.151857 2.099506 3.123817 8.972263 16.451293 33 H 2.150246 3.234783 2.134740 6.587056 14.010847 34 H 4.297547 4.213130 3.686604 5.782217 13.141603 35 H 6.755608 5.623662 6.073286 7.772601 14.323102 36 H 6.289124 4.769018 4.187911 2.556131 9.726839 37 H 9.181933 8.875340 7.661693 3.343363 7.713122 38 H 11.135238 10.560080 9.426201 4.078262 5.630445 39 H 13.405794 12.627898 11.576589 5.823510 3.489492 40 H 12.677418 11.249896 10.567304 4.853358 3.494077 41 H 10.217220 8.837852 8.125440 2.466299 5.652254 42 H 4.205603 2.495218 2.051398 4.784261 11.990568 43 H 3.979100 3.229666 2.077370 4.562541 11.826790 11 12 13 14 15 11 C 0.000000 12 C 2.088457 0.000000 13 C 3.467127 2.520382 0.000000 14 C 4.331209 3.272422 1.549100 0.000000 15 C 4.197933 3.789796 2.563925 1.567608 0.000000 16 C 4.359291 3.987296 3.594758 2.568909 1.398665 17 C 4.865110 4.992740 4.740678 3.842020 2.402044 18 C 5.270324 5.754747 5.126407 4.372845 2.805244 19 C 5.094463 5.582588 4.443669 3.856694 2.414448 20 C 4.555685 4.672263 3.167933 2.590067 1.395995 21 C 5.683086 4.650619 2.497721 1.477170 2.430247 22 C 6.841527 5.525111 3.573345 2.570400 3.619475 23 C 8.829354 7.179951 5.636245 4.736664 5.850174 24 C 9.032296 7.608861 5.684389 4.795287 5.765601 25 C 10.395460 9.033568 7.003010 6.163802 7.039588 26 C 11.501888 9.999981 8.121936 7.299672 8.250564 27 C 12.768042 11.322898 9.357384 8.558945 9.445782 28 C 13.035738 11.765457 9.617711 8.842168 9.597273 29 C 12.076950 10.963009 8.699192 7.936629 8.584321 30 C 10.733986 9.593227 7.358470 6.563256 7.254020 31 C 14.409161 13.173205 10.989904 10.236570 10.950797 32 H 1.081662 3.132520 4.454498 5.288965 4.951192 33 H 3.148755 1.080261 2.851373 3.381479 4.183784 34 H 4.495540 3.750951 3.826650 2.794635 2.179423 35 H 6.070046 6.719723 6.202507 5.456457 3.889313 36 H 5.966222 5.261960 2.903384 2.194330 2.670984 37 H 9.653219 7.895747 6.547704 5.682474 6.812160 38 H 11.472862 9.833364 8.165090 7.347391 8.390792 39 H 13.634116 12.106155 10.237519 9.447054 10.378437 40 H 12.468875 11.504805 9.151845 8.429698 8.954596 41 H 10.031579 9.052931 6.724248 5.950669 6.516526 42 H 3.743191 3.334149 1.087995 2.176597 2.831179 43 H 4.104631 2.768885 1.092930 2.152747 3.496361 16 17 18 19 20 16 C 0.000000 17 C 1.387625 0.000000 18 C 2.433546 1.397706 0.000000 19 C 2.781916 2.382444 1.379424 0.000000 20 C 2.399083 2.735342 2.385261 1.366844 0.000000 21 C 3.548615 4.683804 4.985480 4.265284 2.995684 22 C 4.494196 5.664591 6.085045 5.477538 4.290442 23 C 6.438225 7.627537 8.225698 7.781520 6.662785 24 C 6.545468 7.628214 7.995056 7.385097 6.304499 25 C 7.849940 8.842967 9.088886 8.419654 7.416342 26 C 8.972041 10.000519 10.339796 9.739713 8.728903 27 C 10.197081 11.162390 11.410186 10.767223 9.812453 28 C 10.434988 11.299398 11.376208 10.641046 9.766465 29 C 9.494091 10.295089 10.257369 9.451699 8.617810 30 C 8.168752 9.027534 9.058597 8.270207 7.368008 31 C 11.794464 12.610676 12.625822 11.871947 11.049500 32 H 5.015812 5.263315 5.522354 5.419056 5.114827 33 H 4.315118 5.463074 6.371370 6.249212 5.255891 34 H 1.083455 2.129217 3.399102 3.863833 3.399712 35 H 3.400005 2.144701 1.089376 2.175051 3.388291 36 H 3.947444 4.863624 4.854315 3.899636 2.687713 37 H 7.294969 8.489237 9.166251 8.793328 7.690977 38 H 9.016849 10.113429 10.591130 10.078524 9.026017 39 H 11.078707 12.067787 12.376041 11.775395 10.810023 40 H 9.909683 10.613260 10.434886 9.566239 8.822330 41 H 7.502998 8.294241 8.211688 7.350245 6.485718 42 H 4.062440 5.021582 5.109818 4.182254 2.926739 43 H 4.460128 5.698394 6.168071 5.493029 4.181491 21 22 23 24 25 21 C 0.000000 22 C 1.384049 0.000000 23 C 3.798056 2.429456 0.000000 24 C 3.533203 2.226457 1.401135 0.000000 25 C 4.809946 3.607088 2.553374 1.471687 0.000000 26 C 6.029848 4.734288 3.021495 2.509335 1.401771 27 C 7.227402 5.991111 4.406484 3.778732 2.422400 28 C 7.420661 6.334918 5.219900 4.268026 2.796562 29 C 6.474005 5.549415 4.970883 3.758564 2.422668 30 C 5.107969 4.164742 3.794787 2.479464 1.402336 31 C 8.800319 7.748979 6.624668 5.698007 4.226564 32 H 6.612181 7.822706 9.868424 10.026686 11.370399 33 H 4.659937 5.286395 6.627941 7.229713 8.674693 34 H 3.876748 4.599203 6.247278 6.584566 7.953952 35 H 6.015879 7.072166 9.158867 8.894517 9.925248 36 H 1.085042 2.090109 4.464286 3.872879 4.928419 37 H 4.844359 3.492216 1.081491 2.236801 2.942427 38 H 6.214788 4.851182 2.716692 2.747935 2.167247 39 H 8.163513 6.880977 5.061178 4.655234 3.406113 40 H 6.953636 6.190205 5.916239 4.626638 3.406796 41 H 4.475358 3.773416 4.067889 2.668585 2.149013 42 H 2.700436 3.899406 6.110565 5.917971 7.111096 43 H 2.771056 3.490840 5.224074 5.394434 6.707719 26 27 28 29 30 26 C 0.000000 27 C 1.386035 0.000000 28 C 2.411211 1.401712 0.000000 29 C 2.791680 2.428892 1.402197 0.000000 30 C 2.417447 2.791108 2.410772 1.385363 0.000000 31 C 3.717766 2.451242 1.430002 2.453288 3.718383 32 H 12.508362 13.758194 13.977452 12.975023 11.646304 33 H 9.527440 10.878629 11.437290 10.744970 9.375943 34 H 8.961268 10.242053 10.620732 9.793179 8.447625 35 H 11.171737 12.195086 12.107076 10.971920 9.829126 36 H 6.257240 7.328077 7.315546 6.221067 4.922435 37 H 2.889525 4.223400 5.272112 5.308801 4.318537 38 H 1.084686 2.129672 3.386516 3.876240 3.408356 39 H 2.148120 1.084455 2.158262 3.410871 3.875549 40 H 3.876272 3.410808 2.158622 1.084606 2.148083 41 H 3.396355 3.875196 3.397210 2.146668 1.084153 42 H 8.315460 9.464831 9.574249 8.553648 7.267442 43 H 7.718074 8.967679 9.325602 8.514251 7.189524 31 32 33 34 35 31 C 0.000000 32 H 15.336961 0.000000 33 H 12.855785 4.164478 0.000000 34 H 12.007326 5.225034 3.854653 0.000000 35 H 13.312403 6.176587 7.358264 4.266659 0.000000 36 H 8.632396 6.801167 5.440468 4.512472 5.830859 37 H 6.604315 10.707695 7.238121 6.994954 10.083587 38 H 4.579016 12.509120 9.257193 8.876408 11.452438 39 H 2.672812 14.643402 11.596070 11.055520 13.162065 40 H 2.675669 13.316801 11.373831 10.309450 11.090717 41 H 4.597017 10.898255 8.947331 7.896067 8.969162 42 H 10.896846 4.585167 3.833820 4.529172 6.147908 43 H 10.699699 5.131884 2.765091 4.511866 7.251407 36 37 38 39 40 36 H 0.000000 37 H 5.542714 0.000000 38 H 6.614439 2.218318 0.000000 39 H 8.330016 4.666293 2.452140 0.000000 40 H 6.542914 6.333897 4.960796 4.305510 0.000000 41 H 4.111088 4.801420 4.302194 4.959648 2.479742 42 H 2.680092 7.085561 8.488793 10.398101 8.890164 43 H 3.317316 6.054691 7.680539 9.790044 9.045050 41 42 43 41 H 0.000000 42 H 6.527235 0.000000 43 H 6.676221 1.782348 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): 0.3150512 0.0583377 0.0552083 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 2801.3845209598 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-83015.chk" B after Tr= 0.000055 -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= 37192323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 35. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3196 1092. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 35. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 2457 2233. Error on total polarization charges = 0.00821 SCF Done: E(RAPF) = -1753.54017657 A.U. after 6 cycles NFock= 6 Conv=0.11D-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 0.000000409 -0.000000016 0.000000062 2 9 -0.000001094 -0.000000432 0.000000541 3 9 -0.000000690 0.000000109 -0.000000160 4 8 -0.000000212 -0.000000044 -0.000000081 5 1 -0.000000133 -0.000000087 0.000000132 6 7 -0.000000918 0.000000217 -0.000000574 7 7 -0.000000994 0.000000218 -0.000000606 8 7 -0.000000679 0.000000229 -0.000000502 9 7 0.000000367 -0.000000010 0.000000017 10 7 0.000001688 -0.000000060 0.000000435 11 6 -0.000001104 0.000000287 -0.000000610 12 6 -0.000000620 0.000000236 -0.000000566 13 6 -0.000000433 0.000000200 -0.000000466 14 6 -0.000000293 0.000000177 -0.000000193 15 6 -0.000000617 -0.000000192 0.000000095 16 6 -0.000000773 -0.000000182 0.000000173 17 6 -0.000001037 -0.000000343 0.000000317 18 6 -0.000001194 -0.000000350 0.000000336 19 6 -0.000001086 -0.000000146 0.000000140 20 6 -0.000000942 -0.000000119 -0.000000153 21 6 -0.000000144 -0.000000019 -0.000000071 22 6 0.000000227 0.000000106 0.000000049 23 6 0.000000798 0.000000017 0.000000129 24 6 0.000000644 -0.000000000 0.000000118 25 6 0.000000910 -0.000000013 0.000000212 26 6 0.000001241 -0.000000022 0.000000222 27 6 0.000001448 -0.000000039 0.000000335 28 6 0.000001313 -0.000000051 0.000000310 29 6 0.000000967 -0.000000002 0.000000223 30 6 0.000000779 -0.000000035 0.000000178 31 6 0.000001499 -0.000000027 0.000000418 32 1 -0.000001374 0.000000239 -0.000000675 33 1 -0.000000404 0.000000248 -0.000000475 34 1 -0.000000617 -0.000000205 0.000000259 35 1 -0.000001395 -0.000000450 0.000000460 36 1 -0.000000227 0.000000048 -0.000000130 37 1 0.000001012 0.000000006 0.000000190 38 1 0.000001341 0.000000018 0.000000258 39 1 0.000001695 -0.000000013 0.000000365 40 1 0.000000872 -0.000000049 0.000000259 41 1 0.000000509 -0.000000029 0.000000145 42 1 -0.000000519 0.000000259 -0.000000546 43 1 -0.000000220 0.000000325 -0.000000572 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001695 RMS 0.000000583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000114 RMS 0.000000018 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 42 DE= 1.00D-11 DEPred=-5.39D-12 R=-1.86D+00 Trust test=-1.86D+00 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 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 --- 0.00064 0.00324 0.00461 0.00563 0.00886 Eigenvalues --- 0.01195 0.01488 0.01529 0.01712 0.01786 Eigenvalues --- 0.01811 0.01856 0.01933 0.02020 0.02062 Eigenvalues --- 0.02064 0.02126 0.02129 0.02132 0.02167 Eigenvalues --- 0.02170 0.02177 0.02200 0.02207 0.02242 Eigenvalues --- 0.02290 0.02331 0.02435 0.02477 0.02495 Eigenvalues --- 0.02515 0.03767 0.04490 0.04896 0.05504 Eigenvalues --- 0.05767 0.06228 0.06521 0.07214 0.07350 Eigenvalues --- 0.07768 0.08345 0.09450 0.11916 0.12762 Eigenvalues --- 0.15259 0.15670 0.15849 0.15946 0.15959 Eigenvalues --- 0.15992 0.16002 0.16005 0.16019 0.16084 Eigenvalues --- 0.16180 0.16593 0.18787 0.20731 0.22038 Eigenvalues --- 0.22688 0.22966 0.23266 0.23370 0.23705 Eigenvalues --- 0.23915 0.24147 0.24274 0.24750 0.24961 Eigenvalues --- 0.25098 0.25117 0.25411 0.25817 0.25946 Eigenvalues --- 0.27310 0.28087 0.31634 0.32981 0.34291 Eigenvalues --- 0.34457 0.34628 0.34965 0.35201 0.35318 Eigenvalues --- 0.35355 0.35373 0.35447 0.35529 0.35693 Eigenvalues --- 0.35823 0.35904 0.36287 0.36843 0.39647 Eigenvalues --- 0.40245 0.40816 0.41263 0.41705 0.42368 Eigenvalues --- 0.43122 0.43824 0.44651 0.45486 0.45606 Eigenvalues --- 0.46346 0.46535 0.46714 0.47051 0.48533 Eigenvalues --- 0.49377 0.50494 0.51509 0.51921 0.52163 Eigenvalues --- 0.53460 0.54197 0.54484 0.55500 0.56768 Eigenvalues --- 0.59860 0.65959 1.26266 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-4.72438166D-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= 6.36772017D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003262 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35230 0.00000 0.00000 0.00000 0.00000 3.35230 R2 3.19339 -0.00000 0.00000 -0.00000 -0.00000 3.19339 R3 2.54305 -0.00000 0.00000 -0.00000 -0.00000 2.54304 R4 2.58660 0.00000 0.00000 0.00000 0.00000 2.58660 R5 1.82708 -0.00000 0.00000 -0.00000 -0.00000 1.82708 R6 2.66304 0.00000 0.00000 0.00000 0.00000 2.66304 R7 2.56909 0.00000 0.00000 0.00000 0.00000 2.56909 R8 2.49445 -0.00000 0.00000 -0.00000 -0.00000 2.49445 R9 2.55544 0.00000 0.00000 0.00000 0.00000 2.55544 R10 2.49580 -0.00000 0.00000 -0.00000 -0.00000 2.49580 R11 2.54688 0.00000 0.00000 0.00000 0.00000 2.54688 R12 2.72366 -0.00000 0.00000 -0.00000 -0.00000 2.72366 R13 2.53348 -0.00000 0.00000 0.00000 0.00000 2.53348 R14 2.53435 0.00000 0.00000 -0.00000 -0.00000 2.53435 R15 2.19709 0.00000 0.00000 0.00000 0.00000 2.19709 R16 2.04404 -0.00000 0.00000 -0.00000 -0.00000 2.04404 R17 2.04140 0.00000 0.00000 0.00000 0.00000 2.04140 R18 2.92738 -0.00000 0.00000 -0.00000 -0.00000 2.92738 R19 2.05601 -0.00000 0.00000 -0.00000 -0.00000 2.05601 R20 2.06534 -0.00000 0.00000 -0.00000 -0.00000 2.06534 R21 2.96235 -0.00000 0.00000 -0.00000 -0.00000 2.96235 R22 2.79145 -0.00000 0.00000 0.00000 0.00000 2.79145 R23 2.64309 -0.00000 0.00000 -0.00000 -0.00000 2.64309 R24 2.63805 0.00000 0.00000 0.00000 0.00000 2.63805 R25 2.62223 -0.00000 0.00000 -0.00000 -0.00000 2.62223 R26 2.04743 -0.00000 0.00000 -0.00000 -0.00000 2.04743 R27 2.64128 -0.00000 0.00000 -0.00000 -0.00000 2.64128 R28 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R29 2.05862 -0.00000 0.00000 -0.00000 -0.00000 2.05862 R30 2.58296 -0.00000 0.00000 -0.00000 -0.00000 2.58296 R31 2.61547 -0.00000 0.00000 -0.00000 -0.00000 2.61547 R32 2.05043 0.00000 0.00000 0.00000 0.00000 2.05043 R33 2.64776 -0.00000 0.00000 -0.00000 -0.00000 2.64776 R34 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04372 R35 2.78109 -0.00000 0.00000 -0.00000 -0.00000 2.78109 R36 2.64896 -0.00000 0.00000 -0.00000 -0.00000 2.64896 R37 2.65003 -0.00000 0.00000 -0.00000 -0.00000 2.65003 R38 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R39 2.04976 -0.00000 0.00000 0.00000 0.00000 2.04976 R40 2.64885 0.00000 0.00000 0.00000 0.00000 2.64885 R41 2.04932 0.00000 0.00000 -0.00000 -0.00000 2.04932 R42 2.64977 0.00000 0.00000 0.00000 0.00000 2.64977 R43 2.70231 0.00000 0.00000 0.00000 0.00000 2.70231 R44 2.61796 0.00000 0.00000 0.00000 0.00000 2.61796 R45 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R46 2.04875 -0.00000 0.00000 0.00000 0.00000 2.04875 A1 1.55406 -0.00000 0.00000 -0.00000 -0.00000 1.55406 A2 1.90318 -0.00000 0.00000 -0.00000 -0.00000 1.90318 A3 1.78730 -0.00000 0.00000 -0.00000 -0.00000 1.78730 A4 1.78511 0.00000 0.00000 0.00000 0.00000 1.78511 A5 1.91530 -0.00000 0.00000 -0.00000 -0.00000 1.91530 A6 2.11135 -0.00000 0.00000 -0.00000 -0.00000 2.11135 A7 2.25599 0.00000 0.00000 0.00000 0.00000 2.25599 A8 1.95899 -0.00000 0.00000 -0.00000 -0.00000 1.95899 A9 2.01127 -0.00000 0.00000 -0.00000 -0.00000 2.01127 A10 2.15100 0.00000 0.00000 -0.00000 -0.00000 2.15100 A11 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 A12 1.92579 0.00000 0.00000 0.00000 0.00000 1.92579 A13 2.21563 0.00000 0.00000 0.00000 0.00000 2.21563 A14 2.14177 -0.00000 0.00000 -0.00000 -0.00000 2.14177 A15 1.96121 -0.00000 0.00000 0.00000 0.00000 1.96121 A16 1.87759 -0.00000 0.00000 0.00000 0.00000 1.87759 A17 1.90844 0.00000 0.00000 -0.00000 -0.00000 1.90844 A18 1.92025 0.00000 0.00000 0.00000 0.00000 1.92025 A19 1.88301 -0.00000 0.00000 -0.00000 -0.00000 1.88301 A20 1.91322 -0.00000 0.00000 -0.00000 -0.00000 1.91322 A21 1.83668 -0.00000 0.00000 -0.00000 -0.00000 1.83668 A22 1.95111 0.00000 0.00000 0.00000 0.00000 1.95111 A23 1.95709 -0.00000 0.00000 -0.00000 -0.00000 1.95709 A24 1.93205 0.00000 0.00000 0.00000 0.00000 1.93205 A25 1.94124 0.00000 0.00000 -0.00000 -0.00000 1.94124 A26 1.84783 -0.00000 0.00000 0.00000 0.00000 1.84783 A27 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A28 2.12471 0.00000 0.00000 0.00000 0.00000 2.12471 A29 2.06449 -0.00000 0.00000 -0.00000 -0.00000 2.06449 A30 2.07877 0.00000 0.00000 0.00000 0.00000 2.07877 A31 2.13463 -0.00000 0.00000 -0.00000 -0.00000 2.13463 A32 2.06800 0.00000 0.00000 0.00000 0.00000 2.06800 A33 2.06601 -0.00000 0.00000 0.00000 0.00000 2.06601 A34 2.09014 -0.00000 0.00000 -0.00000 -0.00000 2.09014 A35 2.12551 0.00000 0.00000 0.00000 0.00000 2.12551 A36 2.06223 0.00000 0.00000 0.00000 0.00000 2.06223 A37 2.07059 -0.00000 0.00000 -0.00000 -0.00000 2.07059 A38 2.14851 -0.00000 0.00000 0.00000 0.00000 2.14851 A39 2.10451 -0.00000 0.00000 -0.00000 -0.00000 2.10451 A40 2.05822 -0.00000 0.00000 -0.00000 -0.00000 2.05822 A41 2.09790 -0.00000 0.00000 -0.00000 -0.00000 2.09790 A42 2.12628 0.00000 0.00000 0.00000 0.00000 2.12628 A43 2.23152 0.00000 0.00000 -0.00000 -0.00000 2.23152 A44 2.04219 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09332 A64 2.09530 -0.00000 0.00000 0.00000 0.00000 2.09530 A65 2.09279 -0.00000 0.00000 -0.00000 -0.00000 2.09279 A66 2.09509 0.00000 0.00000 -0.00000 -0.00000 2.09509 A67 2.08961 -0.00000 0.00000 -0.00000 -0.00000 2.08961 A68 2.09299 -0.00000 0.00000 0.00000 0.00000 2.09299 A69 2.10059 0.00000 0.00000 0.00000 0.00000 2.10059 A70 2.10656 0.00000 0.00000 -0.00000 -0.00000 2.10656 A71 2.07776 -0.00000 0.00000 0.00000 0.00000 2.07776 A72 2.09887 -0.00000 0.00000 0.00000 0.00000 2.09887 A73 3.14104 -0.00000 0.00000 -0.00000 -0.00000 3.14103 A74 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D1 -0.00587 -0.00000 0.00000 -0.00000 -0.00000 -0.00587 D2 3.08322 -0.00000 0.00000 -0.00000 -0.00000 3.08322 D3 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D4 3.13368 0.00000 0.00000 -0.00000 -0.00000 3.13368 D5 -2.88766 -0.00000 0.00000 -0.00000 -0.00000 -2.88767 D6 -0.78937 0.00000 0.00000 -0.00000 -0.00000 -0.78937 D7 1.28275 -0.00000 0.00000 -0.00000 -0.00000 1.28275 D8 0.00254 -0.00000 0.00000 -0.00000 -0.00000 0.00254 D9 3.13691 0.00000 0.00000 0.00000 0.00000 3.13691 D10 -0.00479 0.00000 0.00000 0.00000 0.00000 -0.00479 D11 3.13760 0.00000 0.00000 -0.00000 -0.00000 3.13760 D12 -0.00371 -0.00000 0.00000 -0.00000 -0.00000 -0.00371 D13 -3.11300 -0.00000 0.00000 -0.00000 -0.00000 -3.11301 D14 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D15 -3.13381 0.00000 0.00000 -0.00000 -0.00000 -3.13381 D16 0.00565 0.00000 0.00000 0.00000 0.00000 0.00565 D17 -3.13670 0.00000 0.00000 0.00000 0.00000 -3.13670 D18 3.11148 0.00000 0.00000 0.00000 0.00000 3.11148 D19 -0.03087 0.00000 0.00000 0.00000 0.00000 -0.03087 D20 1.78451 0.00000 0.00000 -0.00000 -0.00000 1.78450 D21 -0.33168 -0.00000 0.00000 -0.00000 -0.00000 -0.33169 D22 -2.40829 -0.00000 0.00000 -0.00000 -0.00000 -2.40829 D23 -1.31783 0.00000 0.00000 -0.00000 -0.00000 -1.31783 D24 2.84917 -0.00000 0.00000 -0.00000 -0.00000 2.84917 D25 0.77256 -0.00000 0.00000 -0.00000 -0.00000 0.77256 D26 0.01029 0.00000 0.00000 0.00000 0.00000 0.01030 D27 -3.08101 0.00000 0.00000 0.00000 0.00000 -3.08101 D28 -0.01048 0.00000 0.00000 -0.00000 -0.00000 -0.01048 D29 3.14124 -0.00000 0.00000 0.00000 0.00000 3.14124 D30 1.13830 0.00000 0.00000 -0.00000 -0.00000 1.13830 D31 -0.97253 -0.00000 0.00000 -0.00000 -0.00000 -0.97254 D32 -3.02177 -0.00000 0.00000 -0.00000 -0.00000 -3.02178 D33 -3.05331 0.00000 0.00000 -0.00000 -0.00000 -3.05331 D34 1.11904 -0.00000 0.00000 -0.00000 -0.00000 1.11904 D35 -0.93020 -0.00000 0.00000 -0.00000 -0.00000 -0.93020 D36 -0.96681 0.00000 0.00000 -0.00000 -0.00000 -0.96681 D37 -3.07764 -0.00000 0.00000 -0.00000 -0.00000 -3.07764 D38 1.15631 -0.00000 0.00000 -0.00000 -0.00000 1.15630 D39 -0.04753 0.00000 0.00000 -0.00000 -0.00000 -0.04753 D40 -3.13099 0.00000 0.00000 0.00000 0.00000 -3.13099 D41 1.99401 -0.00000 0.00000 -0.00000 -0.00000 1.99401 D42 -1.08944 -0.00000 0.00000 0.00000 0.00000 -1.08944 D43 -2.18343 0.00000 0.00000 0.00000 0.00000 -2.18343 D44 1.01629 0.00000 0.00000 0.00000 0.00000 1.01629 D45 0.10670 0.00000 0.00000 0.00000 0.00000 0.10671 D46 -3.02533 0.00000 0.00000 0.00000 0.00000 -3.02533 D47 -1.94464 0.00000 0.00000 0.00001 0.00001 -1.94464 D48 1.20650 0.00000 0.00000 0.00000 0.00000 1.20651 D49 2.23879 0.00000 0.00000 0.00000 0.00000 2.23879 D50 -0.89325 0.00000 0.00000 0.00000 0.00000 -0.89325 D51 -3.10837 0.00000 0.00000 0.00000 0.00000 -3.10837 D52 -0.03198 0.00000 0.00000 0.00000 0.00000 -0.03198 D53 -0.02292 0.00000 0.00000 0.00000 0.00000 -0.02292 D54 3.05347 0.00000 0.00000 0.00000 0.00000 3.05347 D55 0.05954 -0.00000 0.00000 -0.00000 -0.00000 0.05954 D56 -3.12445 0.00000 0.00000 -0.00000 -0.00000 -3.12445 D57 -3.02482 -0.00000 0.00000 -0.00000 -0.00000 -3.02482 D58 0.07438 0.00000 0.00000 -0.00000 -0.00000 0.07438 D59 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D60 -0.05975 -0.00000 0.00000 -0.00000 -0.00000 -0.05975 D61 0.06246 -0.00000 0.00000 -0.00000 -0.00000 0.06246 D62 -3.13865 -0.00000 0.00000 -0.00000 -0.00000 -3.13865 D63 -3.11027 0.00000 0.00000 0.00000 0.00000 -3.11027 D64 0.09459 0.00000 0.00000 -0.00000 -0.00000 0.09459 D65 0.09164 0.00000 0.00000 0.00000 0.00000 0.09164 D66 -2.98669 0.00000 0.00000 -0.00000 -0.00000 -2.98669 D67 -0.04002 -0.00000 0.00000 -0.00000 -0.00000 -0.04002 D68 3.03529 0.00000 0.00000 0.00000 0.00000 3.03529 D69 3.05567 0.00000 0.00000 0.00000 0.00000 3.05567 D70 -0.04259 -0.00000 0.00000 0.00000 0.00000 -0.04259 D71 0.07943 0.00000 0.00000 -0.00000 -0.00000 0.07943 D72 -3.11918 0.00000 0.00000 -0.00000 -0.00000 -3.11919 D73 -3.07156 0.00000 0.00000 0.00000 0.00000 -3.07156 D74 0.01301 0.00000 0.00000 -0.00000 -0.00000 0.01300 D75 0.00590 -0.00000 0.00000 0.00000 0.00000 0.00590 D76 3.13674 -0.00000 0.00000 -0.00000 -0.00000 3.13674 D77 -3.12698 -0.00000 0.00000 0.00001 0.00001 -3.12697 D78 0.00385 0.00000 0.00000 0.00000 0.00000 0.00386 D79 -3.07759 0.00000 0.00000 0.00005 0.00005 -3.07754 D80 0.06391 0.00000 0.00000 0.00005 0.00005 0.06396 D81 0.07532 0.00000 0.00000 0.00005 0.00005 0.07537 D82 -3.06637 0.00000 0.00000 0.00005 0.00005 -3.06632 D83 -3.13895 -0.00000 0.00000 0.00000 0.00000 -3.13895 D84 0.00829 0.00000 0.00000 0.00000 0.00000 0.00829 D85 0.00274 -0.00000 0.00000 0.00000 0.00000 0.00274 D86 -3.13321 0.00000 0.00000 0.00001 0.00001 -3.13320 D87 3.13923 -0.00000 0.00000 -0.00000 -0.00000 3.13923 D88 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00124 D89 -0.00245 -0.00000 0.00000 -0.00000 -0.00000 -0.00245 D90 3.14026 0.00000 0.00000 -0.00000 -0.00000 3.14026 D91 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00102 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13505 0.00000 0.00000 -0.00000 -0.00000 3.13505 D94 -0.00463 -0.00000 0.00000 -0.00000 -0.00000 -0.00463 D95 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D96 3.14135 -0.00000 0.00000 0.00000 0.00000 3.14135 D97 3.13867 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D98 -0.00215 -0.00000 0.00000 -0.00000 -0.00000 -0.00215 D99 0.00130 -0.00000 0.00000 0.00000 0.00000 0.00130 D100 -3.14099 -0.00000 0.00000 0.00000 0.00000 -3.14099 D101 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D102 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D103 0.00045 0.00000 0.00000 0.00000 0.00000 0.00045 D104 3.14091 -0.00000 0.00000 0.00000 0.00000 3.14091 D105 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14043 D106 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000199 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-3.875781D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188308 5.347829 7.722857 2 9 0 -0.344096 7.422910 1.453283 3 9 0 2.950014 10.166725 4.809991 4 8 0 2.719523 5.927454 5.037973 5 1 0 1.771462 5.742807 4.994542 6 7 0 5.179231 6.080574 1.628700 7 7 0 4.919259 8.144663 2.520671 8 7 0 4.750544 7.192481 3.465950 9 7 0 1.879733 7.719599 8.749509 10 7 0 -0.096607 9.160462 15.950380 11 6 0 5.173795 7.427113 1.441488 12 6 0 4.904919 5.972064 2.915323 13 6 0 4.413375 7.545205 4.822136 14 6 0 2.912828 7.320034 5.134174 15 6 0 2.012012 8.104090 4.118703 16 6 0 1.196084 7.402883 3.224928 17 6 0 0.435482 8.112365 2.306438 18 6 0 0.408442 9.509772 2.296063 19 6 0 1.248410 10.183508 3.158238 20 6 0 2.047291 9.496761 4.029116 21 6 0 2.560826 7.839703 6.471362 22 6 0 2.201595 7.117191 7.595872 23 6 0 1.753338 5.496161 9.349035 24 6 0 1.635891 6.839037 9.731222 25 6 0 1.266571 7.314691 11.074062 26 6 0 1.078595 6.427625 12.143051 27 6 0 0.727843 6.898030 13.398752 28 6 0 0.560138 8.274455 13.603996 29 6 0 0.748095 9.170786 12.542195 30 6 0 1.098255 8.689874 11.291058 31 6 0 0.198001 8.763484 14.898065 32 1 0 5.368846 7.893624 0.485290 33 1 0 4.809614 5.058635 3.484119 34 1 0 1.179774 6.320363 3.182977 35 1 0 -0.313667 10.013223 1.654319 36 1 0 2.573270 8.916985 6.600304 37 1 0 1.594800 4.613722 9.953841 38 1 0 1.209389 5.359457 12.007202 39 1 0 0.584677 6.206685 14.221910 40 1 0 0.618312 10.235441 12.703553 41 1 0 1.245112 9.375146 10.463880 42 1 0 4.669888 8.593164 4.962550 43 1 0 4.995828 6.929216 5.511920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072947 0.000000 3 F 5.682142 5.444922 0.000000 4 O 2.797634 4.946934 4.251649 0.000000 5 H 2.788094 4.454083 4.581931 0.966850 0.000000 6 N 6.827978 5.686808 5.637965 4.206751 4.801653 7 N 6.507158 5.418778 3.634232 4.011442 4.668787 8 N 5.299910 5.482635 3.727530 2.862970 3.648709 9 N 2.602791 7.633371 4.759593 4.206248 4.244903 10 N 9.351424 14.602950 11.593219 11.724485 11.627571 11 C 7.258936 5.517906 4.878267 4.605121 5.199707 12 C 5.557160 5.638677 5.000660 3.046899 3.767528 13 C 4.265392 5.830751 3.002322 2.352199 3.202821 14 C 3.334037 4.916004 2.865331 1.409220 1.951885 15 C 4.540702 3.622115 2.369006 2.466450 2.529944 16 C 5.043721 2.347612 3.636965 2.790142 2.493682 17 C 6.328716 1.345721 4.100126 4.177555 3.824337 18 C 7.066808 2.373096 3.634695 5.068744 4.830076 19 C 6.715872 3.614394 2.371503 4.879710 4.833779 20 C 5.556729 4.080993 1.368768 3.769568 3.885910 21 C 2.813262 5.813210 2.885594 2.395096 2.683480 22 C 1.773963 6.656231 4.197728 2.868200 2.973359 23 C 1.689869 8.393717 6.621867 4.439007 4.361510 24 C 2.561718 8.531444 6.084319 4.902227 4.863768 25 C 3.993585 9.755273 7.085666 6.361593 6.299706 26 C 4.683539 10.829856 8.441377 7.309237 7.214584 27 C 6.062332 12.004949 9.454587 8.649360 8.547188 28 C 6.767856 12.214032 9.307347 9.140465 9.055343 29 C 6.317851 11.278827 8.101069 8.409463 8.352567 30 C 5.008947 10.023343 6.900314 7.025706 6.984592 31 C 8.192169 13.522321 10.550445 10.565157 10.472823 32 H 8.305376 5.813458 5.451676 5.622425 6.156342 33 H 4.992172 6.022858 5.595411 2.745504 3.461190 34 H 4.751154 2.555315 4.536013 2.442583 1.991340 35 H 8.053131 2.598281 4.542404 6.110880 5.808726 36 H 3.761275 6.102057 2.215627 3.376323 3.646473 37 H 2.422490 9.160259 7.689710 5.211204 5.089271 38 H 4.394773 10.865374 8.828331 7.153549 7.045585 39 H 6.748849 12.860002 10.481457 9.432933 9.314932 40 H 7.152690 11.636371 8.231031 9.040738 8.996797 41 H 4.962067 9.355622 5.958166 6.595524 6.586697 42 H 4.930490 6.230930 2.336094 3.303880 4.065271 43 H 3.907838 6.725404 3.893522 2.531742 3.474447 6 7 8 9 10 6 N 0.000000 7 N 2.263551 0.000000 8 N 2.189885 1.352282 0.000000 9 N 8.017419 6.943904 6.036174 0.000000 10 N 15.570186 14.371772 13.536204 7.604903 0.000000 11 C 1.359502 1.320721 2.081500 8.021444 15.533499 12 C 1.320008 2.208199 1.347753 6.800246 14.321098 13 C 3.595791 2.431462 1.441298 4.676966 12.115560 14 C 4.354446 3.396495 2.485245 3.781214 11.376914 15 C 4.508438 3.317746 2.959168 4.648623 12.064442 16 C 4.490201 3.861119 3.568830 5.575722 12.911130 17 C 5.204868 4.489007 4.561843 6.614626 13.694479 18 C 5.913137 4.718202 5.058885 6.856849 13.668118 19 C 5.884293 4.247177 4.615828 6.142616 12.903278 20 C 5.219328 3.514509 3.596449 5.046631 12.117174 21 C 5.779443 4.611200 3.774422 2.380812 9.932680 22 C 6.748929 5.847996 4.853769 1.340659 8.902499 23 C 8.466514 7.978983 6.816996 2.306314 7.773490 24 C 8.875889 8.029770 7.005685 1.341122 6.860647 25 C 10.297904 9.337638 8.368774 2.437923 5.389211 26 C 11.291025 10.501863 9.453058 3.718488 4.831692 27 C 12.610203 11.724108 10.720513 4.859763 3.508435 28 C 13.021400 11.910452 11.023164 5.061150 2.592651 29 C 12.177387 10.903324 10.114916 4.215569 3.511317 30 C 10.808515 9.582120 8.764344 2.830480 4.833055 31 C 14.425211 13.261715 12.405118 6.459308 1.162649 32 H 2.151857 2.099506 3.123817 8.972263 16.451294 33 H 2.150246 3.234783 2.134740 6.587052 14.010840 34 H 4.297550 4.213130 3.686605 5.782220 13.141608 35 H 6.755613 5.623663 6.073287 7.772607 14.323116 36 H 6.289126 4.769019 4.187913 2.556131 9.726841 37 H 9.181927 8.875336 7.661687 3.343363 7.713117 38 H 11.135213 10.560055 9.426173 4.078258 5.630445 39 H 13.405774 12.627880 11.576568 5.823509 3.489492 40 H 12.677432 11.249914 10.567320 4.853361 3.494077 41 H 10.217236 8.837874 8.125461 2.466303 5.652254 42 H 4.205603 2.495218 2.051398 4.784259 11.990567 43 H 3.979099 3.229666 2.077370 4.562535 11.826783 11 12 13 14 15 11 C 0.000000 12 C 2.088457 0.000000 13 C 3.467127 2.520382 0.000000 14 C 4.331209 3.272423 1.549100 0.000000 15 C 4.197935 3.789798 2.563925 1.567608 0.000000 16 C 4.359293 3.987299 3.594759 2.568909 1.398665 17 C 4.865113 4.992744 4.740679 3.842020 2.402044 18 C 5.270328 5.754751 5.126407 4.372845 2.805244 19 C 5.094467 5.582591 4.443670 3.856694 2.414448 20 C 4.555688 4.672266 3.167934 2.590067 1.395995 21 C 5.683087 4.650620 2.497721 1.477170 2.430248 22 C 6.841526 5.525108 3.573343 2.570400 3.619477 23 C 8.829349 7.179944 5.636239 4.736664 5.850178 24 C 9.032292 7.608855 5.684384 4.795287 5.765605 25 C 10.395457 9.033562 7.003006 6.163802 7.039592 26 C 11.501874 9.999963 8.121917 7.299669 8.250574 27 C 12.768030 11.322883 9.357368 8.558943 9.445792 28 C 13.035736 11.765452 9.617707 8.842169 9.597278 29 C 12.076958 10.963014 8.699201 7.936632 8.584320 30 C 10.733995 9.593234 7.358481 6.563258 7.254018 31 C 14.409160 13.173200 10.989901 10.236571 10.950803 32 H 1.081662 3.132520 4.454498 5.288966 4.951194 33 H 3.148755 1.080261 2.851372 3.381480 4.183787 34 H 4.495541 3.750954 3.826650 2.794635 2.179423 35 H 6.070050 6.719727 6.202507 5.456457 3.889313 36 H 5.966224 5.261961 2.903385 2.194330 2.670983 37 H 9.653214 7.895741 6.547698 5.682474 6.812163 38 H 11.472839 9.833336 8.165059 7.347385 8.390806 39 H 13.634099 12.106133 10.237495 9.447051 10.378450 40 H 12.468891 11.504818 9.151863 8.429703 8.954591 41 H 10.031598 9.052948 6.724273 5.950674 6.516517 42 H 3.743191 3.334149 1.087995 2.176597 2.831179 43 H 4.104631 2.768885 1.092930 2.152747 3.496361 16 17 18 19 20 16 C 0.000000 17 C 1.387625 0.000000 18 C 2.433546 1.397706 0.000000 19 C 2.781916 2.382445 1.379424 0.000000 20 C 2.399083 2.735342 2.385260 1.366844 0.000000 21 C 3.548615 4.683804 4.985480 4.265285 2.995685 22 C 4.494199 5.664595 6.085048 5.477541 4.290444 23 C 6.438231 7.627545 8.225706 7.781526 6.662788 24 C 6.545473 7.628221 7.995064 7.385103 6.304503 25 C 7.849946 8.842975 9.088896 8.419662 7.416347 26 C 8.972060 10.000545 10.339822 9.739732 8.728912 27 C 10.197100 11.162415 11.410211 10.767242 9.812463 28 C 10.434995 11.299408 11.376219 10.641055 9.766472 29 C 9.494085 10.295081 10.257363 9.451697 8.617812 30 C 8.168744 9.027524 9.058588 8.270203 7.368008 31 C 11.794471 12.610686 12.625834 11.871957 11.049507 32 H 5.015813 5.263317 5.522358 5.419060 5.114830 33 H 4.315122 5.463079 6.371374 6.249215 5.255893 34 H 1.083455 2.129217 3.399102 3.863833 3.399712 35 H 3.400005 2.144701 1.089376 2.175051 3.388290 36 H 3.947443 4.863623 4.854314 3.899635 2.687713 37 H 7.294976 8.489245 9.166259 8.793334 7.690981 38 H 9.016879 10.113468 10.591168 10.078549 9.026029 39 H 11.078733 12.067822 12.376076 11.775419 10.810036 40 H 9.909669 10.613240 10.434869 9.566230 8.822328 41 H 7.502977 8.294213 8.211661 7.350229 6.485712 42 H 4.062439 5.021582 5.109818 4.182254 2.926739 43 H 4.460129 5.698395 6.168071 5.493030 4.181491 21 22 23 24 25 21 C 0.000000 22 C 1.384049 0.000000 23 C 3.798056 2.429456 0.000000 24 C 3.533203 2.226457 1.401135 0.000000 25 C 4.809946 3.607087 2.553373 1.471687 0.000000 26 C 6.029845 4.734287 3.021495 2.509334 1.401771 27 C 7.227400 5.991110 4.406483 3.778731 2.422400 28 C 7.420662 6.334918 5.219898 4.268026 2.796562 29 C 6.474009 5.549416 4.970881 3.758564 2.422668 30 C 5.107972 4.164744 3.794785 2.479463 1.402336 31 C 8.800320 7.748980 6.624667 5.698007 4.226564 32 H 6.612181 7.822705 9.868420 10.026683 11.370397 33 H 4.659936 5.286391 6.627933 7.229706 8.674686 34 H 3.876748 4.599205 6.247283 6.584571 7.953957 35 H 6.015879 7.072170 9.158876 8.894526 9.925259 36 H 1.085042 2.090109 4.464286 3.872879 4.928419 37 H 4.844359 3.492217 1.081491 2.236801 2.942425 38 H 6.214782 4.851178 2.716693 2.747934 2.167247 39 H 8.163510 6.880975 5.061178 4.655233 3.406113 40 H 6.953641 6.190207 5.916237 4.626638 3.406796 41 H 4.475365 3.773419 4.067887 2.668585 2.149013 42 H 2.700436 3.899404 6.110560 5.917967 7.111092 43 H 2.771055 3.490835 5.224064 5.394425 6.707710 26 27 28 29 30 26 C 0.000000 27 C 1.386035 0.000000 28 C 2.411211 1.401712 0.000000 29 C 2.791680 2.428892 1.402197 0.000000 30 C 2.417447 2.791108 2.410772 1.385363 0.000000 31 C 3.717766 2.451242 1.430003 2.453288 3.718383 32 H 12.508350 13.758184 13.977451 12.975032 11.646313 33 H 9.527421 10.878611 11.437283 10.744974 9.375947 34 H 8.961287 10.242070 10.620737 9.793172 8.447615 35 H 11.171768 12.195117 12.107089 10.971913 9.829116 36 H 6.257237 7.328075 7.315548 6.221073 4.922441 37 H 2.889525 4.223399 5.272108 5.308797 4.318533 38 H 1.084686 2.129673 3.386516 3.876240 3.408356 39 H 2.148121 1.084455 2.158262 3.410871 3.875549 40 H 3.876273 3.410808 2.158622 1.084606 2.148084 41 H 3.396355 3.875196 3.397210 2.146668 1.084153 42 H 8.315440 9.464814 9.574246 8.553661 7.267457 43 H 7.718045 8.967653 9.325594 8.514261 7.189536 31 32 33 34 35 31 C 0.000000 32 H 15.336961 0.000000 33 H 12.855778 4.164478 0.000000 34 H 12.007331 5.225035 3.854657 0.000000 35 H 13.312417 6.176591 7.358268 4.266658 0.000000 36 H 8.632398 6.801170 5.440469 4.512471 5.830857 37 H 6.604311 10.707691 7.238113 6.994960 10.083596 38 H 4.579017 12.509098 9.257162 8.876438 11.452485 39 H 2.672812 14.643386 11.596045 11.055546 13.162108 40 H 2.675669 13.316817 11.373842 10.309434 11.090695 41 H 4.597017 10.898273 8.947346 7.896044 8.969130 42 H 10.896845 4.585167 3.833820 4.529172 6.147908 43 H 10.699691 5.131884 2.765090 4.511866 7.251407 36 37 38 39 40 36 H 0.000000 37 H 5.542715 0.000000 38 H 6.614432 2.218322 0.000000 39 H 8.330012 4.666293 2.452140 0.000000 40 H 6.542923 6.333891 4.960796 4.305510 0.000000 41 H 4.111099 4.801415 4.302194 4.959648 2.479742 42 H 2.680094 7.085556 8.488758 10.398075 8.890189 43 H 3.317317 6.054682 7.680491 9.790007 9.045073 41 42 43 41 H 0.000000 42 H 6.527267 0.000000 43 H 6.676253 1.782348 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): 0.3150511 0.0583377 0.0552083 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 2801.3843363332 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-83015.chk" B after Tr= -0.000046 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= 37192323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 35. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2323 1650. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 636. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2690 591. Error on total polarization charges = 0.00821 SCF Done: E(RAPF) = -1753.54017657 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 0.000000472 0.000000037 0.000000059 2 9 -0.000001124 -0.000000455 0.000000515 3 9 -0.000000804 0.000000006 -0.000000268 4 8 -0.000000172 0.000000044 -0.000000075 5 1 -0.000000186 -0.000000097 0.000000122 6 7 -0.000000915 0.000000258 -0.000000579 7 7 -0.000000970 0.000000277 -0.000000588 8 7 -0.000000666 0.000000227 -0.000000546 9 7 0.000000359 0.000000001 0.000000095 10 7 0.000001688 -0.000000058 0.000000426 11 6 -0.000001128 0.000000202 -0.000000618 12 6 -0.000000627 0.000000226 -0.000000537 13 6 -0.000000439 0.000000241 -0.000000461 14 6 -0.000000352 -0.000000004 -0.000000135 15 6 -0.000000649 -0.000000035 -0.000000002 16 6 -0.000000727 -0.000000220 0.000000218 17 6 -0.000001028 -0.000000355 0.000000355 18 6 -0.000001209 -0.000000334 0.000000297 19 6 -0.000001085 -0.000000192 0.000000150 20 6 -0.000000765 -0.000000072 0.000000046 21 6 -0.000000116 0.000000076 -0.000000105 22 6 0.000000178 -0.000000019 -0.000000021 23 6 0.000000748 0.000000036 0.000000133 24 6 0.000000710 -0.000000008 0.000000150 25 6 0.000000892 -0.000000015 0.000000181 26 6 0.000001236 0.000000018 0.000000236 27 6 0.000001435 -0.000000061 0.000000290 28 6 0.000001315 -0.000000036 0.000000286 29 6 0.000000992 -0.000000023 0.000000232 30 6 0.000000779 -0.000000047 0.000000197 31 6 0.000001501 -0.000000028 0.000000441 32 1 -0.000001376 0.000000242 -0.000000673 33 1 -0.000000397 0.000000249 -0.000000496 34 1 -0.000000620 -0.000000224 0.000000226 35 1 -0.000001406 -0.000000423 0.000000445 36 1 -0.000000229 0.000000042 -0.000000109 37 1 0.000000999 0.000000017 0.000000181 38 1 0.000001331 0.000000010 0.000000257 39 1 0.000001688 -0.000000017 0.000000374 40 1 0.000000879 -0.000000043 0.000000265 41 1 0.000000523 -0.000000023 0.000000156 42 1 -0.000000535 0.000000268 -0.000000549 43 1 -0.000000200 0.000000313 -0.000000572 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001688 RMS 0.000000583 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 0.000000013 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 43 DE= -2.82D-11 DEPred=-3.88D-12 R= 7.27D+00 Trust test= 7.27D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 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 --- 0.00064 0.00327 0.00461 0.00563 0.00887 Eigenvalues --- 0.01194 0.01490 0.01529 0.01712 0.01786 Eigenvalues --- 0.01811 0.01850 0.01932 0.02020 0.02062 Eigenvalues --- 0.02064 0.02125 0.02128 0.02132 0.02166 Eigenvalues --- 0.02170 0.02175 0.02201 0.02207 0.02234 Eigenvalues --- 0.02291 0.02332 0.02437 0.02478 0.02494 Eigenvalues --- 0.02515 0.03769 0.04495 0.04895 0.05503 Eigenvalues --- 0.05768 0.06222 0.06523 0.07192 0.07351 Eigenvalues --- 0.07765 0.08345 0.09455 0.11903 0.12753 Eigenvalues --- 0.15231 0.15669 0.15852 0.15946 0.15959 Eigenvalues --- 0.15992 0.16002 0.16005 0.16019 0.16084 Eigenvalues --- 0.16177 0.16578 0.18778 0.20709 0.22038 Eigenvalues --- 0.22686 0.22967 0.23257 0.23376 0.23712 Eigenvalues --- 0.23912 0.24154 0.24285 0.24755 0.24960 Eigenvalues --- 0.25092 0.25124 0.25408 0.25818 0.25950 Eigenvalues --- 0.27315 0.28100 0.31628 0.32989 0.34293 Eigenvalues --- 0.34458 0.34625 0.34965 0.35201 0.35318 Eigenvalues --- 0.35354 0.35373 0.35446 0.35529 0.35694 Eigenvalues --- 0.35824 0.35905 0.36295 0.36858 0.39654 Eigenvalues --- 0.40287 0.40788 0.41266 0.41695 0.42369 Eigenvalues --- 0.43120 0.43887 0.44665 0.45489 0.45620 Eigenvalues --- 0.46329 0.46535 0.46715 0.47057 0.48555 Eigenvalues --- 0.49365 0.50444 0.51511 0.51886 0.52150 Eigenvalues --- 0.53454 0.54184 0.54486 0.55503 0.56772 Eigenvalues --- 0.59863 0.65998 1.26266 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-2.60429644D-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= 6.44617232D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002847 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35230 -0.00000 0.00000 -0.00000 -0.00000 3.35230 R2 3.19339 -0.00000 0.00000 0.00000 0.00000 3.19339 R3 2.54304 0.00000 0.00000 0.00000 0.00000 2.54305 R4 2.58660 -0.00000 0.00000 -0.00000 -0.00000 2.58660 R5 1.82708 0.00000 0.00000 0.00000 0.00000 1.82708 R6 2.66304 -0.00000 0.00000 -0.00000 -0.00000 2.66304 R7 2.56909 -0.00000 0.00000 -0.00000 -0.00000 2.56909 R8 2.49445 -0.00000 0.00000 0.00000 0.00000 2.49445 R9 2.55544 0.00000 0.00000 0.00000 0.00000 2.55544 R10 2.49580 0.00000 0.00000 0.00000 0.00000 2.49580 R11 2.54688 0.00000 0.00000 -0.00000 -0.00000 2.54688 R12 2.72366 0.00000 0.00000 0.00000 0.00000 2.72366 R13 2.53348 0.00000 0.00000 -0.00000 -0.00000 2.53348 R14 2.53435 -0.00000 0.00000 0.00000 0.00000 2.53435 R15 2.19709 -0.00000 0.00000 -0.00000 -0.00000 2.19709 R16 2.04404 -0.00000 0.00000 0.00000 0.00000 2.04404 R17 2.04140 -0.00000 0.00000 -0.00000 -0.00000 2.04140 R18 2.92738 0.00000 0.00000 0.00000 0.00000 2.92738 R19 2.05601 0.00000 0.00000 0.00000 0.00000 2.05601 R20 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R21 2.96235 -0.00000 0.00000 0.00000 0.00000 2.96235 R22 2.79145 0.00000 0.00000 -0.00000 -0.00000 2.79145 R23 2.64309 0.00000 0.00000 0.00000 0.00000 2.64309 R24 2.63805 -0.00000 0.00000 -0.00000 -0.00000 2.63805 R25 2.62223 0.00000 0.00000 0.00000 0.00000 2.62223 R26 2.04743 0.00000 0.00000 0.00000 0.00000 2.04743 R27 2.64128 0.00000 0.00000 0.00000 0.00000 2.64128 R28 2.60673 0.00000 0.00000 -0.00000 -0.00000 2.60673 R29 2.05862 0.00000 0.00000 0.00000 0.00000 2.05862 R30 2.58296 0.00000 0.00000 0.00000 0.00000 2.58296 R31 2.61547 0.00000 0.00000 0.00000 0.00000 2.61547 R32 2.05043 -0.00000 0.00000 -0.00000 -0.00000 2.05043 R33 2.64776 -0.00000 0.00000 0.00000 0.00000 2.64776 R34 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04372 R35 2.78109 -0.00000 0.00000 0.00000 0.00000 2.78109 R36 2.64896 -0.00000 0.00000 0.00000 0.00000 2.64896 R37 2.65003 -0.00000 0.00000 0.00000 0.00000 2.65003 R38 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R39 2.04976 -0.00000 0.00000 -0.00000 -0.00000 2.04976 R40 2.64885 0.00000 0.00000 0.00000 0.00000 2.64885 R41 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 R42 2.64977 0.00000 0.00000 -0.00000 -0.00000 2.64977 R43 2.70231 0.00000 0.00000 0.00000 0.00000 2.70231 R44 2.61796 0.00000 0.00000 -0.00000 -0.00000 2.61796 R45 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R46 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 A1 1.55406 -0.00000 0.00000 0.00000 0.00000 1.55406 A2 1.90318 -0.00000 0.00000 0.00000 0.00000 1.90318 A3 1.78730 0.00000 0.00000 0.00000 0.00000 1.78730 A4 1.78511 -0.00000 0.00000 -0.00000 -0.00000 1.78511 A5 1.91530 0.00000 0.00000 0.00000 0.00000 1.91530 A6 2.11135 -0.00000 0.00000 -0.00000 -0.00000 2.11135 A7 2.25599 -0.00000 0.00000 -0.00000 -0.00000 2.25599 A8 1.95899 0.00000 0.00000 0.00000 0.00000 1.95899 A9 2.01127 0.00000 0.00000 0.00000 0.00000 2.01127 A10 2.15100 -0.00000 0.00000 0.00000 0.00000 2.15100 A11 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A12 1.92579 -0.00000 0.00000 -0.00000 -0.00000 1.92579 A13 2.21563 -0.00000 0.00000 -0.00000 -0.00000 2.21563 A14 2.14177 0.00000 0.00000 0.00000 0.00000 2.14177 A15 1.96121 -0.00000 0.00000 -0.00000 -0.00000 1.96121 A16 1.87759 -0.00000 0.00000 -0.00000 -0.00000 1.87759 A17 1.90844 -0.00000 0.00000 0.00000 0.00000 1.90844 A18 1.92025 -0.00000 0.00000 -0.00000 -0.00000 1.92025 A19 1.88301 0.00000 0.00000 0.00000 0.00000 1.88301 A20 1.91322 0.00000 0.00000 0.00000 0.00000 1.91322 A21 1.83668 0.00000 0.00000 0.00000 0.00000 1.83668 A22 1.95111 -0.00000 0.00000 -0.00000 -0.00000 1.95111 A23 1.95709 0.00000 0.00000 0.00000 0.00000 1.95709 A24 1.93205 -0.00000 0.00000 -0.00000 -0.00000 1.93205 A25 1.94124 -0.00000 0.00000 0.00000 0.00000 1.94124 A26 1.84783 0.00000 0.00000 -0.00000 -0.00000 1.84783 A27 2.09257 -0.00000 0.00000 -0.00000 -0.00000 2.09257 A28 2.12471 0.00000 0.00000 -0.00000 -0.00000 2.12471 A29 2.06449 0.00000 0.00000 0.00000 0.00000 2.06449 A30 2.07877 0.00000 0.00000 -0.00000 -0.00000 2.07877 A31 2.13463 0.00000 0.00000 0.00000 0.00000 2.13463 A32 2.06800 -0.00000 0.00000 -0.00000 -0.00000 2.06800 A33 2.06601 0.00000 0.00000 -0.00000 -0.00000 2.06601 A34 2.09014 0.00000 0.00000 0.00000 0.00000 2.09014 A35 2.12551 -0.00000 0.00000 -0.00000 -0.00000 2.12551 A36 2.06223 -0.00000 0.00000 -0.00000 -0.00000 2.06223 A37 2.07059 0.00000 0.00000 0.00000 0.00000 2.07059 A38 2.14851 -0.00000 0.00000 -0.00000 -0.00000 2.14851 A39 2.10451 0.00000 0.00000 0.00000 0.00000 2.10451 A40 2.05822 0.00000 0.00000 0.00000 0.00000 2.05822 A41 2.09790 0.00000 0.00000 0.00000 0.00000 2.09790 A42 2.12628 -0.00000 0.00000 -0.00000 -0.00000 2.12628 A43 2.23152 -0.00000 0.00000 -0.00000 -0.00000 2.23152 A44 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 A45 2.00945 0.00000 0.00000 -0.00000 -0.00000 2.00945 A46 1.96576 -0.00000 0.00000 -0.00000 -0.00000 1.96576 A47 2.19048 0.00000 0.00000 0.00000 0.00000 2.19048 A48 2.12573 0.00000 0.00000 -0.00000 -0.00000 2.12573 A49 1.94786 0.00000 0.00000 0.00000 0.00000 1.94786 A50 2.09933 -0.00000 0.00000 -0.00000 -0.00000 2.09933 A51 2.23596 -0.00000 0.00000 0.00000 0.00000 2.23596 A52 1.99805 -0.00000 0.00000 -0.00000 -0.00000 1.99805 A53 2.09594 0.00000 0.00000 -0.00000 -0.00000 2.09594 A54 2.18914 0.00000 0.00000 0.00000 0.00000 2.18914 A55 2.12346 -0.00000 0.00000 0.00000 0.00000 2.12346 A56 2.08089 0.00000 0.00000 -0.00000 -0.00000 2.08089 A57 2.07884 0.00000 0.00000 -0.00000 -0.00000 2.07884 A58 2.10604 0.00000 0.00000 0.00000 0.00000 2.10604 A59 2.10773 -0.00000 0.00000 0.00000 0.00000 2.10773 A60 2.06940 -0.00000 0.00000 -0.00000 -0.00000 2.06940 A61 2.09001 -0.00000 0.00000 0.00000 0.00000 2.09001 A62 2.09986 0.00000 0.00000 -0.00000 -0.00000 2.09986 A63 2.09332 -0.00000 0.00000 -0.00000 -0.00000 2.09332 A64 2.09530 -0.00000 0.00000 -0.00000 -0.00000 2.09530 A65 2.09279 0.00000 0.00000 0.00000 0.00000 2.09279 A66 2.09509 0.00000 0.00000 0.00000 0.00000 2.09509 A67 2.08961 -0.00000 0.00000 0.00000 0.00000 2.08961 A68 2.09299 -0.00000 0.00000 -0.00000 -0.00000 2.09299 A69 2.10059 0.00000 0.00000 0.00000 0.00000 2.10059 A70 2.10656 0.00000 0.00000 0.00000 0.00000 2.10656 A71 2.07776 0.00000 0.00000 0.00000 0.00000 2.07776 A72 2.09887 -0.00000 0.00000 -0.00000 -0.00000 2.09887 A73 3.14103 0.00000 0.00000 0.00000 0.00000 3.14104 A74 3.14140 -0.00000 0.00000 0.00000 0.00000 3.14140 D1 -0.00587 0.00000 0.00000 0.00000 0.00000 -0.00587 D2 3.08322 0.00000 0.00000 0.00000 0.00000 3.08322 D3 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D4 3.13368 -0.00000 0.00000 0.00000 0.00000 3.13368 D5 -2.88767 0.00000 0.00000 0.00000 0.00000 -2.88767 D6 -0.78937 -0.00000 0.00000 0.00000 0.00000 -0.78937 D7 1.28275 0.00000 0.00000 0.00000 0.00000 1.28275 D8 0.00254 0.00000 0.00000 0.00000 0.00000 0.00254 D9 3.13691 -0.00000 0.00000 -0.00000 -0.00000 3.13691 D10 -0.00479 0.00000 0.00000 -0.00000 -0.00000 -0.00479 D11 3.13760 -0.00000 0.00000 0.00000 0.00000 3.13760 D12 -0.00371 0.00000 0.00000 0.00000 0.00000 -0.00371 D13 -3.11301 0.00000 0.00000 0.00000 0.00000 -3.11300 D14 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D15 -3.13381 -0.00000 0.00000 -0.00000 -0.00000 -3.13381 D16 0.00565 -0.00000 0.00000 -0.00000 -0.00000 0.00565 D17 -3.13670 -0.00000 0.00000 -0.00000 -0.00000 -3.13670 D18 3.11148 -0.00000 0.00000 -0.00000 -0.00000 3.11148 D19 -0.03087 -0.00000 0.00000 -0.00000 -0.00000 -0.03087 D20 1.78450 -0.00000 0.00000 0.00000 0.00000 1.78451 D21 -0.33169 0.00000 0.00000 0.00000 0.00000 -0.33168 D22 -2.40829 0.00000 0.00000 0.00000 0.00000 -2.40829 D23 -1.31783 -0.00000 0.00000 0.00000 0.00000 -1.31783 D24 2.84917 0.00000 0.00000 0.00000 0.00000 2.84917 D25 0.77256 0.00000 0.00000 0.00000 0.00000 0.77256 D26 0.01030 -0.00000 0.00000 -0.00000 -0.00000 0.01029 D27 -3.08101 -0.00000 0.00000 -0.00000 -0.00000 -3.08101 D28 -0.01048 -0.00000 0.00000 0.00000 0.00000 -0.01048 D29 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14124 D30 1.13830 -0.00000 0.00000 0.00000 0.00000 1.13830 D31 -0.97254 0.00000 0.00000 0.00000 0.00000 -0.97254 D32 -3.02178 0.00000 0.00000 0.00000 0.00000 -3.02177 D33 -3.05331 -0.00000 0.00000 0.00000 0.00000 -3.05331 D34 1.11904 0.00000 0.00000 0.00000 0.00000 1.11904 D35 -0.93020 0.00000 0.00000 0.00000 0.00000 -0.93020 D36 -0.96681 -0.00000 0.00000 0.00000 0.00000 -0.96681 D37 -3.07764 0.00000 0.00000 0.00000 0.00000 -3.07764 D38 1.15630 0.00000 0.00000 0.00000 0.00000 1.15631 D39 -0.04753 -0.00000 0.00000 0.00000 0.00000 -0.04753 D40 -3.13099 -0.00000 0.00000 -0.00000 -0.00000 -3.13099 D41 1.99401 0.00000 0.00000 0.00000 0.00000 1.99401 D42 -1.08944 0.00000 0.00000 0.00000 0.00000 -1.08944 D43 -2.18343 -0.00000 0.00000 0.00000 0.00000 -2.18343 D44 1.01629 -0.00000 0.00000 -0.00000 -0.00000 1.01629 D45 0.10671 -0.00000 0.00000 -0.00000 -0.00000 0.10671 D46 -3.02533 -0.00000 0.00000 -0.00000 -0.00000 -3.02533 D47 -1.94464 -0.00000 0.00000 -0.00000 -0.00000 -1.94464 D48 1.20651 -0.00000 0.00000 -0.00000 -0.00000 1.20650 D49 2.23879 -0.00000 0.00000 -0.00000 -0.00000 2.23879 D50 -0.89325 -0.00000 0.00000 -0.00000 -0.00000 -0.89325 D51 -3.10837 -0.00000 0.00000 -0.00000 -0.00000 -3.10837 D52 -0.03198 -0.00000 0.00000 -0.00000 -0.00000 -0.03198 D53 -0.02292 -0.00000 0.00000 -0.00000 -0.00000 -0.02292 D54 3.05347 -0.00000 0.00000 -0.00000 -0.00000 3.05347 D55 0.05954 0.00000 0.00000 0.00000 0.00000 0.05954 D56 -3.12445 0.00000 0.00000 0.00000 0.00000 -3.12445 D57 -3.02482 0.00000 0.00000 0.00000 0.00000 -3.02482 D58 0.07438 0.00000 0.00000 0.00000 0.00000 0.07438 D59 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D60 -0.05975 0.00000 0.00000 0.00000 0.00000 -0.05974 D61 0.06246 -0.00000 0.00000 0.00000 0.00000 0.06246 D62 -3.13865 0.00000 0.00000 0.00000 0.00000 -3.13865 D63 -3.11027 -0.00000 0.00000 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-0.00005 0.07533 D82 -3.06632 -0.00000 0.00000 -0.00004 -0.00004 -3.06636 D83 -3.13895 0.00000 0.00000 -0.00000 -0.00000 -3.13895 D84 0.00829 -0.00000 0.00000 -0.00000 -0.00000 0.00829 D85 0.00274 0.00000 0.00000 -0.00000 -0.00000 0.00274 D86 -3.13320 -0.00000 0.00000 -0.00000 -0.00000 -3.13321 D87 3.13923 0.00000 0.00000 0.00000 0.00000 3.13923 D88 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D89 -0.00245 0.00000 0.00000 0.00000 0.00000 -0.00245 D90 3.14026 -0.00000 0.00000 0.00000 0.00000 3.14026 D91 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13505 -0.00000 0.00000 0.00000 0.00000 3.13505 D94 -0.00463 0.00000 0.00000 0.00000 0.00000 -0.00463 D95 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D96 3.14135 0.00000 0.00000 -0.00000 -0.00000 3.14135 D97 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D98 -0.00215 0.00000 0.00000 0.00000 0.00000 -0.00215 D99 0.00130 0.00000 0.00000 -0.00000 -0.00000 0.00130 D100 -3.14099 0.00000 0.00000 -0.00000 -0.00000 -3.14099 D101 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D102 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D103 0.00045 -0.00000 0.00000 -0.00000 -0.00000 0.00045 D104 3.14091 0.00000 0.00000 -0.00000 -0.00000 3.14091 D105 -3.14043 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D106 0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000174 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.892419D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188322 5.347828 7.722860 2 9 0 -0.344100 7.422886 1.453292 3 9 0 2.950002 10.166725 4.809989 4 8 0 2.719537 5.927453 5.037976 5 1 0 1.771477 5.742801 4.994546 6 7 0 5.179233 6.080589 1.628694 7 7 0 4.919253 8.144676 2.520667 8 7 0 4.750546 7.192492 3.465946 9 7 0 1.879738 7.719597 8.749509 10 7 0 -0.096613 9.160467 15.950376 11 6 0 5.173790 7.427127 1.441482 12 6 0 4.904925 5.972076 2.915318 13 6 0 4.413378 7.545214 4.822133 14 6 0 2.912833 7.320034 5.134175 15 6 0 2.012010 8.104084 4.118705 16 6 0 1.196085 7.402871 3.224933 17 6 0 0.435476 8.112348 2.306445 18 6 0 0.408428 9.509754 2.296068 19 6 0 1.248393 10.183495 3.158240 20 6 0 2.047281 9.496755 4.029118 21 6 0 2.560832 7.839702 6.471363 22 6 0 2.201602 7.117190 7.595874 23 6 0 1.753348 5.496160 9.349037 24 6 0 1.635895 6.839036 9.731223 25 6 0 1.266572 7.314691 11.074062 26 6 0 1.078545 6.427622 12.143040 27 6 0 0.727792 6.898029 13.398740 28 6 0 0.560136 8.274458 13.603994 29 6 0 0.748143 9.170791 12.542205 30 6 0 1.098303 8.689878 11.291069 31 6 0 0.197997 8.763488 14.898062 32 1 0 5.368835 7.893640 0.485284 33 1 0 4.809627 5.058647 3.484114 34 1 0 1.179782 6.320351 3.182983 35 1 0 -0.313686 10.013200 1.654326 36 1 0 2.573271 8.916984 6.600304 37 1 0 1.594815 4.613720 9.953843 38 1 0 1.209297 5.359450 12.007182 39 1 0 0.584585 6.206681 14.221888 40 1 0 0.618397 10.235450 12.703570 41 1 0 1.245199 9.375153 10.463899 42 1 0 4.669885 8.593175 4.962547 43 1 0 4.995837 6.929229 5.511915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072942 0.000000 3 F 5.682142 5.444922 0.000000 4 O 2.797634 4.946934 4.251649 0.000000 5 H 2.788093 4.454081 4.581930 0.966850 0.000000 6 N 6.827983 5.686804 5.637962 4.206752 4.801652 7 N 6.507162 5.418778 3.634230 4.011443 4.668787 8 N 5.299915 5.482634 3.727529 2.862971 3.648708 9 N 2.602791 7.633366 4.759592 4.206248 4.244903 10 N 9.351426 14.602941 11.593215 11.724485 11.627572 11 C 7.258940 5.517904 4.878264 4.605122 5.199707 12 C 5.557165 5.638673 5.000658 3.046899 3.767526 13 C 4.265396 5.830751 3.002321 2.352199 3.202821 14 C 3.334037 4.916004 2.865331 1.409220 1.951885 15 C 4.540700 3.622115 2.369006 2.466450 2.529943 16 C 5.043717 2.347612 3.636965 2.790142 2.493680 17 C 6.328711 1.345721 4.100126 4.177554 3.824335 18 C 7.066804 2.373096 3.634695 5.068744 4.830075 19 C 6.715869 3.614394 2.371503 4.879710 4.833778 20 C 5.556727 4.080994 1.368768 3.769568 3.885909 21 C 2.813262 5.813210 2.885594 2.395096 2.683481 22 C 1.773963 6.656227 4.197727 2.868200 2.973359 23 C 1.689869 8.393709 6.621866 4.439007 4.361508 24 C 2.561718 8.531436 6.084319 4.902227 4.863767 25 C 3.993586 9.755264 7.085664 6.361593 6.299705 26 C 4.683540 10.829828 8.441379 7.309237 7.214576 27 C 6.062333 12.004922 9.454588 8.649360 8.547181 28 C 6.767857 12.214023 9.307344 9.140465 9.055343 29 C 6.317851 11.278836 8.101063 8.409464 8.352574 30 C 5.008947 10.023355 6.900308 7.025707 6.984599 31 C 8.192170 13.522312 10.550442 10.565157 10.472823 32 H 8.305379 5.813457 5.451673 5.622426 6.156341 33 H 4.992177 6.022854 5.595409 2.745503 3.461189 34 H 4.751151 2.555315 4.536014 2.442583 1.991338 35 H 8.053126 2.598281 4.542404 6.110880 5.808725 36 H 3.761275 6.102059 2.215628 3.376323 3.646474 37 H 2.422489 9.160250 7.689709 5.211204 5.089270 38 H 4.394774 10.865330 8.828336 7.153550 7.045571 39 H 6.748849 12.859963 10.481459 9.432933 9.314921 40 H 7.152691 11.636394 8.231022 9.040739 8.996808 41 H 4.962068 9.355654 5.958157 6.595525 6.586712 42 H 4.930493 6.230930 2.336093 3.303880 4.065271 43 H 3.907845 6.725403 3.893523 2.531742 3.474447 6 7 8 9 10 6 N 0.000000 7 N 2.263551 0.000000 8 N 2.189885 1.352283 0.000000 9 N 8.017420 6.943905 6.036176 0.000000 10 N 15.570189 14.371772 13.536206 7.604903 0.000000 11 C 1.359502 1.320721 2.081500 8.021445 15.533499 12 C 1.320008 2.208199 1.347753 6.800249 14.321102 13 C 3.595791 2.431462 1.441298 4.676968 12.115562 14 C 4.354445 3.396495 2.485245 3.781214 11.376913 15 C 4.508435 3.317745 2.959167 4.648620 12.064438 16 C 4.490198 3.861120 3.568829 5.575719 12.911124 17 C 5.204865 4.489007 4.561842 6.614622 13.694471 18 C 5.913133 4.718201 5.058883 6.856845 13.668109 19 C 5.884289 4.247175 4.615827 6.142612 12.903270 20 C 5.219325 3.514508 3.596447 5.046629 12.117169 21 C 5.779442 4.611199 3.774422 2.380812 9.932679 22 C 6.748930 5.847997 4.853771 1.340659 8.902499 23 C 8.466519 7.978987 6.817001 2.306314 7.773492 24 C 8.875892 8.029773 7.005689 1.341122 6.860648 25 C 10.297907 9.337640 8.368777 2.437922 5.389212 26 C 11.291038 10.501875 9.453072 3.718489 4.831692 27 C 12.610215 11.724118 10.720525 4.859763 3.508435 28 C 13.021403 11.910452 11.023167 5.061150 2.592651 29 C 12.177382 10.903315 10.114908 4.215567 3.511318 30 C 10.808509 9.582111 8.764336 2.830478 4.833055 31 C 14.425214 13.261715 12.405120 6.459308 1.162649 32 H 2.151857 2.099506 3.123817 8.972263 16.451293 33 H 2.150246 3.234783 2.134740 6.587055 14.010846 34 H 4.297547 4.213131 3.686605 5.782218 13.141604 35 H 6.755609 5.623662 6.073286 7.772602 14.323104 36 H 6.289124 4.769018 4.187911 2.556131 9.726839 37 H 9.181932 8.875339 7.661692 3.343363 7.713121 38 H 11.135234 10.560077 9.426197 4.078261 5.630445 39 H 13.405791 12.627896 11.576586 5.823510 3.489492 40 H 12.677420 11.249898 10.567306 4.853359 3.494077 41 H 10.217222 8.837855 8.125442 2.466300 5.652254 42 H 4.205603 2.495218 2.051398 4.784260 11.990568 43 H 3.979099 3.229666 2.077370 4.562540 11.826789 11 12 13 14 15 11 C 0.000000 12 C 2.088457 0.000000 13 C 3.467127 2.520382 0.000000 14 C 4.331209 3.272422 1.549100 0.000000 15 C 4.197933 3.789796 2.563925 1.567608 0.000000 16 C 4.359291 3.987296 3.594758 2.568909 1.398665 17 C 4.865111 4.992741 4.740678 3.842020 2.402044 18 C 5.270325 5.754748 5.126407 4.372845 2.805244 19 C 5.094464 5.582588 4.443669 3.856694 2.414448 20 C 4.555686 4.672263 3.167933 2.590067 1.395995 21 C 5.683086 4.650619 2.497721 1.477170 2.430247 22 C 6.841527 5.525110 3.573345 2.570400 3.619476 23 C 8.829353 7.179950 5.636244 4.736664 5.850175 24 C 9.032295 7.608860 5.684388 4.795287 5.765602 25 C 10.395460 9.033567 7.003010 6.163802 7.039588 26 C 11.501886 9.999978 8.121933 7.299671 8.250565 27 C 12.768040 11.322896 9.357381 8.558944 9.445784 28 C 13.035738 11.765456 9.617710 8.842168 9.597274 29 C 12.076951 10.963009 8.699193 7.936629 8.584321 30 C 10.733987 9.593228 7.358472 6.563256 7.254020 31 C 14.409161 13.173204 10.989903 10.236571 10.950799 32 H 1.081662 3.132520 4.454498 5.288965 4.951192 33 H 3.148755 1.080261 2.851373 3.381479 4.183784 34 H 4.495540 3.750951 3.826650 2.794635 2.179423 35 H 6.070047 6.719724 6.202507 5.456457 3.889313 36 H 5.966223 5.261960 2.903384 2.194330 2.670984 37 H 9.653218 7.895746 6.547703 5.682474 6.812160 38 H 11.472859 9.833360 8.165086 7.347390 8.390794 39 H 13.634114 12.106152 10.237516 9.447054 10.378438 40 H 12.468877 11.504806 9.151847 8.429699 8.954596 41 H 10.031582 9.052933 6.724251 5.950670 6.516525 42 H 3.743191 3.334149 1.087995 2.176597 2.831179 43 H 4.104631 2.768885 1.092930 2.152747 3.496361 16 17 18 19 20 16 C 0.000000 17 C 1.387625 0.000000 18 C 2.433546 1.397706 0.000000 19 C 2.781916 2.382444 1.379424 0.000000 20 C 2.399083 2.735342 2.385261 1.366844 0.000000 21 C 3.548615 4.683804 4.985480 4.265284 2.995684 22 C 4.494197 5.664592 6.085045 5.477539 4.290442 23 C 6.438225 7.627538 8.225699 7.781521 6.662785 24 C 6.545469 7.628215 7.995057 7.385098 6.304500 25 C 7.849941 8.842968 9.088888 8.419656 7.416343 26 C 8.972043 10.000522 10.339799 9.739716 8.728904 27 C 10.197084 11.162394 11.410189 10.767226 9.812454 28 C 10.434989 11.299400 11.376210 10.641048 9.766466 29 C 9.494090 10.295088 10.257369 9.451699 8.617811 30 C 8.168751 9.027533 9.058596 8.270207 7.368008 31 C 11.794465 12.610678 12.625824 11.871949 11.049502 32 H 5.015812 5.263315 5.522355 5.419056 5.114827 33 H 4.315119 5.463075 6.371370 6.249212 5.255891 34 H 1.083455 2.129217 3.399102 3.863833 3.399712 35 H 3.400005 2.144701 1.089376 2.175051 3.388291 36 H 3.947444 4.863624 4.854315 3.899636 2.687713 37 H 7.294970 8.489238 9.166252 8.793329 7.690977 38 H 9.016853 10.113434 10.591135 10.078527 9.026019 39 H 11.078711 12.067792 12.376046 11.775398 10.810025 40 H 9.909682 10.613258 10.434885 9.566239 8.822330 41 H 7.502995 8.294238 8.211685 7.350244 6.485718 42 H 4.062440 5.021582 5.109818 4.182254 2.926739 43 H 4.460128 5.698395 6.168071 5.493029 4.181490 21 22 23 24 25 21 C 0.000000 22 C 1.384049 0.000000 23 C 3.798056 2.429456 0.000000 24 C 3.533203 2.226457 1.401135 0.000000 25 C 4.809946 3.607087 2.553374 1.471687 0.000000 26 C 6.029847 4.734288 3.021495 2.509335 1.401771 27 C 7.227401 5.991111 4.406483 3.778731 2.422400 28 C 7.420661 6.334918 5.219900 4.268026 2.796562 29 C 6.474006 5.549415 4.970883 3.758564 2.422668 30 C 5.107969 4.164743 3.794787 2.479463 1.402336 31 C 8.800319 7.748980 6.624668 5.698007 4.226564 32 H 6.612181 7.822705 9.868423 10.026685 11.370398 33 H 4.659936 5.286394 6.627939 7.229712 8.674692 34 H 3.876748 4.599204 6.247278 6.584567 7.953953 35 H 6.015879 7.072166 9.158868 8.894518 9.925250 36 H 1.085042 2.090109 4.464286 3.872879 4.928419 37 H 4.844359 3.492216 1.081491 2.236801 2.942427 38 H 6.214787 4.851181 2.716692 2.747935 2.167247 39 H 8.163513 6.880977 5.061178 4.655234 3.406113 40 H 6.953636 6.190206 5.916239 4.626638 3.406796 41 H 4.475359 3.773416 4.067889 2.668585 2.149013 42 H 2.700436 3.899405 6.110564 5.917970 7.111096 43 H 2.771056 3.490839 5.224072 5.394433 6.707718 26 27 28 29 30 26 C 0.000000 27 C 1.386035 0.000000 28 C 2.411211 1.401712 0.000000 29 C 2.791680 2.428892 1.402197 0.000000 30 C 2.417447 2.791108 2.410772 1.385363 0.000000 31 C 3.717766 2.451242 1.430003 2.453288 3.718383 32 H 12.508360 13.758193 13.977452 12.975024 11.646305 33 H 9.527437 10.878626 11.437289 10.744970 9.375943 34 H 8.961271 10.242055 10.620732 9.793179 8.447624 35 H 11.171741 12.195090 12.107078 10.971920 9.829125 36 H 6.257240 7.328076 7.315546 6.221068 4.922436 37 H 2.889525 4.223400 5.272111 5.308801 4.318537 38 H 1.084686 2.129673 3.386516 3.876240 3.408356 39 H 2.148121 1.084455 2.158262 3.410871 3.875549 40 H 3.876273 3.410808 2.158622 1.084606 2.148084 41 H 3.396355 3.875196 3.397210 2.146668 1.084153 42 H 8.315457 9.464829 9.574248 8.553650 7.267444 43 H 7.718070 8.967675 9.325600 8.514251 7.189525 31 32 33 34 35 31 C 0.000000 32 H 15.336961 0.000000 33 H 12.855784 4.164478 0.000000 34 H 12.007327 5.225035 3.854654 0.000000 35 H 13.312406 6.176588 7.358265 4.266659 0.000000 36 H 8.632397 6.801168 5.440468 4.512472 5.830858 37 H 6.604314 10.707694 7.238120 6.994954 10.083588 38 H 4.579016 12.509117 9.257189 8.876411 11.452444 39 H 2.672812 14.643400 11.596066 11.055524 13.162070 40 H 2.675669 13.316803 11.373833 10.309449 11.090715 41 H 4.597017 10.898257 8.947333 7.896064 8.969158 42 H 10.896846 4.585167 3.833820 4.529172 6.147908 43 H 10.699698 5.131884 2.765091 4.511866 7.251407 36 37 38 39 40 36 H 0.000000 37 H 5.542714 0.000000 38 H 6.614438 2.218318 0.000000 39 H 8.330016 4.666293 2.452140 0.000000 40 H 6.542915 6.333896 4.960796 4.305510 0.000000 41 H 4.111090 4.801419 4.302194 4.959648 2.479742 42 H 2.680092 7.085560 8.488788 10.398098 8.890167 43 H 3.317316 6.054689 7.680533 9.790038 9.045053 41 42 43 41 H 0.000000 42 H 6.527239 0.000000 43 H 6.676224 1.782348 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): 0.3150512 0.0583377 0.0552083 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 2801.3844956270 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-83015.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= 37192323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 35. Iteration 1 A*A^-1 deviation from orthogonality is 1.68D-15 for 1702 177. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 35. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 1737 546. Error on total polarization charges = 0.00821 SCF Done: E(RAPF) = -1753.54017657 A.U. after 5 cycles NFock= 5 Conv=0.50D-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 -0.000000009 0.000000040 2 9 -0.000001093 -0.000000426 0.000000547 3 9 -0.000000737 0.000000067 -0.000000206 4 8 -0.000000203 -0.000000025 -0.000000079 5 1 -0.000000142 -0.000000086 0.000000133 6 7 -0.000000912 0.000000200 -0.000000583 7 7 -0.000000990 0.000000207 -0.000000603 8 7 -0.000000673 0.000000219 -0.000000509 9 7 0.000000373 -0.000000007 0.000000003 10 7 0.000001686 -0.000000057 0.000000442 11 6 -0.000001110 0.000000308 -0.000000615 12 6 -0.000000630 0.000000253 -0.000000540 13 6 -0.000000423 0.000000211 -0.000000463 14 6 -0.000000304 0.000000118 -0.000000164 15 6 -0.000000630 -0.000000127 0.000000069 16 6 -0.000000776 -0.000000193 0.000000173 17 6 -0.000001037 -0.000000353 0.000000315 18 6 -0.000001190 -0.000000339 0.000000337 19 6 -0.000001079 -0.000000194 0.000000148 20 6 -0.000000895 -0.000000073 -0.000000102 21 6 -0.000000141 -0.000000004 -0.000000065 22 6 0.000000225 0.000000102 0.000000039 23 6 0.000000790 0.000000003 0.000000138 24 6 0.000000648 0.000000019 0.000000119 25 6 0.000000911 -0.000000007 0.000000204 26 6 0.000001239 -0.000000017 0.000000255 27 6 0.000001442 0.000000021 0.000000349 28 6 0.000001309 -0.000000035 0.000000323 29 6 0.000000953 -0.000000045 0.000000274 30 6 0.000000766 -0.000000016 0.000000203 31 6 0.000001527 -0.000000065 0.000000325 32 1 -0.000001372 0.000000237 -0.000000682 33 1 -0.000000402 0.000000250 -0.000000482 34 1 -0.000000617 -0.000000210 0.000000251 35 1 -0.000001397 -0.000000444 0.000000457 36 1 -0.000000228 0.000000042 -0.000000130 37 1 0.000001008 -0.000000011 0.000000201 38 1 0.000001346 0.000000005 0.000000255 39 1 0.000001701 -0.000000012 0.000000356 40 1 0.000000872 -0.000000062 0.000000251 41 1 0.000000508 -0.000000028 0.000000138 42 1 -0.000000522 0.000000260 -0.000000546 43 1 -0.000000220 0.000000325 -0.000000575 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001701 RMS 0.000000583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000064 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 44 DE= 7.00D-11 DEPred=-2.89D-12 R=-2.42D+01 Trust test=-2.42D+01 RLast= 8.96D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 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 --- 0.00064 0.00322 0.00461 0.00565 0.00886 Eigenvalues --- 0.01196 0.01494 0.01529 0.01711 0.01786 Eigenvalues --- 0.01812 0.01859 0.01936 0.02021 0.02062 Eigenvalues --- 0.02064 0.02123 0.02127 0.02132 0.02168 Eigenvalues --- 0.02171 0.02178 0.02200 0.02207 0.02250 Eigenvalues --- 0.02290 0.02332 0.02437 0.02478 0.02496 Eigenvalues --- 0.02516 0.03779 0.04485 0.04892 0.05503 Eigenvalues --- 0.05767 0.06230 0.06522 0.07208 0.07352 Eigenvalues --- 0.07759 0.08346 0.09449 0.11938 0.12759 Eigenvalues --- 0.15236 0.15673 0.15849 0.15945 0.15959 Eigenvalues --- 0.15992 0.16002 0.16005 0.16019 0.16080 Eigenvalues --- 0.16182 0.16601 0.18787 0.20722 0.22038 Eigenvalues --- 0.22687 0.22967 0.23252 0.23362 0.23707 Eigenvalues --- 0.23913 0.24159 0.24283 0.24752 0.24962 Eigenvalues --- 0.25093 0.25120 0.25405 0.25818 0.25950 Eigenvalues --- 0.27318 0.28110 0.31616 0.32997 0.34293 Eigenvalues --- 0.34456 0.34629 0.34965 0.35201 0.35318 Eigenvalues --- 0.35355 0.35374 0.35446 0.35529 0.35697 Eigenvalues --- 0.35822 0.35905 0.36292 0.36857 0.39657 Eigenvalues --- 0.40288 0.40846 0.41268 0.41721 0.42368 Eigenvalues --- 0.43118 0.43847 0.44650 0.45488 0.45613 Eigenvalues --- 0.46326 0.46538 0.46714 0.47071 0.48536 Eigenvalues --- 0.49356 0.50419 0.51521 0.51924 0.52171 Eigenvalues --- 0.53449 0.54183 0.54495 0.55524 0.56779 Eigenvalues --- 0.59859 0.65996 1.26267 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-6.87458666D-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= 6.44195583D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005286 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35230 0.00000 0.00000 0.00000 0.00000 3.35230 R2 3.19339 0.00000 0.00000 -0.00000 -0.00000 3.19339 R3 2.54305 -0.00000 0.00000 -0.00000 -0.00000 2.54305 R4 2.58660 0.00000 0.00000 0.00000 0.00000 2.58660 R5 1.82708 -0.00000 0.00000 -0.00000 -0.00000 1.82708 R6 2.66304 0.00000 0.00000 0.00000 0.00000 2.66304 R7 2.56909 0.00000 0.00000 0.00000 0.00000 2.56909 R8 2.49445 0.00000 0.00000 -0.00000 -0.00000 2.49445 R9 2.55544 0.00000 0.00000 0.00000 0.00000 2.55544 R10 2.49580 -0.00000 0.00000 -0.00000 -0.00000 2.49580 R11 2.54688 -0.00000 0.00000 0.00000 0.00000 2.54688 R12 2.72366 -0.00000 0.00000 -0.00000 -0.00000 2.72366 R13 2.53348 -0.00000 0.00000 0.00000 0.00000 2.53348 R14 2.53435 0.00000 0.00000 -0.00000 -0.00000 2.53435 R15 2.19709 0.00000 0.00000 -0.00000 -0.00000 2.19709 R16 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 R17 2.04140 -0.00000 0.00000 0.00000 0.00000 2.04140 R18 2.92738 -0.00000 0.00000 0.00000 0.00000 2.92738 R19 2.05601 -0.00000 0.00000 0.00000 0.00000 2.05601 R20 2.06534 -0.00000 0.00000 -0.00000 -0.00000 2.06534 R21 2.96235 0.00000 0.00000 -0.00000 -0.00000 2.96235 R22 2.79145 -0.00000 0.00000 0.00000 0.00000 2.79145 R23 2.64309 0.00000 0.00000 -0.00000 -0.00000 2.64309 R24 2.63805 0.00000 0.00000 0.00000 0.00000 2.63805 R25 2.62223 -0.00000 0.00000 0.00000 0.00000 2.62223 R26 2.04743 -0.00000 0.00000 -0.00000 -0.00000 2.04743 R27 2.64128 -0.00000 0.00000 -0.00000 -0.00000 2.64128 R28 2.60673 -0.00000 0.00000 0.00000 0.00000 2.60673 R29 2.05862 -0.00000 0.00000 -0.00000 -0.00000 2.05862 R30 2.58296 -0.00000 0.00000 -0.00000 -0.00000 2.58296 R31 2.61547 -0.00000 0.00000 -0.00000 -0.00000 2.61547 R32 2.05043 -0.00000 0.00000 -0.00000 -0.00000 2.05043 R33 2.64776 0.00000 0.00000 -0.00000 -0.00000 2.64776 R34 2.04372 0.00000 0.00000 0.00000 0.00000 2.04372 R35 2.78109 0.00000 0.00000 -0.00000 -0.00000 2.78109 R36 2.64896 0.00000 0.00000 -0.00000 -0.00000 2.64896 R37 2.65003 -0.00000 0.00000 -0.00000 -0.00000 2.65003 R38 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R39 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R40 2.64885 -0.00000 0.00000 -0.00000 -0.00000 2.64885 R41 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 R42 2.64977 -0.00000 0.00000 0.00000 0.00000 2.64977 R43 2.70231 -0.00000 0.00000 -0.00000 -0.00000 2.70231 R44 2.61796 -0.00000 0.00000 0.00000 0.00000 2.61796 R45 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R46 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 A1 1.55406 -0.00000 0.00000 -0.00000 -0.00000 1.55406 A2 1.90318 -0.00000 0.00000 -0.00000 -0.00000 1.90318 A3 1.78730 -0.00000 0.00000 0.00000 0.00000 1.78730 A4 1.78511 0.00000 0.00000 0.00000 0.00000 1.78511 A5 1.91530 -0.00000 0.00000 -0.00000 -0.00000 1.91530 A6 2.11135 0.00000 0.00000 0.00000 0.00000 2.11135 A7 2.25599 -0.00000 0.00000 0.00000 0.00000 2.25599 A8 1.95899 0.00000 0.00000 -0.00000 -0.00000 1.95899 A9 2.01127 -0.00000 0.00000 -0.00000 -0.00000 2.01127 A10 2.15100 0.00000 0.00000 -0.00000 -0.00000 2.15100 A11 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 A12 1.92579 0.00000 0.00000 0.00000 0.00000 1.92579 A13 2.21563 0.00000 0.00000 0.00000 0.00000 2.21563 A14 2.14177 -0.00000 0.00000 -0.00000 -0.00000 2.14177 A15 1.96121 -0.00000 0.00000 0.00000 0.00000 1.96121 A16 1.87759 0.00000 0.00000 0.00000 0.00000 1.87759 A17 1.90844 0.00000 0.00000 -0.00000 -0.00000 1.90844 A18 1.92025 0.00000 0.00000 -0.00000 -0.00000 1.92025 A19 1.88301 -0.00000 0.00000 -0.00000 -0.00000 1.88301 A20 1.91322 -0.00000 0.00000 -0.00000 -0.00000 1.91322 A21 1.83668 -0.00000 0.00000 -0.00000 -0.00000 1.83668 A22 1.95111 0.00000 0.00000 0.00000 0.00000 1.95111 A23 1.95709 -0.00000 0.00000 -0.00000 -0.00000 1.95709 A24 1.93205 0.00000 0.00000 -0.00000 -0.00000 1.93205 A25 1.94124 0.00000 0.00000 -0.00000 -0.00000 1.94124 A26 1.84783 -0.00000 0.00000 0.00000 0.00000 1.84783 A27 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A28 2.12471 -0.00000 0.00000 0.00000 0.00000 2.12471 A29 2.06449 -0.00000 0.00000 -0.00000 -0.00000 2.06449 A30 2.07877 0.00000 0.00000 0.00000 0.00000 2.07877 A31 2.13463 -0.00000 0.00000 -0.00000 -0.00000 2.13463 A32 2.06800 0.00000 0.00000 0.00000 0.00000 2.06800 A33 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 A34 2.09014 -0.00000 0.00000 -0.00000 -0.00000 2.09014 A35 2.12551 -0.00000 0.00000 0.00000 0.00000 2.12551 A36 2.06223 0.00000 0.00000 0.00000 0.00000 2.06223 A37 2.07059 -0.00000 0.00000 -0.00000 -0.00000 2.07059 A38 2.14851 -0.00000 0.00000 0.00000 0.00000 2.14851 A39 2.10451 -0.00000 0.00000 -0.00000 -0.00000 2.10451 A40 2.05822 -0.00000 0.00000 -0.00000 -0.00000 2.05822 A41 2.09790 -0.00000 0.00000 -0.00000 -0.00000 2.09790 A42 2.12628 0.00000 0.00000 0.00000 0.00000 2.12628 A43 2.23152 0.00000 0.00000 -0.00000 -0.00000 2.23152 A44 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 A45 2.00945 0.00000 0.00000 0.00000 0.00000 2.00945 A46 1.96576 0.00000 0.00000 0.00000 0.00000 1.96576 A47 2.19048 -0.00000 0.00000 -0.00000 -0.00000 2.19048 A48 2.12573 0.00000 0.00000 0.00000 0.00000 2.12573 A49 1.94786 -0.00000 0.00000 -0.00000 -0.00000 1.94786 A50 2.09933 0.00000 0.00000 0.00000 0.00000 2.09933 A51 2.23596 0.00000 0.00000 -0.00000 -0.00000 2.23596 A52 1.99805 0.00000 0.00000 0.00000 0.00000 1.99805 A53 2.09594 0.00000 0.00000 0.00000 0.00000 2.09594 A54 2.18914 -0.00000 0.00000 -0.00000 -0.00000 2.18914 A55 2.12346 0.00000 0.00000 -0.00000 -0.00000 2.12346 A56 2.08089 -0.00000 0.00000 0.00000 0.00000 2.08089 A57 2.07884 -0.00000 0.00000 0.00000 0.00000 2.07884 A58 2.10604 -0.00000 0.00000 -0.00000 -0.00000 2.10604 A59 2.10773 0.00000 0.00000 -0.00000 -0.00000 2.10773 A60 2.06940 0.00000 0.00000 0.00000 0.00000 2.06940 A61 2.09001 0.00000 0.00000 -0.00000 -0.00000 2.09001 A62 2.09986 -0.00000 0.00000 0.00000 0.00000 2.09986 A63 2.09332 0.00000 0.00000 0.00000 0.00000 2.09332 A64 2.09530 0.00000 0.00000 0.00000 0.00000 2.09530 A65 2.09279 -0.00000 0.00000 -0.00000 -0.00000 2.09279 A66 2.09509 -0.00000 0.00000 -0.00000 -0.00000 2.09509 A67 2.08961 0.00000 0.00000 -0.00000 -0.00000 2.08961 A68 2.09299 0.00000 0.00000 0.00000 0.00000 2.09299 A69 2.10059 -0.00000 0.00000 0.00000 0.00000 2.10059 A70 2.10656 -0.00000 0.00000 -0.00000 -0.00000 2.10656 A71 2.07776 -0.00000 0.00000 0.00000 0.00000 2.07776 A72 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A73 3.14104 -0.00000 0.00000 -0.00000 -0.00000 3.14103 A74 3.14140 0.00000 0.00000 -0.00000 -0.00000 3.14140 D1 -0.00587 -0.00000 0.00000 -0.00000 -0.00000 -0.00587 D2 3.08322 -0.00000 0.00000 -0.00000 -0.00000 3.08322 D3 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D4 3.13368 0.00000 0.00000 -0.00001 -0.00001 3.13367 D5 -2.88767 -0.00000 0.00000 -0.00000 -0.00000 -2.88767 D6 -0.78937 0.00000 0.00000 -0.00000 -0.00000 -0.78937 D7 1.28275 -0.00000 0.00000 -0.00000 -0.00000 1.28275 D8 0.00254 -0.00000 0.00000 -0.00000 -0.00000 0.00254 D9 3.13691 0.00000 0.00000 -0.00000 -0.00000 3.13691 D10 -0.00479 -0.00000 0.00000 -0.00000 -0.00000 -0.00479 D11 3.13760 0.00000 0.00000 -0.00000 -0.00000 3.13760 D12 -0.00371 -0.00000 0.00000 -0.00000 -0.00000 -0.00371 D13 -3.11300 -0.00000 0.00000 -0.00000 -0.00000 -3.11301 D14 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D15 -3.13381 0.00000 0.00000 0.00000 0.00000 -3.13381 D16 0.00565 0.00000 0.00000 0.00000 0.00000 0.00565 D17 -3.13670 0.00000 0.00000 0.00000 0.00000 -3.13670 D18 3.11148 0.00000 0.00000 0.00000 0.00000 3.11148 D19 -0.03087 0.00000 0.00000 0.00000 0.00000 -0.03087 D20 1.78451 0.00000 0.00000 -0.00000 -0.00000 1.78451 D21 -0.33168 -0.00000 0.00000 -0.00000 -0.00000 -0.33169 D22 -2.40829 -0.00000 0.00000 -0.00000 -0.00000 -2.40829 D23 -1.31783 0.00000 0.00000 -0.00000 -0.00000 -1.31783 D24 2.84917 -0.00000 0.00000 -0.00000 -0.00000 2.84917 D25 0.77256 -0.00000 0.00000 -0.00000 -0.00000 0.77256 D26 0.01029 0.00000 0.00000 0.00000 0.00000 0.01030 D27 -3.08101 0.00000 0.00000 0.00001 0.00001 -3.08101 D28 -0.01048 -0.00000 0.00000 -0.00000 -0.00000 -0.01049 D29 3.14124 -0.00000 0.00000 0.00000 0.00000 3.14124 D30 1.13830 0.00000 0.00000 -0.00000 -0.00000 1.13830 D31 -0.97254 -0.00000 0.00000 -0.00000 -0.00000 -0.97254 D32 -3.02177 -0.00000 0.00000 -0.00000 -0.00000 -3.02178 D33 -3.05331 0.00000 0.00000 -0.00000 -0.00000 -3.05331 D34 1.11904 -0.00000 0.00000 -0.00000 -0.00000 1.11904 D35 -0.93020 -0.00000 0.00000 -0.00000 -0.00000 -0.93020 D36 -0.96681 0.00000 0.00000 -0.00000 -0.00000 -0.96681 D37 -3.07764 -0.00000 0.00000 -0.00000 -0.00000 -3.07764 D38 1.15631 -0.00000 0.00000 -0.00000 -0.00000 1.15630 D39 -0.04753 0.00000 0.00000 -0.00000 -0.00000 -0.04753 D40 -3.13099 0.00000 0.00000 -0.00000 -0.00000 -3.13099 D41 1.99401 -0.00000 0.00000 -0.00000 -0.00000 1.99401 D42 -1.08944 -0.00000 0.00000 -0.00000 -0.00000 -1.08945 D43 -2.18343 0.00000 0.00000 -0.00000 -0.00000 -2.18343 D44 1.01629 0.00000 0.00000 -0.00000 -0.00000 1.01629 D45 0.10671 0.00000 0.00000 0.00001 0.00001 0.10671 D46 -3.02533 0.00000 0.00000 0.00000 0.00000 -3.02533 D47 -1.94464 0.00000 0.00000 0.00001 0.00001 -1.94464 D48 1.20650 0.00000 0.00000 0.00001 0.00001 1.20651 D49 2.23879 0.00000 0.00000 0.00001 0.00001 2.23880 D50 -0.89325 0.00000 0.00000 0.00000 0.00000 -0.89324 D51 -3.10837 0.00000 0.00000 0.00000 0.00000 -3.10837 D52 -0.03198 0.00000 0.00000 0.00000 0.00000 -0.03198 D53 -0.02292 0.00000 0.00000 0.00000 0.00000 -0.02292 D54 3.05347 0.00000 0.00000 0.00000 0.00000 3.05347 D55 0.05954 -0.00000 0.00000 -0.00000 -0.00000 0.05954 D56 -3.12445 -0.00000 0.00000 -0.00000 -0.00000 -3.12445 D57 -3.02482 -0.00000 0.00000 -0.00000 -0.00000 -3.02482 D58 0.07438 0.00000 0.00000 -0.00000 -0.00000 0.07438 D59 3.14136 -0.00000 0.00000 0.00000 0.00000 3.14136 D60 -0.05974 -0.00000 0.00000 0.00000 0.00000 -0.05974 D61 0.06246 -0.00000 0.00000 -0.00000 -0.00000 0.06246 D62 -3.13865 -0.00000 0.00000 0.00000 0.00000 -3.13865 D63 -3.11027 0.00000 0.00000 -0.00000 -0.00000 -3.11027 D64 0.09459 0.00000 0.00000 -0.00000 -0.00000 0.09458 D65 0.09164 0.00000 0.00000 -0.00000 -0.00000 0.09164 D66 -2.98669 0.00000 0.00000 -0.00000 -0.00000 -2.98669 D67 -0.04002 -0.00000 0.00000 0.00000 0.00000 -0.04002 D68 3.03529 0.00000 0.00000 0.00000 0.00000 3.03529 D69 3.05567 0.00000 0.00000 0.00000 0.00000 3.05567 D70 -0.04259 -0.00000 0.00000 0.00000 0.00000 -0.04259 D71 0.07943 0.00000 0.00000 -0.00000 -0.00000 0.07943 D72 -3.11918 0.00000 0.00000 -0.00001 -0.00001 -3.11919 D73 -3.07156 0.00000 0.00000 -0.00000 -0.00000 -3.07156 D74 0.01301 0.00000 0.00000 -0.00000 -0.00000 0.01300 D75 0.00590 -0.00000 0.00000 0.00000 0.00000 0.00590 D76 3.13674 -0.00000 0.00000 -0.00000 -0.00000 3.13673 D77 -3.12698 -0.00000 0.00000 0.00001 0.00001 -3.12697 D78 0.00386 0.00000 0.00000 0.00001 0.00001 0.00386 D79 -3.07758 0.00000 0.00000 0.00008 0.00008 -3.07750 D80 0.06392 0.00000 0.00000 0.00008 0.00008 0.06400 D81 0.07533 0.00000 0.00000 0.00008 0.00008 0.07541 D82 -3.06636 0.00000 0.00000 0.00008 0.00008 -3.06628 D83 -3.13895 -0.00000 0.00000 0.00000 0.00000 -3.13895 D84 0.00829 0.00000 0.00000 0.00001 0.00001 0.00829 D85 0.00274 -0.00000 0.00000 0.00000 0.00000 0.00274 D86 -3.13321 0.00000 0.00000 0.00001 0.00001 -3.13320 D87 3.13923 -0.00000 0.00000 -0.00000 -0.00000 3.13923 D88 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00124 D89 -0.00245 -0.00000 0.00000 -0.00000 -0.00000 -0.00245 D90 3.14026 0.00000 0.00000 -0.00000 -0.00000 3.14026 D91 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00102 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13505 0.00000 0.00000 -0.00001 -0.00001 3.13504 D94 -0.00463 -0.00000 0.00000 -0.00001 -0.00001 -0.00463 D95 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D96 3.14135 -0.00000 0.00000 0.00000 0.00000 3.14135 D97 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D98 -0.00215 -0.00000 0.00000 -0.00000 -0.00000 -0.00215 D99 0.00130 -0.00000 0.00000 0.00000 0.00000 0.00130 D100 -3.14099 -0.00000 0.00000 0.00000 0.00000 -3.14099 D101 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D102 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D103 0.00045 0.00000 0.00000 0.00000 0.00000 0.00045 D104 3.14091 0.00000 0.00000 0.00000 0.00000 3.14092 D105 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14043 D106 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000324 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-9.800720D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188294 5.347830 7.722854 2 9 0 -0.344089 7.422928 1.453270 3 9 0 2.950021 10.166725 4.809994 4 8 0 2.719510 5.927455 5.037971 5 1 0 1.771448 5.742813 4.994539 6 7 0 5.179229 6.080563 1.628705 7 7 0 4.919264 8.144653 2.520676 8 7 0 4.750541 7.192472 3.465954 9 7 0 1.879729 7.719600 8.749509 10 7 0 -0.096599 9.160457 15.950385 11 6 0 5.173801 7.427102 1.441493 12 6 0 4.904912 5.972054 2.915328 13 6 0 4.413370 7.545198 4.822140 14 6 0 2.912821 7.320034 5.134173 15 6 0 2.012013 8.104095 4.118700 16 6 0 1.196085 7.402893 3.224921 17 6 0 0.435490 8.112379 2.306429 18 6 0 0.408457 9.509786 2.296054 19 6 0 1.248424 10.183517 3.158233 20 6 0 2.047298 9.496766 4.029115 21 6 0 2.560820 7.839704 6.471361 22 6 0 2.201586 7.117192 7.595871 23 6 0 1.753329 5.496162 9.349033 24 6 0 1.635887 6.839038 9.731222 25 6 0 1.266570 7.314692 11.074063 26 6 0 1.078638 6.427627 12.143062 27 6 0 0.727889 6.898032 13.398764 28 6 0 0.560142 8.274453 13.603999 29 6 0 0.748056 9.170781 12.542189 30 6 0 1.098214 8.689871 11.291051 31 6 0 0.198008 8.763480 14.898069 32 1 0 5.368857 7.893612 0.485296 33 1 0 4.809601 5.058626 3.484124 34 1 0 1.179771 6.320373 3.182970 35 1 0 -0.313647 10.013241 1.654308 36 1 0 2.573266 8.916985 6.600304 37 1 0 1.594785 4.613723 9.953839 38 1 0 1.209468 5.359463 12.007219 39 1 0 0.584757 6.206688 14.221929 40 1 0 0.618241 10.235434 12.703540 41 1 0 1.245038 9.375141 10.463865 42 1 0 4.669888 8.593156 4.962555 43 1 0 4.995818 6.929207 5.511925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072954 0.000000 3 F 5.682141 5.444922 0.000000 4 O 2.797633 4.946934 4.251649 0.000000 5 H 2.788095 4.454084 4.581930 0.966850 0.000000 6 N 6.827974 5.686805 5.637968 4.206751 4.801654 7 N 6.507156 5.418775 3.634235 4.011442 4.668788 8 N 5.299907 5.482633 3.727532 2.862970 3.648709 9 N 2.602792 7.633379 4.759593 4.206248 4.244903 10 N 9.351424 14.602965 11.593221 11.724484 11.627572 11 C 7.258933 5.517903 4.878270 4.605121 5.199708 12 C 5.557155 5.638675 5.000662 3.046898 3.767528 13 C 4.265388 5.830750 3.002323 2.352199 3.202822 14 C 3.334036 4.916004 2.865331 1.409220 1.951885 15 C 4.540705 3.622115 2.369006 2.466450 2.529944 16 C 5.043725 2.347612 3.636965 2.790142 2.493683 17 C 6.328721 1.345721 4.100126 4.177555 3.824338 18 C 7.066813 2.373096 3.634695 5.068744 4.830077 19 C 6.715876 3.614394 2.371503 4.879710 4.833779 20 C 5.556731 4.080994 1.368768 3.769568 3.885910 21 C 2.813262 5.813212 2.885593 2.395096 2.683479 22 C 1.773963 6.656236 4.197727 2.868200 2.973359 23 C 1.689869 8.393728 6.621866 4.439006 4.361512 24 C 2.561718 8.531454 6.084319 4.902226 4.863769 25 C 3.993585 9.755285 7.085666 6.361592 6.299707 26 C 4.683539 10.829885 8.441375 7.309237 7.214592 27 C 6.062332 12.004977 9.454586 8.649360 8.547195 28 C 6.767855 12.214046 9.307349 9.140464 9.055344 29 C 6.317850 11.278824 8.101074 8.409463 8.352563 30 C 5.008946 10.023338 6.900318 7.025706 6.984587 31 C 8.192168 13.522336 10.550447 10.565157 10.472824 32 H 8.305373 5.813455 5.451680 5.622425 6.156343 33 H 4.992166 6.022857 5.595412 2.745503 3.461190 34 H 4.751159 2.555315 4.536013 2.442583 1.991342 35 H 8.053137 2.598281 4.542404 6.110881 5.808728 36 H 3.761275 6.102059 2.215627 3.376323 3.646472 37 H 2.422490 9.160269 7.689709 5.211204 5.089273 38 H 4.394772 10.865416 8.828326 7.153548 7.045598 39 H 6.748848 12.860041 10.481455 9.432933 9.314942 40 H 7.152689 11.636358 8.231038 9.040738 8.996789 41 H 4.962067 9.355601 5.958174 6.595523 6.586686 42 H 4.930487 6.230928 2.336094 3.303880 4.065271 43 H 3.907832 6.725403 3.893523 2.531742 3.474447 6 7 8 9 10 6 N 0.000000 7 N 2.263551 0.000000 8 N 2.189885 1.352283 0.000000 9 N 8.017417 6.943904 6.036172 0.000000 10 N 15.570183 14.371771 13.536201 7.604904 0.000000 11 C 1.359502 1.320721 2.081500 8.021443 15.533498 12 C 1.320008 2.208199 1.347753 6.800244 14.321094 13 C 3.595791 2.431462 1.441298 4.676963 12.115557 14 C 4.354446 3.396495 2.485245 3.781214 11.376915 15 C 4.508438 3.317746 2.959168 4.648626 12.064448 16 C 4.490200 3.861118 3.568828 5.575728 12.911139 17 C 5.204867 4.489006 4.561841 6.614633 13.694492 18 C 5.913136 4.718201 5.058884 6.856856 13.668133 19 C 5.884293 4.247177 4.615828 6.142621 12.903290 20 C 5.219329 3.514511 3.596449 5.046634 12.117181 21 C 5.779442 4.611200 3.774422 2.380812 9.932681 22 C 6.748927 5.847995 4.853767 1.340659 8.902499 23 C 8.466509 7.978980 6.816992 2.306314 7.773489 24 C 8.875885 8.029768 7.005681 1.341122 6.860647 25 C 10.297900 9.337635 8.368770 2.437923 5.389211 26 C 11.291013 10.501852 9.453045 3.718487 4.831692 27 C 12.610193 11.724099 10.720501 4.859762 3.508435 28 C 13.021396 11.910450 11.023161 5.061151 2.592651 29 C 12.177391 10.903331 10.114921 4.215570 3.511317 30 C 10.808519 9.582127 8.764350 2.830482 4.833055 31 C 14.425208 13.261714 12.405115 6.459309 1.162649 32 H 2.151857 2.099506 3.123817 8.972263 16.451294 33 H 2.150246 3.234783 2.134740 6.587048 14.010834 34 H 4.297547 4.213128 3.686603 5.782226 13.141616 35 H 6.755612 5.623661 6.073286 7.772616 14.323134 36 H 6.289127 4.769021 4.187913 2.556131 9.726843 37 H 9.181922 8.875333 7.661683 3.343363 7.713114 38 H 11.135193 10.560036 9.426151 4.078256 5.630446 39 H 13.405758 12.627865 11.576551 5.823508 3.489492 40 H 12.677441 11.249928 10.567332 4.853363 3.494077 41 H 10.217247 8.837889 8.125476 2.466306 5.652254 42 H 4.205603 2.495218 2.051398 4.784256 11.990565 43 H 3.979099 3.229666 2.077370 4.562530 11.826776 11 12 13 14 15 11 C 0.000000 12 C 2.088457 0.000000 13 C 3.467127 2.520382 0.000000 14 C 4.331210 3.272423 1.549100 0.000000 15 C 4.197935 3.789798 2.563925 1.567608 0.000000 16 C 4.359291 3.987298 3.594758 2.568909 1.398665 17 C 4.865111 4.992743 4.740678 3.842020 2.402044 18 C 5.270327 5.754750 5.126406 4.372845 2.805244 19 C 5.094468 5.582591 4.443669 3.856694 2.414448 20 C 4.555690 4.672266 3.167934 2.590067 1.395995 21 C 5.683087 4.650619 2.497721 1.477170 2.430249 22 C 6.841525 5.525106 3.573340 2.570400 3.619480 23 C 8.829346 7.179939 5.636235 4.736663 5.850181 24 C 9.032289 7.608850 5.684379 4.795287 5.765609 25 C 10.395455 9.033558 7.003001 6.163802 7.039596 26 C 11.501864 9.999950 8.121903 7.299667 8.250583 27 C 12.768021 11.322870 9.357355 8.558941 9.445801 28 C 13.035735 11.765447 9.617704 8.842169 9.597283 29 C 12.076964 10.963018 8.699207 7.936634 8.584321 30 C 10.734001 9.593238 7.358488 6.563261 7.254018 31 C 14.409158 13.173196 10.989898 10.236572 10.950808 32 H 1.081662 3.132520 4.454498 5.288966 4.951194 33 H 3.148755 1.080261 2.851372 3.381480 4.183786 34 H 4.495538 3.750951 3.826649 2.794635 2.179423 35 H 6.070048 6.719726 6.202506 5.456457 3.889313 36 H 5.966226 5.261961 2.903386 2.194331 2.670984 37 H 9.653210 7.895735 6.547694 5.682474 6.812167 38 H 11.472821 9.833314 8.165035 7.347381 8.390817 39 H 13.634085 12.106115 10.237477 9.447049 10.378461 40 H 12.468903 11.504827 9.151876 8.429707 8.954590 41 H 10.031611 9.052960 6.724291 5.950678 6.516512 42 H 3.743191 3.334149 1.087995 2.176597 2.831179 43 H 4.104630 2.768885 1.092930 2.152747 3.496361 16 17 18 19 20 16 C 0.000000 17 C 1.387625 0.000000 18 C 2.433546 1.397706 0.000000 19 C 2.781916 2.382444 1.379424 0.000000 20 C 2.399083 2.735342 2.385260 1.366844 0.000000 21 C 3.548617 4.683806 4.985482 4.265286 2.995686 22 C 4.494203 5.664599 6.085053 5.477545 4.290446 23 C 6.438237 7.627553 8.225714 7.781532 6.662792 24 C 6.545480 7.628230 7.995073 7.385110 6.304507 25 C 7.849954 8.842986 9.088907 8.419670 7.416352 26 C 8.972078 10.000569 10.339845 9.739748 8.728921 27 C 10.197116 11.162438 11.410235 10.767258 9.812471 28 C 10.435003 11.299420 11.376232 10.641066 9.766478 29 C 9.494085 10.295081 10.257364 9.451700 8.617815 30 C 8.168742 9.027520 9.058586 8.270204 7.368009 31 C 11.794479 12.610699 12.625848 11.871968 11.049514 32 H 5.015812 5.263315 5.522357 5.419061 5.114831 33 H 4.315121 5.463078 6.371373 6.249215 5.255894 34 H 1.083455 2.129217 3.399102 3.863833 3.399712 35 H 3.400005 2.144701 1.089376 2.175052 3.388291 36 H 3.947444 4.863624 4.854315 3.899636 2.687713 37 H 7.294982 8.489254 9.166267 8.793340 7.690984 38 H 9.016903 10.113501 10.591200 10.078569 9.026039 39 H 11.078755 12.067853 12.376107 11.775440 10.810047 40 H 9.909662 10.613231 10.434861 9.566227 8.822329 41 H 7.502964 8.294196 8.211646 7.350221 6.485709 42 H 4.062438 5.021581 5.109817 4.182253 2.926739 43 H 4.460128 5.698394 6.168071 5.493029 4.181490 21 22 23 24 25 21 C 0.000000 22 C 1.384049 0.000000 23 C 3.798056 2.429456 0.000000 24 C 3.533203 2.226457 1.401135 0.000000 25 C 4.809946 3.607087 2.553373 1.471687 0.000000 26 C 6.029843 4.734285 3.021495 2.509334 1.401770 27 C 7.227399 5.991109 4.406482 3.778731 2.422400 28 C 7.420662 6.334918 5.219897 4.268025 2.796562 29 C 6.474011 5.549418 4.970879 3.758564 2.422668 30 C 5.107975 4.164745 3.794784 2.479463 1.402336 31 C 8.800321 7.748980 6.624665 5.698007 4.226563 32 H 6.612182 7.822704 9.868417 10.026681 11.370395 33 H 4.659935 5.286388 6.627926 7.229700 8.674680 34 H 3.876749 4.599209 6.247290 6.584578 7.953965 35 H 6.015881 7.072175 9.158886 8.894537 9.925273 36 H 1.085042 2.090109 4.464286 3.872879 4.928420 37 H 4.844359 3.492217 1.081491 2.236800 2.942424 38 H 6.214778 4.851175 2.716693 2.747933 2.167247 39 H 8.163508 6.880974 5.061178 4.655233 3.406113 40 H 6.953645 6.190209 5.916235 4.626638 3.406796 41 H 4.475370 3.773421 4.067885 2.668585 2.149013 42 H 2.700436 3.899402 6.110555 5.917962 7.111088 43 H 2.771054 3.490831 5.224056 5.394417 6.707702 26 27 28 29 30 26 C 0.000000 27 C 1.386035 0.000000 28 C 2.411211 1.401712 0.000000 29 C 2.791681 2.428892 1.402197 0.000000 30 C 2.417447 2.791108 2.410772 1.385363 0.000000 31 C 3.717766 2.451242 1.430003 2.453288 3.718383 32 H 12.508341 13.758176 13.977451 12.975038 11.646319 33 H 9.527405 10.878597 11.437277 10.744976 9.375950 34 H 8.961305 10.242087 10.620744 9.793170 8.447612 35 H 11.171797 12.195146 12.107105 10.971914 9.829114 36 H 6.257235 7.328073 7.315549 6.221077 4.922446 37 H 2.889525 4.223397 5.272105 5.308793 4.318530 38 H 1.084686 2.129673 3.386516 3.876240 3.408356 39 H 2.148121 1.084455 2.158262 3.410871 3.875549 40 H 3.876273 3.410808 2.158622 1.084606 2.148084 41 H 3.396355 3.875196 3.397210 2.146668 1.084153 42 H 8.315424 9.464800 9.574243 8.553670 7.267467 43 H 7.718022 8.967632 9.325587 8.514267 7.189545 31 32 33 34 35 31 C 0.000000 32 H 15.336961 0.000000 33 H 12.855772 4.164478 0.000000 34 H 12.007339 5.225033 3.854655 0.000000 35 H 13.312434 6.176589 7.358267 4.266659 0.000000 36 H 8.632400 6.801171 5.440469 4.512471 5.830859 37 H 6.604308 10.707688 7.238107 6.994966 10.083606 38 H 4.579017 12.509082 9.257138 8.876463 11.452523 39 H 2.672812 14.643374 11.596026 11.055568 13.162146 40 H 2.675669 13.316830 11.373850 10.309426 11.090686 41 H 4.597017 10.898286 8.947357 7.896031 8.969112 42 H 10.896842 4.585167 3.833820 4.529170 6.147907 43 H 10.699684 5.131884 2.765091 4.511866 7.251407 36 37 38 39 40 36 H 0.000000 37 H 5.542715 0.000000 38 H 6.614427 2.218326 0.000000 39 H 8.330009 4.666293 2.452141 0.000000 40 H 6.542929 6.333887 4.960796 4.305510 0.000000 41 H 4.111107 4.801411 4.302194 4.959648 2.479742 42 H 2.680095 7.085552 8.488732 10.398055 8.890206 43 H 3.317317 6.054675 7.680455 9.789978 9.045089 41 42 43 41 H 0.000000 42 H 6.527290 0.000000 43 H 6.676276 1.782348 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): 0.3150514 0.0583377 0.0552082 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 2801.3842231848 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-83015.chk" B after Tr= -0.000074 0.000043 -0.000024 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 3266. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2033 768. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 574. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 2842 2597. Error on total polarization charges = 0.00821 SCF Done: E(RAPF) = -1753.54017657 A.U. after 5 cycles NFock= 5 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 0.000000474 0.000000023 0.000000069 2 9 -0.000001126 -0.000000461 0.000000513 3 9 -0.000000789 0.000000011 -0.000000253 4 8 -0.000000198 0.000000023 -0.000000082 5 1 -0.000000167 -0.000000100 0.000000123 6 7 -0.000000918 0.000000253 -0.000000591 7 7 -0.000000978 0.000000271 -0.000000592 8 7 -0.000000666 0.000000241 -0.000000550 9 7 0.000000367 -0.000000016 0.000000055 10 7 0.000001687 -0.000000056 0.000000431 11 6 -0.000001123 0.000000206 -0.000000601 12 6 -0.000000623 0.000000227 -0.000000548 13 6 -0.000000449 0.000000233 -0.000000469 14 6 -0.000000318 0.000000045 -0.000000166 15 6 -0.000000637 -0.000000091 0.000000033 16 6 -0.000000712 -0.000000223 0.000000232 17 6 -0.000001035 -0.000000353 0.000000336 18 6 -0.000001207 -0.000000307 0.000000307 19 6 -0.000001099 -0.000000169 0.000000134 20 6 -0.000000784 -0.000000070 0.000000027 21 6 -0.000000134 0.000000092 -0.000000101 22 6 0.000000159 0.000000001 0.000000017 23 6 0.000000754 0.000000039 0.000000121 24 6 0.000000718 -0.000000011 0.000000159 25 6 0.000000886 -0.000000013 0.000000175 26 6 0.000001234 0.000000002 0.000000230 27 6 0.000001421 -0.000000080 0.000000299 28 6 0.000001310 -0.000000030 0.000000311 29 6 0.000001007 -0.000000008 0.000000221 30 6 0.000000787 -0.000000040 0.000000190 31 6 0.000001502 -0.000000031 0.000000435 32 1 -0.000001379 0.000000239 -0.000000665 33 1 -0.000000396 0.000000247 -0.000000491 34 1 -0.000000621 -0.000000223 0.000000233 35 1 -0.000001402 -0.000000434 0.000000455 36 1 -0.000000228 0.000000038 -0.000000112 37 1 0.000000995 0.000000022 0.000000178 38 1 0.000001325 0.000000013 0.000000259 39 1 0.000001685 -0.000000019 0.000000368 40 1 0.000000885 -0.000000039 0.000000264 41 1 0.000000529 -0.000000026 0.000000164 42 1 -0.000000533 0.000000260 -0.000000548 43 1 -0.000000203 0.000000316 -0.000000570 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001687 RMS 0.000000583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000084 RMS 0.000000020 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 45 DE= -5.23D-11 DEPred=-9.80D-12 R= 5.34D+00 Trust test= 5.34D+00 RLast= 1.66D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 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 --- 0.00066 0.00330 0.00461 0.00564 0.00888 Eigenvalues --- 0.01194 0.01491 0.01529 0.01711 0.01786 Eigenvalues --- 0.01811 0.01846 0.01930 0.02020 0.02062 Eigenvalues --- 0.02064 0.02120 0.02127 0.02132 0.02164 Eigenvalues --- 0.02170 0.02174 0.02201 0.02207 0.02231 Eigenvalues --- 0.02291 0.02332 0.02440 0.02478 0.02494 Eigenvalues --- 0.02516 0.03781 0.04493 0.04892 0.05501 Eigenvalues --- 0.05767 0.06222 0.06524 0.07168 0.07352 Eigenvalues --- 0.07757 0.08345 0.09456 0.11885 0.12742 Eigenvalues --- 0.15188 0.15669 0.15853 0.15945 0.15959 Eigenvalues --- 0.15992 0.16003 0.16005 0.16020 0.16082 Eigenvalues --- 0.16175 0.16574 0.18765 0.20702 0.22037 Eigenvalues --- 0.22683 0.22968 0.23237 0.23370 0.23715 Eigenvalues --- 0.23912 0.24165 0.24295 0.24759 0.24961 Eigenvalues --- 0.25086 0.25130 0.25403 0.25817 0.25950 Eigenvalues --- 0.27320 0.28119 0.31608 0.33004 0.34295 Eigenvalues --- 0.34455 0.34626 0.34966 0.35202 0.35318 Eigenvalues --- 0.35354 0.35372 0.35446 0.35529 0.35697 Eigenvalues --- 0.35825 0.35906 0.36299 0.36876 0.39666 Eigenvalues --- 0.40318 0.40771 0.41269 0.41692 0.42369 Eigenvalues --- 0.43114 0.43910 0.44677 0.45492 0.45636 Eigenvalues --- 0.46312 0.46535 0.46718 0.47071 0.48548 Eigenvalues --- 0.49349 0.50358 0.51498 0.51875 0.52155 Eigenvalues --- 0.53439 0.54166 0.54488 0.55531 0.56783 Eigenvalues --- 0.59864 0.66032 1.26265 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-1.00351865D-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: 0.43833 0.56167 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002976 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35230 -0.00000 -0.00000 0.00000 -0.00000 3.35230 R2 3.19339 -0.00000 0.00000 -0.00000 0.00000 3.19339 R3 2.54305 0.00000 0.00000 -0.00000 -0.00000 2.54304 R4 2.58660 -0.00000 -0.00000 0.00000 -0.00000 2.58660 R5 1.82708 -0.00000 0.00000 -0.00000 -0.00000 1.82708 R6 2.66304 0.00000 -0.00000 0.00000 -0.00000 2.66304 R7 2.56909 -0.00000 -0.00000 0.00000 -0.00000 2.56909 R8 2.49445 -0.00000 0.00000 -0.00000 0.00000 2.49445 R9 2.55544 0.00000 -0.00000 0.00000 0.00000 2.55544 R10 2.49580 -0.00000 0.00000 -0.00000 0.00000 2.49580 R11 2.54688 0.00000 -0.00000 0.00000 -0.00000 2.54688 R12 2.72366 0.00000 0.00000 0.00000 0.00000 2.72366 R13 2.53348 -0.00000 -0.00000 -0.00000 -0.00000 2.53348 R14 2.53435 -0.00000 0.00000 0.00000 0.00000 2.53435 R15 2.19709 0.00000 0.00000 0.00000 0.00000 2.19709 R16 2.04404 -0.00000 -0.00000 -0.00000 -0.00000 2.04404 R17 2.04140 -0.00000 -0.00000 -0.00000 -0.00000 2.04140 R18 2.92738 -0.00000 -0.00000 -0.00000 -0.00000 2.92738 R19 2.05601 -0.00000 -0.00000 -0.00000 -0.00000 2.05601 R20 2.06534 0.00000 0.00000 -0.00000 0.00000 2.06534 R21 2.96235 -0.00000 0.00000 -0.00000 0.00000 2.96235 R22 2.79145 0.00000 -0.00000 0.00000 -0.00000 2.79145 R23 2.64309 -0.00000 0.00000 0.00000 0.00000 2.64309 R24 2.63805 -0.00000 -0.00000 0.00000 0.00000 2.63805 R25 2.62223 0.00000 -0.00000 -0.00000 -0.00000 2.62223 R26 2.04743 0.00000 0.00000 0.00000 0.00000 2.04743 R27 2.64128 0.00000 0.00000 0.00000 0.00000 2.64128 R28 2.60673 0.00000 -0.00000 0.00000 -0.00000 2.60673 R29 2.05862 0.00000 0.00000 0.00000 0.00000 2.05862 R30 2.58296 0.00000 0.00000 -0.00000 0.00000 2.58296 R31 2.61547 0.00000 0.00000 0.00000 0.00000 2.61547 R32 2.05043 -0.00000 0.00000 -0.00000 0.00000 2.05043 R33 2.64776 -0.00000 0.00000 -0.00000 0.00000 2.64776 R34 2.04372 -0.00000 -0.00000 0.00000 -0.00000 2.04372 R35 2.78109 -0.00000 0.00000 -0.00000 0.00000 2.78109 R36 2.64896 -0.00000 0.00000 -0.00000 0.00000 2.64896 R37 2.65003 -0.00000 0.00000 0.00000 0.00000 2.65003 R38 2.61923 0.00000 -0.00000 0.00000 -0.00000 2.61923 R39 2.04976 -0.00000 -0.00000 -0.00000 -0.00000 2.04976 R40 2.64885 0.00000 0.00000 0.00000 0.00000 2.64885 R41 2.04932 0.00000 0.00000 -0.00000 0.00000 2.04932 R42 2.64977 0.00000 -0.00000 0.00000 0.00000 2.64977 R43 2.70231 0.00000 0.00000 -0.00000 0.00000 2.70231 R44 2.61796 0.00000 -0.00000 -0.00000 -0.00000 2.61796 R45 2.04961 0.00000 0.00000 -0.00000 0.00000 2.04961 R46 2.04875 -0.00000 -0.00000 -0.00000 -0.00000 2.04875 A1 1.55406 -0.00000 0.00000 -0.00000 0.00000 1.55406 A2 1.90318 0.00000 0.00000 -0.00000 0.00000 1.90318 A3 1.78730 -0.00000 -0.00000 -0.00000 -0.00000 1.78730 A4 1.78511 -0.00000 -0.00000 -0.00000 -0.00000 1.78511 A5 1.91530 0.00000 0.00000 -0.00000 0.00000 1.91530 A6 2.11135 -0.00000 -0.00000 -0.00000 -0.00000 2.11135 A7 2.25599 0.00000 -0.00000 0.00000 0.00000 2.25599 A8 1.95899 0.00000 0.00000 0.00000 0.00000 1.95899 A9 2.01127 0.00000 0.00000 0.00000 0.00000 2.01127 A10 2.15100 -0.00000 0.00000 -0.00000 -0.00000 2.15100 A11 2.12089 -0.00000 -0.00000 0.00000 -0.00000 2.12089 A12 1.92579 -0.00000 -0.00000 0.00000 -0.00000 1.92579 A13 2.21563 0.00000 -0.00000 0.00000 -0.00000 2.21563 A14 2.14177 0.00000 0.00000 -0.00000 0.00000 2.14177 A15 1.96121 0.00000 -0.00000 -0.00000 -0.00000 1.96121 A16 1.87759 -0.00000 -0.00000 0.00000 -0.00000 1.87759 A17 1.90844 0.00000 0.00000 0.00000 0.00000 1.90844 A18 1.92025 -0.00000 0.00000 0.00000 0.00000 1.92025 A19 1.88301 0.00000 0.00000 -0.00000 0.00000 1.88301 A20 1.91322 0.00000 0.00000 -0.00000 -0.00000 1.91322 A21 1.83668 0.00000 0.00000 -0.00000 0.00000 1.83668 A22 1.95111 -0.00000 -0.00000 0.00000 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0.00000 -3.13099 D41 1.99401 0.00000 0.00000 0.00000 0.00000 1.99401 D42 -1.08945 -0.00000 0.00000 0.00000 0.00000 -1.08944 D43 -2.18343 -0.00000 0.00000 0.00000 0.00000 -2.18343 D44 1.01629 -0.00000 0.00000 0.00000 0.00000 1.01629 D45 0.10671 -0.00000 -0.00000 -0.00000 -0.00000 0.10671 D46 -3.02533 -0.00000 -0.00000 -0.00000 -0.00000 -3.02533 D47 -1.94464 -0.00000 -0.00000 -0.00000 -0.00001 -1.94464 D48 1.20651 -0.00000 -0.00000 -0.00000 -0.00000 1.20651 D49 2.23880 -0.00000 -0.00000 -0.00000 -0.00001 2.23879 D50 -0.89324 -0.00000 -0.00000 -0.00000 -0.00000 -0.89325 D51 -3.10837 -0.00000 -0.00000 -0.00000 -0.00000 -3.10837 D52 -0.03198 -0.00000 -0.00000 0.00000 -0.00000 -0.03198 D53 -0.02292 -0.00000 -0.00000 0.00000 -0.00000 -0.02292 D54 3.05347 0.00000 -0.00000 0.00000 -0.00000 3.05347 D55 0.05954 0.00000 0.00000 0.00000 0.00000 0.05954 D56 -3.12445 0.00000 0.00000 0.00000 0.00000 -3.12445 D57 -3.02482 -0.00000 0.00000 0.00000 0.00000 -3.02482 D58 0.07438 0.00000 0.00000 0.00000 0.00000 0.07438 D59 3.14136 0.00000 -0.00000 -0.00000 -0.00000 3.14136 D60 -0.05974 0.00000 -0.00000 -0.00000 -0.00000 -0.05974 D61 0.06246 -0.00000 0.00000 -0.00000 0.00000 0.06246 D62 -3.13865 -0.00000 -0.00000 -0.00000 -0.00000 -3.13865 D63 -3.11027 -0.00000 0.00000 0.00000 0.00000 -3.11027 D64 0.09458 0.00000 0.00000 0.00000 0.00000 0.09459 D65 0.09164 0.00000 0.00000 0.00000 0.00000 0.09164 D66 -2.98669 0.00000 0.00000 0.00000 0.00000 -2.98669 D67 -0.04002 -0.00000 -0.00000 -0.00000 -0.00000 -0.04002 D68 3.03529 -0.00000 -0.00000 -0.00000 -0.00000 3.03529 D69 3.05567 0.00000 -0.00000 0.00000 -0.00000 3.05567 D70 -0.04259 -0.00000 -0.00000 -0.00000 -0.00000 -0.04259 D71 0.07943 -0.00000 0.00000 0.00000 0.00000 0.07943 D72 -3.11919 -0.00000 0.00000 0.00000 0.00000 -3.11919 D73 -3.07156 -0.00000 0.00000 0.00000 0.00000 -3.07156 D74 0.01300 -0.00000 0.00000 0.00000 0.00000 0.01300 D75 0.00590 0.00000 -0.00000 -0.00000 -0.00000 0.00590 D76 3.13673 0.00000 0.00000 -0.00000 0.00000 3.13674 D77 -3.12697 0.00000 -0.00001 0.00000 -0.00001 -3.12697 D78 0.00386 -0.00000 -0.00000 0.00000 -0.00000 0.00386 D79 -3.07750 -0.00000 -0.00005 0.00000 -0.00005 -3.07755 D80 0.06400 -0.00000 -0.00004 -0.00000 -0.00004 0.06395 D81 0.07541 -0.00000 -0.00005 0.00000 -0.00005 0.07537 D82 -3.06628 -0.00000 -0.00005 0.00000 -0.00005 -3.06632 D83 -3.13895 0.00000 -0.00000 -0.00000 -0.00000 -3.13895 D84 0.00829 -0.00000 -0.00000 -0.00000 -0.00000 0.00829 D85 0.00274 0.00000 -0.00000 0.00000 -0.00000 0.00274 D86 -3.13320 -0.00000 -0.00001 0.00000 -0.00001 -3.13321 D87 3.13923 0.00000 0.00000 0.00000 0.00000 3.13923 D88 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D89 -0.00245 0.00000 0.00000 -0.00000 0.00000 -0.00245 D90 3.14026 -0.00000 0.00000 -0.00000 0.00000 3.14026 D91 -0.00102 -0.00000 0.00000 -0.00000 0.00000 -0.00102 D92 -3.14069 -0.00000 -0.00000 -0.00000 -0.00000 -3.14069 D93 3.13504 -0.00000 0.00000 -0.00000 0.00000 3.13505 D94 -0.00463 0.00000 0.00000 0.00000 0.00000 -0.00463 D95 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D96 3.14135 0.00000 -0.00000 0.00000 -0.00000 3.14135 D97 3.13866 0.00000 0.00000 -0.00000 0.00000 3.13866 D98 -0.00215 0.00000 0.00000 -0.00000 0.00000 -0.00215 D99 0.00130 0.00000 -0.00000 0.00000 -0.00000 0.00130 D100 -3.14099 0.00000 -0.00000 0.00000 -0.00000 -3.14099 D101 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D102 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D103 0.00045 -0.00000 -0.00000 -0.00000 -0.00000 0.00045 D104 3.14092 -0.00000 -0.00000 -0.00000 -0.00000 3.14091 D105 -3.14043 -0.00000 -0.00000 0.00000 -0.00000 -3.14043 D106 0.00003 0.00000 -0.00000 0.00000 -0.00000 0.00003 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=-1.100934D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188310 5.347829 7.722857 2 9 0 -0.344097 7.422905 1.453284 3 9 0 2.950011 10.166725 4.809991 4 8 0 2.719525 5.927454 5.037974 5 1 0 1.771465 5.742806 4.994543 6 7 0 5.179231 6.080577 1.628699 7 7 0 4.919258 8.144666 2.520670 8 7 0 4.750544 7.192483 3.465949 9 7 0 1.879734 7.719599 8.749509 10 7 0 -0.096608 9.160463 15.950379 11 6 0 5.173794 7.427116 1.441487 12 6 0 4.904920 5.972066 2.915322 13 6 0 4.413375 7.545207 4.822136 14 6 0 2.912829 7.320034 5.134174 15 6 0 2.012012 8.104089 4.118703 16 6 0 1.196084 7.402881 3.224928 17 6 0 0.435482 8.112362 2.306439 18 6 0 0.408440 9.509768 2.296064 19 6 0 1.248407 10.183505 3.158238 20 6 0 2.047289 9.496760 4.029116 21 6 0 2.560827 7.839703 6.471363 22 6 0 2.201596 7.117191 7.595872 23 6 0 1.753340 5.496161 9.349035 24 6 0 1.635892 6.839037 9.731222 25 6 0 1.266571 7.314691 11.074062 26 6 0 1.078586 6.427624 12.143049 27 6 0 0.727834 6.898030 13.398750 28 6 0 0.560138 8.274456 13.603996 29 6 0 0.748104 9.170787 12.542197 30 6 0 1.098264 8.689875 11.291061 31 6 0 0.198001 8.763485 14.898065 32 1 0 5.368844 7.893628 0.485289 33 1 0 4.809616 5.058638 3.484118 34 1 0 1.179776 6.320361 3.182978 35 1 0 -0.313670 10.013218 1.654320 36 1 0 2.573270 8.916985 6.600304 37 1 0 1.594802 4.613722 9.953841 38 1 0 1.209372 5.359456 12.007198 39 1 0 0.584660 6.206684 14.221906 40 1 0 0.618328 10.235443 12.703556 41 1 0 1.245128 9.375147 10.463884 42 1 0 4.669887 8.593166 4.962550 43 1 0 4.995830 6.929219 5.511919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072946 0.000000 3 F 5.682142 5.444922 0.000000 4 O 2.797633 4.946934 4.251649 0.000000 5 H 2.788094 4.454082 4.581930 0.966850 0.000000 6 N 6.827979 5.686806 5.637964 4.206751 4.801653 7 N 6.507159 5.418777 3.634232 4.011442 4.668787 8 N 5.299911 5.482634 3.727530 2.862970 3.648709 9 N 2.602791 7.633370 4.759593 4.206248 4.244903 10 N 9.351425 14.602949 11.593218 11.724485 11.627572 11 C 7.258937 5.517905 4.878267 4.605121 5.199707 12 C 5.557161 5.638675 5.000660 3.046899 3.767527 13 C 4.265392 5.830751 3.002322 2.352199 3.202821 14 C 3.334036 4.916004 2.865331 1.409220 1.951885 15 C 4.540702 3.622115 2.369006 2.466450 2.529943 16 C 5.043720 2.347612 3.636965 2.790142 2.493681 17 C 6.328715 1.345721 4.100126 4.177555 3.824336 18 C 7.066807 2.373096 3.634695 5.068744 4.830076 19 C 6.715872 3.614394 2.371503 4.879710 4.833778 20 C 5.556729 4.080994 1.368768 3.769568 3.885910 21 C 2.813262 5.813210 2.885594 2.395096 2.683480 22 C 1.773963 6.656230 4.197727 2.868200 2.973359 23 C 1.689869 8.393716 6.621867 4.439006 4.361510 24 C 2.561718 8.531443 6.084319 4.902227 4.863768 25 C 3.993585 9.755272 7.085665 6.361593 6.299706 26 C 4.683540 10.829852 8.441377 7.309237 7.214582 27 C 6.062332 12.004944 9.454588 8.649360 8.547187 28 C 6.767856 12.214031 9.307346 9.140465 9.055343 29 C 6.317851 11.278829 8.101068 8.409464 8.352569 30 C 5.008947 10.023346 6.900313 7.025706 6.984594 31 C 8.192169 13.522320 10.550444 10.565157 10.472823 32 H 8.305377 5.813457 5.451676 5.622426 6.156341 33 H 4.992173 6.022857 5.595411 2.745504 3.461190 34 H 4.751153 2.555315 4.536013 2.442583 1.991339 35 H 8.053130 2.598281 4.542404 6.110880 5.808726 36 H 3.761275 6.102058 2.215627 3.376323 3.646473 37 H 2.422489 9.160257 7.689709 5.211204 5.089271 38 H 4.394773 10.865366 8.828332 7.153549 7.045583 39 H 6.748849 12.859995 10.481458 9.432933 9.314930 40 H 7.152690 11.636376 8.231030 9.040739 8.996799 41 H 4.962067 9.355629 5.958165 6.595524 6.586700 42 H 4.930490 6.230930 2.336094 3.303880 4.065271 43 H 3.907839 6.725404 3.893523 2.531742 3.474447 6 7 8 9 10 6 N 0.000000 7 N 2.263551 0.000000 8 N 2.189885 1.352283 0.000000 9 N 8.017419 6.943905 6.036175 0.000000 10 N 15.570187 14.371772 13.536204 7.604903 0.000000 11 C 1.359502 1.320721 2.081500 8.021444 15.533499 12 C 1.320008 2.208199 1.347753 6.800247 14.321099 13 C 3.595791 2.431462 1.441298 4.676966 12.115561 14 C 4.354445 3.396495 2.485245 3.781214 11.376914 15 C 4.508437 3.317745 2.959168 4.648622 12.064442 16 C 4.490200 3.861119 3.568829 5.575722 12.911129 17 C 5.204867 4.489007 4.561842 6.614626 13.694478 18 C 5.913136 4.718202 5.058884 6.856848 13.668117 19 C 5.884291 4.247176 4.615828 6.142615 12.903277 20 C 5.219327 3.514509 3.596448 5.046631 12.117174 21 C 5.779442 4.611200 3.774422 2.380812 9.932680 22 C 6.748929 5.847997 4.853769 1.340659 8.902499 23 C 8.466515 7.978984 6.816997 2.306314 7.773491 24 C 8.875889 8.029771 7.005686 1.341122 6.860647 25 C 10.297904 9.337638 8.368774 2.437922 5.389211 26 C 11.291028 10.501865 9.453061 3.718488 4.831692 27 C 12.610206 11.724110 10.720515 4.859763 3.508435 28 C 13.021400 11.910452 11.023165 5.061150 2.592651 29 C 12.177386 10.903323 10.114914 4.215569 3.511318 30 C 10.808514 9.582118 8.764343 2.830480 4.833055 31 C 14.425211 13.261715 12.405118 6.459308 1.162649 32 H 2.151857 2.099506 3.123817 8.972263 16.451293 33 H 2.150246 3.234783 2.134740 6.587053 14.010841 34 H 4.297548 4.213130 3.686605 5.782220 13.141608 35 H 6.755611 5.623663 6.073287 7.772607 14.323115 36 H 6.289126 4.769019 4.187912 2.556131 9.726841 37 H 9.181928 8.875337 7.661688 3.343363 7.713118 38 H 11.135216 10.560059 9.426177 4.078259 5.630445 39 H 13.405777 12.627883 11.576571 5.823509 3.489492 40 H 12.677430 11.249911 10.567318 4.853361 3.494077 41 H 10.217233 8.837870 8.125457 2.466303 5.652254 42 H 4.205603 2.495218 2.051398 4.784259 11.990567 43 H 3.979099 3.229666 2.077370 4.562536 11.826784 11 12 13 14 15 11 C 0.000000 12 C 2.088457 0.000000 13 C 3.467127 2.520382 0.000000 14 C 4.331209 3.272423 1.549100 0.000000 15 C 4.197934 3.789797 2.563925 1.567608 0.000000 16 C 4.359292 3.987298 3.594758 2.568909 1.398665 17 C 4.865112 4.992743 4.740678 3.842020 2.402044 18 C 5.270327 5.754750 5.126407 4.372845 2.805244 19 C 5.094466 5.582590 4.443670 3.856694 2.414448 20 C 4.555688 4.672265 3.167934 2.590067 1.395995 21 C 5.683087 4.650619 2.497721 1.477170 2.430248 22 C 6.841526 5.525109 3.573343 2.570400 3.619477 23 C 8.829350 7.179945 5.636240 4.736664 5.850177 24 C 9.032293 7.608856 5.684384 4.795287 5.765604 25 C 10.395458 9.033563 7.003006 6.163802 7.039591 26 C 11.501876 9.999966 8.121920 7.299669 8.250572 27 C 12.768032 11.322885 9.357370 8.558943 9.445791 28 C 13.035737 11.765453 9.617708 8.842168 9.597277 29 C 12.076957 10.963013 8.699200 7.936631 8.584320 30 C 10.733993 9.593233 7.358479 6.563258 7.254019 31 C 14.409160 13.173201 10.989901 10.236571 10.950802 32 H 1.081662 3.132520 4.454498 5.288966 4.951193 33 H 3.148755 1.080261 2.851372 3.381480 4.183786 34 H 4.495540 3.750952 3.826650 2.794635 2.179423 35 H 6.070048 6.719726 6.202507 5.456457 3.889313 36 H 5.966224 5.261961 2.903385 2.194330 2.670983 37 H 9.653215 7.895742 6.547699 5.682474 6.812163 38 H 11.472842 9.833340 8.165064 7.347386 8.390804 39 H 13.634101 12.106136 10.237499 9.447051 10.378448 40 H 12.468889 11.504816 9.151860 8.429702 8.954592 41 H 10.031595 9.052946 6.724269 5.950674 6.516519 42 H 3.743191 3.334149 1.087995 2.176597 2.831179 43 H 4.104631 2.768885 1.092930 2.152747 3.496361 16 17 18 19 20 16 C 0.000000 17 C 1.387625 0.000000 18 C 2.433546 1.397706 0.000000 19 C 2.781916 2.382445 1.379424 0.000000 20 C 2.399083 2.735342 2.385260 1.366844 0.000000 21 C 3.548616 4.683804 4.985480 4.265285 2.995685 22 C 4.494199 5.664594 6.085048 5.477541 4.290444 23 C 6.438230 7.627544 8.225704 7.781525 6.662788 24 C 6.545473 7.628220 7.995063 7.385102 6.304502 25 C 7.849945 8.842974 9.088895 8.419661 7.416347 26 C 8.972057 10.000541 10.339818 9.739729 8.728911 27 C 10.197097 11.162412 11.410208 10.767239 9.812461 28 C 10.434994 11.299407 11.376218 10.641054 9.766471 29 C 9.494087 10.295083 10.257365 9.451698 8.617812 30 C 8.168746 9.027526 9.058590 8.270204 7.368008 31 C 11.794470 12.610686 12.625833 11.871956 11.049507 32 H 5.015813 5.263316 5.522356 5.419059 5.114829 33 H 4.315121 5.463077 6.371372 6.249214 5.255892 34 H 1.083455 2.129217 3.399102 3.863833 3.399712 35 H 3.400005 2.144701 1.089376 2.175051 3.388291 36 H 3.947443 4.863623 4.854314 3.899635 2.687713 37 H 7.294974 8.489244 9.166258 8.793333 7.690980 38 H 9.016874 10.113462 10.591162 10.078545 9.026027 39 H 11.078729 12.067817 12.376071 11.775416 10.810034 40 H 9.909672 10.613244 10.434872 9.566232 8.822329 41 H 7.502981 8.294218 8.211666 7.350233 6.485714 42 H 4.062439 5.021582 5.109818 4.182254 2.926739 43 H 4.460128 5.698395 6.168071 5.493029 4.181490 21 22 23 24 25 21 C 0.000000 22 C 1.384049 0.000000 23 C 3.798056 2.429456 0.000000 24 C 3.533203 2.226457 1.401135 0.000000 25 C 4.809946 3.607087 2.553373 1.471687 0.000000 26 C 6.029845 4.734287 3.021495 2.509334 1.401771 27 C 7.227400 5.991110 4.406483 3.778731 2.422400 28 C 7.420662 6.334918 5.219899 4.268026 2.796562 29 C 6.474008 5.549416 4.970881 3.758564 2.422668 30 C 5.107972 4.164744 3.794786 2.479463 1.402336 31 C 8.800320 7.748980 6.624667 5.698007 4.226564 32 H 6.612181 7.822705 9.868420 10.026683 11.370397 33 H 4.659936 5.286392 6.627934 7.229707 8.674687 34 H 3.876748 4.599205 6.247283 6.584570 7.953957 35 H 6.015879 7.072169 9.158875 8.894525 9.925258 36 H 1.085042 2.090109 4.464286 3.872879 4.928419 37 H 4.844359 3.492216 1.081491 2.236801 2.942425 38 H 6.214783 4.851179 2.716692 2.747934 2.167247 39 H 8.163511 6.880976 5.061178 4.655233 3.406113 40 H 6.953640 6.190207 5.916237 4.626638 3.406796 41 H 4.475364 3.773418 4.067887 2.668585 2.149013 42 H 2.700436 3.899404 6.110560 5.917967 7.111093 43 H 2.771055 3.490836 5.224065 5.394427 6.707711 26 27 28 29 30 26 C 0.000000 27 C 1.386035 0.000000 28 C 2.411211 1.401712 0.000000 29 C 2.791680 2.428892 1.402197 0.000000 30 C 2.417447 2.791108 2.410772 1.385363 0.000000 31 C 3.717766 2.451242 1.430003 2.453288 3.718383 32 H 12.508351 13.758186 13.977451 12.975030 11.646311 33 H 9.527424 10.878614 11.437284 10.744973 9.375946 34 H 8.961284 10.242068 10.620736 9.793174 8.447617 35 H 11.171764 12.195112 12.107088 10.971915 9.829118 36 H 6.257238 7.328075 7.315548 6.221072 4.922440 37 H 2.889525 4.223399 5.272109 5.308797 4.318534 38 H 1.084686 2.129673 3.386516 3.876240 3.408356 39 H 2.148121 1.084455 2.158262 3.410871 3.875549 40 H 3.876273 3.410808 2.158622 1.084606 2.148084 41 H 3.396355 3.875196 3.397210 2.146668 1.084153 42 H 8.315443 9.464816 9.574247 8.553659 7.267454 43 H 7.718049 8.967657 9.325595 8.514259 7.189534 31 32 33 34 35 31 C 0.000000 32 H 15.336961 0.000000 33 H 12.855779 4.164478 0.000000 34 H 12.007330 5.225034 3.854656 0.000000 35 H 13.312416 6.176590 7.358267 4.266659 0.000000 36 H 8.632398 6.801169 5.440469 4.512471 5.830858 37 H 6.604312 10.707691 7.238114 6.994959 10.083595 38 H 4.579016 12.509101 9.257167 8.876433 11.452477 39 H 2.672812 14.643389 11.596049 11.055542 13.162101 40 H 2.675669 13.316815 11.373841 10.309437 11.090700 41 H 4.597017 10.898270 8.947344 7.896048 8.969136 42 H 10.896845 4.585167 3.833820 4.529171 6.147908 43 H 10.699693 5.131884 2.765091 4.511866 7.251407 36 37 38 39 40 36 H 0.000000 37 H 5.542715 0.000000 38 H 6.614433 2.218321 0.000000 39 H 8.330013 4.666293 2.452140 0.000000 40 H 6.542921 6.333892 4.960796 4.305510 0.000000 41 H 4.111098 4.801416 4.302194 4.959648 2.479742 42 H 2.680094 7.085557 8.488764 10.398079 8.890185 43 H 3.317317 6.054683 7.680499 9.790013 9.045070 41 42 43 41 H 0.000000 42 H 6.527262 0.000000 43 H 6.676248 1.782348 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): 0.3150512 0.0583377 0.0552083 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 2801.3843845498 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-83015.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= 37192323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2851 1379. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3222 1005. Error on total polarization charges = 0.00821 SCF Done: E(RAPF) = -1753.54017657 A.U. after 5 cycles NFock= 5 Conv=0.54D-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 0.000000449 0.000000022 0.000000042 2 9 -0.000001108 -0.000000438 0.000000534 3 9 -0.000000752 0.000000051 -0.000000222 4 8 -0.000000182 0.000000028 -0.000000074 5 1 -0.000000170 -0.000000097 0.000000128 6 7 -0.000000910 0.000000235 -0.000000597 7 7 -0.000000982 0.000000225 -0.000000577 8 7 -0.000000666 0.000000237 -0.000000535 9 7 0.000000370 0.000000019 0.000000049 10 7 0.000001687 -0.000000059 0.000000433 11 6 -0.000001119 0.000000249 -0.000000622 12 6 -0.000000635 0.000000254 -0.000000520 13 6 -0.000000426 0.000000223 -0.000000473 14 6 -0.000000336 0.000000048 -0.000000147 15 6 -0.000000659 -0.000000096 0.000000001 16 6 -0.000000750 -0.000000194 0.000000197 17 6 -0.000001011 -0.000000315 0.000000362 18 6 -0.000001196 -0.000000348 0.000000322 19 6 -0.000001116 -0.000000225 0.000000110 20 6 -0.000000839 -0.000000087 -0.000000020 21 6 -0.000000120 0.000000037 -0.000000092 22 6 0.000000202 0.000000024 -0.000000000 23 6 0.000000765 -0.000000002 0.000000139 24 6 0.000000681 0.000000007 0.000000132 25 6 0.000000901 -0.000000010 0.000000197 26 6 0.000001235 -0.000000008 0.000000276 27 6 0.000001442 0.000000003 0.000000319 28 6 0.000001308 -0.000000034 0.000000319 29 6 0.000000964 -0.000000051 0.000000273 30 6 0.000000765 -0.000000011 0.000000200 31 6 0.000001524 -0.000000056 0.000000354 32 1 -0.000001374 0.000000240 -0.000000678 33 1 -0.000000399 0.000000243 -0.000000490 34 1 -0.000000617 -0.000000211 0.000000238 35 1 -0.000001390 -0.000000437 0.000000459 36 1 -0.000000230 0.000000045 -0.000000117 37 1 0.000001001 -0.000000003 0.000000197 38 1 0.000001344 0.000000004 0.000000252 39 1 0.000001700 -0.000000015 0.000000359 40 1 0.000000874 -0.000000053 0.000000252 41 1 0.000000514 -0.000000026 0.000000141 42 1 -0.000000530 0.000000265 -0.000000546 43 1 -0.000000209 0.000000319 -0.000000574 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001700 RMS 0.000000583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000036 RMS 0.000000009 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 46 DE= -3.09D-11 DEPred=-1.10D-11 R= 2.81D+00 Trust test= 2.81D+00 RLast= 9.36D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 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 --- 0.00065 0.00324 0.00461 0.00566 0.00884 Eigenvalues --- 0.01195 0.01495 0.01529 0.01711 0.01786 Eigenvalues --- 0.01812 0.01861 0.01936 0.02021 0.02062 Eigenvalues --- 0.02064 0.02122 0.02127 0.02132 0.02168 Eigenvalues --- 0.02171 0.02178 0.02201 0.02207 0.02253 Eigenvalues --- 0.02290 0.02333 0.02440 0.02478 0.02495 Eigenvalues --- 0.02517 0.03792 0.04478 0.04890 0.05501 Eigenvalues --- 0.05767 0.06235 0.06523 0.07210 0.07353 Eigenvalues --- 0.07749 0.08345 0.09445 0.11947 0.12755 Eigenvalues --- 0.15204 0.15674 0.15848 0.15944 0.15958 Eigenvalues --- 0.15993 0.16003 0.16005 0.16019 0.16077 Eigenvalues --- 0.16185 0.16619 0.18793 0.20738 0.22037 Eigenvalues --- 0.22686 0.22967 0.23231 0.23349 0.23707 Eigenvalues --- 0.23910 0.24170 0.24286 0.24751 0.24964 Eigenvalues --- 0.25087 0.25119 0.25402 0.25817 0.25952 Eigenvalues --- 0.27321 0.28129 0.31598 0.33008 0.34295 Eigenvalues --- 0.34452 0.34632 0.34966 0.35202 0.35318 Eigenvalues --- 0.35355 0.35375 0.35445 0.35529 0.35701 Eigenvalues --- 0.35822 0.35906 0.36293 0.36872 0.39669 Eigenvalues --- 0.40296 0.40867 0.41277 0.41732 0.42369 Eigenvalues --- 0.43125 0.43835 0.44652 0.45490 0.45616 Eigenvalues --- 0.46316 0.46537 0.46715 0.47081 0.48525 Eigenvalues --- 0.49345 0.50362 0.51520 0.51939 0.52184 Eigenvalues --- 0.53434 0.54176 0.54496 0.55546 0.56793 Eigenvalues --- 0.59857 0.66022 1.26268 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-1.90568919D-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: 0.68080 0.31920 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000937 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35230 0.00000 0.00000 -0.00000 0.00000 3.35230 R2 3.19339 0.00000 -0.00000 0.00000 0.00000 3.19339 R3 2.54304 -0.00000 0.00000 -0.00000 0.00000 2.54304 R4 2.58660 0.00000 0.00000 -0.00000 0.00000 2.58660 R5 1.82708 0.00000 0.00000 0.00000 0.00000 1.82708 R6 2.66304 -0.00000 0.00000 -0.00000 0.00000 2.66304 R7 2.56909 0.00000 0.00000 -0.00000 0.00000 2.56909 R8 2.49445 0.00000 -0.00000 -0.00000 -0.00000 2.49445 R9 2.55544 -0.00000 -0.00000 -0.00000 -0.00000 2.55544 R10 2.49580 0.00000 -0.00000 0.00000 -0.00000 2.49580 R11 2.54688 -0.00000 0.00000 -0.00000 0.00000 2.54688 R12 2.72366 -0.00000 -0.00000 0.00000 -0.00000 2.72366 R13 2.53348 0.00000 0.00000 0.00000 0.00000 2.53348 R14 2.53435 0.00000 -0.00000 0.00000 -0.00000 2.53435 R15 2.19709 0.00000 -0.00000 0.00000 -0.00000 2.19709 R16 2.04404 0.00000 0.00000 -0.00000 0.00000 2.04404 R17 2.04140 0.00000 0.00000 -0.00000 0.00000 2.04140 R18 2.92738 -0.00000 0.00000 -0.00000 0.00000 2.92738 R19 2.05601 0.00000 0.00000 0.00000 0.00000 2.05601 R20 2.06534 -0.00000 -0.00000 0.00000 0.00000 2.06534 R21 2.96235 0.00000 -0.00000 -0.00000 -0.00000 2.96235 R22 2.79145 0.00000 0.00000 0.00000 0.00000 2.79145 R23 2.64309 -0.00000 -0.00000 -0.00000 -0.00000 2.64309 R24 2.63805 -0.00000 -0.00000 -0.00000 -0.00000 2.63805 R25 2.62223 -0.00000 0.00000 -0.00000 -0.00000 2.62223 R26 2.04743 -0.00000 -0.00000 0.00000 -0.00000 2.04743 R27 2.64128 -0.00000 -0.00000 -0.00000 -0.00000 2.64128 R28 2.60673 -0.00000 0.00000 -0.00000 -0.00000 2.60673 R29 2.05862 -0.00000 -0.00000 -0.00000 -0.00000 2.05862 R30 2.58296 -0.00000 -0.00000 0.00000 0.00000 2.58296 R31 2.61547 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 0.000058 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.777920D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188305 5.347829 7.722856 2 9 0 -0.344093 7.422912 1.453279 3 9 0 2.950014 10.166725 4.809992 4 8 0 2.719520 5.927454 5.037973 5 1 0 1.771460 5.742808 4.994542 6 7 0 5.179230 6.080573 1.628701 7 7 0 4.919260 8.144662 2.520672 8 7 0 4.750543 7.192480 3.465951 9 7 0 1.879733 7.719599 8.749509 10 7 0 -0.096605 9.160461 15.950381 11 6 0 5.173796 7.427112 1.441489 12 6 0 4.904917 5.972063 2.915323 13 6 0 4.413374 7.545204 4.822137 14 6 0 2.912826 7.320034 5.134174 15 6 0 2.012012 8.104091 4.118702 16 6 0 1.196085 7.402884 3.224926 17 6 0 0.435485 8.112367 2.306436 18 6 0 0.408446 9.509773 2.296060 19 6 0 1.248412 10.183509 3.158236 20 6 0 2.047292 9.496762 4.029116 21 6 0 2.560825 7.839703 6.471362 22 6 0 2.201593 7.117192 7.595872 23 6 0 1.753336 5.496161 9.349035 24 6 0 1.635890 6.839038 9.731222 25 6 0 1.266571 7.314691 11.074062 26 6 0 1.078602 6.427625 12.143053 27 6 0 0.727851 6.898031 13.398755 28 6 0 0.560139 8.274455 13.603997 29 6 0 0.748089 9.170785 12.542195 30 6 0 1.098248 8.689874 11.291058 31 6 0 0.198003 8.763483 14.898066 32 1 0 5.368848 7.893623 0.485291 33 1 0 4.809611 5.058634 3.484120 34 1 0 1.179775 6.320364 3.182975 35 1 0 -0.313662 10.013225 1.654316 36 1 0 2.573269 8.916985 6.600304 37 1 0 1.594796 4.613722 9.953840 38 1 0 1.209402 5.359458 12.007205 39 1 0 0.584691 6.206685 14.221913 40 1 0 0.618301 10.235440 12.703551 41 1 0 1.245100 9.375145 10.463878 42 1 0 4.669887 8.593163 4.962551 43 1 0 4.995826 6.929215 5.511921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072948 0.000000 3 F 5.682141 5.444922 0.000000 4 O 2.797633 4.946934 4.251649 0.000000 5 H 2.788094 4.454083 4.581930 0.966850 0.000000 6 N 6.827978 5.686805 5.637965 4.206751 4.801653 7 N 6.507158 5.418776 3.634233 4.011442 4.668787 8 N 5.299910 5.482633 3.727531 2.862970 3.648709 9 N 2.602791 7.633373 4.759593 4.206248 4.244903 10 N 9.351424 14.602955 11.593219 11.724485 11.627572 11 C 7.258936 5.517904 4.878268 4.605121 5.199707 12 C 5.557159 5.638674 5.000660 3.046898 3.767527 13 C 4.265391 5.830750 3.002322 2.352199 3.202821 14 C 3.334036 4.916004 2.865331 1.409220 1.951885 15 C 4.540703 3.622115 2.369006 2.466450 2.529944 16 C 5.043722 2.347612 3.636965 2.790142 2.493682 17 C 6.328717 1.345721 4.100126 4.177554 3.824337 18 C 7.066809 2.373096 3.634695 5.068744 4.830076 19 C 6.715873 3.614394 2.371503 4.879710 4.833779 20 C 5.556729 4.080994 1.368768 3.769568 3.885910 21 C 2.813262 5.813211 2.885593 2.395096 2.683480 22 C 1.773963 6.656232 4.197727 2.868200 2.973359 23 C 1.689869 8.393720 6.621866 4.439006 4.361510 24 C 2.561718 8.531447 6.084319 4.902227 4.863768 25 C 3.993585 9.755276 7.085665 6.361593 6.299706 26 C 4.683539 10.829863 8.441377 7.309237 7.214585 27 C 6.062332 12.004955 9.454587 8.649360 8.547190 28 C 6.767856 12.214037 9.307347 9.140465 9.055343 29 C 6.317851 11.278828 8.101070 8.409463 8.352567 30 C 5.008946 10.023344 6.900315 7.025706 6.984592 31 C 8.192169 13.522326 10.550445 10.565157 10.472824 32 H 8.305376 5.813456 5.451677 5.622426 6.156342 33 H 4.992171 6.022856 5.595411 2.745503 3.461190 34 H 4.751155 2.555315 4.536013 2.442583 1.991340 35 H 8.053132 2.598281 4.542404 6.110880 5.808726 36 H 3.761275 6.102058 2.215627 3.376323 3.646473 37 H 2.422490 9.160261 7.689709 5.211204 5.089272 38 H 4.394773 10.865382 8.828330 7.153549 7.045588 39 H 6.748848 12.860010 10.481457 9.432933 9.314934 40 H 7.152690 11.636371 8.231032 9.040738 8.996796 41 H 4.962067 9.355621 5.958168 6.595524 6.586696 42 H 4.930489 6.230929 2.336094 3.303880 4.065271 43 H 3.907837 6.725403 3.893523 2.531742 3.474447 6 7 8 9 10 6 N 0.000000 7 N 2.263551 0.000000 8 N 2.189885 1.352283 0.000000 9 N 8.017418 6.943904 6.036174 0.000000 10 N 15.570186 14.371772 13.536203 7.604903 0.000000 11 C 1.359502 1.320721 2.081500 8.021444 15.533499 12 C 1.320008 2.208199 1.347753 6.800246 14.321098 13 C 3.595791 2.431462 1.441298 4.676965 12.115560 14 C 4.354445 3.396495 2.485245 3.781214 11.376914 15 C 4.508437 3.317745 2.959167 4.648624 12.064444 16 C 4.490199 3.861119 3.568828 5.575724 12.911132 17 C 5.204866 4.489006 4.561841 6.614628 13.694483 18 C 5.913135 4.718201 5.058884 6.856851 13.668123 19 C 5.884291 4.247176 4.615828 6.142617 12.903282 20 C 5.219327 3.514509 3.596448 5.046632 12.117176 21 C 5.779442 4.611200 3.774422 2.380812 9.932680 22 C 6.748929 5.847996 4.853768 1.340659 8.902499 23 C 8.466513 7.978983 6.816995 2.306314 7.773490 24 C 8.875888 8.029770 7.005685 1.341122 6.860647 25 C 10.297903 9.337637 8.368773 2.437923 5.389211 26 C 11.291023 10.501861 9.453056 3.718488 4.831692 27 C 12.610202 11.724106 10.720511 4.859763 3.508435 28 C 13.021399 11.910451 11.023163 5.061150 2.592651 29 C 12.177388 10.903325 10.114917 4.215569 3.511317 30 C 10.808515 9.582121 8.764345 2.830481 4.833055 31 C 14.425210 13.261715 12.405117 6.459308 1.162649 32 H 2.151857 2.099506 3.123817 8.972263 16.451293 33 H 2.150246 3.234783 2.134740 6.587051 14.010839 34 H 4.297547 4.213129 3.686604 5.782222 13.141611 35 H 6.755610 5.623662 6.073286 7.772610 14.323121 36 H 6.289126 4.769020 4.187913 2.556131 9.726842 37 H 9.181926 8.875336 7.661687 3.343363 7.713117 38 H 11.135209 10.560052 9.426169 4.078258 5.630445 39 H 13.405771 12.627877 11.576565 5.823509 3.489492 40 H 12.677433 11.249917 10.567322 4.853362 3.494077 41 H 10.217238 8.837876 8.125463 2.466304 5.652254 42 H 4.205603 2.495218 2.051398 4.784258 11.990566 43 H 3.979099 3.229666 2.077370 4.562534 11.826782 11 12 13 14 15 11 C 0.000000 12 C 2.088457 0.000000 13 C 3.467127 2.520382 0.000000 14 C 4.331209 3.272423 1.549100 0.000000 15 C 4.197934 3.789797 2.563925 1.567608 0.000000 16 C 4.359291 3.987297 3.594758 2.568909 1.398665 17 C 4.865111 4.992742 4.740678 3.842020 2.402044 18 C 5.270326 5.754749 5.126407 4.372845 2.805244 19 C 5.094466 5.582590 4.443669 3.856694 2.414448 20 C 4.555688 4.672265 3.167934 2.590067 1.395995 21 C 5.683087 4.650619 2.497721 1.477170 2.430248 22 C 6.841526 5.525108 3.573342 2.570400 3.619478 23 C 8.829349 7.179943 5.636238 4.736663 5.850178 24 C 9.032292 7.608854 5.684383 4.795287 5.765606 25 C 10.395457 9.033562 7.003005 6.163802 7.039593 26 C 11.501872 9.999961 8.121915 7.299668 8.250576 27 C 12.768029 11.322881 9.357365 8.558942 9.445794 28 C 13.035736 11.765451 9.617707 8.842169 9.597279 29 C 12.076959 10.963015 8.699202 7.936632 8.584321 30 C 10.733996 9.593235 7.358482 6.563259 7.254019 31 C 14.409159 13.173200 10.989900 10.236572 10.950804 32 H 1.081662 3.132520 4.454498 5.288966 4.951193 33 H 3.148755 1.080261 2.851372 3.381479 4.183785 34 H 4.495539 3.750951 3.826649 2.794635 2.179423 35 H 6.070047 6.719725 6.202506 5.456457 3.889313 36 H 5.966224 5.261961 2.903385 2.194331 2.670983 37 H 9.653213 7.895740 6.547698 5.682474 6.812164 38 H 11.472836 9.833332 8.165055 7.347384 8.390808 39 H 13.634096 12.106130 10.237492 9.447051 10.378452 40 H 12.468893 11.504819 9.151865 8.429704 8.954592 41 H 10.031600 9.052950 6.724276 5.950675 6.516517 42 H 3.743191 3.334149 1.087995 2.176597 2.831179 43 H 4.104631 2.768885 1.092930 2.152747 3.496361 16 17 18 19 20 16 C 0.000000 17 C 1.387625 0.000000 18 C 2.433546 1.397706 0.000000 19 C 2.781916 2.382445 1.379424 0.000000 20 C 2.399083 2.735342 2.385260 1.366844 0.000000 21 C 3.548616 4.683805 4.985481 4.265285 2.995685 22 C 4.494200 5.664596 6.085049 5.477542 4.290444 23 C 6.438232 7.627546 8.225707 7.781527 6.662789 24 C 6.545475 7.628224 7.995066 7.385105 6.304504 25 C 7.849948 8.842978 9.088899 8.419664 7.416349 26 C 8.972064 10.000550 10.339827 9.739735 8.728914 27 C 10.197103 11.162420 11.410216 10.767245 9.812464 28 C 10.434998 11.299411 11.376223 10.641058 9.766473 29 C 9.494086 10.295083 10.257365 9.451699 8.617813 30 C 8.168745 9.027525 9.058589 8.270204 7.368009 31 C 11.794473 12.610690 12.625838 11.871960 11.049509 32 H 5.015812 5.263315 5.522356 5.419059 5.114829 33 H 4.315120 5.463077 6.371372 6.249214 5.255892 34 H 1.083455 2.129217 3.399102 3.863833 3.399712 35 H 3.400005 2.144701 1.089376 2.175051 3.388291 36 H 3.947444 4.863623 4.854314 3.899636 2.687713 37 H 7.294977 8.489247 9.166261 8.793335 7.690981 38 H 9.016883 10.113475 10.591174 10.078553 9.026031 39 H 11.078738 12.067829 12.376083 11.775424 10.810038 40 H 9.909669 10.613240 10.434869 9.566231 8.822329 41 H 7.502976 8.294212 8.211660 7.350229 6.485713 42 H 4.062439 5.021582 5.109818 4.182254 2.926739 43 H 4.460128 5.698394 6.168071 5.493029 4.181490 21 22 23 24 25 21 C 0.000000 22 C 1.384049 0.000000 23 C 3.798056 2.429456 0.000000 24 C 3.533203 2.226457 1.401135 0.000000 25 C 4.809946 3.607087 2.553373 1.471687 0.000000 26 C 6.029845 4.734286 3.021495 2.509334 1.401771 27 C 7.227400 5.991110 4.406483 3.778731 2.422400 28 C 7.420662 6.334918 5.219898 4.268026 2.796562 29 C 6.474009 5.549417 4.970881 3.758564 2.422668 30 C 5.107973 4.164744 3.794785 2.479463 1.402336 31 C 8.800320 7.748980 6.624666 5.698007 4.226564 32 H 6.612181 7.822705 9.868419 10.026683 11.370396 33 H 4.659936 5.286391 6.627932 7.229705 8.674685 34 H 3.876748 4.599207 6.247285 6.584573 7.953959 35 H 6.015880 7.072171 9.158878 8.894529 9.925263 36 H 1.085042 2.090109 4.464286 3.872879 4.928419 37 H 4.844359 3.492217 1.081491 2.236800 2.942425 38 H 6.214781 4.851177 2.716693 2.747934 2.167247 39 H 8.163510 6.880975 5.061178 4.655233 3.406113 40 H 6.953642 6.190208 5.916236 4.626638 3.406796 41 H 4.475366 3.773419 4.067887 2.668585 2.149013 42 H 2.700436 3.899403 6.110559 5.917966 7.111091 43 H 2.771055 3.490835 5.224063 5.394424 6.707709 26 27 28 29 30 26 C 0.000000 27 C 1.386035 0.000000 28 C 2.411211 1.401712 0.000000 29 C 2.791680 2.428892 1.402197 0.000000 30 C 2.417447 2.791108 2.410772 1.385363 0.000000 31 C 3.717766 2.451242 1.430003 2.453288 3.718383 32 H 12.508348 13.758183 13.977451 12.975033 11.646314 33 H 9.527418 10.878609 11.437282 10.744974 9.375948 34 H 8.961291 10.242074 10.620739 9.793173 8.447616 35 H 11.171774 12.195123 12.107094 10.971915 9.829117 36 H 6.257237 7.328075 7.315548 6.221074 4.922442 37 H 2.889525 4.223398 5.272108 5.308796 4.318532 38 H 1.084686 2.129673 3.386516 3.876240 3.408356 39 H 2.148121 1.084455 2.158262 3.410871 3.875549 40 H 3.876273 3.410808 2.158622 1.084606 2.148084 41 H 3.396355 3.875196 3.397210 2.146668 1.084153 42 H 8.315437 9.464811 9.574246 8.553662 7.267458 43 H 7.718041 8.967649 9.325593 8.514262 7.189538 31 32 33 34 35 31 C 0.000000 32 H 15.336961 0.000000 33 H 12.855777 4.164478 0.000000 34 H 12.007333 5.225033 3.854655 0.000000 35 H 13.312422 6.176589 7.358266 4.266659 0.000000 36 H 8.632399 6.801170 5.440469 4.512471 5.830858 37 H 6.604310 10.707691 7.238112 6.994961 10.083598 38 H 4.579017 12.509095 9.257158 8.876443 11.452492 39 H 2.672812 14.643384 11.596042 11.055550 13.162116 40 H 2.675669 13.316819 11.373844 10.309434 11.090696 41 H 4.597017 10.898275 8.947348 7.896043 8.969129 42 H 10.896844 4.585167 3.833820 4.529171 6.147908 43 H 10.699690 5.131884 2.765091 4.511866 7.251407 36 37 38 39 40 36 H 0.000000 37 H 5.542715 0.000000 38 H 6.614431 2.218323 0.000000 39 H 8.330012 4.666293 2.452141 0.000000 40 H 6.542924 6.333890 4.960796 4.305510 0.000000 41 H 4.111101 4.801414 4.302194 4.959648 2.479742 42 H 2.680094 7.085556 8.488754 10.398071 8.890192 43 H 3.317317 6.054681 7.680485 9.790002 9.045076 41 42 43 41 H 0.000000 42 H 6.527271 0.000000 43 H 6.676257 1.782348 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): 0.3150513 0.0583377 0.0552082 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 2801.3843490377 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-83015.chk" B after Tr= -0.000013 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= 37192323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2845. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1951 49. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2845. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2132 405. Error on total polarization charges = 0.00821 SCF Done: E(RAPF) = -1753.54017657 A.U. after 2 cycles NFock= 2 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 0.000000464 0.000000010 -0.000000008 2 9 -0.000001096 -0.000000419 0.000000555 3 9 -0.000000786 0.000000015 -0.000000262 4 8 -0.000000172 0.000000018 -0.000000077 5 1 -0.000000173 -0.000000086 0.000000134 6 7 -0.000000913 0.000000223 -0.000000581 7 7 -0.000000986 0.000000240 -0.000000591 8 7 -0.000000660 0.000000220 -0.000000541 9 7 0.000000354 0.000000072 0.000000076 10 7 0.000001686 -0.000000057 0.000000434 11 6 -0.000001121 0.000000268 -0.000000622 12 6 -0.000000635 0.000000242 -0.000000520 13 6 -0.000000424 0.000000222 -0.000000472 14 6 -0.000000308 -0.000000004 -0.000000193 15 6 -0.000000678 -0.000000016 -0.000000009 16 6 -0.000000793 -0.000000211 0.000000158 17 6 -0.000000996 -0.000000300 0.000000358 18 6 -0.000001137 -0.000000237 0.000000380 19 6 -0.000001107 -0.000000522 0.000000130 20 6 -0.000000862 0.000000086 -0.000000048 21 6 -0.000000105 0.000000071 -0.000000131 22 6 0.000000198 -0.000000021 0.000000011 23 6 0.000000757 0.000000017 0.000000189 24 6 0.000000663 -0.000000037 0.000000179 25 6 0.000000906 -0.000000015 0.000000186 26 6 0.000001229 0.000000000 0.000000254 27 6 0.000001437 -0.000000054 0.000000300 28 6 0.000001318 -0.000000038 0.000000279 29 6 0.000000985 -0.000000018 0.000000240 30 6 0.000000779 -0.000000026 0.000000201 31 6 0.000001500 -0.000000026 0.000000442 32 1 -0.000001375 0.000000239 -0.000000680 33 1 -0.000000397 0.000000249 -0.000000491 34 1 -0.000000613 -0.000000218 0.000000241 35 1 -0.000001391 -0.000000451 0.000000470 36 1 -0.000000232 0.000000078 -0.000000113 37 1 0.000001000 -0.000000020 0.000000205 38 1 0.000001322 -0.000000001 0.000000248 39 1 0.000001674 -0.000000021 0.000000369 40 1 0.000000893 -0.000000044 0.000000265 41 1 0.000000536 -0.000000017 0.000000143 42 1 -0.000000532 0.000000277 -0.000000542 43 1 -0.000000210 0.000000315 -0.000000564 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001686 RMS 0.000000584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000177 RMS 0.000000030 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 47 DE= -8.64D-12 DEPred=-1.78D-12 R= 4.86D+00 Trust test= 4.86D+00 RLast= 2.99D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 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 --- 0.00064 0.00332 0.00461 0.00570 0.00887 Eigenvalues --- 0.01193 0.01491 0.01529 0.01710 0.01786 Eigenvalues --- 0.01811 0.01840 0.01932 0.02020 0.02062 Eigenvalues --- 0.02064 0.02118 0.02127 0.02133 0.02164 Eigenvalues --- 0.02170 0.02174 0.02201 0.02207 0.02229 Eigenvalues --- 0.02292 0.02334 0.02443 0.02478 0.02494 Eigenvalues --- 0.02517 0.03796 0.04496 0.04892 0.05501 Eigenvalues --- 0.05767 0.06226 0.06525 0.07164 0.07351 Eigenvalues --- 0.07749 0.08345 0.09456 0.11736 0.12739 Eigenvalues --- 0.15192 0.15677 0.15853 0.15944 0.15958 Eigenvalues --- 0.15992 0.16003 0.16005 0.16020 0.16078 Eigenvalues --- 0.16173 0.16580 0.18789 0.20707 0.22037 Eigenvalues --- 0.22680 0.22966 0.23209 0.23362 0.23712 Eigenvalues --- 0.23912 0.24177 0.24307 0.24762 0.24963 Eigenvalues --- 0.25080 0.25128 0.25400 0.25819 0.25960 Eigenvalues --- 0.27332 0.28137 0.31592 0.33020 0.34296 Eigenvalues --- 0.34455 0.34624 0.34966 0.35203 0.35319 Eigenvalues --- 0.35354 0.35373 0.35445 0.35530 0.35702 Eigenvalues --- 0.35824 0.35907 0.36299 0.36893 0.39676 Eigenvalues --- 0.40327 0.40767 0.41285 0.41696 0.42369 Eigenvalues --- 0.43096 0.43878 0.44681 0.45490 0.45651 Eigenvalues --- 0.46295 0.46535 0.46722 0.47073 0.48558 Eigenvalues --- 0.49323 0.50327 0.51530 0.51937 0.52172 Eigenvalues --- 0.53417 0.54161 0.54480 0.55538 0.56797 Eigenvalues --- 0.59864 0.66054 1.26267 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-1.40035862D-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: 0.30395 0.69605 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000659 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35230 0.00000 -0.00000 0.00000 -0.00000 3.35230 R2 3.19339 0.00000 -0.00000 0.00000 0.00000 3.19339 R3 2.54304 -0.00000 -0.00000 -0.00000 -0.00000 2.54304 R4 2.58660 -0.00000 -0.00000 -0.00000 -0.00000 2.58660 R5 1.82708 -0.00000 -0.00000 0.00000 0.00000 1.82708 R6 2.66304 -0.00000 -0.00000 -0.00000 -0.00000 2.66304 R7 2.56909 0.00000 -0.00000 0.00000 0.00000 2.56909 R8 2.49445 -0.00000 0.00000 0.00000 0.00000 2.49445 R9 2.55544 0.00000 0.00000 -0.00000 0.00000 2.55544 R10 2.49580 -0.00000 0.00000 -0.00000 0.00000 2.49580 R11 2.54688 -0.00000 -0.00000 -0.00000 -0.00000 2.54688 R12 2.72366 0.00000 0.00000 -0.00000 0.00000 2.72366 R13 2.53348 0.00000 -0.00000 0.00000 -0.00000 2.53348 R14 2.53435 0.00000 0.00000 0.00000 0.00000 2.53435 R15 2.19709 0.00000 0.00000 0.00000 0.00000 2.19709 R16 2.04404 0.00000 -0.00000 0.00000 0.00000 2.04404 R17 2.04140 -0.00000 -0.00000 -0.00000 -0.00000 2.04140 R18 2.92738 0.00000 -0.00000 -0.00000 -0.00000 2.92738 R19 2.05601 0.00000 -0.00000 0.00000 0.00000 2.05601 R20 2.06534 0.00000 -0.00000 0.00000 0.00000 2.06534 R21 2.96235 0.00000 0.00000 0.00000 0.00000 2.96235 R22 2.79145 0.00000 -0.00000 0.00000 -0.00000 2.79145 R23 2.64309 0.00000 0.00000 -0.00000 0.00000 2.64309 R24 2.63805 -0.00000 0.00000 -0.00000 -0.00000 2.63805 R25 2.62223 -0.00000 0.00000 -0.00000 -0.00000 2.62223 R26 2.04743 0.00000 0.00000 -0.00000 0.00000 2.04743 R27 2.64128 -0.00000 0.00000 -0.00000 -0.00000 2.64128 R28 2.60673 -0.00000 0.00000 -0.00000 -0.00000 2.60673 R29 2.05862 -0.00000 0.00000 -0.00000 -0.00000 2.05862 R30 2.58296 -0.00000 -0.00000 -0.00000 -0.00000 2.58296 R31 2.61547 0.00000 0.00000 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0.00000 0.00000 0.00000 1.78511 A5 1.91530 0.00000 -0.00000 0.00000 0.00000 1.91530 A6 2.11135 -0.00000 0.00000 -0.00000 -0.00000 2.11135 A7 2.25599 0.00000 0.00000 -0.00000 0.00000 2.25599 A8 1.95899 0.00000 0.00000 0.00000 0.00000 1.95899 A9 2.01127 -0.00000 -0.00000 -0.00000 -0.00000 2.01127 A10 2.15100 0.00000 0.00000 -0.00000 -0.00000 2.15100 A11 2.12089 0.00000 -0.00000 0.00000 0.00000 2.12089 A12 1.92579 -0.00000 -0.00000 -0.00000 -0.00000 1.92579 A13 2.21563 0.00000 0.00000 -0.00000 -0.00000 2.21563 A14 2.14177 0.00000 -0.00000 0.00000 0.00000 2.14177 A15 1.96121 0.00000 -0.00000 0.00000 -0.00000 1.96121 A16 1.87759 0.00000 -0.00000 0.00000 0.00000 1.87759 A17 1.90844 0.00000 0.00000 0.00000 0.00000 1.90844 A18 1.92025 -0.00000 0.00000 -0.00000 0.00000 1.92025 A19 1.88301 0.00000 -0.00000 -0.00000 -0.00000 1.88301 A20 1.91322 0.00000 -0.00000 -0.00000 -0.00000 1.91322 A21 1.83668 0.00000 0.00000 0.00000 0.00000 1.83668 A22 1.95111 -0.00000 0.00000 -0.00000 0.00000 1.95111 A23 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D59 3.14136 0.00000 -0.00000 0.00000 0.00000 3.14136 D60 -0.05974 -0.00000 -0.00000 -0.00000 -0.00000 -0.05974 D61 0.06246 0.00000 0.00000 0.00000 0.00000 0.06246 D62 -3.13865 -0.00000 -0.00000 -0.00000 -0.00000 -3.13865 D63 -3.11027 -0.00000 0.00000 -0.00000 0.00000 -3.11027 D64 0.09458 0.00000 0.00000 0.00000 0.00000 0.09459 D65 0.09164 0.00000 0.00000 0.00000 0.00000 0.09164 D66 -2.98669 0.00000 0.00000 0.00000 0.00000 -2.98669 D67 -0.04002 -0.00000 -0.00000 -0.00000 -0.00000 -0.04002 D68 3.03529 -0.00000 -0.00000 -0.00000 -0.00000 3.03529 D69 3.05567 -0.00000 -0.00000 -0.00000 -0.00000 3.05567 D70 -0.04259 0.00000 -0.00000 0.00000 -0.00000 -0.04259 D71 0.07943 -0.00000 0.00000 0.00000 0.00000 0.07943 D72 -3.11919 -0.00000 0.00000 0.00000 0.00000 -3.11919 D73 -3.07156 -0.00000 0.00000 0.00000 0.00000 -3.07156 D74 0.01300 -0.00000 0.00000 0.00000 0.00000 0.01300 D75 0.00590 0.00000 -0.00000 -0.00000 -0.00000 0.00590 D76 3.13674 0.00000 0.00000 -0.00000 0.00000 3.13674 D77 -3.12697 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0.00000 0.00000 0.00000 0.00000 -0.00102 D96 3.14135 0.00000 -0.00000 0.00000 -0.00000 3.14135 D97 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D98 -0.00215 0.00000 0.00000 0.00000 0.00000 -0.00215 D99 0.00130 0.00000 -0.00000 -0.00000 -0.00000 0.00130 D100 -3.14099 0.00000 -0.00000 0.00000 0.00000 -3.14099 D101 -3.14107 0.00000 0.00000 -0.00000 0.00000 -3.14107 D102 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D103 0.00045 -0.00000 -0.00000 0.00000 -0.00000 0.00045 D104 3.14092 0.00000 -0.00000 0.00000 -0.00000 3.14091 D105 -3.14043 -0.00000 -0.00000 -0.00000 -0.00000 -3.14043 D106 0.00003 0.00000 -0.00000 -0.00000 -0.00000 0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-3.317426D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188309 5.347829 7.722857 2 9 0 -0.344096 7.422907 1.453283 3 9 0 2.950013 10.166725 4.809991 4 8 0 2.719524 5.927454 5.037974 5 1 0 1.771463 5.742807 4.994543 6 7 0 5.179230 6.080576 1.628699 7 7 0 4.919258 8.144665 2.520671 8 7 0 4.750544 7.192482 3.465949 9 7 0 1.879734 7.719599 8.749509 10 7 0 -0.096607 9.160462 15.950380 11 6 0 5.173795 7.427115 1.441487 12 6 0 4.904919 5.972065 2.915322 13 6 0 4.413375 7.545206 4.822136 14 6 0 2.912828 7.320034 5.134174 15 6 0 2.012012 8.104089 4.118703 16 6 0 1.196085 7.402882 3.224928 17 6 0 0.435482 8.112363 2.306438 18 6 0 0.408442 9.509770 2.296063 19 6 0 1.248408 10.183506 3.158237 20 6 0 2.047290 9.496760 4.029116 21 6 0 2.560827 7.839703 6.471362 22 6 0 2.201595 7.117191 7.595872 23 6 0 1.753339 5.496161 9.349035 24 6 0 1.635891 6.839037 9.731222 25 6 0 1.266571 7.314691 11.074062 26 6 0 1.078591 6.427624 12.143051 27 6 0 0.727839 6.898030 13.398752 28 6 0 0.560138 8.274456 13.603996 29 6 0 0.748099 9.170786 12.542196 30 6 0 1.098259 8.689875 11.291060 31 6 0 0.198001 8.763484 14.898065 32 1 0 5.368845 7.893626 0.485289 33 1 0 4.809615 5.058637 3.484118 34 1 0 1.179776 6.320362 3.182978 35 1 0 -0.313668 10.013220 1.654319 36 1 0 2.573270 8.916985 6.600304 37 1 0 1.594800 4.613722 9.953841 38 1 0 1.209381 5.359457 12.007200 39 1 0 0.584669 6.206685 14.221908 40 1 0 0.618319 10.235442 12.703555 41 1 0 1.245120 9.375147 10.463882 42 1 0 4.669887 8.593165 4.962550 43 1 0 4.995829 6.929218 5.511919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072947 0.000000 3 F 5.682142 5.444922 0.000000 4 O 2.797633 4.946934 4.251649 0.000000 5 H 2.788093 4.454082 4.581930 0.966850 0.000000 6 N 6.827979 5.686806 5.637964 4.206751 4.801653 7 N 6.507159 5.418777 3.634232 4.011442 4.668787 8 N 5.299911 5.482634 3.727530 2.862970 3.648709 9 N 2.602791 7.633371 4.759593 4.206248 4.244903 10 N 9.351425 14.602950 11.593219 11.724485 11.627571 11 C 7.258937 5.517905 4.878267 4.605121 5.199707 12 C 5.557161 5.638675 5.000660 3.046898 3.767527 13 C 4.265392 5.830751 3.002322 2.352199 3.202821 14 C 3.334037 4.916004 2.865331 1.409220 1.951885 15 C 4.540702 3.622115 2.369006 2.466450 2.529944 16 C 5.043721 2.347612 3.636965 2.790142 2.493682 17 C 6.328716 1.345721 4.100126 4.177554 3.824337 18 C 7.066808 2.373096 3.634695 5.068744 4.830076 19 C 6.715872 3.614394 2.371503 4.879710 4.833778 20 C 5.556729 4.080994 1.368768 3.769568 3.885910 21 C 2.813262 5.813210 2.885594 2.395096 2.683480 22 C 1.773963 6.656231 4.197728 2.868200 2.973359 23 C 1.689869 8.393717 6.621867 4.439007 4.361510 24 C 2.561718 8.531444 6.084319 4.902227 4.863767 25 C 3.993585 9.755273 7.085666 6.361593 6.299706 26 C 4.683540 10.829855 8.441378 7.309237 7.214583 27 C 6.062332 12.004947 9.454588 8.649360 8.547188 28 C 6.767856 12.214032 9.307347 9.140465 9.055343 29 C 6.317851 11.278828 8.101069 8.409464 8.352568 30 C 5.008947 10.023345 6.900314 7.025706 6.984593 31 C 8.192169 13.522321 10.550445 10.565157 10.472823 32 H 8.305376 5.813457 5.451676 5.622425 6.156342 33 H 4.992172 6.022856 5.595411 2.745503 3.461190 34 H 4.751154 2.555315 4.536013 2.442583 1.991339 35 H 8.053131 2.598281 4.542404 6.110880 5.808726 36 H 3.761275 6.102058 2.215628 3.376323 3.646473 37 H 2.422490 9.160258 7.689710 5.211204 5.089271 38 H 4.394773 10.865371 8.828332 7.153549 7.045584 39 H 6.748849 12.859999 10.481458 9.432933 9.314931 40 H 7.152690 11.636374 8.231031 9.040739 8.996798 41 H 4.962067 9.355626 5.958166 6.595524 6.586699 42 H 4.930490 6.230930 2.336094 3.303880 4.065271 43 H 3.907839 6.725404 3.893523 2.531742 3.474447 6 7 8 9 10 6 N 0.000000 7 N 2.263551 0.000000 8 N 2.189885 1.352283 0.000000 9 N 8.017419 6.943905 6.036175 0.000000 10 N 15.570187 14.371772 13.536204 7.604903 0.000000 11 C 1.359502 1.320721 2.081500 8.021444 15.533499 12 C 1.320008 2.208199 1.347753 6.800247 14.321099 13 C 3.595791 2.431462 1.441298 4.676966 12.115561 14 C 4.354445 3.396495 2.485245 3.781214 11.376914 15 C 4.508437 3.317745 2.959168 4.648623 12.064442 16 C 4.490199 3.861119 3.568829 5.575723 12.911130 17 C 5.204867 4.489007 4.561842 6.614626 13.694479 18 C 5.913135 4.718202 5.058884 6.856849 13.668118 19 C 5.884291 4.247176 4.615828 6.142616 12.903278 20 C 5.219327 3.514509 3.596448 5.046631 12.117174 21 C 5.779442 4.611200 3.774422 2.380812 9.932680 22 C 6.748929 5.847997 4.853769 1.340659 8.902499 23 C 8.466515 7.978984 6.816997 2.306314 7.773491 24 C 8.875889 8.029771 7.005686 1.341122 6.860647 25 C 10.297904 9.337638 8.368774 2.437923 5.389211 26 C 11.291027 10.501864 9.453060 3.718488 4.831692 27 C 12.610205 11.724109 10.720514 4.859763 3.508435 28 C 13.021400 11.910452 11.023164 5.061150 2.592651 29 C 12.177387 10.903324 10.114915 4.215569 3.511318 30 C 10.808514 9.582119 8.764344 2.830480 4.833055 31 C 14.425211 13.261715 12.405118 6.459308 1.162649 32 H 2.151857 2.099506 3.123817 8.972263 16.451294 33 H 2.150246 3.234783 2.134740 6.587052 14.010841 34 H 4.297548 4.213130 3.686604 5.782221 13.141609 35 H 6.755611 5.623662 6.073286 7.772608 14.323116 36 H 6.289126 4.769019 4.187912 2.556131 9.726841 37 H 9.181928 8.875337 7.661688 3.343363 7.713118 38 H 11.135215 10.560057 9.426175 4.078259 5.630445 39 H 13.405776 12.627881 11.576570 5.823509 3.489492 40 H 12.677431 11.249913 10.567319 4.853361 3.494077 41 H 10.217235 8.837872 8.125459 2.466303 5.652254 42 H 4.205603 2.495218 2.051398 4.784259 11.990567 43 H 3.979099 3.229666 2.077370 4.562536 11.826784 11 12 13 14 15 11 C 0.000000 12 C 2.088457 0.000000 13 C 3.467127 2.520382 0.000000 14 C 4.331209 3.272423 1.549100 0.000000 15 C 4.197934 3.789797 2.563925 1.567608 0.000000 16 C 4.359292 3.987298 3.594758 2.568909 1.398665 17 C 4.865111 4.992742 4.740678 3.842020 2.402044 18 C 5.270326 5.754749 5.126407 4.372845 2.805244 19 C 5.094466 5.582590 4.443669 3.856694 2.414448 20 C 4.555688 4.672265 3.167934 2.590067 1.395995 21 C 5.683087 4.650619 2.497721 1.477170 2.430248 22 C 6.841526 5.525109 3.573343 2.570400 3.619477 23 C 8.829350 7.179945 5.636240 4.736664 5.850178 24 C 9.032293 7.608856 5.684384 4.795287 5.765605 25 C 10.395457 9.033563 7.003006 6.163802 7.039592 26 C 11.501875 9.999965 8.121919 7.299669 8.250573 27 C 12.768031 11.322884 9.357369 8.558943 9.445792 28 C 13.035737 11.765452 9.617708 8.842169 9.597278 29 C 12.076958 10.963014 8.699201 7.936632 8.584320 30 C 10.733994 9.593233 7.358481 6.563258 7.254019 31 C 14.409160 13.173201 10.989901 10.236571 10.950803 32 H 1.081662 3.132520 4.454498 5.288966 4.951193 33 H 3.148755 1.080261 2.851372 3.381479 4.183786 34 H 4.495540 3.750952 3.826650 2.794635 2.179423 35 H 6.070048 6.719725 6.202507 5.456457 3.889313 36 H 5.966224 5.261961 2.903385 2.194331 2.670983 37 H 9.653215 7.895741 6.547699 5.682474 6.812163 38 H 11.472841 9.833338 8.165061 7.347386 8.390805 39 H 13.634100 12.106135 10.237497 9.447051 10.378449 40 H 12.468890 11.504817 9.151862 8.429703 8.954592 41 H 10.031596 9.052947 6.724271 5.950674 6.516518 42 H 3.743191 3.334149 1.087995 2.176597 2.831179 43 H 4.104631 2.768885 1.092930 2.152747 3.496361 16 17 18 19 20 16 C 0.000000 17 C 1.387625 0.000000 18 C 2.433546 1.397706 0.000000 19 C 2.781916 2.382444 1.379424 0.000000 20 C 2.399083 2.735342 2.385260 1.366844 0.000000 21 C 3.548616 4.683805 4.985480 4.265285 2.995685 22 C 4.494199 5.664595 6.085048 5.477541 4.290444 23 C 6.438230 7.627544 8.225705 7.781526 6.662788 24 C 6.545473 7.628221 7.995064 7.385103 6.304503 25 C 7.849946 8.842975 9.088896 8.419662 7.416347 26 C 8.972059 10.000544 10.339820 9.739731 8.728912 27 C 10.197099 11.162414 11.410210 10.767241 9.812462 28 C 10.434995 11.299408 11.376219 10.641055 9.766472 29 C 9.494086 10.295083 10.257365 9.451698 8.617812 30 C 8.168745 9.027525 9.058589 8.270204 7.368008 31 C 11.794471 12.610686 12.625834 11.871957 11.049507 32 H 5.015813 5.263316 5.522356 5.419058 5.114829 33 H 4.315121 5.463077 6.371372 6.249214 5.255892 34 H 1.083455 2.129217 3.399102 3.863833 3.399712 35 H 3.400005 2.144701 1.089376 2.175051 3.388291 36 H 3.947444 4.863623 4.854314 3.899635 2.687713 37 H 7.294975 8.489245 9.166259 8.793333 7.690980 38 H 9.016877 10.113466 10.591165 10.078547 9.026029 39 H 11.078732 12.067820 12.376074 11.775418 10.810035 40 H 9.909671 10.613242 10.434871 9.566232 8.822329 41 H 7.502979 8.294216 8.211664 7.350231 6.485713 42 H 4.062439 5.021582 5.109818 4.182254 2.926739 43 H 4.460128 5.698395 6.168071 5.493029 4.181490 21 22 23 24 25 21 C 0.000000 22 C 1.384049 0.000000 23 C 3.798056 2.429456 0.000000 24 C 3.533203 2.226457 1.401135 0.000000 25 C 4.809946 3.607087 2.553373 1.471687 0.000000 26 C 6.029845 4.734287 3.021495 2.509334 1.401771 27 C 7.227400 5.991110 4.406483 3.778731 2.422400 28 C 7.420662 6.334918 5.219898 4.268026 2.796562 29 C 6.474009 5.549416 4.970881 3.758564 2.422668 30 C 5.107972 4.164744 3.794786 2.479463 1.402336 31 C 8.800320 7.748980 6.624667 5.698007 4.226564 32 H 6.612181 7.822705 9.868420 10.026683 11.370397 33 H 4.659936 5.286392 6.627933 7.229707 8.674687 34 H 3.876748 4.599206 6.247283 6.584571 7.953957 35 H 6.015879 7.072170 9.158875 8.894526 9.925259 36 H 1.085042 2.090109 4.464286 3.872879 4.928419 37 H 4.844360 3.492217 1.081491 2.236801 2.942425 38 H 6.214783 4.851178 2.716692 2.747934 2.167247 39 H 8.163511 6.880975 5.061178 4.655233 3.406113 40 H 6.953641 6.190207 5.916237 4.626638 3.406796 41 H 4.475364 3.773419 4.067887 2.668585 2.149013 42 H 2.700436 3.899404 6.110560 5.917967 7.111093 43 H 2.771055 3.490836 5.224065 5.394426 6.707711 26 27 28 29 30 26 C 0.000000 27 C 1.386035 0.000000 28 C 2.411211 1.401712 0.000000 29 C 2.791680 2.428892 1.402197 0.000000 30 C 2.417447 2.791108 2.410772 1.385363 0.000000 31 C 3.717766 2.451242 1.430003 2.453288 3.718383 32 H 12.508351 13.758185 13.977451 12.975031 11.646312 33 H 9.527422 10.878613 11.437284 10.744974 9.375947 34 H 8.961286 10.242069 10.620737 9.793173 8.447617 35 H 11.171766 12.195115 12.107089 10.971915 9.829117 36 H 6.257237 7.328075 7.315548 6.221073 4.922441 37 H 2.889525 4.223399 5.272109 5.308797 4.318533 38 H 1.084686 2.129673 3.386516 3.876240 3.408356 39 H 2.148121 1.084455 2.158262 3.410871 3.875549 40 H 3.876273 3.410808 2.158622 1.084606 2.148084 41 H 3.396355 3.875196 3.397210 2.146668 1.084153 42 H 8.315441 9.464815 9.574247 8.553660 7.267456 43 H 7.718047 8.967655 9.325595 8.514260 7.189536 31 32 33 34 35 31 C 0.000000 32 H 15.336961 0.000000 33 H 12.855779 4.164478 0.000000 34 H 12.007331 5.225034 3.854655 0.000000 35 H 13.312417 6.176589 7.358267 4.266659 0.000000 36 H 8.632398 6.801169 5.440469 4.512471 5.830858 37 H 6.604311 10.707691 7.238114 6.994959 10.083596 38 H 4.579017 12.509100 9.257165 8.876436 11.452481 39 H 2.672812 14.643388 11.596047 11.055544 13.162105 40 H 2.675669 13.316816 11.373842 10.309436 11.090698 41 H 4.597017 10.898272 8.947345 7.896046 8.969133 42 H 10.896845 4.585167 3.833820 4.529171 6.147908 43 H 10.699692 5.131884 2.765091 4.511866 7.251407 36 37 38 39 40 36 H 0.000000 37 H 5.542715 0.000000 38 H 6.614433 2.218322 0.000000 39 H 8.330013 4.666293 2.452140 0.000000 40 H 6.542922 6.333891 4.960796 4.305510 0.000000 41 H 4.111099 4.801415 4.302194 4.959648 2.479742 42 H 2.680094 7.085557 8.488761 10.398077 8.890187 43 H 3.317317 6.054683 7.680495 9.790010 9.045072 41 42 43 41 H 0.000000 42 H 6.527265 0.000000 43 H 6.676251 1.782348 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): 0.3150512 0.0583377 0.0552083 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 2801.3843646385 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-83015.chk" B after Tr= 0.000009 -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= 37192323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 634. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2705 240. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 634. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 2365 1847. Error on total polarization charges = 0.00821 SCF Done: E(RAPF) = -1753.54017657 A.U. after 4 cycles NFock= 4 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 0.000000443 0.000000032 0.000000064 2 9 -0.000001124 -0.000000457 0.000000512 3 9 -0.000000748 0.000000053 -0.000000214 4 8 -0.000000196 0.000000026 -0.000000073 5 1 -0.000000160 -0.000000098 0.000000125 6 7 -0.000000912 0.000000244 -0.000000597 7 7 -0.000000983 0.000000230 -0.000000581 8 7 -0.000000667 0.000000240 -0.000000535 9 7 0.000000374 -0.000000002 0.000000044 10 7 0.000001684 -0.000000055 0.000000440 11 6 -0.000001116 0.000000237 -0.000000622 12 6 -0.000000632 0.000000247 -0.000000527 13 6 -0.000000429 0.000000234 -0.000000462 14 6 -0.000000345 0.000000058 -0.000000137 15 6 -0.000000634 -0.000000108 0.000000034 16 6 -0.000000731 -0.000000215 0.000000216 17 6 -0.000001028 -0.000000338 0.000000346 18 6 -0.000001218 -0.000000357 0.000000297 19 6 -0.000001093 -0.000000112 0.000000135 20 6 -0.000000833 -0.000000130 -0.000000020 21 6 -0.000000132 0.000000036 -0.000000066 22 6 0.000000204 0.000000030 -0.000000005 23 6 0.000000773 0.000000001 0.000000119 24 6 0.000000684 0.000000019 0.000000115 25 6 0.000000900 -0.000000006 0.000000193 26 6 0.000001230 -0.000000015 0.000000266 27 6 0.000001429 0.000000024 0.000000331 28 6 0.000001302 -0.000000028 0.000000341 29 6 0.000000971 -0.000000060 0.000000289 30 6 0.000000775 -0.000000013 0.000000200 31 6 0.000001537 -0.000000075 0.000000309 32 1 -0.000001375 0.000000239 -0.000000673 33 1 -0.000000399 0.000000245 -0.000000489 34 1 -0.000000619 -0.000000210 0.000000237 35 1 -0.000001400 -0.000000432 0.000000450 36 1 -0.000000228 0.000000027 -0.000000121 37 1 0.000001003 0.000000009 0.000000189 38 1 0.000001346 0.000000008 0.000000252 39 1 0.000001704 -0.000000014 0.000000354 40 1 0.000000872 -0.000000057 0.000000248 41 1 0.000000510 -0.000000030 0.000000144 42 1 -0.000000531 0.000000255 -0.000000549 43 1 -0.000000209 0.000000319 -0.000000577 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001704 RMS 0.000000583 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 0.000000012 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 48 DE= 6.78D-11 DEPred=-3.32D-12 R=-2.04D+01 Trust test=-2.04D+01 RLast= 2.08D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 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 --- 0.00065 0.00324 0.00460 0.00562 0.00882 Eigenvalues --- 0.01195 0.01496 0.01529 0.01710 0.01786 Eigenvalues --- 0.01812 0.01863 0.01933 0.02021 0.02062 Eigenvalues --- 0.02064 0.02122 0.02127 0.02132 0.02168 Eigenvalues --- 0.02170 0.02179 0.02201 0.02207 0.02256 Eigenvalues --- 0.02291 0.02333 0.02442 0.02477 0.02495 Eigenvalues --- 0.02518 0.03804 0.04481 0.04888 0.05500 Eigenvalues --- 0.05767 0.06240 0.06522 0.07211 0.07354 Eigenvalues --- 0.07743 0.08345 0.09438 0.11933 0.12750 Eigenvalues --- 0.15171 0.15674 0.15848 0.15942 0.15958 Eigenvalues --- 0.15993 0.16003 0.16005 0.16019 0.16074 Eigenvalues --- 0.16188 0.16635 0.18800 0.20732 0.22037 Eigenvalues --- 0.22684 0.22967 0.23212 0.23347 0.23710 Eigenvalues --- 0.23907 0.24179 0.24281 0.24747 0.24966 Eigenvalues --- 0.25084 0.25117 0.25399 0.25816 0.25950 Eigenvalues --- 0.27316 0.28149 0.31583 0.33009 0.34297 Eigenvalues --- 0.34450 0.34638 0.34966 0.35203 0.35319 Eigenvalues --- 0.35355 0.35375 0.35445 0.35530 0.35699 Eigenvalues --- 0.35825 0.35906 0.36292 0.36888 0.39685 Eigenvalues --- 0.40299 0.40905 0.41282 0.41742 0.42370 Eigenvalues --- 0.43122 0.43868 0.44656 0.45492 0.45599 Eigenvalues --- 0.46310 0.46538 0.46721 0.47094 0.48471 Eigenvalues --- 0.49370 0.50318 0.51518 0.51916 0.52181 Eigenvalues --- 0.53407 0.54172 0.54513 0.55586 0.56807 Eigenvalues --- 0.59858 0.66057 1.26269 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-1.98485449D-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: 0.72979 0.27021 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000189 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35230 -0.00000 0.00000 -0.00000 -0.00000 3.35230 R2 3.19339 -0.00000 -0.00000 0.00000 -0.00000 3.19339 R3 2.54304 0.00000 0.00000 0.00000 0.00000 2.54304 R4 2.58660 0.00000 0.00000 -0.00000 0.00000 2.58660 R5 1.82708 -0.00000 -0.00000 -0.00000 -0.00000 1.82708 R6 2.66304 -0.00000 0.00000 -0.00000 0.00000 2.66304 R7 2.56909 -0.00000 -0.00000 0.00000 0.00000 2.56909 R8 2.49445 0.00000 -0.00000 0.00000 -0.00000 2.49445 R9 2.55544 -0.00000 -0.00000 -0.00000 -0.00000 2.55544 R10 2.49580 0.00000 -0.00000 0.00000 0.00000 2.49580 R11 2.54688 -0.00000 0.00000 -0.00000 -0.00000 2.54688 R12 2.72366 0.00000 -0.00000 0.00000 0.00000 2.72366 R13 2.53348 -0.00000 0.00000 0.00000 0.00000 2.53348 R14 2.53435 -0.00000 -0.00000 0.00000 -0.00000 2.53435 R15 2.19709 0.00000 -0.00000 0.00000 0.00000 2.19709 R16 2.04404 -0.00000 -0.00000 0.00000 -0.00000 2.04404 R17 2.04140 -0.00000 0.00000 -0.00000 -0.00000 2.04140 R18 2.92738 -0.00000 0.00000 0.00000 0.00000 2.92738 R19 2.05601 -0.00000 -0.00000 -0.00000 -0.00000 2.05601 R20 2.06534 -0.00000 -0.00000 0.00000 -0.00000 2.06534 R21 2.96235 -0.00000 -0.00000 0.00000 -0.00000 2.96235 R22 2.79145 -0.00000 0.00000 0.00000 0.00000 2.79145 R23 2.64309 -0.00000 -0.00000 0.00000 -0.00000 2.64309 R24 2.63805 0.00000 0.00000 -0.00000 -0.00000 2.63805 R25 2.62223 0.00000 0.00000 -0.00000 0.00000 2.62223 R26 2.04743 -0.00000 -0.00000 -0.00000 -0.00000 2.04743 R27 2.64128 0.00000 0.00000 0.00000 0.00000 2.64128 R28 2.60673 0.00000 0.00000 -0.00000 0.00000 2.60673 R29 2.05862 0.00000 0.00000 0.00000 0.00000 2.05862 R30 2.58296 0.00000 0.00000 -0.00000 0.00000 2.58296 R31 2.61547 -0.00000 -0.00000 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1.78730 A4 1.78511 0.00000 -0.00000 -0.00000 -0.00000 1.78511 A5 1.91530 -0.00000 -0.00000 0.00000 0.00000 1.91530 A6 2.11135 0.00000 0.00000 -0.00000 0.00000 2.11135 A7 2.25599 -0.00000 -0.00000 -0.00000 -0.00000 2.25599 A8 1.95899 -0.00000 -0.00000 -0.00000 -0.00000 1.95899 A9 2.01127 0.00000 0.00000 0.00000 0.00000 2.01127 A10 2.15100 -0.00000 0.00000 -0.00000 -0.00000 2.15100 A11 2.12089 -0.00000 -0.00000 0.00000 -0.00000 2.12089 A12 1.92579 0.00000 0.00000 0.00000 0.00000 1.92579 A13 2.21563 -0.00000 0.00000 -0.00000 -0.00000 2.21563 A14 2.14177 -0.00000 -0.00000 -0.00000 -0.00000 2.14177 A15 1.96121 -0.00000 0.00000 0.00000 0.00000 1.96121 A16 1.87759 -0.00000 -0.00000 -0.00000 -0.00000 1.87759 A17 1.90844 -0.00000 -0.00000 0.00000 0.00000 1.90844 A18 1.92025 0.00000 -0.00000 -0.00000 -0.00000 1.92025 A19 1.88301 -0.00000 0.00000 0.00000 0.00000 1.88301 A20 1.91322 -0.00000 0.00000 0.00000 0.00000 1.91322 A21 1.83668 -0.00000 -0.00000 0.00000 -0.00000 1.83668 A22 1.95111 0.00000 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0.00000 -0.00000 -0.00463 D95 -0.00102 -0.00000 -0.00000 0.00000 -0.00000 -0.00102 D96 3.14135 -0.00000 0.00000 -0.00000 -0.00000 3.14135 D97 3.13866 -0.00000 -0.00000 -0.00000 -0.00000 3.13866 D98 -0.00215 -0.00000 -0.00000 -0.00000 -0.00000 -0.00215 D99 0.00130 -0.00000 0.00000 -0.00000 0.00000 0.00130 D100 -3.14099 -0.00000 -0.00000 -0.00000 -0.00000 -3.14099 D101 -3.14107 -0.00000 -0.00000 0.00000 -0.00000 -3.14107 D102 -0.00018 -0.00000 -0.00000 -0.00000 -0.00000 -0.00018 D103 0.00045 0.00000 0.00000 0.00000 0.00000 0.00045 D104 3.14091 -0.00000 0.00000 -0.00000 -0.00000 3.14091 D105 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D106 0.00003 -0.00000 0.00000 -0.00000 0.00000 0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-3.524338D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188308 5.347829 7.722857 2 9 0 -0.344095 7.422908 1.453282 3 9 0 2.950013 10.166725 4.809991 4 8 0 2.719523 5.927454 5.037974 5 1 0 1.771462 5.742807 4.994543 6 7 0 5.179230 6.080575 1.628699 7 7 0 4.919259 8.144664 2.520671 8 7 0 4.750544 7.192481 3.465950 9 7 0 1.879733 7.719599 8.749509 10 7 0 -0.096606 9.160462 15.950380 11 6 0 5.173795 7.427114 1.441488 12 6 0 4.904918 5.972064 2.915323 13 6 0 4.413375 7.545206 4.822136 14 6 0 2.912827 7.320034 5.134174 15 6 0 2.012012 8.104090 4.118703 16 6 0 1.196085 7.402882 3.224927 17 6 0 0.435483 8.112364 2.306437 18 6 0 0.408443 9.509771 2.296062 19 6 0 1.248409 10.183507 3.158237 20 6 0 2.047290 9.496761 4.029116 21 6 0 2.560826 7.839703 6.471362 22 6 0 2.201594 7.117191 7.595872 23 6 0 1.753338 5.496161 9.349035 24 6 0 1.635891 6.839037 9.731222 25 6 0 1.266571 7.314691 11.074062 26 6 0 1.078594 6.427625 12.143051 27 6 0 0.727842 6.898030 13.398752 28 6 0 0.560139 8.274455 13.603996 29 6 0 0.748097 9.170786 12.542196 30 6 0 1.098256 8.689874 11.291059 31 6 0 0.198002 8.763484 14.898065 32 1 0 5.368846 7.893625 0.485290 33 1 0 4.809613 5.058636 3.484119 34 1 0 1.179776 6.320362 3.182977 35 1 0 -0.313666 10.013222 1.654318 36 1 0 2.573269 8.916985 6.600304 37 1 0 1.594799 4.613722 9.953841 38 1 0 1.209387 5.359457 12.007201 39 1 0 0.584675 6.206685 14.221910 40 1 0 0.618314 10.235441 12.703554 41 1 0 1.245114 9.375146 10.463881 42 1 0 4.669887 8.593164 4.962551 43 1 0 4.995828 6.929217 5.511920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072948 0.000000 3 F 5.682142 5.444922 0.000000 4 O 2.797633 4.946934 4.251649 0.000000 5 H 2.788094 4.454082 4.581930 0.966850 0.000000 6 N 6.827978 5.686805 5.637965 4.206751 4.801653 7 N 6.507158 5.418777 3.634232 4.011442 4.668788 8 N 5.299911 5.482634 3.727530 2.862970 3.648709 9 N 2.602791 7.633372 4.759593 4.206248 4.244903 10 N 9.351425 14.602952 11.593219 11.724485 11.627572 11 C 7.258936 5.517904 4.878267 4.605121 5.199707 12 C 5.557160 5.638674 5.000660 3.046898 3.767527 13 C 4.265392 5.830751 3.002322 2.352199 3.202821 14 C 3.334036 4.916004 2.865331 1.409220 1.951885 15 C 4.540702 3.622115 2.369006 2.466450 2.529944 16 C 5.043721 2.347612 3.636965 2.790142 2.493682 17 C 6.328716 1.345721 4.100126 4.177554 3.824337 18 C 7.066808 2.373096 3.634695 5.068744 4.830076 19 C 6.715872 3.614394 2.371503 4.879710 4.833778 20 C 5.556729 4.080994 1.368768 3.769568 3.885910 21 C 2.813262 5.813211 2.885594 2.395096 2.683480 22 C 1.773963 6.656231 4.197728 2.868200 2.973359 23 C 1.689869 8.393718 6.621867 4.439006 4.361510 24 C 2.561718 8.531445 6.084319 4.902227 4.863768 25 C 3.993585 9.755274 7.085666 6.361593 6.299706 26 C 4.683540 10.829857 8.441377 7.309237 7.214584 27 C 6.062332 12.004950 9.454588 8.649360 8.547188 28 C 6.767856 12.214034 9.307347 9.140465 9.055343 29 C 6.317851 11.278829 8.101069 8.409464 8.352568 30 C 5.008947 10.023345 6.900314 7.025706 6.984592 31 C 8.192169 13.522323 10.550445 10.565157 10.472823 32 H 8.305376 5.813456 5.451676 5.622426 6.156342 33 H 4.992172 6.022856 5.595411 2.745503 3.461190 34 H 4.751154 2.555315 4.536013 2.442583 1.991340 35 H 8.053131 2.598281 4.542404 6.110880 5.808726 36 H 3.761275 6.102058 2.215627 3.376323 3.646473 37 H 2.422490 9.160259 7.689710 5.211204 5.089271 38 H 4.394773 10.865374 8.828331 7.153549 7.045585 39 H 6.748849 12.860003 10.481457 9.432933 9.314931 40 H 7.152690 11.636374 8.231031 9.040738 8.996797 41 H 4.962067 9.355625 5.958166 6.595524 6.586698 42 H 4.930490 6.230930 2.336094 3.303880 4.065271 43 H 3.907838 6.725403 3.893523 2.531742 3.474447 6 7 8 9 10 6 N 0.000000 7 N 2.263551 0.000000 8 N 2.189885 1.352283 0.000000 9 N 8.017419 6.943905 6.036174 0.000000 10 N 15.570186 14.371772 13.536204 7.604903 0.000000 11 C 1.359502 1.320721 2.081500 8.021444 15.533499 12 C 1.320008 2.208199 1.347753 6.800246 14.321098 13 C 3.595791 2.431462 1.441298 4.676966 12.115560 14 C 4.354445 3.396495 2.485245 3.781214 11.376914 15 C 4.508437 3.317745 2.959168 4.648623 12.064443 16 C 4.490199 3.861119 3.568829 5.575723 12.911131 17 C 5.204866 4.489007 4.561842 6.614627 13.694481 18 C 5.913135 4.718201 5.058884 6.856850 13.668120 19 C 5.884291 4.247176 4.615827 6.142616 12.903280 20 C 5.219327 3.514509 3.596448 5.046631 12.117175 21 C 5.779442 4.611200 3.774422 2.380812 9.932680 22 C 6.748929 5.847996 4.853769 1.340659 8.902499 23 C 8.466514 7.978983 6.816996 2.306314 7.773490 24 C 8.875889 8.029770 7.005685 1.341122 6.860647 25 C 10.297904 9.337638 8.368774 2.437923 5.389211 26 C 11.291026 10.501863 9.453058 3.718488 4.831692 27 C 12.610204 11.724108 10.720513 4.859763 3.508435 28 C 13.021400 11.910452 11.023164 5.061150 2.592651 29 C 12.177387 10.903324 10.114916 4.215569 3.511317 30 C 10.808515 9.582120 8.764344 2.830480 4.833055 31 C 14.425211 13.261715 12.405118 6.459308 1.162649 32 H 2.151857 2.099506 3.123817 8.972263 16.451293 33 H 2.150246 3.234783 2.134740 6.587052 14.010840 34 H 4.297548 4.213129 3.686604 5.782221 13.141610 35 H 6.755611 5.623662 6.073286 7.772609 14.323118 36 H 6.289126 4.769019 4.187913 2.556131 9.726842 37 H 9.181927 8.875336 7.661687 3.343363 7.713118 38 H 11.135213 10.560056 9.426173 4.078258 5.630445 39 H 13.405774 12.627880 11.576568 5.823509 3.489492 40 H 12.677431 11.249914 10.567320 4.853361 3.494077 41 H 10.217236 8.837873 8.125460 2.466303 5.652254 42 H 4.205603 2.495218 2.051398 4.784258 11.990567 43 H 3.979099 3.229666 2.077370 4.562535 11.826783 11 12 13 14 15 11 C 0.000000 12 C 2.088457 0.000000 13 C 3.467127 2.520382 0.000000 14 C 4.331209 3.272423 1.549100 0.000000 15 C 4.197934 3.789797 2.563925 1.567608 0.000000 16 C 4.359292 3.987297 3.594758 2.568909 1.398665 17 C 4.865111 4.992742 4.740678 3.842020 2.402044 18 C 5.270326 5.754749 5.126407 4.372845 2.805244 19 C 5.094466 5.582590 4.443669 3.856694 2.414448 20 C 4.555688 4.672265 3.167934 2.590067 1.395995 21 C 5.683087 4.650619 2.497721 1.477170 2.430248 22 C 6.841526 5.525108 3.573343 2.570400 3.619478 23 C 8.829350 7.179944 5.636239 4.736664 5.850178 24 C 9.032292 7.608855 5.684384 4.795287 5.765605 25 C 10.395457 9.033562 7.003006 6.163802 7.039592 26 C 11.501874 9.999964 8.121918 7.299669 8.250574 27 C 12.768031 11.322883 9.357368 8.558943 9.445792 28 C 13.035736 11.765452 9.617707 8.842169 9.597278 29 C 12.076958 10.963014 8.699201 7.936632 8.584321 30 C 10.733994 9.593234 7.358481 6.563258 7.254019 31 C 14.409160 13.173200 10.989901 10.236571 10.950803 32 H 1.081662 3.132520 4.454498 5.288966 4.951193 33 H 3.148755 1.080261 2.851372 3.381479 4.183785 34 H 4.495540 3.750952 3.826649 2.794635 2.179423 35 H 6.070048 6.719725 6.202507 5.456457 3.889313 36 H 5.966224 5.261961 2.903385 2.194331 2.670983 37 H 9.653214 7.895741 6.547699 5.682474 6.812163 38 H 11.472839 9.833336 8.165059 7.347385 8.390806 39 H 13.634099 12.106133 10.237496 9.447051 10.378450 40 H 12.468891 11.504818 9.151863 8.429703 8.954592 41 H 10.031597 9.052948 6.724273 5.950674 6.516518 42 H 3.743191 3.334149 1.087995 2.176597 2.831179 43 H 4.104631 2.768885 1.092930 2.152747 3.496361 16 17 18 19 20 16 C 0.000000 17 C 1.387625 0.000000 18 C 2.433546 1.397706 0.000000 19 C 2.781916 2.382444 1.379424 0.000000 20 C 2.399083 2.735342 2.385260 1.366844 0.000000 21 C 3.548616 4.683805 4.985480 4.265285 2.995685 22 C 4.494200 5.664595 6.085049 5.477541 4.290444 23 C 6.438231 7.627545 8.225706 7.781526 6.662788 24 C 6.545474 7.628222 7.995065 7.385104 6.304503 25 C 7.849947 8.842977 9.088897 8.419663 7.416348 26 C 8.972061 10.000546 10.339822 9.739732 8.728913 27 C 10.197100 11.162416 11.410212 10.767242 9.812463 28 C 10.434996 11.299409 11.376220 10.641056 9.766472 29 C 9.494086 10.295083 10.257365 9.451699 8.617812 30 C 8.168746 9.027525 9.058590 8.270205 7.368008 31 C 11.794472 12.610688 12.625836 11.871958 11.049508 32 H 5.015812 5.263315 5.522356 5.419059 5.114829 33 H 4.315120 5.463077 6.371372 6.249214 5.255892 34 H 1.083455 2.129217 3.399102 3.863833 3.399712 35 H 3.400005 2.144701 1.089376 2.175051 3.388291 36 H 3.947444 4.863623 4.854314 3.899635 2.687713 37 H 7.294976 8.489246 9.166260 8.793334 7.690981 38 H 9.016879 10.113469 10.591168 10.078549 9.026029 39 H 11.078734 12.067823 12.376077 11.775420 10.810036 40 H 9.909671 10.613242 10.434871 9.566232 8.822329 41 H 7.502978 8.294215 8.211663 7.350231 6.485713 42 H 4.062439 5.021582 5.109818 4.182254 2.926739 43 H 4.460128 5.698394 6.168071 5.493029 4.181490 21 22 23 24 25 21 C 0.000000 22 C 1.384049 0.000000 23 C 3.798056 2.429456 0.000000 24 C 3.533203 2.226457 1.401135 0.000000 25 C 4.809946 3.607087 2.553373 1.471687 0.000000 26 C 6.029845 4.734287 3.021495 2.509334 1.401771 27 C 7.227400 5.991110 4.406483 3.778731 2.422400 28 C 7.420662 6.334918 5.219898 4.268026 2.796562 29 C 6.474009 5.549417 4.970881 3.758564 2.422668 30 C 5.107972 4.164744 3.794786 2.479463 1.402336 31 C 8.800320 7.748980 6.624667 5.698007 4.226564 32 H 6.612181 7.822705 9.868420 10.026683 11.370397 33 H 4.659936 5.286391 6.627933 7.229706 8.674686 34 H 3.876748 4.599206 6.247284 6.584572 7.953958 35 H 6.015880 7.072170 9.158877 8.894527 9.925261 36 H 1.085042 2.090109 4.464286 3.872879 4.928419 37 H 4.844359 3.492217 1.081491 2.236801 2.942425 38 H 6.214782 4.851178 2.716692 2.747934 2.167247 39 H 8.163511 6.880975 5.061178 4.655233 3.406113 40 H 6.953641 6.190207 5.916237 4.626638 3.406796 41 H 4.475365 3.773419 4.067887 2.668585 2.149013 42 H 2.700436 3.899404 6.110560 5.917967 7.111092 43 H 2.771055 3.490835 5.224064 5.394425 6.707710 26 27 28 29 30 26 C 0.000000 27 C 1.386035 0.000000 28 C 2.411211 1.401712 0.000000 29 C 2.791680 2.428892 1.402197 0.000000 30 C 2.417447 2.791108 2.410772 1.385363 0.000000 31 C 3.717766 2.451242 1.430003 2.453288 3.718383 32 H 12.508350 13.758184 13.977451 12.975031 11.646312 33 H 9.527421 10.878612 11.437283 10.744974 9.375947 34 H 8.961288 10.242071 10.620738 9.793173 8.447617 35 H 11.171769 12.195118 12.107091 10.971915 9.829118 36 H 6.257237 7.328075 7.315548 6.221073 4.922441 37 H 2.889525 4.223399 5.272108 5.308797 4.318533 38 H 1.084686 2.129673 3.386516 3.876240 3.408356 39 H 2.148121 1.084455 2.158262 3.410871 3.875549 40 H 3.876273 3.410808 2.158622 1.084606 2.148084 41 H 3.396355 3.875196 3.397210 2.146668 1.084153 42 H 8.315440 9.464814 9.574246 8.553661 7.267456 43 H 7.718045 8.967653 9.325594 8.514260 7.189536 31 32 33 34 35 31 C 0.000000 32 H 15.336961 0.000000 33 H 12.855778 4.164478 0.000000 34 H 12.007332 5.225034 3.854655 0.000000 35 H 13.312419 6.176589 7.358266 4.266659 0.000000 36 H 8.632398 6.801169 5.440469 4.512471 5.830858 37 H 6.604311 10.707691 7.238113 6.994960 10.083597 38 H 4.579016 12.509098 9.257163 8.876438 11.452485 39 H 2.672812 14.643387 11.596046 11.055546 13.162109 40 H 2.675669 13.316817 11.373842 10.309436 11.090698 41 H 4.597017 10.898273 8.947346 7.896046 8.969132 42 H 10.896845 4.585167 3.833820 4.529171 6.147908 43 H 10.699691 5.131884 2.765091 4.511866 7.251407 36 37 38 39 40 36 H 0.000000 37 H 5.542715 0.000000 38 H 6.614432 2.218322 0.000000 39 H 8.330012 4.666293 2.452140 0.000000 40 H 6.542923 6.333891 4.960796 4.305510 0.000000 41 H 4.111099 4.801415 4.302194 4.959648 2.479742 42 H 2.680094 7.085556 8.488759 10.398076 8.890188 43 H 3.317317 6.054682 7.680492 9.790007 9.045073 41 42 43 41 H 0.000000 42 H 6.527266 0.000000 43 H 6.676252 1.782348 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): 0.3150512 0.0583377 0.0552083 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 2801.3843619923 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-83015.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= 37192323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 437. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 1716 222. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 437. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2847 1376. Error on total polarization charges = 0.00821 SCF Done: E(RAPF) = -1753.54017657 A.U. after 1 cycles NFock= 1 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 0.000000449 0.000000021 0.000000080 2 9 -0.000001135 -0.000000460 0.000000523 3 9 -0.000000716 0.000000075 -0.000000209 4 8 -0.000000167 0.000000040 -0.000000073 5 1 -0.000000189 -0.000000112 0.000000126 6 7 -0.000000914 0.000000281 -0.000000617 7 7 -0.000000994 0.000000218 -0.000000586 8 7 -0.000000661 0.000000260 -0.000000507 9 7 0.000000366 0.000000003 0.000000050 10 7 0.000001683 -0.000000059 0.000000412 11 6 -0.000001131 0.000000210 -0.000000631 12 6 -0.000000611 0.000000246 -0.000000534 13 6 -0.000000442 0.000000221 -0.000000471 14 6 -0.000000323 0.000000090 -0.000000171 15 6 -0.000000625 -0.000000133 0.000000032 16 6 -0.000000708 -0.000000222 0.000000246 17 6 -0.000001034 -0.000000310 0.000000327 18 6 -0.000001206 -0.000000303 0.000000333 19 6 -0.000001131 -0.000000175 0.000000096 20 6 -0.000000865 -0.000000131 -0.000000044 21 6 -0.000000118 0.000000026 -0.000000098 22 6 0.000000199 0.000000019 0.000000038 23 6 0.000000769 0.000000007 0.000000123 24 6 0.000000677 -0.000000002 0.000000106 25 6 0.000000899 0.000000005 0.000000200 26 6 0.000001185 -0.000000014 0.000000219 27 6 0.000001382 -0.000000070 0.000000298 28 6 0.000001307 -0.000000045 0.000000322 29 6 0.000001041 -0.000000002 0.000000223 30 6 0.000000843 -0.000000041 0.000000180 31 6 0.000001501 -0.000000022 0.000000457 32 1 -0.000001382 0.000000239 -0.000000667 33 1 -0.000000395 0.000000232 -0.000000480 34 1 -0.000000622 -0.000000212 0.000000233 35 1 -0.000001393 -0.000000446 0.000000467 36 1 -0.000000229 0.000000044 -0.000000117 37 1 0.000001005 0.000000018 0.000000183 38 1 0.000001301 0.000000009 0.000000249 39 1 0.000001655 -0.000000020 0.000000363 40 1 0.000000908 -0.000000032 0.000000272 41 1 0.000000552 -0.000000028 0.000000167 42 1 -0.000000530 0.000000260 -0.000000546 43 1 -0.000000202 0.000000315 -0.000000573 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001683 RMS 0.000000582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000296 RMS 0.000000063 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 49 Trust test= 0.00D+00 RLast= 5.65D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 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 --- 0.00060 0.00350 0.00462 0.00582 0.00889 Eigenvalues --- 0.01187 0.01470 0.01529 0.01700 0.01786 Eigenvalues --- 0.01791 0.01817 0.01928 0.02020 0.02062 Eigenvalues --- 0.02064 0.02114 0.02127 0.02133 0.02159 Eigenvalues --- 0.02171 0.02174 0.02201 0.02208 0.02221 Eigenvalues --- 0.02298 0.02335 0.02450 0.02479 0.02493 Eigenvalues --- 0.02519 0.03804 0.04526 0.04904 0.05499 Eigenvalues --- 0.05771 0.06224 0.06525 0.07144 0.07353 Eigenvalues --- 0.07746 0.08344 0.09458 0.11695 0.12707 Eigenvalues --- 0.15084 0.15677 0.15857 0.15942 0.15960 Eigenvalues --- 0.15992 0.16003 0.16005 0.16020 0.16077 Eigenvalues --- 0.16177 0.16582 0.18771 0.20678 0.22036 Eigenvalues --- 0.22680 0.22964 0.23184 0.23363 0.23712 Eigenvalues --- 0.23911 0.24183 0.24301 0.24768 0.24966 Eigenvalues --- 0.25077 0.25133 0.25405 0.25809 0.25940 Eigenvalues --- 0.27349 0.28153 0.31601 0.33039 0.34300 Eigenvalues --- 0.34457 0.34627 0.34966 0.35206 0.35319 Eigenvalues --- 0.35352 0.35371 0.35445 0.35530 0.35703 Eigenvalues --- 0.35828 0.35908 0.36298 0.36921 0.39693 Eigenvalues --- 0.40326 0.40677 0.41253 0.41685 0.42368 Eigenvalues --- 0.43114 0.43893 0.44706 0.45497 0.45654 Eigenvalues --- 0.46280 0.46529 0.46728 0.47088 0.48542 Eigenvalues --- 0.49350 0.50246 0.51464 0.51889 0.52157 Eigenvalues --- 0.53392 0.54157 0.54483 0.55574 0.56811 Eigenvalues --- 0.59869 0.66054 1.26256 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-1.30038028D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.09839 0.90161 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000210 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35230 0.00000 0.00000 -0.00000 -0.00000 3.35230 R2 3.19339 -0.00000 0.00000 -0.00000 -0.00000 3.19339 R3 2.54304 0.00000 -0.00000 0.00000 0.00000 2.54304 R4 2.58660 0.00000 -0.00000 0.00000 0.00000 2.58660 R5 1.82708 0.00000 0.00000 -0.00000 -0.00000 1.82708 R6 2.66304 -0.00000 -0.00000 -0.00000 -0.00000 2.66304 R7 2.56909 -0.00000 -0.00000 -0.00000 -0.00000 2.56909 R8 2.49445 0.00000 0.00000 0.00000 0.00000 2.49445 R9 2.55544 -0.00000 0.00000 -0.00000 -0.00000 2.55544 R10 2.49580 -0.00000 -0.00000 0.00000 0.00000 2.49580 R11 2.54688 0.00000 0.00000 -0.00000 -0.00000 2.54688 R12 2.72366 -0.00000 -0.00000 0.00000 0.00000 2.72366 R13 2.53348 -0.00000 -0.00000 -0.00000 -0.00000 2.53348 R14 2.53435 -0.00000 0.00000 -0.00000 -0.00000 2.53435 R15 2.19709 -0.00000 -0.00000 0.00000 0.00000 2.19709 R16 2.04404 -0.00000 0.00000 -0.00000 -0.00000 2.04404 R17 2.04140 0.00000 0.00000 0.00000 0.00000 2.04140 R18 2.92738 0.00000 -0.00000 -0.00000 -0.00000 2.92738 R19 2.05601 0.00000 0.00000 -0.00000 -0.00000 2.05601 R20 2.06534 0.00000 0.00000 -0.00000 -0.00000 2.06534 R21 2.96235 -0.00000 0.00000 -0.00000 -0.00000 2.96235 R22 2.79145 -0.00000 -0.00000 -0.00000 -0.00000 2.79145 R23 2.64309 -0.00000 0.00000 -0.00000 -0.00000 2.64309 R24 2.63805 0.00000 0.00000 0.00000 0.00000 2.63805 R25 2.62223 0.00000 -0.00000 0.00000 0.00000 2.62223 R26 2.04743 0.00000 0.00000 -0.00000 -0.00000 2.04743 R27 2.64128 0.00000 -0.00000 0.00000 0.00000 2.64128 R28 2.60673 0.00000 -0.00000 0.00000 0.00000 2.60673 R29 2.05862 -0.00000 -0.00000 0.00000 0.00000 2.05862 R30 2.58296 0.00000 -0.00000 0.00000 0.00000 2.58296 R31 2.61547 0.00000 0.00000 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1.78511 0.00000 0.00000 -0.00000 0.00000 1.78511 A5 1.91530 -0.00000 -0.00000 -0.00000 -0.00000 1.91530 A6 2.11135 -0.00000 -0.00000 0.00000 0.00000 2.11135 A7 2.25599 0.00000 0.00000 -0.00000 -0.00000 2.25599 A8 1.95899 0.00000 0.00000 -0.00000 0.00000 1.95899 A9 2.01127 -0.00000 -0.00000 0.00000 0.00000 2.01127 A10 2.15100 0.00000 0.00000 -0.00000 0.00000 2.15100 A11 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A12 1.92579 -0.00000 -0.00000 0.00000 0.00000 1.92579 A13 2.21563 0.00000 0.00000 -0.00000 -0.00000 2.21563 A14 2.14177 0.00000 0.00000 -0.00000 0.00000 2.14177 A15 1.96121 -0.00000 -0.00000 -0.00000 -0.00000 1.96121 A16 1.87759 -0.00000 0.00000 -0.00000 -0.00000 1.87759 A17 1.90844 0.00000 -0.00000 -0.00000 -0.00000 1.90844 A18 1.92025 -0.00000 0.00000 0.00000 0.00000 1.92025 A19 1.88301 0.00000 -0.00000 0.00000 0.00000 1.88301 A20 1.91322 -0.00000 -0.00000 0.00000 0.00000 1.91322 A21 1.83668 0.00000 0.00000 0.00000 0.00000 1.83668 A22 1.95111 -0.00000 0.00000 0.00000 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0.00000 0.00000 0.07438 D59 3.14136 0.00000 0.00000 -0.00000 -0.00000 3.14136 D60 -0.05974 0.00000 -0.00000 0.00000 -0.00000 -0.05974 D61 0.06246 -0.00000 0.00000 -0.00000 -0.00000 0.06246 D62 -3.13865 -0.00000 -0.00000 -0.00000 -0.00000 -3.13865 D63 -3.11027 -0.00000 -0.00000 0.00000 0.00000 -3.11027 D64 0.09459 -0.00000 0.00000 -0.00000 0.00000 0.09459 D65 0.09164 0.00000 0.00000 -0.00000 0.00000 0.09164 D66 -2.98669 0.00000 0.00000 -0.00000 0.00000 -2.98669 D67 -0.04002 -0.00000 -0.00000 0.00000 -0.00000 -0.04002 D68 3.03529 -0.00000 -0.00000 0.00000 -0.00000 3.03529 D69 3.05567 0.00000 -0.00000 0.00000 0.00000 3.05567 D70 -0.04259 -0.00000 0.00000 -0.00000 -0.00000 -0.04259 D71 0.07943 -0.00000 0.00000 0.00000 0.00000 0.07943 D72 -3.11919 0.00000 0.00000 0.00000 0.00000 -3.11919 D73 -3.07156 -0.00000 0.00000 -0.00000 -0.00000 -3.07156 D74 0.01300 -0.00000 0.00000 0.00000 0.00000 0.01300 D75 0.00590 0.00000 -0.00000 -0.00000 -0.00000 0.00590 D76 3.13674 -0.00000 0.00000 -0.00000 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0.00000 -0.00463 D95 -0.00102 0.00000 0.00000 -0.00000 0.00000 -0.00102 D96 3.14135 0.00000 0.00000 -0.00000 -0.00000 3.14135 D97 3.13866 0.00000 0.00000 -0.00000 0.00000 3.13866 D98 -0.00215 0.00000 0.00000 -0.00000 -0.00000 -0.00215 D99 0.00130 0.00000 -0.00000 0.00000 -0.00000 0.00130 D100 -3.14099 0.00000 0.00000 -0.00000 -0.00000 -3.14099 D101 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D102 -0.00018 0.00000 0.00000 -0.00000 -0.00000 -0.00018 D103 0.00045 -0.00000 -0.00000 0.00000 -0.00000 0.00045 D104 3.14091 -0.00000 0.00000 -0.00000 -0.00000 3.14091 D105 -3.14043 -0.00000 -0.00000 0.00000 0.00000 -3.14043 D106 0.00003 0.00000 -0.00000 -0.00000 -0.00000 0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-3.411946D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188309 5.347829 7.722857 2 9 0 -0.344096 7.422907 1.453284 3 9 0 2.950013 10.166724 4.809991 4 8 0 2.719525 5.927454 5.037974 5 1 0 1.771464 5.742807 4.994543 6 7 0 5.179230 6.080576 1.628698 7 7 0 4.919258 8.144665 2.520671 8 7 0 4.750544 7.192482 3.465949 9 7 0 1.879735 7.719599 8.749509 10 7 0 -0.096608 9.160462 15.950379 11 6 0 5.173794 7.427115 1.441487 12 6 0 4.904919 5.972065 2.915321 13 6 0 4.413376 7.545206 4.822136 14 6 0 2.912829 7.320034 5.134174 15 6 0 2.012012 8.104089 4.118703 16 6 0 1.196085 7.402882 3.224928 17 6 0 0.435482 8.112363 2.306439 18 6 0 0.408441 9.509770 2.296064 19 6 0 1.248408 10.183506 3.158238 20 6 0 2.047290 9.496760 4.029117 21 6 0 2.560828 7.839703 6.471363 22 6 0 2.201596 7.117191 7.595872 23 6 0 1.753338 5.496161 9.349035 24 6 0 1.635891 6.839037 9.731222 25 6 0 1.266571 7.314691 11.074062 26 6 0 1.078591 6.427625 12.143050 27 6 0 0.727838 6.898030 13.398751 28 6 0 0.560138 8.274456 13.603996 29 6 0 0.748099 9.170787 12.542196 30 6 0 1.098259 8.689875 11.291059 31 6 0 0.198001 8.763484 14.898065 32 1 0 5.368844 7.893627 0.485289 33 1 0 4.809615 5.058637 3.484118 34 1 0 1.179776 6.320362 3.182978 35 1 0 -0.313668 10.013220 1.654320 36 1 0 2.573271 8.916984 6.600304 37 1 0 1.594800 4.613722 9.953841 38 1 0 1.209381 5.359457 12.007200 39 1 0 0.584669 6.206685 14.221908 40 1 0 0.618319 10.235442 12.703554 41 1 0 1.245120 9.375147 10.463882 42 1 0 4.669888 8.593165 4.962550 43 1 0 4.995829 6.929217 5.511919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072946 0.000000 3 F 5.682142 5.444922 0.000000 4 O 2.797633 4.946934 4.251649 0.000000 5 H 2.788093 4.454082 4.581930 0.966850 0.000000 6 N 6.827979 5.686806 5.637964 4.206751 4.801653 7 N 6.507159 5.418777 3.634232 4.011442 4.668787 8 N 5.299911 5.482634 3.727530 2.862970 3.648709 9 N 2.602791 7.633370 4.759593 4.206248 4.244903 10 N 9.351425 14.602949 11.593218 11.724485 11.627571 11 C 7.258937 5.517905 4.878266 4.605121 5.199707 12 C 5.557161 5.638675 5.000659 3.046899 3.767527 13 C 4.265392 5.830751 3.002322 2.352199 3.202821 14 C 3.334036 4.916004 2.865331 1.409220 1.951885 15 C 4.540702 3.622115 2.369006 2.466450 2.529943 16 C 5.043720 2.347612 3.636965 2.790142 2.493681 17 C 6.328715 1.345721 4.100126 4.177554 3.824336 18 C 7.066807 2.373096 3.634695 5.068744 4.830076 19 C 6.715872 3.614394 2.371503 4.879710 4.833778 20 C 5.556729 4.080994 1.368768 3.769568 3.885910 21 C 2.813262 5.813210 2.885594 2.395096 2.683480 22 C 1.773963 6.656230 4.197727 2.868200 2.973359 23 C 1.689869 8.393716 6.621867 4.439006 4.361510 24 C 2.561718 8.531443 6.084319 4.902227 4.863768 25 C 3.993585 9.755272 7.085665 6.361593 6.299706 26 C 4.683540 10.829854 8.441377 7.309237 7.214583 27 C 6.062332 12.004946 9.454587 8.649360 8.547188 28 C 6.767856 12.214031 9.307346 9.140465 9.055343 29 C 6.317851 11.278827 8.101068 8.409464 8.352568 30 C 5.008947 10.023344 6.900313 7.025706 6.984593 31 C 8.192169 13.522320 10.550445 10.565157 10.472823 32 H 8.305377 5.813457 5.451675 5.622426 6.156341 33 H 4.992173 6.022856 5.595411 2.745504 3.461190 34 H 4.751153 2.555315 4.536013 2.442583 1.991339 35 H 8.053130 2.598281 4.542404 6.110880 5.808726 36 H 3.761275 6.102058 2.215627 3.376323 3.646473 37 H 2.422489 9.160257 7.689709 5.211204 5.089271 38 H 4.394773 10.865370 8.828331 7.153549 7.045584 39 H 6.748849 12.859998 10.481457 9.432933 9.314931 40 H 7.152690 11.636373 8.231030 9.040738 8.996798 41 H 4.962067 9.355625 5.958166 6.595524 6.586699 42 H 4.930490 6.230930 2.336094 3.303880 4.065271 43 H 3.907839 6.725404 3.893523 2.531742 3.474447 6 7 8 9 10 6 N 0.000000 7 N 2.263551 0.000000 8 N 2.189885 1.352282 0.000000 9 N 8.017419 6.943905 6.036175 0.000000 10 N 15.570187 14.371772 13.536205 7.604903 0.000000 11 C 1.359502 1.320721 2.081500 8.021444 15.533499 12 C 1.320008 2.208199 1.347753 6.800247 14.321099 13 C 3.595791 2.431462 1.441298 4.676966 12.115561 14 C 4.354445 3.396495 2.485245 3.781214 11.376914 15 C 4.508437 3.317745 2.959168 4.648622 12.064442 16 C 4.490199 3.861119 3.568829 5.575722 12.911129 17 C 5.204867 4.489007 4.561842 6.614626 13.694478 18 C 5.913135 4.718201 5.058884 6.856848 13.668117 19 C 5.884291 4.247176 4.615828 6.142615 12.903277 20 C 5.219327 3.514509 3.596448 5.046631 12.117174 21 C 5.779442 4.611200 3.774422 2.380812 9.932680 22 C 6.748929 5.847997 4.853769 1.340659 8.902499 23 C 8.466515 7.978984 6.816997 2.306314 7.773491 24 C 8.875889 8.029771 7.005686 1.341122 6.860647 25 C 10.297905 9.337638 8.368775 2.437923 5.389211 26 C 11.291027 10.501864 9.453060 3.718488 4.831692 27 C 12.610205 11.724109 10.720514 4.859763 3.508435 28 C 13.021400 11.910452 11.023165 5.061150 2.592651 29 C 12.177387 10.903324 10.114916 4.215569 3.511317 30 C 10.808515 9.582119 8.764344 2.830480 4.833055 31 C 14.425211 13.261715 12.405119 6.459308 1.162649 32 H 2.151857 2.099506 3.123817 8.972263 16.451294 33 H 2.150246 3.234783 2.134740 6.587053 14.010841 34 H 4.297548 4.213130 3.686604 5.782220 13.141608 35 H 6.755611 5.623662 6.073286 7.772607 14.323115 36 H 6.289125 4.769019 4.187912 2.556131 9.726841 37 H 9.181928 8.875337 7.661688 3.343363 7.713118 38 H 11.135215 10.560057 9.426175 4.078259 5.630445 39 H 13.405776 12.627881 11.576570 5.823509 3.489492 40 H 12.677431 11.249913 10.567320 4.853361 3.494077 41 H 10.217235 8.837872 8.125459 2.466303 5.652254 42 H 4.205603 2.495218 2.051398 4.784259 11.990567 43 H 3.979099 3.229666 2.077370 4.562536 11.826784 11 12 13 14 15 11 C 0.000000 12 C 2.088457 0.000000 13 C 3.467127 2.520382 0.000000 14 C 4.331209 3.272423 1.549100 0.000000 15 C 4.197934 3.789797 2.563925 1.567608 0.000000 16 C 4.359292 3.987298 3.594758 2.568909 1.398665 17 C 4.865111 4.992742 4.740678 3.842020 2.402044 18 C 5.270326 5.754749 5.126407 4.372845 2.805244 19 C 5.094466 5.582590 4.443670 3.856694 2.414448 20 C 4.555687 4.672265 3.167934 2.590067 1.395995 21 C 5.683087 4.650619 2.497721 1.477170 2.430248 22 C 6.841526 5.525109 3.573343 2.570400 3.619477 23 C 8.829350 7.179945 5.636240 4.736664 5.850177 24 C 9.032293 7.608856 5.684384 4.795287 5.765604 25 C 10.395458 9.033563 7.003006 6.163802 7.039591 26 C 11.501875 9.999965 8.121919 7.299669 8.250573 27 C 12.768032 11.322885 9.357369 8.558943 9.445791 28 C 13.035737 11.765453 9.617708 8.842168 9.597277 29 C 12.076958 10.963014 8.699201 7.936632 8.584320 30 C 10.733994 9.593234 7.358481 6.563258 7.254018 31 C 14.409160 13.173201 10.989901 10.236571 10.950802 32 H 1.081662 3.132520 4.454498 5.288965 4.951193 33 H 3.148755 1.080261 2.851372 3.381480 4.183786 34 H 4.495540 3.750952 3.826650 2.794635 2.179423 35 H 6.070048 6.719725 6.202507 5.456457 3.889313 36 H 5.966224 5.261960 2.903385 2.194330 2.670983 37 H 9.653215 7.895742 6.547699 5.682474 6.812163 38 H 11.472841 9.833338 8.165062 7.347386 8.390804 39 H 13.634100 12.106135 10.237498 9.447051 10.378449 40 H 12.468890 11.504817 9.151862 8.429703 8.954592 41 H 10.031596 9.052947 6.724272 5.950674 6.516517 42 H 3.743191 3.334149 1.087995 2.176597 2.831179 43 H 4.104631 2.768885 1.092930 2.152747 3.496361 16 17 18 19 20 16 C 0.000000 17 C 1.387625 0.000000 18 C 2.433546 1.397706 0.000000 19 C 2.781916 2.382444 1.379424 0.000000 20 C 2.399083 2.735342 2.385260 1.366844 0.000000 21 C 3.548616 4.683804 4.985480 4.265285 2.995685 22 C 4.494199 5.664594 6.085048 5.477541 4.290443 23 C 6.438230 7.627543 8.225704 7.781525 6.662788 24 C 6.545473 7.628220 7.995063 7.385102 6.304502 25 C 7.849945 8.842974 9.088895 8.419661 7.416347 26 C 8.972058 10.000543 10.339819 9.739730 8.728911 27 C 10.197098 11.162413 11.410209 10.767240 9.812462 28 C 10.434994 11.299407 11.376218 10.641054 9.766471 29 C 9.494085 10.295082 10.257363 9.451697 8.617812 30 C 8.168745 9.027524 9.058588 8.270203 7.368008 31 C 11.794470 12.610685 12.625833 11.871956 11.049506 32 H 5.015812 5.263316 5.522356 5.419058 5.114829 33 H 4.315121 5.463077 6.371372 6.249214 5.255892 34 H 1.083455 2.129217 3.399102 3.863833 3.399712 35 H 3.400005 2.144701 1.089376 2.175051 3.388291 36 H 3.947444 4.863623 4.854314 3.899635 2.687713 37 H 7.294974 8.489244 9.166258 8.793333 7.690980 38 H 9.016876 10.113465 10.591164 10.078547 9.026028 39 H 11.078731 12.067819 12.376073 11.775417 10.810035 40 H 9.909670 10.613241 10.434870 9.566231 8.822328 41 H 7.502978 8.294215 8.211663 7.350230 6.485713 42 H 4.062439 5.021582 5.109818 4.182254 2.926739 43 H 4.460128 5.698395 6.168071 5.493029 4.181490 21 22 23 24 25 21 C 0.000000 22 C 1.384049 0.000000 23 C 3.798056 2.429456 0.000000 24 C 3.533203 2.226457 1.401135 0.000000 25 C 4.809946 3.607087 2.553373 1.471687 0.000000 26 C 6.029845 4.734287 3.021495 2.509334 1.401771 27 C 7.227400 5.991110 4.406483 3.778731 2.422400 28 C 7.420662 6.334918 5.219898 4.268026 2.796562 29 C 6.474009 5.549416 4.970881 3.758564 2.422668 30 C 5.107972 4.164744 3.794786 2.479463 1.402336 31 C 8.800320 7.748980 6.624667 5.698007 4.226564 32 H 6.612181 7.822705 9.868420 10.026683 11.370397 33 H 4.659936 5.286392 6.627934 7.229707 8.674687 34 H 3.876748 4.599205 6.247283 6.584570 7.953957 35 H 6.015879 7.072169 9.158874 8.894525 9.925258 36 H 1.085042 2.090109 4.464286 3.872879 4.928419 37 H 4.844359 3.492217 1.081491 2.236801 2.942425 38 H 6.214783 4.851178 2.716692 2.747934 2.167247 39 H 8.163511 6.880975 5.061178 4.655233 3.406113 40 H 6.953641 6.190207 5.916237 4.626638 3.406796 41 H 4.475364 3.773419 4.067887 2.668585 2.149013 42 H 2.700436 3.899404 6.110560 5.917967 7.111093 43 H 2.771056 3.490836 5.224065 5.394427 6.707712 26 27 28 29 30 26 C 0.000000 27 C 1.386035 0.000000 28 C 2.411211 1.401712 0.000000 29 C 2.791680 2.428892 1.402197 0.000000 30 C 2.417447 2.791108 2.410772 1.385363 0.000000 31 C 3.717766 2.451242 1.430003 2.453288 3.718383 32 H 12.508351 13.758185 13.977451 12.975031 11.646312 33 H 9.527423 10.878613 11.437284 10.744974 9.375947 34 H 8.961285 10.242069 10.620736 9.793172 8.447616 35 H 11.171765 12.195114 12.107088 10.971913 9.829116 36 H 6.257237 7.328075 7.315548 6.221073 4.922441 37 H 2.889525 4.223399 5.272108 5.308797 4.318533 38 H 1.084686 2.129673 3.386516 3.876240 3.408356 39 H 2.148121 1.084455 2.158262 3.410871 3.875549 40 H 3.876273 3.410808 2.158622 1.084606 2.148084 41 H 3.396355 3.875196 3.397210 2.146668 1.084153 42 H 8.315442 9.464815 9.574247 8.553661 7.267456 43 H 7.718048 8.967655 9.325595 8.514261 7.189536 31 32 33 34 35 31 C 0.000000 32 H 15.336961 0.000000 33 H 12.855779 4.164478 0.000000 34 H 12.007330 5.225034 3.854655 0.000000 35 H 13.312415 6.176589 7.358267 4.266659 0.000000 36 H 8.632398 6.801169 5.440469 4.512471 5.830858 37 H 6.604311 10.707692 7.238115 6.994959 10.083594 38 H 4.579016 12.509100 9.257165 8.876435 11.452480 39 H 2.672812 14.643388 11.596048 11.055544 13.162104 40 H 2.675669 13.316816 11.373842 10.309435 11.090697 41 H 4.597017 10.898271 8.947346 7.896046 8.969132 42 H 10.896845 4.585167 3.833820 4.529171 6.147908 43 H 10.699693 5.131884 2.765091 4.511866 7.251407 36 37 38 39 40 36 H 0.000000 37 H 5.542715 0.000000 38 H 6.614433 2.218322 0.000000 39 H 8.330013 4.666293 2.452140 0.000000 40 H 6.542922 6.333891 4.960796 4.305510 0.000000 41 H 4.111099 4.801415 4.302194 4.959648 2.479742 42 H 2.680093 7.085557 8.488761 10.398078 8.890188 43 H 3.317317 6.054684 7.680496 9.790010 9.045073 41 42 43 41 H 0.000000 42 H 6.527265 0.000000 43 H 6.676251 1.782348 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): 0.3150512 0.0583377 0.0552083 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 2801.3844014492 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-83015.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= 37192323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 35. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2851 1379. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 253. Iteration 1 A^-1*A deviation from orthogonality is 3.20D-15 for 1716 222. Error on total polarization charges = 0.00821 SCF Done: E(RAPF) = -1753.54017657 A.U. after 1 cycles NFock= 1 Conv=0.87D-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 0.000000433 0.000000052 0.000000089 2 9 -0.000001111 -0.000000460 0.000000497 3 9 -0.000000780 0.000000049 -0.000000215 4 8 -0.000000219 0.000000004 -0.000000077 5 1 -0.000000134 -0.000000084 0.000000126 6 7 -0.000000898 0.000000215 -0.000000563 7 7 -0.000000969 0.000000240 -0.000000595 8 7 -0.000000682 0.000000216 -0.000000543 9 7 0.000000360 -0.000000059 0.000000016 10 7 0.000001707 -0.000000061 0.000000451 11 6 -0.000001095 0.000000266 -0.000000615 12 6 -0.000000659 0.000000236 -0.000000527 13 6 -0.000000423 0.000000239 -0.000000448 14 6 -0.000000375 0.000000046 -0.000000053 15 6 -0.000000625 -0.000000129 0.000000046 16 6 -0.000000750 -0.000000192 0.000000196 17 6 -0.000001038 -0.000000387 0.000000358 18 6 -0.000001270 -0.000000501 0.000000213 19 6 -0.000001069 0.000000172 0.000000157 20 6 -0.000000754 -0.000000225 0.000000051 21 6 -0.000000157 0.000000019 -0.000000030 22 6 0.000000217 0.000000071 -0.000000045 23 6 0.000000793 0.000000008 0.000000090 24 6 0.000000694 0.000000049 0.000000109 25 6 0.000000902 -0.000000024 0.000000187 26 6 0.000001277 -0.000000010 0.000000298 27 6 0.000001484 0.000000079 0.000000343 28 6 0.000001297 -0.000000011 0.000000358 29 6 0.000000910 -0.000000102 0.000000321 30 6 0.000000704 0.000000007 0.000000208 31 6 0.000001544 -0.000000099 0.000000226 32 1 -0.000001365 0.000000241 -0.000000683 33 1 -0.000000404 0.000000256 -0.000000497 34 1 -0.000000618 -0.000000213 0.000000235 35 1 -0.000001404 -0.000000405 0.000000430 36 1 -0.000000231 0.000000000 -0.000000129 37 1 0.000001011 0.000000017 0.000000188 38 1 0.000001366 0.000000013 0.000000254 39 1 0.000001729 -0.000000012 0.000000346 40 1 0.000000859 -0.000000074 0.000000234 41 1 0.000000491 -0.000000034 0.000000137 42 1 -0.000000528 0.000000256 -0.000000554 43 1 -0.000000219 0.000000329 -0.000000588 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001729 RMS 0.000000586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000282 RMS 0.000000069 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 50 DE= -3.18D-12 DEPred=-3.41D-12 R= 9.33D-01 Trust test= 9.33D-01 RLast= 5.44D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 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 --- 0.00066 0.00298 0.00459 0.00525 0.00871 Eigenvalues --- 0.01199 0.01499 0.01532 0.01707 0.01786 Eigenvalues --- 0.01812 0.01879 0.01966 0.02027 0.02062 Eigenvalues --- 0.02064 0.02123 0.02127 0.02132 0.02169 Eigenvalues --- 0.02172 0.02186 0.02200 0.02206 0.02279 Eigenvalues --- 0.02318 0.02375 0.02440 0.02479 0.02509 Eigenvalues --- 0.02519 0.03826 0.04446 0.04876 0.05500 Eigenvalues --- 0.05768 0.06254 0.06518 0.07251 0.07368 Eigenvalues --- 0.07737 0.08348 0.09398 0.12310 0.12824 Eigenvalues --- 0.15085 0.15699 0.15837 0.15941 0.15959 Eigenvalues --- 0.15993 0.16002 0.16006 0.16017 0.16068 Eigenvalues --- 0.16227 0.16702 0.18876 0.20778 0.22038 Eigenvalues --- 0.22696 0.22969 0.23226 0.23278 0.23697 Eigenvalues --- 0.23894 0.24175 0.24221 0.24725 0.24969 Eigenvalues --- 0.25076 0.25107 0.25396 0.25823 0.25962 Eigenvalues --- 0.27252 0.28163 0.31571 0.32983 0.34301 Eigenvalues --- 0.34432 0.34652 0.34966 0.35205 0.35319 Eigenvalues --- 0.35357 0.35381 0.35444 0.35530 0.35682 Eigenvalues --- 0.35817 0.35905 0.36259 0.36876 0.39671 Eigenvalues --- 0.40098 0.41027 0.41335 0.41830 0.42374 Eigenvalues --- 0.43177 0.43728 0.44615 0.45473 0.45564 Eigenvalues --- 0.46342 0.46547 0.46714 0.47148 0.48364 Eigenvalues --- 0.49406 0.50288 0.51558 0.51906 0.52178 Eigenvalues --- 0.53427 0.54190 0.54561 0.55627 0.56823 Eigenvalues --- 0.59839 0.66021 1.26275 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-1.32112684D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53338 0.46662 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000924 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35230 -0.00000 0.00000 -0.00000 -0.00000 3.35230 R2 3.19339 -0.00000 0.00000 -0.00000 -0.00000 3.19339 R3 2.54304 0.00000 -0.00000 0.00000 0.00000 2.54305 R4 2.58660 -0.00000 -0.00000 0.00000 0.00000 2.58660 R5 1.82708 -0.00000 0.00000 0.00000 0.00000 1.82708 R6 2.66304 0.00000 0.00000 0.00000 0.00000 2.66304 R7 2.56909 0.00000 0.00000 -0.00000 -0.00000 2.56909 R8 2.49445 -0.00000 -0.00000 0.00000 0.00000 2.49445 R9 2.55544 0.00000 0.00000 -0.00000 -0.00000 2.55544 R10 2.49580 0.00000 -0.00000 0.00000 0.00000 2.49580 R11 2.54688 -0.00000 0.00000 0.00000 0.00000 2.54688 R12 2.72366 0.00000 -0.00000 0.00000 -0.00000 2.72366 R13 2.53348 -0.00000 0.00000 0.00000 0.00000 2.53348 R14 2.53435 -0.00000 0.00000 -0.00000 -0.00000 2.53435 R15 2.19709 0.00000 -0.00000 -0.00000 -0.00000 2.19709 R16 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 R17 2.04140 -0.00000 -0.00000 -0.00000 -0.00000 2.04140 R18 2.92738 -0.00000 0.00000 0.00000 0.00000 2.92738 R19 2.05601 -0.00000 0.00000 0.00000 0.00000 2.05601 R20 2.06534 -0.00000 0.00000 -0.00000 -0.00000 2.06534 R21 2.96235 0.00000 0.00000 -0.00000 -0.00000 2.96235 R22 2.79145 -0.00000 0.00000 0.00000 0.00000 2.79145 R23 2.64309 0.00000 0.00000 -0.00000 -0.00000 2.64309 R24 2.63805 0.00000 -0.00000 -0.00000 -0.00000 2.63805 R25 2.62223 0.00000 -0.00000 0.00000 0.00000 2.62223 R26 2.04743 -0.00000 0.00000 -0.00000 -0.00000 2.04743 R27 2.64128 0.00000 -0.00000 -0.00000 -0.00000 2.64128 R28 2.60673 0.00000 -0.00000 0.00000 0.00000 2.60673 R29 2.05862 0.00000 -0.00000 0.00000 0.00000 2.05862 R30 2.58296 0.00000 -0.00000 0.00000 0.00000 2.58296 R31 2.61547 -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 0.000040 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-7.213561D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188304 5.347830 7.722856 2 9 0 -0.344084 7.422907 1.453265 3 9 0 2.950002 10.166727 4.809992 4 8 0 2.719515 5.927456 5.037973 5 1 0 1.771455 5.742809 4.994541 6 7 0 5.179235 6.080574 1.628708 7 7 0 4.919262 8.144664 2.520677 8 7 0 4.750541 7.192482 3.465956 9 7 0 1.879726 7.719599 8.749508 10 7 0 -0.096592 9.160459 15.950387 11 6 0 5.173802 7.427113 1.441495 12 6 0 4.904917 5.972065 2.915330 13 6 0 4.413367 7.545208 4.822140 14 6 0 2.912819 7.320036 5.134174 15 6 0 2.012008 8.104091 4.118698 16 6 0 1.196086 7.402882 3.224918 17 6 0 0.435489 8.112364 2.306425 18 6 0 0.408447 9.509770 2.296048 19 6 0 1.248408 10.183507 3.158228 20 6 0 2.047285 9.496762 4.029112 21 6 0 2.560815 7.839705 6.471361 22 6 0 2.201586 7.117193 7.595871 23 6 0 1.753338 5.496161 9.349035 24 6 0 1.635888 6.839038 9.731223 25 6 0 1.266571 7.314691 11.074064 26 6 0 1.078596 6.427624 12.143053 27 6 0 0.727848 6.898029 13.398755 28 6 0 0.560146 8.274454 13.604000 29 6 0 0.748101 9.170785 12.542200 30 6 0 1.098257 8.689874 11.291062 31 6 0 0.198013 8.763481 14.898071 32 1 0 5.368858 7.893623 0.485298 33 1 0 4.809609 5.058637 3.484126 34 1 0 1.179778 6.320362 3.182968 35 1 0 -0.313658 10.013220 1.654299 36 1 0 2.573255 8.916986 6.600302 37 1 0 1.594803 4.613722 9.953842 38 1 0 1.209388 5.359456 12.007201 39 1 0 0.584682 6.206683 14.221912 40 1 0 0.618320 10.235440 12.703559 41 1 0 1.245114 9.375146 10.463884 42 1 0 4.669879 8.593167 4.962554 43 1 0 4.995819 6.929220 5.511927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072957 0.000000 3 F 5.682141 5.444922 0.000000 4 O 2.797633 4.946934 4.251649 0.000000 5 H 2.788096 4.454085 4.581930 0.966850 0.000000 6 N 6.827974 5.686800 5.637969 4.206751 4.801654 7 N 6.507156 5.418774 3.634238 4.011443 4.668790 8 N 5.299906 5.482630 3.727534 2.862970 3.648710 9 N 2.602791 7.633383 4.759592 4.206248 4.244904 10 N 9.351424 14.602975 11.593218 11.724484 11.627575 11 C 7.258933 5.517901 4.878272 4.605122 5.199710 12 C 5.557154 5.638669 5.000663 3.046898 3.767527 13 C 4.265387 5.830748 3.002323 2.352199 3.202822 14 C 3.334036 4.916004 2.865331 1.409220 1.951885 15 C 4.540706 3.622115 2.369006 2.466450 2.529944 16 C 5.043727 2.347612 3.636965 2.790142 2.493684 17 C 6.328724 1.345722 4.100126 4.177554 3.824339 18 C 7.066815 2.373096 3.634695 5.068744 4.830077 19 C 6.715877 3.614394 2.371503 4.879710 4.833780 20 C 5.556732 4.080994 1.368768 3.769568 3.885910 21 C 2.813262 5.813214 2.885592 2.395096 2.683479 22 C 1.773963 6.656239 4.197726 2.868199 2.973359 23 C 1.689869 8.393731 6.621865 4.439006 4.361512 24 C 2.561718 8.531458 6.084318 4.902226 4.863769 25 C 3.993585 9.755290 7.085664 6.361592 6.299708 26 C 4.683539 10.829874 8.441376 7.309236 7.214586 27 C 6.062332 12.004969 9.454586 8.649360 8.547190 28 C 6.767856 12.214055 9.307346 9.140464 9.055346 29 C 6.317851 11.278849 8.101068 8.409463 8.352570 30 C 5.008947 10.023363 6.900313 7.025706 6.984595 31 C 8.192169 13.522345 10.550444 10.565157 10.472826 32 H 8.305374 5.813453 5.451682 5.622427 6.156345 33 H 4.992164 6.022850 5.595412 2.745501 3.461188 34 H 4.751161 2.555315 4.536013 2.442583 1.991342 35 H 8.053140 2.598281 4.542404 6.110880 5.808728 36 H 3.761275 6.102060 2.215626 3.376323 3.646472 37 H 2.422489 9.160274 7.689708 5.211203 5.089274 38 H 4.394772 10.865389 8.828330 7.153548 7.045586 39 H 6.748848 12.860022 10.481456 9.432932 9.314934 40 H 7.152690 11.636395 8.231030 9.040739 8.996800 41 H 4.962068 9.355642 5.958165 6.595524 6.586701 42 H 4.930486 6.230927 2.336095 3.303880 4.065271 43 H 3.907831 6.725402 3.893523 2.531743 3.474447 6 7 8 9 10 6 N 0.000000 7 N 2.263551 0.000000 8 N 2.189885 1.352282 0.000000 9 N 8.017416 6.943904 6.036172 0.000000 10 N 15.570180 14.371768 13.536198 7.604903 0.000000 11 C 1.359502 1.320721 2.081500 8.021443 15.533495 12 C 1.320008 2.208199 1.347753 6.800243 14.321091 13 C 3.595791 2.431462 1.441298 4.676962 12.115553 14 C 4.354446 3.396496 2.485246 3.781214 11.376914 15 C 4.508436 3.317747 2.959167 4.648627 12.064450 16 C 4.490196 3.861118 3.568826 5.575730 12.911144 17 C 5.204863 4.489005 4.561839 6.614636 13.694499 18 C 5.913133 4.718201 5.058882 6.856859 13.668140 19 C 5.884291 4.247177 4.615827 6.142623 12.903293 20 C 5.219328 3.514512 3.596449 5.046635 12.117182 21 C 5.779442 4.611201 3.774422 2.380811 9.932680 22 C 6.748927 5.847996 4.853766 1.340659 8.902499 23 C 8.466509 7.978980 6.816991 2.306314 7.773490 24 C 8.875884 8.029768 7.005681 1.341122 6.860647 25 C 10.297899 9.337635 8.368769 2.437922 5.389211 26 C 11.291020 10.501859 9.453053 3.718488 4.831692 27 C 12.610198 11.724104 10.720507 4.859763 3.508435 28 C 13.021394 11.910448 11.023158 5.061150 2.592651 29 C 12.177383 10.903321 10.114911 4.215569 3.511317 30 C 10.808511 9.582117 8.764340 2.830480 4.833055 31 C 14.425205 13.261711 12.405112 6.459308 1.162649 32 H 2.151857 2.099506 3.123817 8.972263 16.451291 33 H 2.150246 3.234783 2.134740 6.587047 14.010831 34 H 4.297543 4.213127 3.686601 5.782228 13.141622 35 H 6.755607 5.623661 6.073284 7.772620 14.323143 36 H 6.289127 4.769022 4.187913 2.556131 9.726841 37 H 9.181920 8.875332 7.661681 3.343363 7.713117 38 H 11.135207 10.560051 9.426168 4.078258 5.630445 39 H 13.405768 12.627876 11.576562 5.823509 3.489492 40 H 12.677428 11.249912 10.567316 4.853361 3.494077 41 H 10.217233 8.837872 8.125457 2.466303 5.652254 42 H 4.205603 2.495217 2.051398 4.784255 11.990560 43 H 3.979099 3.229665 2.077370 4.562529 11.826771 11 12 13 14 15 11 C 0.000000 12 C 2.088457 0.000000 13 C 3.467127 2.520382 0.000000 14 C 4.331211 3.272423 1.549101 0.000000 15 C 4.197935 3.789796 2.563925 1.567608 0.000000 16 C 4.359290 3.987294 3.594757 2.568909 1.398665 17 C 4.865109 4.992738 4.740676 3.842020 2.402044 18 C 5.270325 5.754746 5.126405 4.372844 2.805244 19 C 5.094467 5.582589 4.443669 3.856694 2.414448 20 C 4.555690 4.672265 3.167934 2.590067 1.395995 21 C 5.683088 4.650618 2.497721 1.477170 2.430249 22 C 6.841525 5.525105 3.573340 2.570399 3.619481 23 C 8.829346 7.179938 5.636234 4.736663 5.850182 24 C 9.032289 7.608850 5.684379 4.795286 5.765610 25 C 10.395454 9.033557 7.003000 6.163802 7.039598 26 C 11.501870 9.999957 8.121912 7.299668 8.250579 27 C 12.768026 11.322876 9.357361 8.558942 9.445798 28 C 13.035733 11.765445 9.617701 8.842168 9.597285 29 C 12.076956 10.963009 8.699195 7.936632 8.584327 30 C 10.733992 9.593229 7.358475 6.563258 7.254025 31 C 14.409156 13.173194 10.989894 10.236571 10.950810 32 H 1.081662 3.132520 4.454498 5.288967 4.951195 33 H 3.148755 1.080261 2.851372 3.381478 4.183783 34 H 4.495537 3.750946 3.826647 2.794634 2.179422 35 H 6.070045 6.719721 6.202505 5.456457 3.889313 36 H 5.966226 5.261961 2.903386 2.194331 2.670984 37 H 9.653209 7.895733 6.547692 5.682473 6.812168 38 H 11.472835 9.833329 8.165053 7.347385 8.390810 39 H 13.634094 12.106125 10.237489 9.447050 10.378456 40 H 12.468889 11.504813 9.151857 8.429703 8.954599 41 H 10.031596 9.052944 6.724268 5.950675 6.516524 42 H 3.743191 3.334149 1.087995 2.176597 2.831178 43 H 4.104630 2.768886 1.092930 2.152748 3.496360 16 17 18 19 20 16 C 0.000000 17 C 1.387625 0.000000 18 C 2.433546 1.397706 0.000000 19 C 2.781916 2.382445 1.379424 0.000000 20 C 2.399083 2.735342 2.385260 1.366844 0.000000 21 C 3.548618 4.683808 4.985483 4.265287 2.995686 22 C 4.494205 5.664602 6.085055 5.477546 4.290447 23 C 6.438240 7.627556 8.225717 7.781534 6.662792 24 C 6.545483 7.628233 7.995076 7.385112 6.304507 25 C 7.849957 8.842990 9.088911 8.419673 7.416353 26 C 8.972071 10.000559 10.339836 9.739742 8.728918 27 C 10.197111 11.162431 11.410228 10.767253 9.812469 28 C 10.435008 11.299426 11.376238 10.641069 9.766478 29 C 9.494099 10.295100 10.257383 9.451711 8.617819 30 C 8.168757 9.027540 9.058606 8.270216 7.368015 31 C 11.794484 12.610706 12.625854 11.871971 11.049514 32 H 5.015812 5.263314 5.522356 5.419061 5.114833 33 H 4.315116 5.463072 6.371369 6.249212 5.255892 34 H 1.083455 2.129217 3.399102 3.863833 3.399712 35 H 3.400005 2.144701 1.089376 2.175052 3.388291 36 H 3.947445 4.863625 4.854316 3.899637 2.687714 37 H 7.294985 8.489258 9.166271 8.793342 7.690985 38 H 9.016888 10.113481 10.591181 10.078558 9.026034 39 H 11.078744 12.067838 12.376093 11.775431 10.810042 40 H 9.909683 10.613260 10.434889 9.566245 8.822336 41 H 7.502989 8.294230 8.211679 7.350242 6.485720 42 H 4.062437 5.021579 5.109816 4.182253 2.926739 43 H 4.460127 5.698393 6.168070 5.493029 4.181490 21 22 23 24 25 21 C 0.000000 22 C 1.384049 0.000000 23 C 3.798055 2.429456 0.000000 24 C 3.533203 2.226457 1.401135 0.000000 25 C 4.809946 3.607087 2.553373 1.471687 0.000000 26 C 6.029845 4.734287 3.021495 2.509334 1.401771 27 C 7.227400 5.991110 4.406483 3.778731 2.422400 28 C 7.420662 6.334918 5.219898 4.268026 2.796562 29 C 6.474009 5.549417 4.970881 3.758564 2.422668 30 C 5.107972 4.164744 3.794786 2.479463 1.402336 31 C 8.800320 7.748980 6.624667 5.698007 4.226563 32 H 6.612183 7.822704 9.868417 10.026681 11.370395 33 H 4.659934 5.286387 6.627924 7.229699 8.674679 34 H 3.876750 4.599211 6.247293 6.584580 7.953968 35 H 6.015883 7.072178 9.158890 8.894541 9.925278 36 H 1.085042 2.090109 4.464286 3.872879 4.928419 37 H 4.844359 3.492216 1.081491 2.236801 2.942425 38 H 6.214782 4.851178 2.716692 2.747934 2.167247 39 H 8.163510 6.880975 5.061178 4.655233 3.406113 40 H 6.953641 6.190208 5.916237 4.626638 3.406796 41 H 4.475365 3.773419 4.067887 2.668585 2.149013 42 H 2.700436 3.899401 6.110554 5.917962 7.111087 43 H 2.771054 3.490830 5.224054 5.394416 6.707700 26 27 28 29 30 26 C 0.000000 27 C 1.386035 0.000000 28 C 2.411211 1.401711 0.000000 29 C 2.791680 2.428892 1.402197 0.000000 30 C 2.417447 2.791108 2.410772 1.385363 0.000000 31 C 3.717766 2.451242 1.430002 2.453287 3.718383 32 H 12.508347 13.758181 13.977449 12.975030 11.646311 33 H 9.527413 10.878603 11.437275 10.744967 9.375940 34 H 8.961298 10.242082 10.620749 9.793185 8.447628 35 H 11.171787 12.195138 12.107113 10.971937 9.829137 36 H 6.257237 7.328075 7.315548 6.221073 4.922441 37 H 2.889525 4.223398 5.272108 5.308797 4.318533 38 H 1.084686 2.129673 3.386516 3.876240 3.408356 39 H 2.148121 1.084455 2.158262 3.410871 3.875549 40 H 3.876273 3.410808 2.158622 1.084606 2.148083 41 H 3.396355 3.875196 3.397210 2.146668 1.084153 42 H 8.315434 9.464808 9.574240 8.553655 7.267451 43 H 7.718035 8.967642 9.325583 8.514250 7.189526 31 32 33 34 35 31 C 0.000000 32 H 15.336958 0.000000 33 H 12.855770 4.164478 0.000000 34 H 12.007344 5.225032 3.854649 0.000000 35 H 13.312443 6.176587 7.358262 4.266659 0.000000 36 H 8.632398 6.801172 5.440468 4.512472 5.830861 37 H 6.604311 10.707687 7.238104 6.994970 10.083611 38 H 4.579016 12.509095 9.257154 8.876447 11.452501 39 H 2.672812 14.643383 11.596036 11.055557 13.162129 40 H 2.675669 13.316817 11.373835 10.309448 11.090721 41 H 4.597017 10.898273 8.947340 7.896056 8.969152 42 H 10.896838 4.585167 3.833820 4.529169 6.147905 43 H 10.699680 5.131884 2.765092 4.511864 7.251406 36 37 38 39 40 36 H 0.000000 37 H 5.542714 0.000000 38 H 6.614432 2.218321 0.000000 39 H 8.330012 4.666293 2.452140 0.000000 40 H 6.542922 6.333891 4.960796 4.305510 0.000000 41 H 4.111099 4.801415 4.302194 4.959648 2.479742 42 H 2.680095 7.085550 8.488754 10.398069 8.890182 43 H 3.317317 6.054671 7.680482 9.789996 9.045062 41 42 43 41 H 0.000000 42 H 6.527261 0.000000 43 H 6.676243 1.782348 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): 0.3150515 0.0583376 0.0552082 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 2801.3842164559 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-83015.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= 37192323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 35. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 1716 222. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 35. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2491 1740. Error on total polarization charges = 0.00821 SCF Done: E(RAPF) = -1753.54017657 A.U. after 5 cycles NFock= 5 Conv=0.85D-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 0.000000447 -0.000000013 0.000000027 2 9 -0.000001102 -0.000000428 0.000000548 3 9 -0.000000751 0.000000044 -0.000000234 4 8 -0.000000180 0.000000010 -0.000000077 5 1 -0.000000185 -0.000000105 0.000000125 6 7 -0.000000922 0.000000255 -0.000000598 7 7 -0.000000983 0.000000221 -0.000000584 8 7 -0.000000693 0.000000252 -0.000000518 9 7 0.000000373 0.000000044 0.000000026 10 7 0.000001677 -0.000000056 0.000000431 11 6 -0.000001121 0.000000237 -0.000000623 12 6 -0.000000602 0.000000247 -0.000000542 13 6 -0.000000449 0.000000206 -0.000000486 14 6 -0.000000262 0.000000112 -0.000000204 15 6 -0.000000656 -0.000000087 0.000000022 16 6 -0.000000739 -0.000000200 0.000000213 17 6 -0.000001030 -0.000000340 0.000000323 18 6 -0.000001148 -0.000000235 0.000000383 19 6 -0.000001117 -0.000000368 0.000000112 20 6 -0.000000887 -0.000000029 -0.000000076 21 6 -0.000000114 0.000000050 -0.000000154 22 6 0.000000190 0.000000019 0.000000087 23 6 0.000000769 0.000000018 0.000000153 24 6 0.000000684 -0.000000047 0.000000166 25 6 0.000000899 0.000000008 0.000000194 26 6 0.000001237 -0.000000015 0.000000249 27 6 0.000001439 -0.000000053 0.000000316 28 6 0.000001307 -0.000000035 0.000000322 29 6 0.000000986 -0.000000015 0.000000223 30 6 0.000000784 -0.000000029 0.000000184 31 6 0.000001510 -0.000000034 0.000000420 32 1 -0.000001381 0.000000238 -0.000000669 33 1 -0.000000403 0.000000236 -0.000000480 34 1 -0.000000622 -0.000000217 0.000000240 35 1 -0.000001390 -0.000000455 0.000000474 36 1 -0.000000234 0.000000068 -0.000000116 37 1 0.000000986 -0.000000002 0.000000193 38 1 0.000001333 0.000000004 0.000000254 39 1 0.000001688 -0.000000019 0.000000368 40 1 0.000000872 -0.000000039 0.000000260 41 1 0.000000515 -0.000000025 0.000000148 42 1 -0.000000524 0.000000263 -0.000000541 43 1 -0.000000204 0.000000313 -0.000000560 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001688 RMS 0.000000583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000124 RMS 0.000000021 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 51 DE= -3.18D-11 DEPred=-7.21D-12 R= 4.41D+00 Trust test= 4.41D+00 RLast= 1.71D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 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 --- 0.00064 0.00319 0.00459 0.00574 0.00894 Eigenvalues --- 0.01194 0.01496 0.01528 0.01710 0.01786 Eigenvalues --- 0.01815 0.01829 0.01943 0.02020 0.02064 Eigenvalues --- 0.02064 0.02092 0.02127 0.02132 0.02158 Eigenvalues --- 0.02171 0.02174 0.02201 0.02208 0.02224 Eigenvalues --- 0.02295 0.02333 0.02446 0.02480 0.02497 Eigenvalues --- 0.02517 0.03810 0.04463 0.04877 0.05497 Eigenvalues --- 0.05761 0.06184 0.06531 0.07190 0.07336 Eigenvalues --- 0.07738 0.08346 0.09450 0.11994 0.12743 Eigenvalues --- 0.15149 0.15669 0.15855 0.15948 0.15956 Eigenvalues --- 0.15993 0.16003 0.16005 0.16021 0.16075 Eigenvalues --- 0.16147 0.16506 0.18717 0.20663 0.22036 Eigenvalues --- 0.22664 0.22966 0.23186 0.23337 0.23712 Eigenvalues --- 0.23914 0.24196 0.24318 0.24772 0.24950 Eigenvalues --- 0.25029 0.25128 0.25388 0.25818 0.25965 Eigenvalues --- 0.27279 0.28150 0.31489 0.33005 0.34294 Eigenvalues --- 0.34425 0.34623 0.34966 0.35206 0.35318 Eigenvalues --- 0.35354 0.35372 0.35443 0.35530 0.35696 Eigenvalues --- 0.35822 0.35902 0.36262 0.36932 0.39671 Eigenvalues --- 0.39994 0.40668 0.41236 0.41649 0.42364 Eigenvalues --- 0.43112 0.43951 0.44723 0.45501 0.45634 Eigenvalues --- 0.46167 0.46537 0.46723 0.47107 0.48387 Eigenvalues --- 0.49311 0.50186 0.51471 0.51867 0.52160 Eigenvalues --- 0.53380 0.54143 0.54448 0.55592 0.56811 Eigenvalues --- 0.59851 0.66018 1.26266 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-6.79770547D-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: 0.96369 0.03631 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001154 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35230 0.00000 0.00000 0.00000 0.00000 3.35230 R2 3.19339 0.00000 0.00000 0.00000 0.00000 3.19339 R3 2.54305 -0.00000 -0.00000 -0.00000 -0.00000 2.54304 R4 2.58660 -0.00000 -0.00000 -0.00000 -0.00000 2.58660 R5 1.82708 0.00000 -0.00000 -0.00000 -0.00000 1.82708 R6 2.66304 0.00000 -0.00000 -0.00000 -0.00000 2.66304 R7 2.56909 -0.00000 0.00000 -0.00000 -0.00000 2.56909 R8 2.49445 0.00000 -0.00000 0.00000 0.00000 2.49445 R9 2.55544 -0.00000 0.00000 -0.00000 -0.00000 2.55544 R10 2.49580 -0.00000 -0.00000 -0.00000 -0.00000 2.49580 R11 2.54688 0.00000 -0.00000 -0.00000 -0.00000 2.54688 R12 2.72366 -0.00000 0.00000 -0.00000 -0.00000 2.72366 R13 2.53348 0.00000 -0.00000 -0.00000 -0.00000 2.53348 R14 2.53435 0.00000 0.00000 0.00000 0.00000 2.53435 R15 2.19709 0.00000 0.00000 0.00000 0.00000 2.19709 R16 2.04404 -0.00000 -0.00000 -0.00000 -0.00000 2.04404 R17 2.04140 0.00000 0.00000 0.00000 0.00000 2.04140 R18 2.92738 -0.00000 -0.00000 -0.00000 -0.00000 2.92738 R19 2.05601 0.00000 -0.00000 -0.00000 -0.00000 2.05601 R20 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R21 2.96235 -0.00000 0.00000 0.00000 0.00000 2.96235 R22 2.79145 0.00000 -0.00000 -0.00000 -0.00000 2.79145 R23 2.64309 -0.00000 0.00000 0.00000 0.00000 2.64309 R24 2.63805 -0.00000 0.00000 0.00000 0.00000 2.63805 R25 2.62223 -0.00000 -0.00000 -0.00000 -0.00000 2.62223 R26 2.04743 0.00000 0.00000 0.00000 0.00000 2.04743 R27 2.64128 -0.00000 0.00000 0.00000 0.00000 2.64128 R28 2.60673 -0.00000 -0.00000 -0.00000 -0.00000 2.60673 R29 2.05862 -0.00000 -0.00000 -0.00000 -0.00000 2.05862 R30 2.58296 -0.00000 -0.00000 -0.00000 -0.00000 2.58296 R31 2.61547 0.00000 0.00000 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0.00000 1.78511 A5 1.91530 -0.00000 0.00000 -0.00000 -0.00000 1.91530 A6 2.11135 -0.00000 0.00000 0.00000 0.00000 2.11135 A7 2.25599 0.00000 -0.00000 -0.00000 -0.00000 2.25599 A8 1.95899 0.00000 0.00000 -0.00000 -0.00000 1.95899 A9 2.01127 0.00000 0.00000 -0.00000 -0.00000 2.01127 A10 2.15100 0.00000 -0.00000 0.00000 0.00000 2.15100 A11 2.12089 -0.00000 0.00000 0.00000 0.00000 2.12089 A12 1.92579 -0.00000 0.00000 -0.00000 -0.00000 1.92579 A13 2.21563 0.00000 0.00000 0.00000 0.00000 2.21563 A14 2.14177 -0.00000 -0.00000 -0.00000 -0.00000 2.14177 A15 1.96121 -0.00000 -0.00000 -0.00000 -0.00000 1.96121 A16 1.87759 0.00000 0.00000 0.00000 0.00000 1.87759 A17 1.90844 0.00000 0.00000 -0.00000 -0.00000 1.90844 A18 1.92025 0.00000 0.00000 0.00000 0.00000 1.92025 A19 1.88301 0.00000 -0.00000 -0.00000 -0.00000 1.88301 A20 1.91322 -0.00000 -0.00000 -0.00000 -0.00000 1.91322 A21 1.83668 -0.00000 0.00000 0.00000 0.00000 1.83668 A22 1.95111 -0.00000 -0.00000 -0.00000 -0.00000 1.95111 A23 1.95709 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3.14136 0.00000 0.00000 -0.00000 -0.00000 3.14136 D60 -0.05974 0.00000 -0.00000 -0.00000 -0.00000 -0.05975 D61 0.06246 -0.00000 0.00000 0.00000 0.00000 0.06246 D62 -3.13864 -0.00000 -0.00000 -0.00000 -0.00000 -3.13865 D63 -3.11027 -0.00000 0.00000 0.00000 0.00000 -3.11027 D64 0.09458 -0.00000 0.00000 0.00000 0.00000 0.09459 D65 0.09164 0.00000 0.00000 0.00000 0.00000 0.09164 D66 -2.98669 0.00000 0.00000 0.00000 0.00000 -2.98669 D67 -0.04002 -0.00000 -0.00000 -0.00000 -0.00000 -0.04002 D68 3.03529 -0.00000 -0.00000 -0.00000 -0.00000 3.03529 D69 3.05567 0.00000 -0.00000 -0.00000 -0.00000 3.05567 D70 -0.04259 0.00000 -0.00000 -0.00000 -0.00000 -0.04259 D71 0.07943 0.00000 0.00000 0.00000 0.00000 0.07943 D72 -3.11919 0.00000 0.00000 0.00000 0.00001 -3.11919 D73 -3.07156 -0.00000 -0.00000 0.00000 0.00000 -3.07156 D74 0.01300 0.00000 0.00000 0.00000 0.00000 0.01300 D75 0.00590 -0.00000 -0.00000 -0.00000 -0.00000 0.00590 D76 3.13674 -0.00000 -0.00000 -0.00000 -0.00000 3.13674 D77 -3.12697 0.00000 0.00000 0.00000 0.00000 -3.12697 D78 0.00386 -0.00000 -0.00000 -0.00000 -0.00000 0.00386 D79 -3.07754 -0.00000 -0.00000 0.00000 0.00000 -3.07754 D80 0.06395 -0.00000 0.00000 0.00000 0.00000 0.06396 D81 0.07537 0.00000 0.00000 0.00000 0.00000 0.07537 D82 -3.06632 0.00000 0.00000 0.00000 0.00000 -3.06632 D83 -3.13895 0.00000 0.00000 0.00000 0.00000 -3.13895 D84 0.00829 0.00000 0.00000 0.00000 0.00000 0.00829 D85 0.00274 0.00000 0.00000 0.00000 0.00000 0.00274 D86 -3.13320 -0.00000 0.00000 -0.00000 -0.00000 -3.13320 D87 3.13923 -0.00000 -0.00000 -0.00000 -0.00000 3.13923 D88 -0.00124 -0.00000 -0.00000 -0.00000 -0.00000 -0.00124 D89 -0.00245 -0.00000 -0.00000 -0.00000 -0.00000 -0.00245 D90 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 D91 -0.00102 -0.00000 -0.00000 0.00000 0.00000 -0.00102 D92 -3.14069 -0.00000 -0.00000 -0.00000 -0.00000 -3.14069 D93 3.13505 0.00000 0.00000 0.00000 0.00000 3.13505 D94 -0.00463 0.00000 -0.00000 -0.00000 -0.00000 -0.00463 D95 -0.00102 -0.00000 -0.00000 -0.00000 -0.00000 -0.00102 D96 3.14135 -0.00000 -0.00000 -0.00000 -0.00000 3.14135 D97 3.13866 0.00000 -0.00000 0.00000 0.00000 3.13866 D98 -0.00215 -0.00000 -0.00000 -0.00000 -0.00000 -0.00215 D99 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 D100 -3.14099 -0.00000 -0.00000 -0.00000 -0.00000 -3.14099 D101 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D102 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D103 0.00045 -0.00000 0.00000 0.00000 0.00000 0.00045 D104 3.14092 -0.00000 -0.00000 -0.00000 -0.00000 3.14091 D105 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14043 D106 0.00003 -0.00000 -0.00000 -0.00000 -0.00000 0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000051 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.612096D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188310 5.347829 7.722857 2 9 0 -0.344100 7.422908 1.453289 3 9 0 2.950017 10.166724 4.809991 4 8 0 2.719527 5.927453 5.037974 5 1 0 1.771466 5.742806 4.994543 6 7 0 5.179229 6.080576 1.628696 7 7 0 4.919257 8.144665 2.520669 8 7 0 4.750544 7.192481 3.465947 9 7 0 1.879737 7.719598 8.749509 10 7 0 -0.096613 9.160463 15.950377 11 6 0 5.173792 7.427115 1.441485 12 6 0 4.904919 5.972065 2.915319 13 6 0 4.413378 7.545205 4.822134 14 6 0 2.912831 7.320033 5.134175 15 6 0 2.012013 8.104089 4.118705 16 6 0 1.196084 7.402882 3.224931 17 6 0 0.435481 8.112364 2.306443 18 6 0 0.408440 9.509770 2.296068 19 6 0 1.248409 10.183506 3.158241 20 6 0 2.047292 9.496760 4.029118 21 6 0 2.560831 7.839702 6.471363 22 6 0 2.201598 7.117191 7.595873 23 6 0 1.753339 5.496160 9.349035 24 6 0 1.635892 6.839037 9.731222 25 6 0 1.266571 7.314692 11.074061 26 6 0 1.078591 6.427625 12.143050 27 6 0 0.727837 6.898031 13.398751 28 6 0 0.560136 8.274456 13.603994 29 6 0 0.748097 9.170787 12.542195 30 6 0 1.098258 8.689875 11.291058 31 6 0 0.197997 8.763485 14.898063 32 1 0 5.368841 7.893627 0.485287 33 1 0 4.809616 5.058636 3.484116 34 1 0 1.179775 6.320362 3.182981 35 1 0 -0.313671 10.013221 1.654326 36 1 0 2.573275 8.916984 6.600304 37 1 0 1.594799 4.613722 9.953841 38 1 0 1.209382 5.359457 12.007200 39 1 0 0.584668 6.206685 14.221907 40 1 0 0.618316 10.235442 12.703552 41 1 0 1.245118 9.375147 10.463881 42 1 0 4.669891 8.593164 4.962549 43 1 0 4.995832 6.929216 5.511917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072944 0.000000 3 F 5.682142 5.444922 0.000000 4 O 2.797633 4.946934 4.251649 0.000000 5 H 2.788093 4.454081 4.581930 0.966850 0.000000 6 N 6.827980 5.686807 5.637963 4.206752 4.801652 7 N 6.507160 5.418778 3.634230 4.011442 4.668786 8 N 5.299912 5.482635 3.727529 2.862970 3.648708 9 N 2.602791 7.633367 4.759593 4.206248 4.244903 10 N 9.351425 14.602942 11.593219 11.724485 11.627571 11 C 7.258938 5.517906 4.878265 4.605121 5.199706 12 C 5.557162 5.638677 5.000659 3.046899 3.767527 13 C 4.265394 5.830751 3.002321 2.352199 3.202821 14 C 3.334037 4.916004 2.865331 1.409220 1.951885 15 C 4.540701 3.622115 2.369006 2.466450 2.529943 16 C 5.043718 2.347612 3.636965 2.790142 2.493680 17 C 6.328713 1.345721 4.100126 4.177555 3.824335 18 C 7.066805 2.373096 3.634695 5.068744 4.830075 19 C 6.715870 3.614394 2.371503 4.879710 4.833778 20 C 5.556728 4.080994 1.368768 3.769568 3.885910 21 C 2.813262 5.813209 2.885594 2.395096 2.683480 22 C 1.773963 6.656228 4.197728 2.868200 2.973359 23 C 1.689869 8.393712 6.621867 4.439006 4.361509 24 C 2.561718 8.531439 6.084319 4.902227 4.863767 25 C 3.993585 9.755267 7.085666 6.361593 6.299705 26 C 4.683540 10.829849 8.441377 7.309237 7.214583 27 C 6.062332 12.004940 9.454588 8.649360 8.547187 28 C 6.767856 12.214025 9.307347 9.140465 9.055342 29 C 6.317851 11.278821 8.101069 8.409463 8.352567 30 C 5.008947 10.023338 6.900314 7.025706 6.984592 31 C 8.192169 13.522313 10.550445 10.565157 10.472823 32 H 8.305377 5.813458 5.451674 5.622425 6.156340 33 H 4.992175 6.022858 5.595410 2.745504 3.461190 34 H 4.751152 2.555315 4.536014 2.442583 1.991338 35 H 8.053128 2.598281 4.542404 6.110880 5.808725 36 H 3.761275 6.102057 2.215628 3.376323 3.646474 37 H 2.422490 9.160252 7.689710 5.211204 5.089271 38 H 4.394773 10.865365 8.828332 7.153549 7.045584 39 H 6.748849 12.859993 10.481458 9.432933 9.314930 40 H 7.152690 11.636366 8.231031 9.040738 8.996797 41 H 4.962067 9.355619 5.958166 6.595524 6.586698 42 H 4.930491 6.230931 2.336093 3.303880 4.065271 43 H 3.907841 6.725404 3.893522 2.531742 3.474447 6 7 8 9 10 6 N 0.000000 7 N 2.263551 0.000000 8 N 2.189885 1.352282 0.000000 9 N 8.017420 6.943905 6.036175 0.000000 10 N 15.570188 14.371773 13.536206 7.604903 0.000000 11 C 1.359502 1.320721 2.081500 8.021444 15.533500 12 C 1.320008 2.208199 1.347753 6.800248 14.321101 13 C 3.595791 2.431462 1.441298 4.676967 12.115563 14 C 4.354445 3.396494 2.485245 3.781214 11.376914 15 C 4.508437 3.317745 2.959168 4.648621 12.064440 16 C 4.490201 3.861120 3.568830 5.575720 12.911125 17 C 5.204868 4.489008 4.561843 6.614623 13.694472 18 C 5.913136 4.718202 5.058885 6.856845 13.668111 19 C 5.884292 4.247176 4.615828 6.142613 12.903273 20 C 5.219326 3.514508 3.596448 5.046629 12.117172 21 C 5.779443 4.611199 3.774422 2.380812 9.932680 22 C 6.748930 5.847997 4.853770 1.340659 8.902499 23 C 8.466516 7.978985 6.816998 2.306314 7.773491 24 C 8.875890 8.029771 7.005687 1.341122 6.860647 25 C 10.297906 9.337639 8.368776 2.437923 5.389211 26 C 11.291028 10.501865 9.453061 3.718488 4.831692 27 C 12.610207 11.724110 10.720516 4.859763 3.508435 28 C 13.021402 11.910453 11.023166 5.061150 2.592651 29 C 12.177388 10.903324 10.114917 4.215569 3.511317 30 C 10.808516 9.582120 8.764345 2.830480 4.833055 31 C 14.425213 13.261716 12.405120 6.459308 1.162649 32 H 2.151857 2.099506 3.123817 8.972263 16.451294 33 H 2.150246 3.234783 2.134740 6.587054 14.010844 34 H 4.297550 4.213130 3.686605 5.782218 13.141604 35 H 6.755612 5.623663 6.073287 7.772603 14.323107 36 H 6.289125 4.769018 4.187912 2.556131 9.726841 37 H 9.181930 8.875338 7.661690 3.343363 7.713118 38 H 11.135216 10.560058 9.426177 4.078259 5.630445 39 H 13.405778 12.627882 11.576571 5.823509 3.489492 40 H 12.677432 11.249914 10.567321 4.853361 3.494077 41 H 10.217236 8.837873 8.125461 2.466303 5.652254 42 H 4.205603 2.495218 2.051398 4.784260 11.990570 43 H 3.979099 3.229666 2.077370 4.562538 11.826788 11 12 13 14 15 11 C 0.000000 12 C 2.088457 0.000000 13 C 3.467127 2.520382 0.000000 14 C 4.331209 3.272423 1.549100 0.000000 15 C 4.197934 3.789798 2.563926 1.567608 0.000000 16 C 4.359292 3.987299 3.594759 2.568909 1.398665 17 C 4.865112 4.992744 4.740679 3.842020 2.402044 18 C 5.270327 5.754750 5.126407 4.372845 2.805244 19 C 5.094466 5.582590 4.443670 3.856694 2.414448 20 C 4.555687 4.672265 3.167934 2.590067 1.395995 21 C 5.683086 4.650620 2.497721 1.477170 2.430247 22 C 6.841526 5.525110 3.573344 2.570400 3.619476 23 C 8.829351 7.179947 5.636242 4.736664 5.850176 24 C 9.032293 7.608857 5.684386 4.795287 5.765603 25 C 10.395458 9.033565 7.003008 6.163802 7.039589 26 C 11.501877 9.999967 8.121921 7.299669 8.250571 27 C 12.768033 11.322886 9.357371 8.558943 9.445789 28 C 13.035738 11.765455 9.617710 8.842169 9.597275 29 C 12.076959 10.963016 8.699203 7.936632 8.584318 30 C 10.733995 9.593235 7.358483 6.563258 7.254016 31 C 14.409161 13.173203 10.989903 10.236571 10.950800 32 H 1.081662 3.132520 4.454498 5.288965 4.951193 33 H 3.148755 1.080261 2.851372 3.381480 4.183786 34 H 4.495541 3.750954 3.826650 2.794635 2.179423 35 H 6.070049 6.719727 6.202507 5.456457 3.889313 36 H 5.966224 5.261960 2.903385 2.194330 2.670983 37 H 9.653216 7.895744 6.547701 5.682474 6.812161 38 H 11.472842 9.833340 8.165063 7.347386 8.390803 39 H 13.634102 12.106137 10.237499 9.447051 10.378447 40 H 12.468891 11.504819 9.151864 8.429703 8.954589 41 H 10.031597 9.052949 6.724274 5.950674 6.516515 42 H 3.743191 3.334149 1.087995 2.176597 2.831180 43 H 4.104631 2.768885 1.092930 2.152747 3.496361 16 17 18 19 20 16 C 0.000000 17 C 1.387625 0.000000 18 C 2.433546 1.397706 0.000000 19 C 2.781916 2.382445 1.379424 0.000000 20 C 2.399083 2.735342 2.385260 1.366844 0.000000 21 C 3.548615 4.683803 4.985479 4.265284 2.995684 22 C 4.494197 5.664592 6.085046 5.477539 4.290443 23 C 6.438227 7.627540 8.225701 7.781523 6.662786 24 C 6.545470 7.628217 7.995059 7.385100 6.304501 25 C 7.849942 8.842970 9.088890 8.419658 7.416345 26 C 8.972055 10.000539 10.339815 9.739727 8.728910 27 C 10.197094 11.162408 11.410204 10.767237 9.812460 28 C 10.434990 11.299401 11.376212 10.641051 9.766469 29 C 9.494081 10.295076 10.257358 9.451693 8.617809 30 C 8.168741 9.027519 9.058583 8.270200 7.368006 31 C 11.794466 12.610680 12.625827 11.871952 11.049504 32 H 5.015813 5.263316 5.522357 5.419058 5.114828 33 H 4.315122 5.463078 6.371374 6.249215 5.255893 34 H 1.083455 2.129217 3.399102 3.863833 3.399712 35 H 3.400005 2.144701 1.089376 2.175051 3.388290 36 H 3.947443 4.863622 4.854313 3.899635 2.687712 37 H 7.294972 8.489240 9.166254 8.793330 7.690978 38 H 9.016874 10.113461 10.591161 10.078544 9.026027 39 H 11.078728 12.067815 12.376068 11.775414 10.810033 40 H 9.909666 10.613236 10.434864 9.566226 8.822326 41 H 7.502974 8.294210 8.211657 7.350226 6.485711 42 H 4.062440 5.021583 5.109819 4.182255 2.926739 43 H 4.460129 5.698395 6.168072 5.493030 4.181491 21 22 23 24 25 21 C 0.000000 22 C 1.384049 0.000000 23 C 3.798056 2.429456 0.000000 24 C 3.533203 2.226457 1.401135 0.000000 25 C 4.809946 3.607087 2.553373 1.471687 0.000000 26 C 6.029845 4.734287 3.021495 2.509334 1.401771 27 C 7.227400 5.991110 4.406483 3.778731 2.422400 28 C 7.420662 6.334918 5.219898 4.268026 2.796562 29 C 6.474009 5.549416 4.970881 3.758564 2.422668 30 C 5.107972 4.164744 3.794786 2.479463 1.402336 31 C 8.800320 7.748980 6.624667 5.698007 4.226564 32 H 6.612181 7.822705 9.868421 10.026684 11.370397 33 H 4.659937 5.286393 6.627936 7.229709 8.674689 34 H 3.876747 4.599204 6.247280 6.584568 7.953954 35 H 6.015878 7.072167 9.158871 8.894520 9.925253 36 H 1.085042 2.090109 4.464286 3.872879 4.928419 37 H 4.844359 3.492217 1.081491 2.236801 2.942425 38 H 6.214783 4.851178 2.716693 2.747934 2.167247 39 H 8.163511 6.880975 5.061178 4.655233 3.406113 40 H 6.953641 6.190207 5.916237 4.626638 3.406796 41 H 4.475364 3.773419 4.067887 2.668585 2.149013 42 H 2.700436 3.899405 6.110562 5.917969 7.111094 43 H 2.771056 3.490838 5.224068 5.394429 6.707714 26 27 28 29 30 26 C 0.000000 27 C 1.386035 0.000000 28 C 2.411211 1.401712 0.000000 29 C 2.791680 2.428892 1.402197 0.000000 30 C 2.417447 2.791108 2.410772 1.385363 0.000000 31 C 3.717766 2.451242 1.430003 2.453288 3.718383 32 H 12.508352 13.758186 13.977452 12.975032 11.646312 33 H 9.527425 10.878616 11.437287 10.744976 9.375950 34 H 8.961283 10.242065 10.620733 9.793169 8.447613 35 H 11.171760 12.195108 12.107081 10.971906 9.829110 36 H 6.257237 7.328075 7.315548 6.221073 4.922441 37 H 2.889525 4.223399 5.272108 5.308797 4.318533 38 H 1.084686 2.129673 3.386516 3.876240 3.408356 39 H 2.148121 1.084455 2.158262 3.410871 3.875549 40 H 3.876273 3.410808 2.158622 1.084606 2.148084 41 H 3.396355 3.875196 3.397210 2.146668 1.084153 42 H 8.315443 9.464817 9.574249 8.553663 7.267458 43 H 7.718050 8.967659 9.325599 8.514264 7.189540 31 32 33 34 35 31 C 0.000000 32 H 15.336962 0.000000 33 H 12.855782 4.164478 0.000000 34 H 12.007326 5.225035 3.854657 0.000000 35 H 13.312408 6.176590 7.358268 4.266658 0.000000 36 H 8.632398 6.801168 5.440469 4.512471 5.830857 37 H 6.604311 10.707693 7.238117 6.994956 10.083590 38 H 4.579016 12.509101 9.257167 8.876433 11.452476 39 H 2.672812 14.643389 11.596050 11.055541 13.162098 40 H 2.675669 13.316817 11.373844 10.309431 11.090689 41 H 4.597017 10.898272 8.947348 7.896042 8.969125 42 H 10.896847 4.585167 3.833820 4.529172 6.147909 43 H 10.699696 5.131884 2.765090 4.511867 7.251408 36 37 38 39 40 36 H 0.000000 37 H 5.542715 0.000000 38 H 6.614433 2.218322 0.000000 39 H 8.330013 4.666293 2.452140 0.000000 40 H 6.542922 6.333891 4.960796 4.305510 0.000000 41 H 4.111099 4.801415 4.302194 4.959648 2.479742 42 H 2.680093 7.085559 8.488763 10.398079 8.890190 43 H 3.317317 6.054686 7.680498 9.790013 9.045076 41 42 43 41 H 0.000000 42 H 6.527267 0.000000 43 H 6.676255 1.782348 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): 0.3150511 0.0583377 0.0552083 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 2801.3844462697 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-83015.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= 37192323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 35. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1737 546. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 35. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 1737 546. Error on total polarization charges = 0.00821 SCF Done: E(RAPF) = -1753.54017657 A.U. after 4 cycles NFock= 4 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 0.000000454 0.000000040 0.000000019 2 9 -0.000001119 -0.000000452 0.000000519 3 9 -0.000000750 0.000000054 -0.000000204 4 8 -0.000000204 -0.000000002 -0.000000084 5 1 -0.000000130 -0.000000079 0.000000136 6 7 -0.000000908 0.000000238 -0.000000571 7 7 -0.000000981 0.000000271 -0.000000623 8 7 -0.000000645 0.000000227 -0.000000532 9 7 0.000000388 0.000000004 0.000000042 10 7 0.000001691 -0.000000059 0.000000433 11 6 -0.000001117 0.000000240 -0.000000598 12 6 -0.000000643 0.000000198 -0.000000561 13 6 -0.000000427 0.000000235 -0.000000435 14 6 -0.000000405 0.000000045 -0.000000122 15 6 -0.000000641 -0.000000086 0.000000009 16 6 -0.000000746 -0.000000208 0.000000196 17 6 -0.000001006 -0.000000275 0.000000360 18 6 -0.000001208 -0.000000358 0.000000313 19 6 -0.000001099 -0.000000240 0.000000136 20 6 -0.000000853 -0.000000086 -0.000000047 21 6 -0.000000125 0.000000026 -0.000000045 22 6 0.000000207 0.000000053 -0.000000066 23 6 0.000000763 -0.000000014 0.000000148 24 6 0.000000648 0.000000048 0.000000151 25 6 0.000000896 -0.000000016 0.000000207 26 6 0.000001235 -0.000000003 0.000000241 27 6 0.000001431 -0.000000029 0.000000316 28 6 0.000001315 -0.000000037 0.000000297 29 6 0.000000976 -0.000000025 0.000000251 30 6 0.000000774 -0.000000033 0.000000192 31 6 0.000001509 -0.000000037 0.000000407 32 1 -0.000001370 0.000000240 -0.000000671 33 1 -0.000000397 0.000000259 -0.000000492 34 1 -0.000000614 -0.000000208 0.000000241 35 1 -0.000001387 -0.000000440 0.000000448 36 1 -0.000000228 0.000000027 -0.000000116 37 1 0.000001015 -0.000000019 0.000000213 38 1 0.000001344 0.000000004 0.000000254 39 1 0.000001697 -0.000000016 0.000000369 40 1 0.000000880 -0.000000052 0.000000260 41 1 0.000000522 -0.000000024 0.000000145 42 1 -0.000000529 0.000000268 -0.000000552 43 1 -0.000000211 0.000000322 -0.000000581 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001697 RMS 0.000000583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000063 RMS 0.000000016 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 52 DE= 7.82D-11 DEPred=-1.61D-12 R=-4.85D+01 Trust test=-4.85D+01 RLast= 2.18D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 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 --- 0.00063 0.00319 0.00461 0.00552 0.00883 Eigenvalues --- 0.01188 0.01496 0.01527 0.01711 0.01786 Eigenvalues --- 0.01814 0.01866 0.01932 0.02022 0.02063 Eigenvalues --- 0.02064 0.02115 0.02127 0.02132 0.02169 Eigenvalues --- 0.02171 0.02178 0.02201 0.02207 0.02242 Eigenvalues --- 0.02292 0.02335 0.02445 0.02478 0.02495 Eigenvalues --- 0.02519 0.03823 0.04478 0.04885 0.05499 Eigenvalues --- 0.05768 0.06278 0.06523 0.07153 0.07339 Eigenvalues --- 0.07717 0.08343 0.09439 0.11810 0.12743 Eigenvalues --- 0.15131 0.15670 0.15851 0.15941 0.15957 Eigenvalues --- 0.15993 0.16002 0.16005 0.16020 0.16068 Eigenvalues --- 0.16181 0.16619 0.18732 0.20783 0.22036 Eigenvalues --- 0.22678 0.22966 0.23174 0.23349 0.23712 Eigenvalues --- 0.23906 0.24199 0.24314 0.24747 0.24964 Eigenvalues --- 0.25067 0.25117 0.25390 0.25816 0.25958 Eigenvalues --- 0.27336 0.28177 0.31574 0.33050 0.34293 Eigenvalues --- 0.34450 0.34636 0.34968 0.35204 0.35320 Eigenvalues --- 0.35355 0.35375 0.35444 0.35530 0.35701 Eigenvalues --- 0.35823 0.35909 0.36287 0.36924 0.39702 Eigenvalues --- 0.40284 0.40871 0.41339 0.41703 0.42371 Eigenvalues --- 0.43107 0.43889 0.44676 0.45497 0.45651 Eigenvalues --- 0.46260 0.46537 0.46724 0.47101 0.48477 Eigenvalues --- 0.49312 0.50186 0.51522 0.51981 0.52198 Eigenvalues --- 0.53379 0.54168 0.54505 0.55606 0.56822 Eigenvalues --- 0.59850 0.66103 1.26270 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-4.76481990D-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= 6.29953368D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001342 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35230 -0.00000 0.00000 0.00000 0.00000 3.35230 R2 3.19339 0.00000 0.00000 0.00000 0.00000 3.19339 R3 2.54304 0.00000 0.00000 0.00000 0.00000 2.54305 R4 2.58660 0.00000 0.00000 0.00000 0.00000 2.58660 R5 1.82708 -0.00000 0.00000 -0.00000 -0.00000 1.82708 R6 2.66304 0.00000 0.00000 0.00000 0.00000 2.66304 R7 2.56909 0.00000 0.00000 -0.00000 -0.00000 2.56909 R8 2.49445 -0.00000 0.00000 -0.00000 -0.00000 2.49445 R9 2.55544 0.00000 0.00000 0.00000 0.00000 2.55544 R10 2.49580 -0.00000 0.00000 -0.00000 -0.00000 2.49580 R11 2.54688 0.00000 0.00000 0.00000 0.00000 2.54688 R12 2.72366 0.00000 0.00000 0.00000 0.00000 2.72366 R13 2.53348 0.00000 0.00000 0.00000 0.00000 2.53348 R14 2.53435 0.00000 0.00000 -0.00000 -0.00000 2.53435 R15 2.19709 -0.00000 0.00000 -0.00000 -0.00000 2.19709 R16 2.04404 -0.00000 0.00000 -0.00000 -0.00000 2.04404 R17 2.04140 -0.00000 0.00000 -0.00000 -0.00000 2.04140 R18 2.92738 0.00000 0.00000 0.00000 0.00000 2.92738 R19 2.05601 0.00000 0.00000 0.00000 0.00000 2.05601 R20 2.06534 -0.00000 0.00000 -0.00000 -0.00000 2.06534 R21 2.96235 0.00000 0.00000 -0.00000 -0.00000 2.96235 R22 2.79145 -0.00000 0.00000 0.00000 0.00000 2.79145 R23 2.64309 -0.00000 0.00000 -0.00000 -0.00000 2.64309 R24 2.63805 -0.00000 0.00000 -0.00000 -0.00000 2.63805 R25 2.62223 -0.00000 0.00000 0.00000 0.00000 2.62223 R26 2.04743 -0.00000 0.00000 -0.00000 -0.00000 2.04743 R27 2.64128 -0.00000 0.00000 -0.00000 -0.00000 2.64128 R28 2.60673 -0.00000 0.00000 0.00000 0.00000 2.60673 R29 2.05862 -0.00000 0.00000 -0.00000 -0.00000 2.05862 R30 2.58296 -0.00000 0.00000 -0.00000 -0.00000 2.58296 R31 2.61547 -0.00000 0.00000 -0.00000 -0.00000 2.61547 R32 2.05043 -0.00000 0.00000 -0.00000 -0.00000 2.05043 R33 2.64776 0.00000 0.00000 0.00000 0.00000 2.64776 R34 2.04372 0.00000 0.00000 0.00000 0.00000 2.04372 R35 2.78109 0.00000 0.00000 -0.00000 -0.00000 2.78109 R36 2.64896 -0.00000 0.00000 -0.00000 -0.00000 2.64896 R37 2.65003 -0.00000 0.00000 -0.00000 -0.00000 2.65003 R38 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R39 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R40 2.64885 0.00000 0.00000 0.00000 0.00000 2.64885 R41 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 R42 2.64977 0.00000 0.00000 0.00000 0.00000 2.64977 R43 2.70231 0.00000 0.00000 0.00000 0.00000 2.70231 R44 2.61796 0.00000 0.00000 0.00000 0.00000 2.61796 R45 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R46 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 A1 1.55406 0.00000 0.00000 0.00000 0.00000 1.55406 A2 1.90318 -0.00000 0.00000 -0.00000 -0.00000 1.90318 A3 1.78730 0.00000 0.00000 0.00000 0.00000 1.78730 A4 1.78511 -0.00000 0.00000 -0.00000 -0.00000 1.78511 A5 1.91530 0.00000 0.00000 0.00000 0.00000 1.91530 A6 2.11135 0.00000 0.00000 -0.00000 -0.00000 2.11135 A7 2.25599 -0.00000 0.00000 0.00000 0.00000 2.25599 A8 1.95899 0.00000 0.00000 0.00000 0.00000 1.95899 A9 2.01127 0.00000 0.00000 0.00000 0.00000 2.01127 A10 2.15100 -0.00000 0.00000 -0.00000 -0.00000 2.15100 A11 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A12 1.92579 -0.00000 0.00000 -0.00000 -0.00000 1.92579 A13 2.21563 0.00000 0.00000 0.00000 0.00000 2.21563 A14 2.14177 -0.00000 0.00000 -0.00000 -0.00000 2.14177 A15 1.96121 0.00000 0.00000 0.00000 0.00000 1.96121 A16 1.87759 -0.00000 0.00000 -0.00000 -0.00000 1.87759 A17 1.90844 -0.00000 0.00000 0.00000 0.00000 1.90844 A18 1.92025 -0.00000 0.00000 -0.00000 -0.00000 1.92025 A19 1.88301 -0.00000 0.00000 0.00000 0.00000 1.88301 A20 1.91322 0.00000 0.00000 0.00000 0.00000 1.91322 A21 1.83668 0.00000 0.00000 -0.00000 -0.00000 1.83668 A22 1.95111 -0.00000 0.00000 -0.00000 -0.00000 1.95111 A23 1.95709 0.00000 0.00000 -0.00000 -0.00000 1.95709 A24 1.93205 -0.00000 0.00000 -0.00000 -0.00000 1.93205 A25 1.94124 -0.00000 0.00000 -0.00000 -0.00000 1.94124 A26 1.84783 0.00000 0.00000 0.00000 0.00000 1.84784 A27 2.09257 0.00000 0.00000 -0.00000 -0.00000 2.09257 A28 2.12471 -0.00000 0.00000 0.00000 0.00000 2.12471 A29 2.06449 -0.00000 0.00000 0.00000 0.00000 2.06449 A30 2.07877 0.00000 0.00000 0.00000 0.00000 2.07877 A31 2.13463 -0.00000 0.00000 -0.00000 -0.00000 2.13463 A32 2.06800 0.00000 0.00000 0.00000 0.00000 2.06800 A33 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 A34 2.09014 -0.00000 0.00000 -0.00000 -0.00000 2.09014 A35 2.12551 0.00000 0.00000 0.00000 0.00000 2.12551 A36 2.06223 -0.00000 0.00000 -0.00000 -0.00000 2.06223 A37 2.07059 0.00000 0.00000 0.00000 0.00000 2.07059 A38 2.14851 0.00000 0.00000 0.00000 0.00000 2.14851 A39 2.10451 0.00000 0.00000 0.00000 0.00000 2.10451 A40 2.05822 -0.00000 0.00000 0.00000 0.00000 2.05822 A41 2.09790 0.00000 0.00000 0.00000 0.00000 2.09790 A42 2.12628 -0.00000 0.00000 -0.00000 -0.00000 2.12628 A43 2.23152 -0.00000 0.00000 -0.00000 -0.00000 2.23152 A44 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 A45 2.00945 0.00000 0.00000 0.00000 0.00000 2.00945 A46 1.96576 -0.00000 0.00000 -0.00000 -0.00000 1.96576 A47 2.19048 -0.00000 0.00000 0.00000 0.00000 2.19048 A48 2.12573 0.00000 0.00000 -0.00000 -0.00000 2.12573 A49 1.94786 -0.00000 0.00000 -0.00000 -0.00000 1.94786 A50 2.09933 0.00000 0.00000 0.00000 0.00000 2.09933 A51 2.23596 0.00000 0.00000 -0.00000 -0.00000 2.23596 A52 1.99805 -0.00000 0.00000 0.00000 0.00000 1.99805 A53 2.09594 0.00000 0.00000 0.00000 0.00000 2.09594 A54 2.18914 -0.00000 0.00000 -0.00000 -0.00000 2.18914 A55 2.12346 -0.00000 0.00000 -0.00000 -0.00000 2.12346 A56 2.08089 -0.00000 0.00000 -0.00000 -0.00000 2.08089 A57 2.07884 0.00000 0.00000 0.00000 0.00000 2.07884 A58 2.10604 -0.00000 0.00000 -0.00000 -0.00000 2.10604 A59 2.10773 -0.00000 0.00000 -0.00000 -0.00000 2.10773 A60 2.06940 0.00000 0.00000 0.00000 0.00000 2.06940 A61 2.09001 -0.00000 0.00000 -0.00000 -0.00000 2.09001 A62 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A63 2.09332 -0.00000 0.00000 -0.00000 -0.00000 2.09332 A64 2.09530 -0.00000 0.00000 0.00000 0.00000 2.09530 A65 2.09279 -0.00000 0.00000 -0.00000 -0.00000 2.09279 A66 2.09509 0.00000 0.00000 -0.00000 -0.00000 2.09509 A67 2.08961 -0.00000 0.00000 -0.00000 -0.00000 2.08961 A68 2.09299 -0.00000 0.00000 -0.00000 -0.00000 2.09299 A69 2.10059 0.00000 0.00000 0.00000 0.00000 2.10059 A70 2.10656 0.00000 0.00000 -0.00000 -0.00000 2.10656 A71 2.07776 -0.00000 0.00000 -0.00000 -0.00000 2.07776 A72 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A73 3.14103 -0.00000 0.00000 -0.00000 -0.00000 3.14103 A74 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D1 -0.00587 -0.00000 0.00000 -0.00000 -0.00000 -0.00587 D2 3.08322 -0.00000 0.00000 -0.00000 -0.00000 3.08322 D3 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D4 3.13368 0.00000 0.00000 0.00000 0.00000 3.13368 D5 -2.88767 -0.00000 0.00000 -0.00000 -0.00000 -2.88767 D6 -0.78937 -0.00000 0.00000 -0.00001 -0.00001 -0.78937 D7 1.28275 0.00000 0.00000 -0.00000 -0.00000 1.28275 D8 0.00254 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0.00000 0.01030 D27 -3.08101 0.00000 0.00000 0.00000 0.00000 -3.08101 D28 -0.01048 -0.00000 0.00000 -0.00000 -0.00000 -0.01049 D29 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D30 1.13830 -0.00000 0.00000 -0.00000 -0.00000 1.13830 D31 -0.97254 0.00000 0.00000 -0.00000 -0.00000 -0.97254 D32 -3.02177 -0.00000 0.00000 -0.00000 -0.00000 -3.02178 D33 -3.05331 0.00000 0.00000 -0.00000 -0.00000 -3.05331 D34 1.11904 0.00000 0.00000 -0.00000 -0.00000 1.11904 D35 -0.93020 -0.00000 0.00000 -0.00000 -0.00000 -0.93020 D36 -0.96681 0.00000 0.00000 -0.00000 -0.00000 -0.96681 D37 -3.07764 0.00000 0.00000 -0.00000 -0.00000 -3.07764 D38 1.15631 -0.00000 0.00000 -0.00000 -0.00000 1.15630 D39 -0.04753 -0.00000 0.00000 -0.00000 -0.00000 -0.04753 D40 -3.13099 0.00000 0.00000 -0.00000 -0.00000 -3.13099 D41 1.99401 -0.00000 0.00000 -0.00000 -0.00000 1.99401 D42 -1.08944 0.00000 0.00000 -0.00000 -0.00000 -1.08945 D43 -2.18343 -0.00000 0.00000 -0.00000 -0.00000 -2.18344 D44 1.01629 -0.00000 0.00000 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-3.13864 D63 -3.11027 0.00000 0.00000 -0.00000 -0.00000 -3.11027 D64 0.09459 -0.00000 0.00000 -0.00000 -0.00000 0.09458 D65 0.09164 -0.00000 0.00000 -0.00000 -0.00000 0.09164 D66 -2.98669 -0.00000 0.00000 -0.00000 -0.00000 -2.98669 D67 -0.04002 0.00000 0.00000 0.00000 0.00000 -0.04002 D68 3.03529 0.00000 0.00000 0.00000 0.00000 3.03529 D69 3.05567 0.00000 0.00000 0.00000 0.00000 3.05567 D70 -0.04259 -0.00000 0.00000 0.00000 0.00000 -0.04259 D71 0.07943 -0.00000 0.00000 -0.00000 -0.00000 0.07943 D72 -3.11919 -0.00000 0.00000 -0.00001 -0.00001 -3.11919 D73 -3.07156 0.00000 0.00000 -0.00000 -0.00000 -3.07156 D74 0.01300 -0.00000 0.00000 -0.00000 -0.00000 0.01300 D75 0.00590 0.00000 0.00000 0.00000 0.00000 0.00590 D76 3.13674 0.00000 0.00000 0.00000 0.00000 3.13674 D77 -3.12697 -0.00000 0.00000 -0.00000 -0.00000 -3.12697 D78 0.00386 0.00000 0.00000 0.00000 0.00000 0.00386 D79 -3.07754 0.00000 0.00000 0.00000 0.00000 -3.07754 D80 0.06396 0.00000 0.00000 0.00000 0.00000 0.06396 D81 0.07537 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-0.00000 -0.00000 0.00130 D100 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D101 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D102 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D103 0.00045 -0.00000 0.00000 0.00000 0.00000 0.00045 D104 3.14091 0.00000 0.00000 0.00000 0.00000 3.14092 D105 -3.14043 -0.00000 0.00000 -0.00000 -0.00000 -3.14043 D106 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000056 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.404730D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188302 5.347830 7.722856 2 9 0 -0.344082 7.422909 1.453261 3 9 0 2.950002 10.166727 4.809993 4 8 0 2.719513 5.927456 5.037973 5 1 0 1.771453 5.742809 4.994540 6 7 0 5.179235 6.080574 1.628708 7 7 0 4.919263 8.144663 2.520679 8 7 0 4.750541 7.192481 3.465956 9 7 0 1.879725 7.719599 8.749509 10 7 0 -0.096590 9.160459 15.950388 11 6 0 5.173803 7.427112 1.441496 12 6 0 4.904916 5.972064 2.915330 13 6 0 4.413366 7.545207 4.822141 14 6 0 2.912818 7.320036 5.134174 15 6 0 2.012007 8.104091 4.118698 16 6 0 1.196086 7.402884 3.224917 17 6 0 0.435490 8.112365 2.306422 18 6 0 0.408450 9.509771 2.296046 19 6 0 1.248410 10.183508 3.158227 20 6 0 2.047286 9.496762 4.029111 21 6 0 2.560814 7.839705 6.471361 22 6 0 2.201584 7.117192 7.595871 23 6 0 1.753336 5.496161 9.349035 24 6 0 1.635887 6.839037 9.731223 25 6 0 1.266571 7.314691 11.074064 26 6 0 1.078601 6.427624 12.143054 27 6 0 0.727854 6.898029 13.398757 28 6 0 0.560147 8.274453 13.604001 29 6 0 0.748097 9.170784 12.542199 30 6 0 1.098252 8.689873 11.291061 31 6 0 0.198015 8.763481 14.898071 32 1 0 5.368859 7.893623 0.485300 33 1 0 4.809606 5.058636 3.484126 34 1 0 1.179778 6.320364 3.182966 35 1 0 -0.313654 10.013222 1.654297 36 1 0 2.573254 8.916986 6.600302 37 1 0 1.594801 4.613722 9.953842 38 1 0 1.209398 5.359457 12.007204 39 1 0 0.584693 6.206683 14.221915 40 1 0 0.618312 10.235439 12.703557 41 1 0 1.245105 9.375145 10.463882 42 1 0 4.669879 8.593165 4.962555 43 1 0 4.995817 6.929219 5.511928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072958 0.000000 3 F 5.682141 5.444922 0.000000 4 O 2.797633 4.946934 4.251649 0.000000 5 H 2.788096 4.454085 4.581930 0.966850 0.000000 6 N 6.827974 5.686798 5.637969 4.206751 4.801655 7 N 6.507156 5.418773 3.634238 4.011443 4.668790 8 N 5.299906 5.482629 3.727534 2.862970 3.648710 9 N 2.602791 7.633385 4.759592 4.206248 4.244904 10 N 9.351425 14.602979 11.593218 11.724485 11.627575 11 C 7.258933 5.517899 4.878273 4.605122 5.199710 12 C 5.557154 5.638668 5.000663 3.046898 3.767528 13 C 4.265387 5.830748 3.002324 2.352199 3.202822 14 C 3.334036 4.916004 2.865331 1.409220 1.951885 15 C 4.540706 3.622115 2.369006 2.466450 2.529945 16 C 5.043728 2.347612 3.636965 2.790142 2.493684 17 C 6.328725 1.345722 4.100126 4.177554 3.824339 18 C 7.066816 2.373096 3.634695 5.068744 4.830078 19 C 6.715878 3.614394 2.371503 4.879710 4.833779 20 C 5.556732 4.080994 1.368768 3.769568 3.885910 21 C 2.813262 5.813214 2.885593 2.395096 2.683479 22 C 1.773963 6.656240 4.197726 2.868199 2.973359 23 C 1.689869 8.393734 6.621866 4.439006 4.361512 24 C 2.561718 8.531461 6.084318 4.902226 4.863770 25 C 3.993585 9.755294 7.085664 6.361592 6.299708 26 C 4.683539 10.829880 8.441376 7.309237 7.214587 27 C 6.062332 12.004974 9.454586 8.649360 8.547192 28 C 6.767856 12.214058 9.307346 9.140465 9.055346 29 C 6.317851 11.278850 8.101068 8.409464 8.352570 30 C 5.008947 10.023364 6.900313 7.025706 6.984594 31 C 8.192169 13.522349 10.550444 10.565157 10.472826 32 H 8.305374 5.813452 5.451682 5.622427 6.156345 33 H 4.992164 6.022848 5.595413 2.745501 3.461188 34 H 4.751162 2.555315 4.536013 2.442582 1.991343 35 H 8.053141 2.598281 4.542404 6.110880 5.808728 36 H 3.761275 6.102061 2.215626 3.376323 3.646472 37 H 2.422490 9.160277 7.689709 5.211204 5.089275 38 H 4.394773 10.865396 8.828329 7.153549 7.045589 39 H 6.748849 12.860029 10.481456 9.432933 9.314935 40 H 7.152690 11.636395 8.231030 9.040739 8.996799 41 H 4.962067 9.355641 5.958166 6.595524 6.586699 42 H 4.930485 6.230927 2.336096 3.303880 4.065271 43 H 3.907830 6.725401 3.893524 2.531743 3.474447 6 7 8 9 10 6 N 0.000000 7 N 2.263551 0.000000 8 N 2.189885 1.352283 0.000000 9 N 8.017416 6.943903 6.036171 0.000000 10 N 15.570180 14.371768 13.536197 7.604903 0.000000 11 C 1.359502 1.320721 2.081500 8.021443 15.533495 12 C 1.320008 2.208199 1.347753 6.800242 14.321091 13 C 3.595791 2.431462 1.441298 4.676961 12.115553 14 C 4.354446 3.396496 2.485246 3.781214 11.376914 15 C 4.508436 3.317747 2.959167 4.648628 12.064451 16 C 4.490195 3.861118 3.568826 5.575732 12.911146 17 C 5.204861 4.489005 4.561838 6.614638 13.694503 18 C 5.913132 4.718200 5.058881 6.856861 13.668143 19 C 5.884291 4.247177 4.615827 6.142624 12.903295 20 C 5.219328 3.514512 3.596449 5.046636 12.117183 21 C 5.779442 4.611201 3.774422 2.380811 9.932680 22 C 6.748927 5.847996 4.853766 1.340659 8.902499 23 C 8.466509 7.978980 6.816990 2.306314 7.773491 24 C 8.875884 8.029767 7.005680 1.341122 6.860647 25 C 10.297899 9.337634 8.368768 2.437923 5.389211 26 C 11.291019 10.501858 9.453051 3.718488 4.831692 27 C 12.610197 11.724103 10.720506 4.859763 3.508435 28 C 13.021394 11.910448 11.023158 5.061150 2.592651 29 C 12.177383 10.903322 10.114911 4.215569 3.511317 30 C 10.808511 9.582118 8.764340 2.830481 4.833055 31 C 14.425205 13.261711 12.405112 6.459308 1.162649 32 H 2.151857 2.099506 3.123817 8.972263 16.451290 33 H 2.150246 3.234783 2.134740 6.587047 14.010831 34 H 4.297542 4.213127 3.686600 5.782229 13.141625 35 H 6.755606 5.623660 6.073283 7.772622 14.323147 36 H 6.289127 4.769022 4.187914 2.556131 9.726841 37 H 9.181920 8.875331 7.661681 3.343363 7.713117 38 H 11.135205 10.560049 9.426165 4.078258 5.630445 39 H 13.405766 12.627874 11.576560 5.823509 3.489492 40 H 12.677429 11.249913 10.567317 4.853361 3.494077 41 H 10.217234 8.837873 8.125458 2.466303 5.652254 42 H 4.205603 2.495217 2.051398 4.784255 11.990559 43 H 3.979099 3.229665 2.077370 4.562528 11.826770 11 12 13 14 15 11 C 0.000000 12 C 2.088457 0.000000 13 C 3.467127 2.520382 0.000000 14 C 4.331211 3.272423 1.549101 0.000000 15 C 4.197935 3.789796 2.563925 1.567608 0.000000 16 C 4.359289 3.987293 3.594756 2.568909 1.398665 17 C 4.865108 4.992737 4.740676 3.842020 2.402044 18 C 5.270324 5.754745 5.126405 4.372844 2.805244 19 C 5.094466 5.582588 4.443669 3.856694 2.414448 20 C 4.555690 4.672265 3.167934 2.590067 1.395995 21 C 5.683088 4.650619 2.497720 1.477170 2.430250 22 C 6.841525 5.525105 3.573339 2.570399 3.619481 23 C 8.829346 7.179937 5.636233 4.736663 5.850183 24 C 9.032289 7.608849 5.684378 4.795287 5.765611 25 C 10.395454 9.033556 7.002999 6.163802 7.039599 26 C 11.501869 9.999955 8.121910 7.299668 8.250581 27 C 12.768025 11.322875 9.357360 8.558942 9.445800 28 C 13.035732 11.765445 9.617700 8.842168 9.597286 29 C 12.076956 10.963009 8.699195 7.936632 8.584328 30 C 10.733993 9.593229 7.358476 6.563259 7.254026 31 C 14.409156 13.173193 10.989893 10.236571 10.950811 32 H 1.081662 3.132520 4.454498 5.288967 4.951195 33 H 3.148755 1.080261 2.851373 3.381478 4.183783 34 H 4.495536 3.750945 3.826647 2.794634 2.179422 35 H 6.070044 6.719720 6.202505 5.456457 3.889313 36 H 5.966226 5.261961 2.903386 2.194331 2.670985 37 H 9.653209 7.895733 6.547692 5.682474 6.812169 38 H 11.472833 9.833327 8.165050 7.347384 8.390813 39 H 13.634093 12.106124 10.237487 9.447050 10.378458 40 H 12.468890 11.504813 9.151858 8.429704 8.954599 41 H 10.031597 9.052945 6.724269 5.950675 6.516524 42 H 3.743191 3.334149 1.087995 2.176597 2.831178 43 H 4.104630 2.768886 1.092930 2.152748 3.496360 16 17 18 19 20 16 C 0.000000 17 C 1.387625 0.000000 18 C 2.433546 1.397706 0.000000 19 C 2.781916 2.382444 1.379424 0.000000 20 C 2.399083 2.735342 2.385261 1.366844 0.000000 21 C 3.548619 4.683808 4.985484 4.265287 2.995686 22 C 4.494206 5.664603 6.085056 5.477547 4.290447 23 C 6.438241 7.627558 8.225719 7.781535 6.662793 24 C 6.545485 7.628236 7.995078 7.385113 6.304508 25 C 7.849959 8.842993 9.088913 8.419674 7.416354 26 C 8.972074 10.000564 10.339841 9.739745 8.728919 27 C 10.197115 11.162436 11.410232 10.767256 9.812470 28 C 10.435010 11.299429 11.376241 10.641071 9.766480 29 C 9.494099 10.295101 10.257384 9.451712 8.617820 30 C 8.168758 9.027541 9.058607 8.270217 7.368015 31 C 11.794487 12.610709 12.625857 11.871974 11.049516 32 H 5.015811 5.263313 5.522355 5.419060 5.114832 33 H 4.315115 5.463071 6.371367 6.249211 5.255891 34 H 1.083455 2.129217 3.399102 3.863833 3.399712 35 H 3.400005 2.144701 1.089376 2.175051 3.388291 36 H 3.947446 4.863626 4.854317 3.899637 2.687714 37 H 7.294987 8.489260 9.166273 8.793343 7.690986 38 H 9.016892 10.113486 10.591186 10.078561 9.026035 39 H 11.078749 12.067844 12.376098 11.775434 10.810044 40 H 9.909683 10.613260 10.434890 9.566245 8.822336 41 H 7.502989 8.294229 8.211678 7.350242 6.485719 42 H 4.062437 5.021579 5.109816 4.182253 2.926739 43 H 4.460127 5.698393 6.168070 5.493029 4.181490 21 22 23 24 25 21 C 0.000000 22 C 1.384049 0.000000 23 C 3.798056 2.429456 0.000000 24 C 3.533203 2.226457 1.401135 0.000000 25 C 4.809946 3.607088 2.553373 1.471687 0.000000 26 C 6.029845 4.734287 3.021495 2.509334 1.401771 27 C 7.227400 5.991110 4.406483 3.778731 2.422400 28 C 7.420662 6.334918 5.219898 4.268026 2.796562 29 C 6.474009 5.549417 4.970881 3.758564 2.422668 30 C 5.107972 4.164744 3.794786 2.479463 1.402336 31 C 8.800320 7.748980 6.624667 5.698007 4.226564 32 H 6.612183 7.822704 9.868417 10.026681 11.370394 33 H 4.659934 5.286386 6.627924 7.229699 8.674678 34 H 3.876751 4.599212 6.247294 6.584582 7.953970 35 H 6.015884 7.072180 9.158892 8.894543 9.925281 36 H 1.085042 2.090109 4.464286 3.872879 4.928419 37 H 4.844359 3.492217 1.081491 2.236801 2.942425 38 H 6.214782 4.851178 2.716692 2.747934 2.167247 39 H 8.163510 6.880975 5.061178 4.655233 3.406113 40 H 6.953641 6.190208 5.916237 4.626638 3.406796 41 H 4.475365 3.773419 4.067887 2.668585 2.149013 42 H 2.700436 3.899401 6.110554 5.917961 7.111086 43 H 2.771054 3.490829 5.224053 5.394415 6.707699 26 27 28 29 30 26 C 0.000000 27 C 1.386035 0.000000 28 C 2.411211 1.401712 0.000000 29 C 2.791680 2.428892 1.402197 0.000000 30 C 2.417447 2.791108 2.410772 1.385363 0.000000 31 C 3.717766 2.451242 1.430003 2.453288 3.718383 32 H 12.508346 13.758180 13.977449 12.975031 11.646312 33 H 9.527411 10.878602 11.437275 10.744967 9.375941 34 H 8.961301 10.242085 10.620752 9.793186 8.447628 35 H 11.171792 12.195143 12.107117 10.971939 9.829138 36 H 6.257237 7.328074 7.315548 6.221073 4.922441 37 H 2.889525 4.223399 5.272108 5.308797 4.318533 38 H 1.084686 2.129673 3.386516 3.876240 3.408356 39 H 2.148121 1.084455 2.158262 3.410871 3.875549 40 H 3.876273 3.410808 2.158622 1.084606 2.148084 41 H 3.396355 3.875196 3.397210 2.146668 1.084153 42 H 8.315432 9.464805 9.574239 8.553655 7.267451 43 H 7.718032 8.967639 9.325581 8.514250 7.189527 31 32 33 34 35 31 C 0.000000 32 H 15.336958 0.000000 33 H 12.855769 4.164478 0.000000 34 H 12.007347 5.225031 3.854647 0.000000 35 H 13.312447 6.176586 7.358261 4.266659 0.000000 36 H 8.632398 6.801172 5.440468 4.512473 5.830862 37 H 6.604311 10.707687 7.238103 6.994971 10.083614 38 H 4.579017 12.509093 9.257152 8.876451 11.452507 39 H 2.672812 14.643381 11.596034 11.055561 13.162135 40 H 2.675669 13.316817 11.373836 10.309448 11.090722 41 H 4.597017 10.898274 8.947342 7.896055 8.969151 42 H 10.896837 4.585167 3.833820 4.529168 6.147905 43 H 10.699679 5.131883 2.765092 4.511864 7.251406 36 37 38 39 40 36 H 0.000000 37 H 5.542715 0.000000 38 H 6.614432 2.218322 0.000000 39 H 8.330012 4.666293 2.452140 0.000000 40 H 6.542923 6.333891 4.960796 4.305510 0.000000 41 H 4.111099 4.801415 4.302194 4.959648 2.479742 42 H 2.680095 7.085550 8.488750 10.398066 8.890184 43 H 3.317317 6.054670 7.680478 9.789992 9.045064 41 42 43 41 H 0.000000 42 H 6.527263 0.000000 43 H 6.676245 1.782348 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): 0.3150516 0.0583376 0.0552082 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 2801.3841687380 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-83015.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= 37192323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 368. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 2312 2134. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 368. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2515 1730. Error on total polarization charges = 0.00821 SCF Done: E(RAPF) = -1753.54017657 A.U. after 5 cycles NFock= 5 Conv=0.24D-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 0.000000442 -0.000000003 0.000000058 2 9 -0.000001110 -0.000000440 0.000000533 3 9 -0.000000754 0.000000037 -0.000000240 4 8 -0.000000184 0.000000027 -0.000000074 5 1 -0.000000197 -0.000000115 0.000000120 6 7 -0.000000916 0.000000244 -0.000000608 7 7 -0.000000987 0.000000196 -0.000000548 8 7 -0.000000695 0.000000238 -0.000000523 9 7 0.000000346 0.000000028 0.000000032 10 7 0.000001682 -0.000000059 0.000000424 11 6 -0.000001117 0.000000241 -0.000000644 12 6 -0.000000614 0.000000294 -0.000000512 13 6 -0.000000428 0.000000219 -0.000000493 14 6 -0.000000266 0.000000101 -0.000000179 15 6 -0.000000637 -0.000000096 0.000000034 16 6 -0.000000739 -0.000000217 0.000000206 17 6 -0.000001046 -0.000000396 0.000000333 18 6 -0.000001178 -0.000000258 0.000000333 19 6 -0.000001082 -0.000000241 0.000000145 20 6 -0.000000860 -0.000000046 -0.000000036 21 6 -0.000000119 0.000000047 -0.000000128 22 6 0.000000209 0.000000004 0.000000095 23 6 0.000000771 0.000000023 0.000000126 24 6 0.000000720 -0.000000034 0.000000124 25 6 0.000000901 0.000000008 0.000000185 26 6 0.000001232 -0.000000016 0.000000270 27 6 0.000001435 -0.000000015 0.000000323 28 6 0.000001308 -0.000000042 0.000000314 29 6 0.000000981 -0.000000038 0.000000253 30 6 0.000000775 -0.000000012 0.000000198 31 6 0.000001518 -0.000000049 0.000000381 32 1 -0.000001381 0.000000240 -0.000000679 33 1 -0.000000401 0.000000234 -0.000000483 34 1 -0.000000623 -0.000000217 0.000000240 35 1 -0.000001410 -0.000000440 0.000000460 36 1 -0.000000236 0.000000055 -0.000000124 37 1 0.000000985 0.000000016 0.000000179 38 1 0.000001331 0.000000005 0.000000251 39 1 0.000001689 -0.000000015 0.000000356 40 1 0.000000877 -0.000000048 0.000000256 41 1 0.000000517 -0.000000029 0.000000151 42 1 -0.000000529 0.000000254 -0.000000541 43 1 -0.000000208 0.000000317 -0.000000567 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001689 RMS 0.000000583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000063 RMS 0.000000017 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 53 DE= -7.87D-11 DEPred=-1.40D-12 R= 5.60D+01 Trust test= 5.60D+01 RLast= 2.41D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 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 --- 0.00064 0.00327 0.00461 0.00569 0.00883 Eigenvalues --- 0.01194 0.01492 0.01529 0.01709 0.01786 Eigenvalues --- 0.01815 0.01851 0.01935 0.02021 0.02063 Eigenvalues --- 0.02064 0.02114 0.02127 0.02132 0.02165 Eigenvalues --- 0.02171 0.02176 0.02201 0.02207 0.02238 Eigenvalues --- 0.02294 0.02334 0.02448 0.02478 0.02495 Eigenvalues --- 0.02520 0.03826 0.04483 0.04885 0.05498 Eigenvalues --- 0.05766 0.06239 0.06524 0.07201 0.07339 Eigenvalues --- 0.07725 0.08345 0.09445 0.11847 0.12735 Eigenvalues --- 0.15131 0.15664 0.15850 0.15941 0.15958 Eigenvalues --- 0.15993 0.16003 0.16006 0.16020 0.16071 Eigenvalues --- 0.16178 0.16607 0.18760 0.20725 0.22035 Eigenvalues --- 0.22683 0.22965 0.23169 0.23343 0.23713 Eigenvalues --- 0.23906 0.24201 0.24317 0.24753 0.24967 Eigenvalues --- 0.25070 0.25126 0.25392 0.25814 0.25951 Eigenvalues --- 0.27352 0.28193 0.31563 0.33052 0.34299 Eigenvalues --- 0.34440 0.34637 0.34968 0.35206 0.35320 Eigenvalues --- 0.35354 0.35375 0.35445 0.35531 0.35701 Eigenvalues --- 0.35828 0.35912 0.36283 0.36931 0.39708 Eigenvalues --- 0.40330 0.40845 0.41325 0.41704 0.42372 Eigenvalues --- 0.43112 0.43919 0.44686 0.45500 0.45652 Eigenvalues --- 0.46278 0.46536 0.46723 0.47110 0.48505 Eigenvalues --- 0.49336 0.50178 0.51513 0.51917 0.52180 Eigenvalues --- 0.53386 0.54176 0.54496 0.55619 0.56829 Eigenvalues --- 0.59848 0.66076 1.26268 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-6.74340974D-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= 6.39495557D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002174 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35230 0.00000 0.00000 -0.00000 -0.00000 3.35230 R2 3.19339 -0.00000 0.00000 0.00000 0.00000 3.19339 R3 2.54305 -0.00000 0.00000 -0.00000 -0.00000 2.54304 R4 2.58660 -0.00000 0.00000 -0.00000 -0.00000 2.58660 R5 1.82708 0.00000 0.00000 0.00000 0.00000 1.82708 R6 2.66304 0.00000 0.00000 -0.00000 -0.00000 2.66304 R7 2.56909 -0.00000 0.00000 -0.00000 -0.00000 2.56909 R8 2.49445 0.00000 0.00000 0.00000 0.00000 2.49445 R9 2.55544 -0.00000 0.00000 -0.00000 -0.00000 2.55544 R10 2.49580 0.00000 0.00000 0.00000 0.00000 2.49580 R11 2.54688 -0.00000 0.00000 -0.00000 -0.00000 2.54688 R12 2.72366 -0.00000 0.00000 -0.00000 -0.00000 2.72366 R13 2.53348 -0.00000 0.00000 -0.00000 -0.00000 2.53348 R14 2.53435 -0.00000 0.00000 0.00000 0.00000 2.53435 R15 2.19709 -0.00000 0.00000 -0.00000 -0.00000 2.19709 R16 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 R17 2.04140 0.00000 0.00000 0.00000 0.00000 2.04140 R18 2.92738 -0.00000 0.00000 -0.00000 -0.00000 2.92738 R19 2.05601 -0.00000 0.00000 -0.00000 -0.00000 2.05601 R20 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R21 2.96235 -0.00000 0.00000 0.00000 0.00000 2.96235 R22 2.79145 0.00000 0.00000 -0.00000 -0.00000 2.79145 R23 2.64309 0.00000 0.00000 0.00000 0.00000 2.64309 R24 2.63805 0.00000 0.00000 0.00000 0.00000 2.63805 R25 2.62223 -0.00000 0.00000 -0.00000 -0.00000 2.62223 R26 2.04743 0.00000 0.00000 0.00000 0.00000 2.04743 R27 2.64128 0.00000 0.00000 0.00000 0.00000 2.64128 R28 2.60673 -0.00000 0.00000 -0.00000 -0.00000 2.60673 R29 2.05862 0.00000 0.00000 0.00000 0.00000 2.05862 R30 2.58296 -0.00000 0.00000 -0.00000 -0.00000 2.58296 R31 2.61547 0.00000 0.00000 0.00000 0.00000 2.61547 R32 2.05043 0.00000 0.00000 0.00000 0.00000 2.05043 R33 2.64776 -0.00000 0.00000 -0.00000 -0.00000 2.64776 R34 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04372 R35 2.78109 0.00000 0.00000 0.00000 0.00000 2.78109 R36 2.64896 0.00000 0.00000 0.00000 0.00000 2.64896 R37 2.65003 0.00000 0.00000 0.00000 0.00000 2.65003 R38 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R39 2.04976 0.00000 0.00000 -0.00000 -0.00000 2.04976 R40 2.64885 -0.00000 0.00000 -0.00000 -0.00000 2.64885 R41 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 R42 2.64977 0.00000 0.00000 -0.00000 -0.00000 2.64977 R43 2.70231 -0.00000 0.00000 -0.00000 -0.00000 2.70231 R44 2.61796 -0.00000 0.00000 -0.00000 -0.00000 2.61796 R45 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R46 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 A1 1.55406 -0.00000 0.00000 -0.00000 -0.00000 1.55406 A2 1.90318 0.00000 0.00000 0.00000 0.00000 1.90318 A3 1.78730 -0.00000 0.00000 -0.00000 -0.00000 1.78730 A4 1.78511 0.00000 0.00000 0.00000 0.00000 1.78511 A5 1.91530 -0.00000 0.00000 0.00000 0.00000 1.91530 A6 2.11135 -0.00000 0.00000 0.00000 0.00000 2.11135 A7 2.25599 0.00000 0.00000 -0.00000 -0.00000 2.25599 A8 1.95899 -0.00000 0.00000 0.00000 0.00000 1.95899 A9 2.01127 -0.00000 0.00000 -0.00000 -0.00000 2.01127 A10 2.15100 0.00000 0.00000 0.00000 0.00000 2.15100 A11 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 A12 1.92579 0.00000 0.00000 0.00000 0.00000 1.92579 A13 2.21563 -0.00000 0.00000 -0.00000 -0.00000 2.21563 A14 2.14177 -0.00000 0.00000 0.00000 0.00000 2.14177 A15 1.96121 -0.00000 0.00000 -0.00000 -0.00000 1.96121 A16 1.87759 0.00000 0.00000 0.00000 0.00000 1.87759 A17 1.90844 0.00000 0.00000 -0.00000 -0.00000 1.90844 A18 1.92025 0.00000 0.00000 0.00000 0.00000 1.92025 A19 1.88301 0.00000 0.00000 0.00000 0.00000 1.88301 A20 1.91322 -0.00000 0.00000 -0.00000 -0.00000 1.91322 A21 1.83668 -0.00000 0.00000 0.00000 0.00000 1.83668 A22 1.95111 -0.00000 0.00000 -0.00000 -0.00000 1.95111 A23 1.95709 -0.00000 0.00000 0.00000 0.00000 1.95709 A24 1.93205 0.00000 0.00000 0.00000 0.00000 1.93205 A25 1.94124 0.00000 0.00000 0.00000 0.00000 1.94124 A26 1.84784 -0.00000 0.00000 -0.00000 -0.00000 1.84783 A27 2.09257 -0.00000 0.00000 0.00000 0.00000 2.09257 A28 2.12471 0.00000 0.00000 -0.00000 -0.00000 2.12471 A29 2.06449 0.00000 0.00000 0.00000 0.00000 2.06449 A30 2.07877 -0.00000 0.00000 -0.00000 -0.00000 2.07877 A31 2.13463 0.00000 0.00000 0.00000 0.00000 2.13463 A32 2.06800 0.00000 0.00000 -0.00000 -0.00000 2.06800 A33 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 A34 2.09014 0.00000 0.00000 0.00000 0.00000 2.09014 A35 2.12551 -0.00000 0.00000 -0.00000 -0.00000 2.12551 A36 2.06223 0.00000 0.00000 0.00000 0.00000 2.06223 A37 2.07059 -0.00000 0.00000 -0.00000 -0.00000 2.07059 A38 2.14851 0.00000 0.00000 -0.00000 -0.00000 2.14851 A39 2.10451 0.00000 0.00000 -0.00000 -0.00000 2.10451 A40 2.05822 -0.00000 0.00000 -0.00000 -0.00000 2.05822 A41 2.09790 0.00000 0.00000 0.00000 0.00000 2.09790 A42 2.12628 -0.00000 0.00000 -0.00000 -0.00000 2.12628 A43 2.23152 0.00000 0.00000 0.00000 0.00000 2.23152 A44 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 A45 2.00945 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2.09332 A64 2.09530 0.00000 0.00000 -0.00000 -0.00000 2.09530 A65 2.09279 -0.00000 0.00000 0.00000 0.00000 2.09279 A66 2.09509 -0.00000 0.00000 0.00000 0.00000 2.09509 A67 2.08961 0.00000 0.00000 0.00000 0.00000 2.08961 A68 2.09299 0.00000 0.00000 -0.00000 -0.00000 2.09299 A69 2.10059 -0.00000 0.00000 -0.00000 -0.00000 2.10059 A70 2.10656 -0.00000 0.00000 0.00000 0.00000 2.10656 A71 2.07776 0.00000 0.00000 0.00000 0.00000 2.07776 A72 2.09887 0.00000 0.00000 -0.00000 -0.00000 2.09887 A73 3.14103 0.00000 0.00000 0.00000 0.00000 3.14104 A74 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D1 -0.00587 0.00000 0.00000 0.00000 0.00000 -0.00587 D2 3.08322 0.00000 0.00000 0.00000 0.00000 3.08322 D3 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D4 3.13368 -0.00000 0.00000 0.00000 0.00000 3.13368 D5 -2.88767 0.00000 0.00000 0.00000 0.00000 -2.88767 D6 -0.78937 0.00000 0.00000 0.00001 0.00001 -0.78937 D7 1.28275 -0.00000 0.00000 0.00000 0.00000 1.28275 D8 0.00254 0.00000 0.00000 0.00000 0.00000 0.00254 D9 3.13691 0.00000 0.00000 0.00000 0.00000 3.13691 D10 -0.00479 0.00000 0.00000 0.00000 0.00000 -0.00479 D11 3.13760 -0.00000 0.00000 -0.00000 -0.00000 3.13760 D12 -0.00371 0.00000 0.00000 0.00000 0.00000 -0.00371 D13 -3.11301 0.00000 0.00000 0.00000 0.00000 -3.11301 D14 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D15 -3.13381 -0.00000 0.00000 -0.00000 -0.00000 -3.13381 D16 0.00565 -0.00000 0.00000 -0.00000 -0.00000 0.00565 D17 -3.13670 0.00000 0.00000 0.00000 0.00000 -3.13670 D18 3.11148 -0.00000 0.00000 -0.00000 -0.00000 3.11148 D19 -0.03087 -0.00000 0.00000 -0.00000 -0.00000 -0.03087 D20 1.78451 -0.00000 0.00000 -0.00000 -0.00000 1.78450 D21 -0.33168 -0.00000 0.00000 -0.00000 -0.00000 -0.33169 D22 -2.40829 -0.00000 0.00000 -0.00000 -0.00000 -2.40829 D23 -1.31783 -0.00000 0.00000 -0.00000 -0.00000 -1.31783 D24 2.84917 0.00000 0.00000 -0.00000 -0.00000 2.84917 D25 0.77256 -0.00000 0.00000 -0.00000 -0.00000 0.77256 D26 0.01030 -0.00000 0.00000 -0.00000 -0.00000 0.01030 D27 -3.08101 -0.00000 0.00000 -0.00000 -0.00000 -3.08101 D28 -0.01049 0.00000 0.00000 0.00000 0.00000 -0.01048 D29 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D30 1.13830 0.00000 0.00000 0.00000 0.00000 1.13830 D31 -0.97254 0.00000 0.00000 0.00000 0.00000 -0.97254 D32 -3.02178 0.00000 0.00000 0.00000 0.00000 -3.02177 D33 -3.05331 -0.00000 0.00000 0.00000 0.00000 -3.05331 D34 1.11904 -0.00000 0.00000 0.00000 0.00000 1.11904 D35 -0.93020 0.00000 0.00000 0.00000 0.00000 -0.93020 D36 -0.96681 -0.00000 0.00000 0.00000 0.00000 -0.96681 D37 -3.07764 -0.00000 0.00000 0.00000 0.00000 -3.07764 D38 1.15630 0.00000 0.00000 0.00000 0.00000 1.15631 D39 -0.04753 0.00000 0.00000 0.00000 0.00000 -0.04753 D40 -3.13099 -0.00000 0.00000 0.00000 0.00000 -3.13099 D41 1.99401 0.00000 0.00000 0.00000 0.00000 1.99401 D42 -1.08945 -0.00000 0.00000 0.00000 0.00000 -1.08944 D43 -2.18344 0.00000 0.00000 0.00000 0.00000 -2.18343 D44 1.01629 0.00000 0.00000 0.00000 0.00000 1.01629 D45 0.10671 -0.00000 0.00000 -0.00001 -0.00001 0.10671 D46 -3.02533 0.00000 0.00000 -0.00000 -0.00000 -3.02533 D47 -1.94463 -0.00000 0.00000 -0.00001 -0.00001 -1.94464 D48 1.20651 0.00000 0.00000 -0.00001 -0.00001 1.20650 D49 2.23880 -0.00000 0.00000 -0.00001 -0.00001 2.23879 D50 -0.89324 -0.00000 0.00000 -0.00001 -0.00001 -0.89325 D51 -3.10837 -0.00000 0.00000 -0.00000 -0.00000 -3.10837 D52 -0.03197 -0.00000 0.00000 -0.00000 -0.00000 -0.03198 D53 -0.02292 -0.00000 0.00000 0.00000 0.00000 -0.02292 D54 3.05347 0.00000 0.00000 -0.00000 -0.00000 3.05347 D55 0.05954 0.00000 0.00000 0.00000 0.00000 0.05954 D56 -3.12445 0.00000 0.00000 0.00000 0.00000 -3.12445 D57 -3.02482 0.00000 0.00000 0.00000 0.00000 -3.02482 D58 0.07438 0.00000 0.00000 0.00000 0.00000 0.07438 D59 3.14136 0.00000 0.00000 -0.00000 -0.00000 3.14136 D60 -0.05974 0.00000 0.00000 -0.00000 -0.00000 -0.05975 D61 0.06246 -0.00000 0.00000 0.00000 0.00000 0.06246 D62 -3.13864 -0.00000 0.00000 -0.00000 -0.00000 -3.13865 D63 -3.11027 -0.00000 0.00000 0.00000 0.00000 -3.11027 D64 0.09458 0.00000 0.00000 0.00000 0.00000 0.09459 D65 0.09164 0.00000 0.00000 0.00000 0.00000 0.09164 D66 -2.98669 0.00000 0.00000 0.00000 0.00000 -2.98669 D67 -0.04002 -0.00000 0.00000 -0.00000 -0.00000 -0.04002 D68 3.03529 -0.00000 0.00000 -0.00000 -0.00000 3.03529 D69 3.05567 0.00000 0.00000 -0.00000 -0.00000 3.05567 D70 -0.04259 0.00000 0.00000 -0.00000 -0.00000 -0.04259 D71 0.07943 0.00000 0.00000 0.00000 0.00000 0.07943 D72 -3.11919 0.00000 0.00000 0.00001 0.00001 -3.11918 D73 -3.07156 -0.00000 0.00000 -0.00000 -0.00000 -3.07156 D74 0.01300 0.00000 0.00000 0.00000 0.00000 0.01301 D75 0.00590 0.00000 0.00000 -0.00000 -0.00000 0.00590 D76 3.13674 -0.00000 0.00000 -0.00000 -0.00000 3.13674 D77 -3.12697 0.00000 0.00000 -0.00000 -0.00000 -3.12698 D78 0.00386 -0.00000 0.00000 -0.00000 -0.00000 0.00386 D79 -3.07754 -0.00000 0.00000 -0.00002 -0.00002 -3.07756 D80 0.06396 -0.00000 0.00000 -0.00002 -0.00002 0.06394 D81 0.07537 -0.00000 0.00000 -0.00002 -0.00002 0.07535 D82 -3.06632 0.00000 0.00000 -0.00002 -0.00002 -3.06633 D83 -3.13895 0.00000 0.00000 0.00000 0.00000 -3.13895 D84 0.00829 0.00000 0.00000 -0.00000 -0.00000 0.00829 D85 0.00274 0.00000 0.00000 -0.00000 -0.00000 0.00274 D86 -3.13320 -0.00000 0.00000 -0.00000 -0.00000 -3.13321 D87 3.13923 -0.00000 0.00000 -0.00000 -0.00000 3.13923 D88 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D89 -0.00245 -0.00000 0.00000 0.00000 0.00000 -0.00245 D90 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 D91 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13505 0.00000 0.00000 0.00000 0.00000 3.13505 D94 -0.00463 0.00000 0.00000 0.00000 0.00000 -0.00463 D95 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D96 3.14135 -0.00000 0.00000 -0.00000 -0.00000 3.14135 D97 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D98 -0.00215 -0.00000 0.00000 0.00000 0.00000 -0.00215 D99 0.00130 0.00000 0.00000 -0.00000 -0.00000 0.00130 D100 -3.14099 -0.00000 0.00000 -0.00000 -0.00000 -3.14099 D101 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D102 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D103 0.00045 -0.00000 0.00000 -0.00000 -0.00000 0.00045 D104 3.14092 -0.00000 0.00000 -0.00000 -0.00000 3.14091 D105 -3.14043 0.00000 0.00000 -0.00000 -0.00000 -3.14043 D106 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.390943D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188316 5.347828 7.722859 2 9 0 -0.344102 7.422899 1.453295 3 9 0 2.950013 10.166724 4.809990 4 8 0 2.719533 5.927453 5.037975 5 1 0 1.771472 5.742804 4.994545 6 7 0 5.179229 6.080582 1.628693 7 7 0 4.919255 8.144670 2.520667 8 7 0 4.750545 7.192486 3.465945 9 7 0 1.879739 7.719598 8.749509 10 7 0 -0.096617 9.160465 15.950375 11 6 0 5.173789 7.427121 1.441482 12 6 0 4.904921 5.972070 2.915317 13 6 0 4.413380 7.545209 4.822133 14 6 0 2.912834 7.320033 5.134175 15 6 0 2.012013 8.104087 4.118706 16 6 0 1.196084 7.402877 3.224934 17 6 0 0.435478 8.112357 2.306447 18 6 0 0.408434 9.509763 2.296071 19 6 0 1.248402 10.183501 3.158243 20 6 0 2.047288 9.496758 4.029119 21 6 0 2.560834 7.839702 6.471364 22 6 0 2.201602 7.117190 7.595874 23 6 0 1.753343 5.496160 9.349036 24 6 0 1.635895 6.839037 9.731223 25 6 0 1.266572 7.314692 11.074061 26 6 0 1.078571 6.427624 12.143046 27 6 0 0.727816 6.898030 13.398746 28 6 0 0.560134 8.274457 13.603993 29 6 0 0.748116 9.170789 12.542198 30 6 0 1.098278 8.689876 11.291062 31 6 0 0.197994 8.763487 14.898061 32 1 0 5.368835 7.893633 0.485284 33 1 0 4.809621 5.058641 3.484113 34 1 0 1.179777 6.320357 3.182984 35 1 0 -0.313679 10.013213 1.654331 36 1 0 2.573276 8.916984 6.600305 37 1 0 1.594805 4.613721 9.953842 38 1 0 1.209345 5.359455 12.007192 39 1 0 0.584630 6.206684 14.221899 40 1 0 0.618350 10.235446 12.703559 41 1 0 1.245154 9.375149 10.463888 42 1 0 4.669890 8.593168 4.962547 43 1 0 4.995836 6.929221 5.511914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072941 0.000000 3 F 5.682142 5.444922 0.000000 4 O 2.797634 4.946934 4.251649 0.000000 5 H 2.788093 4.454080 4.581930 0.966850 0.000000 6 N 6.827982 5.686807 5.637962 4.206752 4.801652 7 N 6.507161 5.418779 3.634229 4.011442 4.668786 8 N 5.299914 5.482635 3.727528 2.862971 3.648708 9 N 2.602791 7.633364 4.759593 4.206248 4.244902 10 N 9.351425 14.602936 11.593217 11.724485 11.627570 11 C 7.258939 5.517906 4.878263 4.605122 5.199706 12 C 5.557165 5.638676 5.000658 3.046899 3.767527 13 C 4.265395 5.830752 3.002321 2.352199 3.202821 14 C 3.334037 4.916004 2.865331 1.409220 1.951885 15 C 4.540700 3.622115 2.369006 2.466450 2.529943 16 C 5.043717 2.347612 3.636965 2.790142 2.493680 17 C 6.328711 1.345721 4.100126 4.177554 3.824335 18 C 7.066803 2.373096 3.634695 5.068744 4.830074 19 C 6.715869 3.614394 2.371503 4.879710 4.833778 20 C 5.556727 4.080994 1.368768 3.769568 3.885909 21 C 2.813262 5.813209 2.885594 2.395096 2.683481 22 C 1.773963 6.656226 4.197728 2.868200 2.973359 23 C 1.689869 8.393708 6.621867 4.439007 4.361508 24 C 2.561718 8.531435 6.084319 4.902227 4.863767 25 C 3.993585 9.755262 7.085665 6.361593 6.299705 26 C 4.683540 10.829836 8.441378 7.309237 7.214579 27 C 6.062333 12.004928 9.454588 8.649360 8.547184 28 C 6.767856 12.214019 9.307346 9.140465 9.055342 29 C 6.317851 11.278823 8.101066 8.409464 8.352569 30 C 5.008947 10.023341 6.900312 7.025706 6.984595 31 C 8.192169 13.522307 10.550444 10.565157 10.472822 32 H 8.305379 5.813458 5.451672 5.622426 6.156340 33 H 4.992177 6.022857 5.595409 2.745504 3.461190 34 H 4.751150 2.555315 4.536014 2.442583 1.991337 35 H 8.053125 2.598281 4.542404 6.110880 5.808725 36 H 3.761275 6.102057 2.215628 3.376323 3.646474 37 H 2.422489 9.160248 7.689710 5.211204 5.089270 38 H 4.394773 10.865347 8.828334 7.153550 7.045578 39 H 6.748849 12.859976 10.481459 9.432933 9.314925 40 H 7.152690 11.636373 8.231027 9.040738 8.996801 41 H 4.962067 9.355630 5.958162 6.595524 6.586703 42 H 4.930493 6.230931 2.336093 3.303880 4.065271 43 H 3.907844 6.725404 3.893522 2.531742 3.474447 6 7 8 9 10 6 N 0.000000 7 N 2.263551 0.000000 8 N 2.189885 1.352282 0.000000 9 N 8.017421 6.943905 6.036176 0.000000 10 N 15.570190 14.371774 13.536208 7.604903 0.000000 11 C 1.359502 1.320721 2.081500 8.021445 15.533501 12 C 1.320008 2.208199 1.347753 6.800249 14.321103 13 C 3.595791 2.431462 1.441298 4.676968 12.115564 14 C 4.354445 3.396494 2.485245 3.781214 11.376914 15 C 4.508436 3.317745 2.959167 4.648620 12.064437 16 C 4.490200 3.861120 3.568830 5.575718 12.911121 17 C 5.204867 4.489008 4.561843 6.614621 13.694467 18 C 5.913135 4.718202 5.058884 6.856843 13.668105 19 C 5.884290 4.247175 4.615827 6.142611 12.903268 20 C 5.219325 3.514507 3.596447 5.046628 12.117168 21 C 5.779442 4.611199 3.774422 2.380811 9.932680 22 C 6.748931 5.847997 4.853771 1.340659 8.902499 23 C 8.466519 7.978986 6.817001 2.306314 7.773491 24 C 8.875892 8.029773 7.005689 1.341122 6.860647 25 C 10.297908 9.337640 8.368778 2.437922 5.389211 26 C 11.291034 10.501870 9.453067 3.718488 4.831692 27 C 12.610212 11.724115 10.720521 4.859763 3.508435 28 C 13.021404 11.910454 11.023168 5.061150 2.592651 29 C 12.177387 10.903321 10.114914 4.215568 3.511317 30 C 10.808514 9.582116 8.764342 2.830480 4.833055 31 C 14.425215 13.261717 12.405122 6.459308 1.162649 32 H 2.151857 2.099506 3.123817 8.972263 16.451294 33 H 2.150246 3.234783 2.134740 6.587056 14.010847 34 H 4.297549 4.213131 3.686606 5.782216 13.141601 35 H 6.755611 5.623663 6.073287 7.772600 14.323100 36 H 6.289125 4.769018 4.187912 2.556131 9.726841 37 H 9.181932 8.875340 7.661692 3.343363 7.713119 38 H 11.135226 10.560067 9.426187 4.078260 5.630445 39 H 13.405785 12.627889 11.576579 5.823509 3.489492 40 H 12.677428 11.249908 10.567316 4.853360 3.494077 41 H 10.217230 8.837865 8.125454 2.466302 5.652254 42 H 4.205603 2.495218 2.051398 4.784261 11.990571 43 H 3.979099 3.229666 2.077370 4.562541 11.826791 11 12 13 14 15 11 C 0.000000 12 C 2.088457 0.000000 13 C 3.467127 2.520382 0.000000 14 C 4.331209 3.272423 1.549100 0.000000 15 C 4.197933 3.789797 2.563925 1.567608 0.000000 16 C 4.359292 3.987298 3.594759 2.568909 1.398665 17 C 4.865112 4.992743 4.740679 3.842020 2.402044 18 C 5.270326 5.754749 5.126407 4.372845 2.805244 19 C 5.094464 5.582589 4.443670 3.856694 2.414448 20 C 4.555686 4.672264 3.167933 2.590067 1.395995 21 C 5.683086 4.650620 2.497722 1.477170 2.430247 22 C 6.841527 5.525111 3.573345 2.570400 3.619475 23 C 8.829353 7.179950 5.636244 4.736664 5.850174 24 C 9.032295 7.608860 5.684388 4.795287 5.765601 25 C 10.395460 9.033567 7.003010 6.163802 7.039588 26 C 11.501882 9.999974 8.121928 7.299670 8.250567 27 C 12.768037 11.322892 9.357377 8.558943 9.445785 28 C 13.035739 11.765457 9.617712 8.842168 9.597273 29 C 12.076956 10.963014 8.699200 7.936631 8.584317 30 C 10.733992 9.593233 7.358479 6.563257 7.254016 31 C 14.409162 13.173205 10.989905 10.236571 10.950798 32 H 1.081662 3.132520 4.454498 5.288965 4.951192 33 H 3.148755 1.080261 2.851372 3.381480 4.183785 34 H 4.495541 3.750953 3.826651 2.794635 2.179423 35 H 6.070048 6.719726 6.202507 5.456457 3.889313 36 H 5.966223 5.261960 2.903385 2.194330 2.670983 37 H 9.653218 7.895747 6.547703 5.682474 6.812160 38 H 11.472851 9.833351 8.165074 7.347388 8.390798 39 H 13.634108 12.106145 10.237508 9.447052 10.378442 40 H 12.468885 11.504815 9.151858 8.429701 8.954590 41 H 10.031591 9.052943 6.724265 5.950672 6.516518 42 H 3.743191 3.334149 1.087995 2.176597 2.831180 43 H 4.104631 2.768885 1.092930 2.152747 3.496361 16 17 18 19 20 16 C 0.000000 17 C 1.387625 0.000000 18 C 2.433546 1.397706 0.000000 19 C 2.781916 2.382444 1.379424 0.000000 20 C 2.399083 2.735342 2.385260 1.366844 0.000000 21 C 3.548614 4.683803 4.985479 4.265284 2.995684 22 C 4.494196 5.664591 6.085044 5.477538 4.290442 23 C 6.438224 7.627537 8.225698 7.781520 6.662785 24 C 6.545467 7.628214 7.995056 7.385097 6.304499 25 C 7.849939 8.842966 9.088886 8.419655 7.416343 26 C 8.972048 10.000528 10.339805 9.739720 8.728906 27 C 10.197087 11.162398 11.410194 10.767229 9.812456 28 C 10.434987 11.299397 11.376207 10.641046 9.766466 29 C 9.494082 10.295078 10.257358 9.451693 8.617808 30 C 8.168743 9.027522 9.058585 8.270200 7.368005 31 C 11.794462 12.610675 12.625821 11.871948 11.049501 32 H 5.015813 5.263316 5.522356 5.419057 5.114827 33 H 4.315121 5.463077 6.371372 6.249213 5.255892 34 H 1.083455 2.129217 3.399102 3.863833 3.399712 35 H 3.400005 2.144701 1.089376 2.175051 3.388291 36 H 3.947443 4.863622 4.854313 3.899635 2.687712 37 H 7.294969 8.489237 9.166251 8.793328 7.690977 38 H 9.016863 10.113447 10.591147 10.078535 9.026022 39 H 11.078718 12.067801 12.376055 11.775405 10.810028 40 H 9.909670 10.613241 10.434868 9.566228 8.822326 41 H 7.502981 8.294219 8.211666 7.350231 6.485712 42 H 4.062440 5.021583 5.109819 4.182255 2.926739 43 H 4.460129 5.698395 6.168072 5.493030 4.181491 21 22 23 24 25 21 C 0.000000 22 C 1.384049 0.000000 23 C 3.798056 2.429456 0.000000 24 C 3.533203 2.226457 1.401135 0.000000 25 C 4.809946 3.607087 2.553374 1.471687 0.000000 26 C 6.029846 4.734287 3.021495 2.509335 1.401771 27 C 7.227401 5.991110 4.406483 3.778731 2.422400 28 C 7.420662 6.334918 5.219899 4.268026 2.796562 29 C 6.474008 5.549416 4.970882 3.758564 2.422668 30 C 5.107971 4.164743 3.794786 2.479464 1.402336 31 C 8.800320 7.748980 6.624667 5.698007 4.226564 32 H 6.612181 7.822705 9.868423 10.026685 11.370398 33 H 4.659937 5.286394 6.627940 7.229712 8.674692 34 H 3.876747 4.599203 6.247278 6.584565 7.953951 35 H 6.015878 7.072165 9.158867 8.894516 9.925247 36 H 1.085042 2.090109 4.464286 3.872879 4.928419 37 H 4.844359 3.492216 1.081491 2.236801 2.942426 38 H 6.214785 4.851179 2.716692 2.747935 2.167247 39 H 8.163512 6.880976 5.061178 4.655233 3.406113 40 H 6.953639 6.190207 5.916238 4.626638 3.406796 41 H 4.475362 3.773418 4.067888 2.668585 2.149013 42 H 2.700436 3.899405 6.110564 5.917970 7.111096 43 H 2.771057 3.490840 5.224072 5.394433 6.707718 26 27 28 29 30 26 C 0.000000 27 C 1.386035 0.000000 28 C 2.411211 1.401712 0.000000 29 C 2.791680 2.428892 1.402197 0.000000 30 C 2.417447 2.791108 2.410772 1.385363 0.000000 31 C 3.717766 2.451242 1.430003 2.453288 3.718383 32 H 12.508356 13.758190 13.977452 12.975028 11.646309 33 H 9.527433 10.878623 11.437290 10.744976 9.375948 34 H 8.961275 10.242058 10.620730 9.793170 8.447615 35 H 11.171748 12.195096 12.107075 10.971907 9.829112 36 H 6.257238 7.328076 7.315547 6.221071 4.922439 37 H 2.889525 4.223399 5.272110 5.308798 4.318535 38 H 1.084686 2.129673 3.386516 3.876240 3.408356 39 H 2.148121 1.084455 2.158262 3.410871 3.875549 40 H 3.876273 3.410808 2.158622 1.084606 2.148084 41 H 3.396355 3.875196 3.397210 2.146668 1.084153 42 H 8.315451 9.464824 9.574250 8.553658 7.267453 43 H 7.718061 8.967668 9.325602 8.514262 7.189536 31 32 33 34 35 31 C 0.000000 32 H 15.336962 0.000000 33 H 12.855785 4.164478 0.000000 34 H 12.007323 5.225035 3.854656 0.000000 35 H 13.312401 6.176589 7.358267 4.266658 0.000000 36 H 8.632398 6.801168 5.440469 4.512471 5.830857 37 H 6.604313 10.707695 7.238121 6.994953 10.083586 38 H 4.579016 12.509109 9.257179 8.876421 11.452459 39 H 2.672812 14.643395 11.596060 11.055531 13.162081 40 H 2.675669 13.316811 11.373841 10.309436 11.090695 41 H 4.597017 10.898265 8.947343 7.896049 8.969135 42 H 10.896849 4.585167 3.833820 4.529172 6.147909 43 H 10.699700 5.131884 2.765091 4.511867 7.251408 36 37 38 39 40 36 H 0.000000 37 H 5.542715 0.000000 38 H 6.614435 2.218321 0.000000 39 H 8.330014 4.666293 2.452140 0.000000 40 H 6.542919 6.333893 4.960796 4.305510 0.000000 41 H 4.111095 4.801417 4.302194 4.959648 2.479742 42 H 2.680093 7.085561 8.488775 10.398089 8.890181 43 H 3.317317 6.054690 7.680515 9.790027 9.045069 41 42 43 41 H 0.000000 42 H 6.527256 0.000000 43 H 6.676244 1.782348 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): 0.3150511 0.0583377 0.0552083 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 2801.3845163759 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-83015.chk" B after Tr= 0.000025 -0.000014 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= 37192323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 35. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1925 43. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 35. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2777 82. Error on total polarization charges = 0.00821 SCF Done: E(RAPF) = -1753.54017657 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 0.000000437 0.000000024 0.000000064 2 9 -0.000001121 -0.000000449 0.000000523 3 9 -0.000000742 0.000000067 -0.000000201 4 8 -0.000000185 -0.000000017 -0.000000080 5 1 -0.000000137 -0.000000080 0.000000138 6 7 -0.000000909 0.000000207 -0.000000582 7 7 -0.000000994 0.000000235 -0.000000589 8 7 -0.000000642 0.000000231 -0.000000543 9 7 0.000000394 -0.000000022 0.000000086 10 7 0.000001690 -0.000000056 0.000000444 11 6 -0.000001115 0.000000277 -0.000000610 12 6 -0.000000647 0.000000229 -0.000000531 13 6 -0.000000415 0.000000226 -0.000000460 14 6 -0.000000369 0.000000085 -0.000000170 15 6 -0.000000654 -0.000000104 0.000000032 16 6 -0.000000740 -0.000000189 0.000000217 17 6 -0.000001009 -0.000000300 0.000000340 18 6 -0.000001224 -0.000000372 0.000000312 19 6 -0.000001084 -0.000000160 0.000000143 20 6 -0.000000862 -0.000000137 -0.000000069 21 6 -0.000000139 0.000000011 -0.000000045 22 6 0.000000190 0.000000071 -0.000000060 23 6 0.000000770 0.000000009 0.000000149 24 6 0.000000631 0.000000022 0.000000105 25 6 0.000000905 -0.000000031 0.000000206 26 6 0.000001238 -0.000000006 0.000000232 27 6 0.000001440 -0.000000029 0.000000318 28 6 0.000001308 -0.000000033 0.000000314 29 6 0.000000967 -0.000000023 0.000000248 30 6 0.000000775 -0.000000033 0.000000192 31 6 0.000001513 -0.000000045 0.000000380 32 1 -0.000001369 0.000000239 -0.000000677 33 1 -0.000000396 0.000000254 -0.000000493 34 1 -0.000000615 -0.000000211 0.000000239 35 1 -0.000001389 -0.000000440 0.000000450 36 1 -0.000000218 0.000000035 -0.000000116 37 1 0.000001025 0.000000008 0.000000193 38 1 0.000001347 0.000000018 0.000000259 39 1 0.000001698 -0.000000015 0.000000367 40 1 0.000000877 -0.000000053 0.000000258 41 1 0.000000517 -0.000000027 0.000000145 42 1 -0.000000531 0.000000257 -0.000000548 43 1 -0.000000218 0.000000323 -0.000000579 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001698 RMS 0.000000583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000052 RMS 0.000000013 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 54 DE= 7.05D-11 DEPred=-2.39D-12 R=-2.95D+01 Trust test=-2.95D+01 RLast= 4.88D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 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 --- 0.00065 0.00326 0.00461 0.00560 0.00880 Eigenvalues --- 0.01195 0.01499 0.01529 0.01710 0.01786 Eigenvalues --- 0.01815 0.01867 0.01933 0.02022 0.02063 Eigenvalues --- 0.02064 0.02114 0.02127 0.02132 0.02169 Eigenvalues --- 0.02171 0.02177 0.02201 0.02207 0.02244 Eigenvalues --- 0.02294 0.02335 0.02447 0.02478 0.02495 Eigenvalues --- 0.02520 0.03832 0.04481 0.04884 0.05498 Eigenvalues --- 0.05766 0.06249 0.06523 0.07192 0.07343 Eigenvalues --- 0.07728 0.08345 0.09444 0.11912 0.12742 Eigenvalues --- 0.15133 0.15670 0.15850 0.15940 0.15958 Eigenvalues --- 0.15992 0.16003 0.16006 0.16020 0.16070 Eigenvalues --- 0.16182 0.16625 0.18780 0.20728 0.22036 Eigenvalues --- 0.22682 0.22966 0.23161 0.23343 0.23711 Eigenvalues --- 0.23908 0.24206 0.24311 0.24752 0.24968 Eigenvalues --- 0.25071 0.25123 0.25392 0.25816 0.25956 Eigenvalues --- 0.27348 0.28195 0.31571 0.33050 0.34304 Eigenvalues --- 0.34446 0.34641 0.34968 0.35206 0.35320 Eigenvalues --- 0.35355 0.35376 0.35445 0.35531 0.35700 Eigenvalues --- 0.35827 0.35913 0.36292 0.36935 0.39709 Eigenvalues --- 0.40343 0.40873 0.41347 0.41704 0.42373 Eigenvalues --- 0.43118 0.43908 0.44687 0.45499 0.45650 Eigenvalues --- 0.46276 0.46537 0.46728 0.47120 0.48497 Eigenvalues --- 0.49349 0.50160 0.51516 0.51948 0.52200 Eigenvalues --- 0.53381 0.54177 0.54508 0.55629 0.56837 Eigenvalues --- 0.59850 0.66112 1.26273 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-3.66126379D-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= 6.45273123D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002587 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35230 0.00000 0.00000 0.00000 0.00000 3.35230 R2 3.19339 -0.00000 0.00000 -0.00000 -0.00000 3.19339 R3 2.54304 0.00000 0.00000 0.00000 0.00000 2.54305 R4 2.58660 0.00000 0.00000 0.00000 0.00000 2.58660 R5 1.82708 -0.00000 0.00000 -0.00000 -0.00000 1.82708 R6 2.66304 0.00000 0.00000 0.00000 0.00000 2.66304 R7 2.56909 0.00000 0.00000 0.00000 0.00000 2.56909 R8 2.49445 -0.00000 0.00000 -0.00000 -0.00000 2.49445 R9 2.55544 -0.00000 0.00000 -0.00000 -0.00000 2.55544 R10 2.49580 -0.00000 0.00000 -0.00000 -0.00000 2.49580 R11 2.54688 0.00000 0.00000 0.00000 0.00000 2.54688 R12 2.72366 0.00000 0.00000 -0.00000 -0.00000 2.72366 R13 2.53348 0.00000 0.00000 0.00000 0.00000 2.53348 R14 2.53435 -0.00000 0.00000 -0.00000 -0.00000 2.53435 R15 2.19709 0.00000 0.00000 0.00000 0.00000 2.19709 R16 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 R17 2.04140 -0.00000 0.00000 -0.00000 -0.00000 2.04140 R18 2.92738 0.00000 0.00000 0.00000 0.00000 2.92738 R19 2.05601 -0.00000 0.00000 0.00000 0.00000 2.05601 R20 2.06534 -0.00000 0.00000 -0.00000 -0.00000 2.06534 R21 2.96235 0.00000 0.00000 -0.00000 -0.00000 2.96235 R22 2.79145 0.00000 0.00000 0.00000 0.00000 2.79145 R23 2.64309 -0.00000 0.00000 -0.00000 -0.00000 2.64309 R24 2.63805 -0.00000 0.00000 -0.00000 -0.00000 2.63805 R25 2.62223 0.00000 0.00000 0.00000 0.00000 2.62223 R26 2.04743 -0.00000 0.00000 -0.00000 -0.00000 2.04743 R27 2.64128 -0.00000 0.00000 -0.00000 -0.00000 2.64128 R28 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R29 2.05862 -0.00000 0.00000 -0.00000 -0.00000 2.05862 R30 2.58296 0.00000 0.00000 -0.00000 -0.00000 2.58296 R31 2.61547 -0.00000 0.00000 -0.00000 -0.00000 2.61547 R32 2.05043 -0.00000 0.00000 -0.00000 -0.00000 2.05043 R33 2.64776 -0.00000 0.00000 -0.00000 -0.00000 2.64776 R34 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04372 R35 2.78109 -0.00000 0.00000 -0.00000 -0.00000 2.78109 R36 2.64896 -0.00000 0.00000 -0.00000 -0.00000 2.64896 R37 2.65003 -0.00000 0.00000 -0.00000 -0.00000 2.65003 R38 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R39 2.04976 -0.00000 0.00000 0.00000 0.00000 2.04976 R40 2.64885 0.00000 0.00000 0.00000 0.00000 2.64885 R41 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 R42 2.64977 0.00000 0.00000 0.00000 0.00000 2.64977 R43 2.70231 0.00000 0.00000 0.00000 0.00000 2.70231 R44 2.61796 0.00000 0.00000 0.00000 0.00000 2.61796 R45 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R46 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 A1 1.55406 0.00000 0.00000 0.00000 0.00000 1.55406 A2 1.90318 -0.00000 0.00000 -0.00000 -0.00000 1.90318 A3 1.78730 -0.00000 0.00000 -0.00000 -0.00000 1.78730 A4 1.78511 -0.00000 0.00000 0.00000 0.00000 1.78511 A5 1.91530 0.00000 0.00000 0.00000 0.00000 1.91530 A6 2.11135 -0.00000 0.00000 -0.00000 -0.00000 2.11135 A7 2.25599 -0.00000 0.00000 0.00000 0.00000 2.25599 A8 1.95899 0.00000 0.00000 -0.00000 -0.00000 1.95899 A9 2.01127 0.00000 0.00000 -0.00000 -0.00000 2.01127 A10 2.15100 -0.00000 0.00000 -0.00000 -0.00000 2.15100 A11 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 A12 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92579 A13 2.21563 0.00000 0.00000 0.00000 0.00000 2.21563 A14 2.14177 -0.00000 0.00000 -0.00000 -0.00000 2.14177 A15 1.96121 0.00000 0.00000 0.00000 0.00000 1.96121 A16 1.87759 -0.00000 0.00000 0.00000 0.00000 1.87759 A17 1.90844 -0.00000 0.00000 -0.00000 -0.00000 1.90844 A18 1.92025 -0.00000 0.00000 -0.00000 -0.00000 1.92025 A19 1.88301 -0.00000 0.00000 -0.00000 -0.00000 1.88301 A20 1.91322 0.00000 0.00000 0.00000 0.00000 1.91322 A21 1.83668 -0.00000 0.00000 -0.00000 -0.00000 1.83668 A22 1.95111 0.00000 0.00000 0.00000 0.00000 1.95111 A23 1.95709 0.00000 0.00000 -0.00000 -0.00000 1.95709 A24 1.93205 0.00000 0.00000 -0.00000 -0.00000 1.93205 A25 1.94124 -0.00000 0.00000 -0.00000 -0.00000 1.94124 A26 1.84783 0.00000 0.00000 0.00000 0.00000 1.84783 A27 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A28 2.12471 -0.00000 0.00000 0.00000 0.00000 2.12471 A29 2.06449 -0.00000 0.00000 -0.00000 -0.00000 2.06449 A30 2.07877 0.00000 0.00000 0.00000 0.00000 2.07877 A31 2.13463 -0.00000 0.00000 -0.00000 -0.00000 2.13463 A32 2.06800 0.00000 0.00000 0.00000 0.00000 2.06800 A33 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 A34 2.09014 -0.00000 0.00000 -0.00000 -0.00000 2.09014 A35 2.12551 0.00000 0.00000 0.00000 0.00000 2.12551 A36 2.06223 0.00000 0.00000 -0.00000 -0.00000 2.06223 A37 2.07059 -0.00000 0.00000 0.00000 0.00000 2.07059 A38 2.14851 0.00000 0.00000 0.00000 0.00000 2.14851 A39 2.10451 -0.00000 0.00000 -0.00000 -0.00000 2.10451 A40 2.05822 -0.00000 0.00000 -0.00000 -0.00000 2.05822 A41 2.09790 -0.00000 0.00000 -0.00000 -0.00000 2.09790 A42 2.12628 0.00000 0.00000 0.00000 0.00000 2.12628 A43 2.23152 0.00000 0.00000 -0.00000 -0.00000 2.23152 A44 2.04219 -0.00000 0.00000 0.00000 0.00000 2.04219 A45 2.00945 -0.00000 0.00000 0.00000 0.00000 2.00945 A46 1.96576 -0.00000 0.00000 -0.00000 -0.00000 1.96576 A47 2.19048 0.00000 0.00000 -0.00000 -0.00000 2.19048 A48 2.12573 0.00000 0.00000 0.00000 0.00000 2.12573 A49 1.94786 -0.00000 0.00000 -0.00000 -0.00000 1.94786 A50 2.09933 0.00000 0.00000 0.00000 0.00000 2.09933 A51 2.23596 0.00000 0.00000 -0.00000 -0.00000 2.23596 A52 1.99805 0.00000 0.00000 0.00000 0.00000 1.99805 A53 2.09594 0.00000 0.00000 0.00000 0.00000 2.09594 A54 2.18914 -0.00000 0.00000 -0.00000 -0.00000 2.18914 A55 2.12346 0.00000 0.00000 -0.00000 -0.00000 2.12346 A56 2.08089 -0.00000 0.00000 0.00000 0.00000 2.08089 A57 2.07884 0.00000 0.00000 0.00000 0.00000 2.07884 A58 2.10604 0.00000 0.00000 -0.00000 -0.00000 2.10604 A59 2.10773 0.00000 0.00000 -0.00000 -0.00000 2.10773 A60 2.06940 -0.00000 0.00000 0.00000 0.00000 2.06940 A61 2.09001 -0.00000 0.00000 -0.00000 -0.00000 2.09001 A62 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A63 2.09332 -0.00000 0.00000 -0.00000 -0.00000 2.09332 A64 2.09530 -0.00000 0.00000 0.00000 0.00000 2.09530 A65 2.09279 -0.00000 0.00000 -0.00000 -0.00000 2.09279 A66 2.09509 0.00000 0.00000 -0.00000 -0.00000 2.09509 A67 2.08961 -0.00000 0.00000 -0.00000 -0.00000 2.08961 A68 2.09299 0.00000 0.00000 0.00000 0.00000 2.09299 A69 2.10059 0.00000 0.00000 0.00000 0.00000 2.10059 A70 2.10656 0.00000 0.00000 -0.00000 -0.00000 2.10656 A71 2.07776 -0.00000 0.00000 0.00000 0.00000 2.07776 A72 2.09887 -0.00000 0.00000 0.00000 0.00000 2.09887 A73 3.14104 -0.00000 0.00000 -0.00000 -0.00000 3.14103 A74 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D1 -0.00587 -0.00000 0.00000 -0.00000 -0.00000 -0.00587 D2 3.08322 -0.00000 0.00000 -0.00000 -0.00000 3.08322 D3 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D4 3.13368 0.00000 0.00000 -0.00000 -0.00000 3.13367 D5 -2.88767 -0.00000 0.00000 -0.00000 -0.00000 -2.88767 D6 -0.78937 -0.00000 0.00000 -0.00000 -0.00000 -0.78937 D7 1.28275 0.00000 0.00000 -0.00000 -0.00000 1.28275 D8 0.00254 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0.00000 0.01030 D27 -3.08101 0.00000 0.00000 0.00000 0.00000 -3.08101 D28 -0.01048 0.00000 0.00000 -0.00000 -0.00000 -0.01049 D29 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D30 1.13830 0.00000 0.00000 -0.00000 -0.00000 1.13830 D31 -0.97254 -0.00000 0.00000 -0.00000 -0.00000 -0.97254 D32 -3.02177 -0.00000 0.00000 -0.00000 -0.00000 -3.02178 D33 -3.05331 0.00000 0.00000 -0.00000 -0.00000 -3.05331 D34 1.11904 -0.00000 0.00000 -0.00000 -0.00000 1.11904 D35 -0.93020 -0.00000 0.00000 -0.00000 -0.00000 -0.93020 D36 -0.96681 0.00000 0.00000 -0.00000 -0.00000 -0.96681 D37 -3.07764 -0.00000 0.00000 -0.00000 -0.00000 -3.07764 D38 1.15631 -0.00000 0.00000 -0.00000 -0.00000 1.15630 D39 -0.04753 0.00000 0.00000 -0.00000 -0.00000 -0.04753 D40 -3.13099 0.00000 0.00000 -0.00000 -0.00000 -3.13099 D41 1.99401 -0.00000 0.00000 -0.00000 -0.00000 1.99401 D42 -1.08944 0.00000 0.00000 -0.00000 -0.00000 -1.08945 D43 -2.18343 -0.00000 0.00000 -0.00000 -0.00000 -2.18343 D44 1.01629 -0.00000 0.00000 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-3.13865 D63 -3.11027 0.00000 0.00000 -0.00000 -0.00000 -3.11027 D64 0.09459 -0.00000 0.00000 -0.00000 -0.00000 0.09458 D65 0.09164 0.00000 0.00000 -0.00000 -0.00000 0.09164 D66 -2.98669 -0.00000 0.00000 -0.00000 -0.00000 -2.98669 D67 -0.04002 0.00000 0.00000 0.00000 0.00000 -0.04002 D68 3.03529 0.00000 0.00000 0.00000 0.00000 3.03529 D69 3.05567 0.00000 0.00000 0.00000 0.00000 3.05567 D70 -0.04259 -0.00000 0.00000 0.00000 0.00000 -0.04259 D71 0.07943 0.00000 0.00000 -0.00000 -0.00000 0.07943 D72 -3.11918 -0.00000 0.00000 -0.00001 -0.00001 -3.11919 D73 -3.07156 0.00000 0.00000 0.00000 0.00000 -3.07156 D74 0.01301 -0.00000 0.00000 -0.00000 -0.00000 0.01300 D75 0.00590 -0.00000 0.00000 0.00000 0.00000 0.00590 D76 3.13674 0.00000 0.00000 0.00000 0.00000 3.13674 D77 -3.12698 -0.00000 0.00000 0.00000 0.00000 -3.12697 D78 0.00386 0.00000 0.00000 0.00000 0.00000 0.00386 D79 -3.07756 0.00000 0.00000 0.00004 0.00004 -3.07752 D80 0.06394 0.00000 0.00000 0.00003 0.00003 0.06397 D81 0.07535 0.00000 0.00000 0.00004 0.00004 0.07539 D82 -3.06633 0.00000 0.00000 0.00004 0.00004 -3.06630 D83 -3.13895 -0.00000 0.00000 -0.00000 -0.00000 -3.13895 D84 0.00829 -0.00000 0.00000 0.00000 0.00000 0.00829 D85 0.00274 -0.00000 0.00000 0.00000 0.00000 0.00274 D86 -3.13321 0.00000 0.00000 0.00000 0.00000 -3.13320 D87 3.13923 0.00000 0.00000 0.00000 0.00000 3.13923 D88 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D89 -0.00245 -0.00000 0.00000 -0.00000 -0.00000 -0.00245 D90 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 D91 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00102 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13505 -0.00000 0.00000 -0.00000 -0.00000 3.13504 D94 -0.00463 -0.00000 0.00000 -0.00000 -0.00000 -0.00463 D95 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D96 3.14135 0.00000 0.00000 0.00000 0.00000 3.14135 D97 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D98 -0.00215 0.00000 0.00000 -0.00000 -0.00000 -0.00215 D99 0.00130 -0.00000 0.00000 0.00000 0.00000 0.00130 D100 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D101 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D102 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D103 0.00045 0.00000 0.00000 0.00000 0.00000 0.00045 D104 3.14091 0.00000 0.00000 0.00000 0.00000 3.14092 D105 -3.14043 -0.00000 0.00000 0.00000 0.00000 -3.14043 D106 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000159 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.471034D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188300 5.347830 7.722855 2 9 0 -0.344090 7.422917 1.453273 3 9 0 2.950014 10.166725 4.809993 4 8 0 2.719515 5.927455 5.037972 5 1 0 1.771454 5.742810 4.994540 6 7 0 5.179231 6.080570 1.628704 7 7 0 4.919262 8.144660 2.520675 8 7 0 4.750542 7.192477 3.465953 9 7 0 1.879730 7.719599 8.749509 10 7 0 -0.096599 9.160459 15.950384 11 6 0 5.173800 7.427109 1.441492 12 6 0 4.904915 5.972060 2.915326 13 6 0 4.413371 7.545203 4.822139 14 6 0 2.912823 7.320034 5.134174 15 6 0 2.012011 8.104092 4.118700 16 6 0 1.196085 7.402887 3.224922 17 6 0 0.435487 8.112371 2.306431 18 6 0 0.408450 9.509777 2.296056 19 6 0 1.248416 10.183511 3.158233 20 6 0 2.047293 9.496763 4.029114 21 6 0 2.560821 7.839703 6.471362 22 6 0 2.201588 7.117192 7.595871 23 6 0 1.753333 5.496161 9.349034 24 6 0 1.635888 6.839038 9.731222 25 6 0 1.266570 7.314691 11.074063 26 6 0 1.078614 6.427626 12.143056 27 6 0 0.727865 6.898031 13.398758 28 6 0 0.560142 8.274454 13.603998 29 6 0 0.748079 9.170784 12.542193 30 6 0 1.098237 8.689873 11.291056 31 6 0 0.198008 8.763482 14.898068 32 1 0 5.368854 7.893620 0.485295 33 1 0 4.809607 5.058632 3.484122 34 1 0 1.179774 6.320367 3.182972 35 1 0 -0.313656 10.013230 1.654309 36 1 0 2.573265 8.916985 6.600303 37 1 0 1.594793 4.613722 9.953840 38 1 0 1.209424 5.359460 12.007209 39 1 0 0.584714 6.206686 14.221919 40 1 0 0.618282 10.235438 12.703548 41 1 0 1.245079 9.375144 10.463874 42 1 0 4.669886 8.593161 4.962553 43 1 0 4.995822 6.929213 5.511924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072952 0.000000 3 F 5.682141 5.444922 0.000000 4 O 2.797633 4.946934 4.251649 0.000000 5 H 2.788095 4.454084 4.581930 0.966850 0.000000 6 N 6.827976 5.686805 5.637966 4.206751 4.801654 7 N 6.507157 5.418776 3.634234 4.011442 4.668788 8 N 5.299908 5.482633 3.727532 2.862970 3.648709 9 N 2.602791 7.633377 4.759592 4.206248 4.244903 10 N 9.351424 14.602963 11.593220 11.724485 11.627573 11 C 7.258935 5.517904 4.878269 4.605122 5.199709 12 C 5.557157 5.638674 5.000661 3.046898 3.767528 13 C 4.265389 5.830750 3.002322 2.352199 3.202821 14 C 3.334036 4.916004 2.865331 1.409220 1.951885 15 C 4.540704 3.622115 2.369006 2.466450 2.529944 16 C 5.043724 2.347612 3.636965 2.790142 2.493683 17 C 6.328720 1.345721 4.100126 4.177555 3.824338 18 C 7.066812 2.373096 3.634695 5.068744 4.830077 19 C 6.715875 3.614394 2.371503 4.879710 4.833779 20 C 5.556731 4.080994 1.368768 3.769568 3.885910 21 C 2.813262 5.813212 2.885593 2.395096 2.683479 22 C 1.773963 6.656235 4.197727 2.868200 2.973359 23 C 1.689869 8.393725 6.621866 4.439006 4.361511 24 C 2.561718 8.531452 6.084319 4.902227 4.863769 25 C 3.993585 9.755282 7.085665 6.361593 6.299707 26 C 4.683539 10.829874 8.441376 7.309237 7.214588 27 C 6.062332 12.004966 9.454587 8.649360 8.547192 28 C 6.767856 12.214044 9.307347 9.140465 9.055344 29 C 6.317850 11.278831 8.101071 8.409463 8.352566 30 C 5.008946 10.023346 6.900315 7.025706 6.984591 31 C 8.192169 13.522334 10.550446 10.565157 10.472825 32 H 8.305375 5.813456 5.451679 5.622426 6.156343 33 H 4.992168 6.022855 5.595412 2.745503 3.461190 34 H 4.751157 2.555315 4.536013 2.442583 1.991341 35 H 8.053135 2.598281 4.542404 6.110881 5.808727 36 H 3.761275 6.102059 2.215627 3.376323 3.646473 37 H 2.422490 9.160267 7.689709 5.211204 5.089273 38 H 4.394772 10.865396 8.828328 7.153549 7.045592 39 H 6.748848 12.860024 10.481456 9.432933 9.314937 40 H 7.152690 11.636371 8.231034 9.040738 8.996795 41 H 4.962067 9.355618 5.958169 6.595524 6.586693 42 H 4.930488 6.230929 2.336094 3.303880 4.065271 43 H 3.907834 6.725403 3.893523 2.531742 3.474447 6 7 8 9 10 6 N 0.000000 7 N 2.263551 0.000000 8 N 2.189885 1.352282 0.000000 9 N 8.017418 6.943904 6.036173 0.000000 10 N 15.570184 14.371770 13.536201 7.604904 0.000000 11 C 1.359502 1.320721 2.081500 8.021443 15.533497 12 C 1.320008 2.208199 1.347753 6.800244 14.321095 13 C 3.595791 2.431462 1.441298 4.676963 12.115557 14 C 4.354446 3.396495 2.485245 3.781214 11.376914 15 C 4.508437 3.317746 2.959168 4.648625 12.064447 16 C 4.490199 3.861119 3.568828 5.575727 12.911137 17 C 5.204866 4.489006 4.561841 6.614632 13.694490 18 C 5.913135 4.718201 5.058884 6.856855 13.668130 19 C 5.884292 4.247177 4.615828 6.142620 12.903287 20 C 5.219328 3.514510 3.596449 5.046634 12.117179 21 C 5.779443 4.611200 3.774422 2.380812 9.932680 22 C 6.748928 5.847996 4.853767 1.340659 8.902499 23 C 8.466511 7.978981 6.816993 2.306314 7.773490 24 C 8.875886 8.029769 7.005683 1.341122 6.860647 25 C 10.297901 9.337636 8.368771 2.437923 5.389211 26 C 11.291019 10.501857 9.453051 3.718487 4.831692 27 C 12.610198 11.724103 10.720506 4.859762 3.508435 28 C 13.021397 11.910450 11.023161 5.061150 2.592651 29 C 12.177388 10.903326 10.114917 4.215570 3.511317 30 C 10.808516 9.582122 8.764346 2.830481 4.833055 31 C 14.425208 13.261714 12.405115 6.459309 1.162649 32 H 2.151857 2.099506 3.123817 8.972263 16.451293 33 H 2.150246 3.234783 2.134740 6.587049 14.010836 34 H 4.297547 4.213129 3.686603 5.782224 13.141616 35 H 6.755611 5.623662 6.073286 7.772614 14.323131 36 H 6.289126 4.769020 4.187913 2.556131 9.726842 37 H 9.181924 8.875334 7.661684 3.343363 7.713116 38 H 11.135203 10.560046 9.426162 4.078257 5.630445 39 H 13.405766 12.627872 11.576559 5.823508 3.489492 40 H 12.677435 11.249919 10.567324 4.853362 3.494077 41 H 10.217240 8.837880 8.125466 2.466305 5.652254 42 H 4.205603 2.495218 2.051398 4.784256 11.990564 43 H 3.979099 3.229666 2.077370 4.562532 11.826777 11 12 13 14 15 11 C 0.000000 12 C 2.088457 0.000000 13 C 3.467127 2.520382 0.000000 14 C 4.331210 3.272423 1.549100 0.000000 15 C 4.197935 3.789797 2.563925 1.567608 0.000000 16 C 4.359292 3.987297 3.594758 2.568909 1.398665 17 C 4.865111 4.992742 4.740678 3.842020 2.402044 18 C 5.270327 5.754749 5.126406 4.372845 2.805244 19 C 5.094467 5.582590 4.443669 3.856694 2.414448 20 C 4.555689 4.672265 3.167934 2.590067 1.395995 21 C 5.683087 4.650619 2.497721 1.477170 2.430249 22 C 6.841525 5.525107 3.573341 2.570400 3.619479 23 C 8.829347 7.179941 5.636236 4.736663 5.850180 24 C 9.032291 7.608852 5.684381 4.795287 5.765608 25 C 10.395455 9.033559 7.003002 6.163802 7.039595 26 C 11.501869 9.999956 8.121910 7.299668 8.250579 27 C 12.768026 11.322876 9.357360 8.558942 9.445798 28 C 13.035735 11.765448 9.617704 8.842169 9.597282 29 C 12.076960 10.963015 8.699202 7.936633 8.584322 30 C 10.733997 9.593235 7.358483 6.563259 7.254020 31 C 14.409158 13.173197 10.989898 10.236572 10.950807 32 H 1.081662 3.132520 4.454498 5.288966 4.951195 33 H 3.148755 1.080261 2.851372 3.381479 4.183785 34 H 4.495539 3.750951 3.826649 2.794635 2.179423 35 H 6.070048 6.719725 6.202506 5.456457 3.889313 36 H 5.966225 5.261961 2.903385 2.194331 2.670984 37 H 9.653212 7.895737 6.547696 5.682474 6.812166 38 H 11.472830 9.833325 8.165047 7.347383 8.390812 39 H 13.634092 12.106124 10.237486 9.447050 10.378456 40 H 12.468896 11.504821 9.151868 8.429705 8.954592 41 H 10.031603 9.052953 6.724280 5.950676 6.516516 42 H 3.743191 3.334149 1.087995 2.176597 2.831179 43 H 4.104630 2.768885 1.092930 2.152747 3.496361 16 17 18 19 20 16 C 0.000000 17 C 1.387625 0.000000 18 C 2.433546 1.397706 0.000000 19 C 2.781916 2.382444 1.379424 0.000000 20 C 2.399083 2.735342 2.385260 1.366844 0.000000 21 C 3.548617 4.683806 4.985482 4.265286 2.995685 22 C 4.494202 5.664598 6.085052 5.477544 4.290445 23 C 6.438236 7.627551 8.225712 7.781530 6.662791 24 C 6.545479 7.628228 7.995071 7.385108 6.304506 25 C 7.849952 8.842984 9.088904 8.419668 7.416351 26 C 8.972071 10.000559 10.339836 9.739741 8.728917 27 C 10.197110 11.162430 11.410226 10.767252 9.812468 28 C 10.435002 11.299417 11.376229 10.641063 9.766476 29 C 9.494088 10.295085 10.257368 9.451702 8.617815 30 C 8.168746 9.027526 9.058591 8.270206 7.368010 31 C 11.794478 12.610697 12.625845 11.871966 11.049512 32 H 5.015813 5.263316 5.522357 5.419060 5.114831 33 H 4.315120 5.463076 6.371372 6.249214 5.255893 34 H 1.083455 2.129217 3.399102 3.863833 3.399712 35 H 3.400005 2.144701 1.089376 2.175052 3.388291 36 H 3.947444 4.863624 4.854315 3.899636 2.687713 37 H 7.294981 8.489252 9.166266 8.793338 7.690983 38 H 9.016892 10.113486 10.591185 10.078560 9.026035 39 H 11.078746 12.067840 12.376094 11.775431 10.810042 40 H 9.909670 10.613241 10.434870 9.566232 8.822330 41 H 7.502974 8.294210 8.211658 7.350228 6.485713 42 H 4.062438 5.021581 5.109817 4.182253 2.926739 43 H 4.460128 5.698394 6.168071 5.493029 4.181490 21 22 23 24 25 21 C 0.000000 22 C 1.384049 0.000000 23 C 3.798056 2.429456 0.000000 24 C 3.533203 2.226457 1.401135 0.000000 25 C 4.809946 3.607087 2.553373 1.471687 0.000000 26 C 6.029844 4.734286 3.021495 2.509334 1.401771 27 C 7.227399 5.991109 4.406483 3.778731 2.422400 28 C 7.420662 6.334918 5.219898 4.268025 2.796562 29 C 6.474010 5.549417 4.970880 3.758564 2.422668 30 C 5.107973 4.164745 3.794785 2.479463 1.402336 31 C 8.800320 7.748980 6.624666 5.698007 4.226564 32 H 6.612182 7.822705 9.868418 10.026682 11.370395 33 H 4.659935 5.286389 6.627928 7.229702 8.674682 34 H 3.876749 4.599208 6.247288 6.584576 7.953963 35 H 6.015881 7.072174 9.158883 8.894534 9.925270 36 H 1.085042 2.090109 4.464286 3.872879 4.928419 37 H 4.844359 3.492217 1.081491 2.236800 2.942425 38 H 6.214780 4.851177 2.716693 2.747934 2.167247 39 H 8.163509 6.880975 5.061178 4.655233 3.406113 40 H 6.953643 6.190208 5.916236 4.626638 3.406796 41 H 4.475367 3.773420 4.067886 2.668585 2.149013 42 H 2.700436 3.899402 6.110557 5.917964 7.111089 43 H 2.771054 3.490833 5.224058 5.394420 6.707704 26 27 28 29 30 26 C 0.000000 27 C 1.386035 0.000000 28 C 2.411211 1.401712 0.000000 29 C 2.791681 2.428892 1.402197 0.000000 30 C 2.417447 2.791108 2.410772 1.385363 0.000000 31 C 3.717766 2.451242 1.430003 2.453288 3.718383 32 H 12.508345 13.758180 13.977450 12.975034 11.646315 33 H 9.527413 10.878604 11.437279 10.744973 9.375947 34 H 8.961298 10.242080 10.620743 9.793174 8.447617 35 H 11.171785 12.195135 12.107102 10.971919 9.829120 36 H 6.257236 7.328074 7.315548 6.221075 4.922443 37 H 2.889525 4.223398 5.272107 5.308795 4.318532 38 H 1.084686 2.129673 3.386516 3.876240 3.408356 39 H 2.148121 1.084455 2.158262 3.410871 3.875549 40 H 3.876273 3.410808 2.158622 1.084606 2.148084 41 H 3.396355 3.875196 3.397210 2.146668 1.084153 42 H 8.315431 9.464806 9.574243 8.553663 7.267460 43 H 7.718032 8.967641 9.325588 8.514261 7.189538 31 32 33 34 35 31 C 0.000000 32 H 15.336960 0.000000 33 H 12.855774 4.164478 0.000000 34 H 12.007338 5.225034 3.854654 0.000000 35 H 13.312431 6.176589 7.358266 4.266659 0.000000 36 H 8.632399 6.801171 5.440469 4.512471 5.830859 37 H 6.604310 10.707689 7.238109 6.994965 10.083604 38 H 4.579017 12.509090 9.257150 8.876452 11.452506 39 H 2.672812 14.643380 11.596035 11.055559 13.162130 40 H 2.675669 13.316822 11.373844 10.309434 11.090697 41 H 4.597017 10.898278 8.947350 7.896041 8.969127 42 H 10.896842 4.585167 3.833820 4.529170 6.147907 43 H 10.699686 5.131884 2.765091 4.511866 7.251407 36 37 38 39 40 36 H 0.000000 37 H 5.542715 0.000000 38 H 6.614430 2.218324 0.000000 39 H 8.330011 4.666293 2.452141 0.000000 40 H 6.542925 6.333889 4.960796 4.305510 0.000000 41 H 4.111103 4.801413 4.302194 4.959648 2.479742 42 H 2.680094 7.085553 8.488745 10.398064 8.890195 43 H 3.317317 6.054677 7.680473 9.789991 9.045078 41 42 43 41 H 0.000000 42 H 6.527276 0.000000 43 H 6.676261 1.782348 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): 0.3150513 0.0583377 0.0552082 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 2801.3842526504 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-83015.chk" B after Tr= -0.000036 0.000020 -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= 37192323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 777. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 2160 1866. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 483. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 1716 222. Error on total polarization charges = 0.00821 SCF Done: E(RAPF) = -1753.54017657 A.U. after 6 cycles NFock= 6 Conv=0.95D-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 0.000000460 0.000000015 0.000000050 2 9 -0.000001112 -0.000000447 0.000000528 3 9 -0.000000767 0.000000033 -0.000000243 4 8 -0.000000195 0.000000034 -0.000000078 5 1 -0.000000179 -0.000000100 0.000000121 6 7 -0.000000918 0.000000254 -0.000000582 7 7 -0.000000972 0.000000255 -0.000000601 8 7 -0.000000681 0.000000238 -0.000000527 9 7 0.000000327 0.000000013 0.000000060 10 7 0.000001681 -0.000000054 0.000000438 11 6 -0.000001123 0.000000226 -0.000000615 12 6 -0.000000620 0.000000228 -0.000000544 13 6 -0.000000438 0.000000232 -0.000000463 14 6 -0.000000317 0.000000019 -0.000000153 15 6 -0.000000636 -0.000000091 0.000000020 16 6 -0.000000747 -0.000000224 0.000000198 17 6 -0.000001031 -0.000000345 0.000000350 18 6 -0.000001193 -0.000000319 0.000000311 19 6 -0.000001110 -0.000000208 0.000000121 20 6 -0.000000814 -0.000000051 0.000000017 21 6 -0.000000114 0.000000066 -0.000000110 22 6 0.000000209 -0.000000007 0.000000034 23 6 0.000000754 0.000000034 0.000000130 24 6 0.000000738 -0.000000017 0.000000141 25 6 0.000000895 -0.000000011 0.000000181 26 6 0.000001231 0.000000004 0.000000258 27 6 0.000001432 -0.000000012 0.000000312 28 6 0.000001305 -0.000000025 0.000000334 29 6 0.000000984 -0.000000049 0.000000268 30 6 0.000000772 -0.000000023 0.000000206 31 6 0.000001530 -0.000000066 0.000000340 32 1 -0.000001380 0.000000239 -0.000000671 33 1 -0.000000399 0.000000244 -0.000000489 34 1 -0.000000619 -0.000000220 0.000000236 35 1 -0.000001399 -0.000000434 0.000000460 36 1 -0.000000234 0.000000054 -0.000000117 37 1 0.000000991 0.000000014 0.000000180 38 1 0.000001330 0.000000007 0.000000254 39 1 0.000001691 -0.000000015 0.000000358 40 1 0.000000880 -0.000000051 0.000000254 41 1 0.000000520 -0.000000025 0.000000150 42 1 -0.000000528 0.000000271 -0.000000547 43 1 -0.000000207 0.000000313 -0.000000568 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001691 RMS 0.000000583 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 0.000000010 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 55 DE= -5.87D-11 DEPred=-2.47D-12 R= 2.37D+01 Trust test= 2.37D+01 RLast= 7.42D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 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 --- 0.00065 0.00326 0.00461 0.00567 0.00882 Eigenvalues --- 0.01195 0.01498 0.01530 0.01710 0.01786 Eigenvalues --- 0.01815 0.01859 0.01935 0.02021 0.02063 Eigenvalues --- 0.02064 0.02112 0.02127 0.02132 0.02167 Eigenvalues --- 0.02171 0.02176 0.02201 0.02207 0.02238 Eigenvalues --- 0.02294 0.02335 0.02448 0.02478 0.02495 Eigenvalues --- 0.02520 0.03835 0.04484 0.04883 0.05497 Eigenvalues --- 0.05765 0.06242 0.06524 0.07193 0.07344 Eigenvalues --- 0.07728 0.08345 0.09448 0.11908 0.12736 Eigenvalues --- 0.15113 0.15671 0.15851 0.15941 0.15959 Eigenvalues --- 0.15993 0.16003 0.16006 0.16020 0.16072 Eigenvalues --- 0.16179 0.16612 0.18773 0.20717 0.22035 Eigenvalues --- 0.22679 0.22966 0.23153 0.23346 0.23716 Eigenvalues --- 0.23906 0.24209 0.24320 0.24756 0.24967 Eigenvalues --- 0.25066 0.25130 0.25393 0.25815 0.25955 Eigenvalues --- 0.27351 0.28208 0.31567 0.33058 0.34305 Eigenvalues --- 0.34441 0.34638 0.34968 0.35207 0.35320 Eigenvalues --- 0.35355 0.35376 0.35445 0.35531 0.35701 Eigenvalues --- 0.35829 0.35913 0.36294 0.36942 0.39715 Eigenvalues --- 0.40347 0.40871 0.41303 0.41706 0.42373 Eigenvalues --- 0.43116 0.43940 0.44698 0.45501 0.45652 Eigenvalues --- 0.46267 0.46537 0.46732 0.47121 0.48508 Eigenvalues --- 0.49356 0.50146 0.51511 0.51936 0.52184 Eigenvalues --- 0.53373 0.54171 0.54505 0.55640 0.56842 Eigenvalues --- 0.59852 0.66116 1.26276 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-1.81692202D-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= 6.48893686D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002147 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35230 -0.00000 0.00000 -0.00000 -0.00000 3.35230 R2 3.19339 -0.00000 0.00000 0.00000 0.00000 3.19339 R3 2.54305 -0.00000 0.00000 -0.00000 -0.00000 2.54305 R4 2.58660 -0.00000 0.00000 -0.00000 -0.00000 2.58660 R5 1.82708 0.00000 0.00000 0.00000 0.00000 1.82708 R6 2.66304 -0.00000 0.00000 -0.00000 -0.00000 2.66304 R7 2.56909 -0.00000 0.00000 -0.00000 -0.00000 2.56909 R8 2.49445 -0.00000 0.00000 0.00000 0.00000 2.49445 R9 2.55544 0.00000 0.00000 0.00000 0.00000 2.55544 R10 2.49580 -0.00000 0.00000 0.00000 0.00000 2.49580 R11 2.54688 0.00000 0.00000 -0.00000 -0.00000 2.54688 R12 2.72366 0.00000 0.00000 0.00000 0.00000 2.72366 R13 2.53348 0.00000 0.00000 -0.00000 -0.00000 2.53348 R14 2.53435 -0.00000 0.00000 0.00000 0.00000 2.53435 R15 2.19709 0.00000 0.00000 0.00000 0.00000 2.19709 R16 2.04404 -0.00000 0.00000 -0.00000 -0.00000 2.04404 R17 2.04140 -0.00000 0.00000 -0.00000 -0.00000 2.04140 R18 2.92738 -0.00000 0.00000 -0.00000 -0.00000 2.92738 R19 2.05601 0.00000 0.00000 0.00000 0.00000 2.05601 R20 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R21 2.96235 -0.00000 0.00000 0.00000 0.00000 2.96235 R22 2.79145 0.00000 0.00000 -0.00000 -0.00000 2.79145 R23 2.64309 0.00000 0.00000 0.00000 0.00000 2.64309 R24 2.63805 0.00000 0.00000 0.00000 0.00000 2.63805 R25 2.62223 -0.00000 0.00000 -0.00000 -0.00000 2.62223 R26 2.04743 0.00000 0.00000 0.00000 0.00000 2.04743 R27 2.64128 0.00000 0.00000 0.00000 0.00000 2.64128 R28 2.60673 0.00000 0.00000 -0.00000 -0.00000 2.60673 R29 2.05862 0.00000 0.00000 0.00000 0.00000 2.05862 R30 2.58296 0.00000 0.00000 0.00000 0.00000 2.58296 R31 2.61547 0.00000 0.00000 0.00000 0.00000 2.61547 R32 2.05043 0.00000 0.00000 0.00000 0.00000 2.05043 R33 2.64776 -0.00000 0.00000 -0.00000 -0.00000 2.64776 R34 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04372 R35 2.78109 -0.00000 0.00000 0.00000 0.00000 2.78109 R36 2.64896 -0.00000 0.00000 0.00000 0.00000 2.64896 R37 2.65003 0.00000 0.00000 0.00000 0.00000 2.65003 R38 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R39 2.04976 -0.00000 0.00000 -0.00000 -0.00000 2.04976 R40 2.64885 -0.00000 0.00000 -0.00000 -0.00000 2.64885 R41 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 R42 2.64977 -0.00000 0.00000 -0.00000 -0.00000 2.64977 R43 2.70231 -0.00000 0.00000 -0.00000 -0.00000 2.70231 R44 2.61796 -0.00000 0.00000 -0.00000 -0.00000 2.61796 R45 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R46 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 A1 1.55406 -0.00000 0.00000 -0.00000 -0.00000 1.55406 A2 1.90318 0.00000 0.00000 0.00000 0.00000 1.90318 A3 1.78730 0.00000 0.00000 0.00000 0.00000 1.78730 A4 1.78511 -0.00000 0.00000 -0.00000 -0.00000 1.78511 A5 1.91530 0.00000 0.00000 0.00000 0.00000 1.91530 A6 2.11135 -0.00000 0.00000 0.00000 0.00000 2.11135 A7 2.25599 0.00000 0.00000 -0.00000 -0.00000 2.25599 A8 1.95899 -0.00000 0.00000 0.00000 0.00000 1.95899 A9 2.01127 0.00000 0.00000 0.00000 0.00000 2.01127 A10 2.15100 -0.00000 0.00000 0.00000 0.00000 2.15100 A11 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A12 1.92579 -0.00000 0.00000 -0.00000 -0.00000 1.92579 A13 2.21563 0.00000 0.00000 -0.00000 -0.00000 2.21563 A14 2.14177 0.00000 0.00000 0.00000 0.00000 2.14177 A15 1.96121 -0.00000 0.00000 -0.00000 -0.00000 1.96121 A16 1.87759 0.00000 0.00000 -0.00000 -0.00000 1.87759 A17 1.90844 0.00000 0.00000 0.00000 0.00000 1.90844 A18 1.92025 0.00000 0.00000 0.00000 0.00000 1.92025 A19 1.88301 0.00000 0.00000 0.00000 0.00000 1.88301 A20 1.91322 -0.00000 0.00000 0.00000 0.00000 1.91322 A21 1.83668 0.00000 0.00000 0.00000 0.00000 1.83668 A22 1.95111 -0.00000 0.00000 -0.00000 -0.00000 1.95111 A23 1.95709 0.00000 0.00000 0.00000 0.00000 1.95709 A24 1.93205 0.00000 0.00000 0.00000 0.00000 1.93205 A25 1.94124 0.00000 0.00000 0.00000 0.00000 1.94124 A26 1.84783 -0.00000 0.00000 -0.00000 -0.00000 1.84783 A27 2.09257 -0.00000 0.00000 -0.00000 -0.00000 2.09257 A28 2.12471 0.00000 0.00000 -0.00000 -0.00000 2.12471 A29 2.06449 0.00000 0.00000 0.00000 0.00000 2.06449 A30 2.07877 -0.00000 0.00000 -0.00000 -0.00000 2.07877 A31 2.13463 0.00000 0.00000 0.00000 0.00000 2.13463 A32 2.06800 0.00000 0.00000 -0.00000 -0.00000 2.06800 A33 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 A34 2.09014 0.00000 0.00000 0.00000 0.00000 2.09014 A35 2.12551 -0.00000 0.00000 -0.00000 -0.00000 2.12551 A36 2.06223 0.00000 0.00000 -0.00000 -0.00000 2.06223 A37 2.07059 -0.00000 0.00000 0.00000 0.00000 2.07059 A38 2.14851 -0.00000 0.00000 -0.00000 -0.00000 2.14851 A39 2.10451 0.00000 0.00000 0.00000 0.00000 2.10451 A40 2.05822 0.00000 0.00000 0.00000 0.00000 2.05822 A41 2.09790 0.00000 0.00000 0.00000 0.00000 2.09790 A42 2.12628 -0.00000 0.00000 -0.00000 -0.00000 2.12628 A43 2.23152 -0.00000 0.00000 0.00000 0.00000 2.23152 A44 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 A45 2.00945 0.00000 0.00000 -0.00000 -0.00000 2.00945 A46 1.96576 0.00000 0.00000 0.00000 0.00000 1.96576 A47 2.19048 -0.00000 0.00000 0.00000 0.00000 2.19048 A48 2.12573 0.00000 0.00000 -0.00000 -0.00000 2.12573 A49 1.94786 0.00000 0.00000 0.00000 0.00000 1.94786 A50 2.09933 -0.00000 0.00000 -0.00000 -0.00000 2.09933 A51 2.23596 -0.00000 0.00000 0.00000 0.00000 2.23596 A52 1.99805 -0.00000 0.00000 -0.00000 -0.00000 1.99805 A53 2.09594 0.00000 0.00000 -0.00000 -0.00000 2.09594 A54 2.18914 -0.00000 0.00000 0.00000 0.00000 2.18914 A55 2.12346 -0.00000 0.00000 0.00000 0.00000 2.12346 A56 2.08089 0.00000 0.00000 -0.00000 -0.00000 2.08089 A57 2.07884 -0.00000 0.00000 -0.00000 -0.00000 2.07884 A58 2.10604 0.00000 0.00000 0.00000 0.00000 2.10604 A59 2.10773 0.00000 0.00000 0.00000 0.00000 2.10773 A60 2.06940 -0.00000 0.00000 -0.00000 -0.00000 2.06940 A61 2.09001 0.00000 0.00000 0.00000 0.00000 2.09001 A62 2.09986 -0.00000 0.00000 -0.00000 -0.00000 2.09986 A63 2.09332 0.00000 0.00000 0.00000 0.00000 2.09332 A64 2.09530 0.00000 0.00000 -0.00000 -0.00000 2.09530 A65 2.09279 -0.00000 0.00000 0.00000 0.00000 2.09279 A66 2.09509 -0.00000 0.00000 0.00000 0.00000 2.09509 A67 2.08961 0.00000 0.00000 0.00000 0.00000 2.08961 A68 2.09299 0.00000 0.00000 -0.00000 -0.00000 2.09299 A69 2.10059 -0.00000 0.00000 -0.00000 -0.00000 2.10059 A70 2.10656 0.00000 0.00000 0.00000 0.00000 2.10656 A71 2.07776 0.00000 0.00000 -0.00000 -0.00000 2.07776 A72 2.09887 -0.00000 0.00000 -0.00000 -0.00000 2.09887 A73 3.14103 0.00000 0.00000 0.00000 0.00000 3.14104 A74 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D1 -0.00587 0.00000 0.00000 0.00000 0.00000 -0.00587 D2 3.08322 0.00000 0.00000 0.00000 0.00000 3.08322 D3 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D4 3.13367 -0.00000 0.00000 0.00000 0.00000 3.13368 D5 -2.88767 0.00000 0.00000 0.00000 0.00000 -2.88767 D6 -0.78937 0.00000 0.00000 0.00000 0.00000 -0.78937 D7 1.28275 -0.00000 0.00000 0.00000 0.00000 1.28275 D8 0.00254 0.00000 0.00000 0.00000 0.00000 0.00254 D9 3.13691 0.00000 0.00000 0.00000 0.00000 3.13691 D10 -0.00479 0.00000 0.00000 0.00000 0.00000 -0.00479 D11 3.13760 -0.00000 0.00000 -0.00000 -0.00000 3.13760 D12 -0.00371 0.00000 0.00000 0.00000 0.00000 -0.00371 D13 -3.11301 0.00000 0.00000 0.00000 0.00000 -3.11301 D14 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D15 -3.13381 -0.00000 0.00000 -0.00000 -0.00000 -3.13381 D16 0.00565 -0.00000 0.00000 -0.00000 -0.00000 0.00565 D17 -3.13670 -0.00000 0.00000 -0.00000 -0.00000 -3.13670 D18 3.11148 -0.00000 0.00000 -0.00000 -0.00000 3.11148 D19 -0.03087 -0.00000 0.00000 -0.00000 -0.00000 -0.03087 D20 1.78451 -0.00000 0.00000 -0.00000 -0.00000 1.78451 D21 -0.33168 0.00000 0.00000 -0.00000 -0.00000 -0.33168 D22 -2.40829 -0.00000 0.00000 -0.00000 -0.00000 -2.40829 D23 -1.31783 -0.00000 0.00000 0.00000 0.00000 -1.31783 D24 2.84917 0.00000 0.00000 0.00000 0.00000 2.84917 D25 0.77256 -0.00000 0.00000 0.00000 0.00000 0.77256 D26 0.01030 -0.00000 0.00000 -0.00000 -0.00000 0.01030 D27 -3.08101 -0.00000 0.00000 -0.00000 -0.00000 -3.08101 D28 -0.01049 -0.00000 0.00000 0.00000 0.00000 -0.01048 D29 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D30 1.13830 -0.00000 0.00000 0.00000 0.00000 1.13830 D31 -0.97254 0.00000 0.00000 0.00000 0.00000 -0.97254 D32 -3.02178 0.00000 0.00000 0.00000 0.00000 -3.02177 D33 -3.05331 -0.00000 0.00000 0.00000 0.00000 -3.05331 D34 1.11904 0.00000 0.00000 0.00000 0.00000 1.11904 D35 -0.93020 0.00000 0.00000 0.00000 0.00000 -0.93020 D36 -0.96681 -0.00000 0.00000 0.00000 0.00000 -0.96681 D37 -3.07764 0.00000 0.00000 0.00000 0.00000 -3.07764 D38 1.15630 0.00000 0.00000 0.00000 0.00000 1.15630 D39 -0.04753 -0.00000 0.00000 0.00000 0.00000 -0.04753 D40 -3.13099 -0.00000 0.00000 0.00000 0.00000 -3.13099 D41 1.99401 0.00000 0.00000 0.00000 0.00000 1.99401 D42 -1.08945 -0.00000 0.00000 0.00000 0.00000 -1.08944 D43 -2.18343 0.00000 0.00000 0.00000 0.00000 -2.18343 D44 1.01629 0.00000 0.00000 0.00000 0.00000 1.01629 D45 0.10671 -0.00000 0.00000 -0.00000 -0.00000 0.10671 D46 -3.02533 0.00000 0.00000 -0.00000 -0.00000 -3.02533 D47 -1.94464 -0.00000 0.00000 -0.00000 -0.00000 -1.94464 D48 1.20651 -0.00000 0.00000 -0.00000 -0.00000 1.20651 D49 2.23880 -0.00000 0.00000 -0.00000 -0.00000 2.23879 D50 -0.89325 -0.00000 0.00000 -0.00000 -0.00000 -0.89325 D51 -3.10837 -0.00000 0.00000 -0.00000 -0.00000 -3.10837 D52 -0.03198 -0.00000 0.00000 -0.00000 -0.00000 -0.03198 D53 -0.02292 -0.00000 0.00000 0.00000 0.00000 -0.02292 D54 3.05347 0.00000 0.00000 -0.00000 -0.00000 3.05347 D55 0.05954 0.00000 0.00000 0.00000 0.00000 0.05954 D56 -3.12445 0.00000 0.00000 0.00000 0.00000 -3.12445 D57 -3.02482 0.00000 0.00000 0.00000 0.00000 -3.02482 D58 0.07438 -0.00000 0.00000 0.00000 0.00000 0.07438 D59 3.14136 0.00000 0.00000 -0.00000 -0.00000 3.14136 D60 -0.05974 0.00000 0.00000 -0.00000 -0.00000 -0.05974 D61 0.06246 -0.00000 0.00000 0.00000 0.00000 0.06246 D62 -3.13865 -0.00000 0.00000 -0.00000 -0.00000 -3.13865 D63 -3.11027 -0.00000 0.00000 0.00000 0.00000 -3.11027 D64 0.09458 0.00000 0.00000 0.00000 0.00000 0.09459 D65 0.09164 -0.00000 0.00000 0.00000 0.00000 0.09164 D66 -2.98669 0.00000 0.00000 0.00000 0.00000 -2.98669 D67 -0.04002 0.00000 0.00000 -0.00000 -0.00000 -0.04002 D68 3.03529 -0.00000 0.00000 -0.00000 -0.00000 3.03529 D69 3.05567 -0.00000 0.00000 -0.00000 -0.00000 3.05567 D70 -0.04259 0.00000 0.00000 -0.00000 -0.00000 -0.04259 D71 0.07943 -0.00000 0.00000 0.00000 0.00000 0.07943 D72 -3.11919 0.00000 0.00000 0.00000 0.00000 -3.11919 D73 -3.07156 -0.00000 0.00000 -0.00000 -0.00000 -3.07156 D74 0.01300 0.00000 0.00000 0.00000 0.00000 0.01300 D75 0.00590 0.00000 0.00000 -0.00000 -0.00000 0.00590 D76 3.13674 -0.00000 0.00000 0.00000 0.00000 3.13674 D77 -3.12697 0.00000 0.00000 -0.00000 -0.00000 -3.12697 D78 0.00386 -0.00000 0.00000 -0.00000 -0.00000 0.00386 D79 -3.07752 -0.00000 0.00000 -0.00003 -0.00003 -3.07755 D80 0.06397 -0.00000 0.00000 -0.00003 -0.00003 0.06394 D81 0.07539 -0.00000 0.00000 -0.00003 -0.00003 0.07536 D82 -3.06630 -0.00000 0.00000 -0.00003 -0.00003 -3.06633 D83 -3.13895 0.00000 0.00000 -0.00000 -0.00000 -3.13895 D84 0.00829 -0.00000 0.00000 -0.00000 -0.00000 0.00829 D85 0.00274 0.00000 0.00000 -0.00000 -0.00000 0.00274 D86 -3.13320 -0.00000 0.00000 -0.00000 -0.00000 -3.13321 D87 3.13923 -0.00000 0.00000 0.00000 0.00000 3.13923 D88 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D89 -0.00245 0.00000 0.00000 0.00000 0.00000 -0.00245 D90 3.14026 -0.00000 0.00000 0.00000 0.00000 3.14026 D91 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13504 0.00000 0.00000 0.00000 0.00000 3.13505 D94 -0.00463 0.00000 0.00000 0.00000 0.00000 -0.00463 D95 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D96 3.14135 -0.00000 0.00000 -0.00000 -0.00000 3.14135 D97 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D98 -0.00215 -0.00000 0.00000 0.00000 0.00000 -0.00215 D99 0.00130 0.00000 0.00000 -0.00000 -0.00000 0.00130 D100 -3.14099 -0.00000 0.00000 -0.00000 -0.00000 -3.14099 D101 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D102 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D103 0.00045 -0.00000 0.00000 -0.00000 -0.00000 0.00045 D104 3.14092 -0.00000 0.00000 -0.00000 -0.00000 3.14091 D105 -3.14043 -0.00000 0.00000 -0.00000 -0.00000 -3.14043 D106 0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.654586D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188313 5.347829 7.722858 2 9 0 -0.344097 7.422901 1.453286 3 9 0 2.950010 10.166725 4.809991 4 8 0 2.719528 5.927454 5.037975 5 1 0 1.771468 5.742805 4.994544 6 7 0 5.179230 6.080580 1.628697 7 7 0 4.919256 8.144668 2.520670 8 7 0 4.750544 7.192485 3.465948 9 7 0 1.879736 7.719598 8.749509 10 7 0 -0.096610 9.160464 15.950378 11 6 0 5.173793 7.427119 1.441485 12 6 0 4.904920 5.972068 2.915320 13 6 0 4.413376 7.545208 4.822135 14 6 0 2.912830 7.320034 5.134175 15 6 0 2.012012 8.104088 4.118704 16 6 0 1.196085 7.402878 3.224930 17 6 0 0.435481 8.112359 2.306441 18 6 0 0.408438 9.509765 2.296065 19 6 0 1.248404 10.183503 3.158238 20 6 0 2.047287 9.496759 4.029117 21 6 0 2.560829 7.839703 6.471363 22 6 0 2.201598 7.117191 7.595873 23 6 0 1.753342 5.496160 9.349036 24 6 0 1.635893 6.839037 9.731223 25 6 0 1.266571 7.314691 11.074062 26 6 0 1.078577 6.427624 12.143047 27 6 0 0.727825 6.898030 13.398748 28 6 0 0.560137 8.274456 13.603995 29 6 0 0.748112 9.170788 12.542199 30 6 0 1.098272 8.689876 11.291062 31 6 0 0.197999 8.763485 14.898064 32 1 0 5.368841 7.893631 0.485288 33 1 0 4.809618 5.058640 3.484117 34 1 0 1.179778 6.320358 3.182980 35 1 0 -0.313673 10.013214 1.654322 36 1 0 2.573271 8.916984 6.600304 37 1 0 1.594804 4.613721 9.953842 38 1 0 1.209356 5.359455 12.007195 39 1 0 0.584644 6.206683 14.221902 40 1 0 0.618342 10.235445 12.703559 41 1 0 1.245143 9.375149 10.463887 42 1 0 4.669887 8.593168 4.962549 43 1 0 4.995832 6.929221 5.511918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072945 0.000000 3 F 5.682142 5.444922 0.000000 4 O 2.797633 4.946934 4.251649 0.000000 5 H 2.788093 4.454081 4.581930 0.966850 0.000000 6 N 6.827980 5.686804 5.637964 4.206752 4.801652 7 N 6.507160 5.418777 3.634231 4.011443 4.668787 8 N 5.299912 5.482633 3.727530 2.862970 3.648709 9 N 2.602791 7.633370 4.759592 4.206248 4.244903 10 N 9.351425 14.602947 11.593217 11.724485 11.627571 11 C 7.258938 5.517904 4.878266 4.605122 5.199707 12 C 5.557162 5.638674 5.000659 3.046899 3.767527 13 C 4.265393 5.830751 3.002322 2.352199 3.202821 14 C 3.334036 4.916004 2.865331 1.409220 1.951885 15 C 4.540701 3.622115 2.369006 2.466450 2.529943 16 C 5.043719 2.347612 3.636965 2.790142 2.493681 17 C 6.328714 1.345721 4.100126 4.177554 3.824336 18 C 7.066806 2.373096 3.634695 5.068744 4.830075 19 C 6.715871 3.614394 2.371503 4.879710 4.833778 20 C 5.556728 4.080994 1.368768 3.769568 3.885910 21 C 2.813262 5.813210 2.885594 2.395096 2.683480 22 C 1.773963 6.656230 4.197727 2.868200 2.973359 23 C 1.689869 8.393714 6.621866 4.439006 4.361509 24 C 2.561718 8.531441 6.084319 4.902227 4.863767 25 C 3.993585 9.755270 7.085665 6.361593 6.299705 26 C 4.683540 10.829846 8.441378 7.309237 7.214581 27 C 6.062333 12.004939 9.454588 8.649360 8.547186 28 C 6.767856 12.214029 9.307346 9.140465 9.055343 29 C 6.317851 11.278830 8.101067 8.409464 8.352570 30 C 5.008947 10.023347 6.900312 7.025706 6.984595 31 C 8.192169 13.522318 10.550444 10.565157 10.472823 32 H 8.305377 5.813456 5.451675 5.622426 6.156341 33 H 4.992174 6.022855 5.595410 2.745503 3.461189 34 H 4.751153 2.555315 4.536013 2.442583 1.991339 35 H 8.053129 2.598281 4.542404 6.110880 5.808725 36 H 3.761275 6.102058 2.215627 3.376323 3.646474 37 H 2.422489 9.160255 7.689709 5.211204 5.089271 38 H 4.394773 10.865358 8.828333 7.153549 7.045580 39 H 6.748849 12.859988 10.481458 9.432933 9.314928 40 H 7.152690 11.636380 8.231028 9.040739 8.996801 41 H 4.962067 9.355634 5.958163 6.595524 6.586703 42 H 4.930491 6.230930 2.336094 3.303880 4.065271 43 H 3.907841 6.725403 3.893523 2.531742 3.474447 6 7 8 9 10 6 N 0.000000 7 N 2.263551 0.000000 8 N 2.189885 1.352282 0.000000 9 N 8.017419 6.943905 6.036175 0.000000 10 N 15.570187 14.371772 13.536205 7.604903 0.000000 11 C 1.359502 1.320721 2.081500 8.021444 15.533499 12 C 1.320008 2.208199 1.347753 6.800247 14.321100 13 C 3.595791 2.431462 1.441298 4.676967 12.115561 14 C 4.354445 3.396495 2.485245 3.781214 11.376914 15 C 4.508436 3.317745 2.959167 4.648622 12.064441 16 C 4.490198 3.861119 3.568829 5.575721 12.911127 17 C 5.204865 4.489007 4.561841 6.614625 13.694476 18 C 5.913134 4.718201 5.058884 6.856848 13.668115 19 C 5.884290 4.247175 4.615827 6.142615 12.903275 20 C 5.219326 3.514508 3.596448 5.046630 12.117172 21 C 5.779442 4.611200 3.774422 2.380812 9.932680 22 C 6.748929 5.847997 4.853769 1.340659 8.902499 23 C 8.466516 7.978985 6.816998 2.306314 7.773491 24 C 8.875890 8.029771 7.005687 1.341122 6.860647 25 C 10.297905 9.337638 8.368775 2.437922 5.389211 26 C 11.291030 10.501867 9.453064 3.718488 4.831692 27 C 12.610208 11.724112 10.720517 4.859763 3.508435 28 C 13.021401 11.910452 11.023165 5.061150 2.592651 29 C 12.177386 10.903321 10.114913 4.215568 3.511317 30 C 10.808513 9.582117 8.764342 2.830480 4.833055 31 C 14.425212 13.261715 12.405119 6.459308 1.162649 32 H 2.151857 2.099506 3.123817 8.972263 16.451293 33 H 2.150246 3.234783 2.134740 6.587053 14.010843 34 H 4.297547 4.213130 3.686604 5.782220 13.141607 35 H 6.755610 5.623662 6.073286 7.772606 14.323112 36 H 6.289125 4.769019 4.187912 2.556131 9.726841 37 H 9.181929 8.875337 7.661689 3.343363 7.713119 38 H 11.135221 10.560063 9.426182 4.078259 5.630445 39 H 13.405780 12.627886 11.576575 5.823509 3.489492 40 H 12.677428 11.249909 10.567316 4.853360 3.494077 41 H 10.217231 8.837867 8.125454 2.466302 5.652254 42 H 4.205603 2.495218 2.051398 4.784259 11.990568 43 H 3.979099 3.229666 2.077370 4.562538 11.826786 11 12 13 14 15 11 C 0.000000 12 C 2.088457 0.000000 13 C 3.467127 2.520382 0.000000 14 C 4.331209 3.272423 1.549100 0.000000 15 C 4.197934 3.789797 2.563925 1.567608 0.000000 16 C 4.359291 3.987297 3.594758 2.568909 1.398665 17 C 4.865111 4.992741 4.740678 3.842020 2.402044 18 C 5.270325 5.754748 5.126407 4.372845 2.805244 19 C 5.094465 5.582589 4.443669 3.856694 2.414448 20 C 4.555687 4.672264 3.167934 2.590067 1.395995 21 C 5.683087 4.650619 2.497721 1.477170 2.430248 22 C 6.841526 5.525109 3.573344 2.570400 3.619477 23 C 8.829351 7.179946 5.636241 4.736664 5.850177 24 C 9.032293 7.608857 5.684385 4.795287 5.765604 25 C 10.395458 9.033564 7.003007 6.163802 7.039590 26 C 11.501878 9.999969 8.121923 7.299670 8.250571 27 C 12.768034 11.322888 9.357373 8.558943 9.445789 28 C 13.035737 11.765454 9.617709 8.842168 9.597276 29 C 12.076956 10.963013 8.699199 7.936631 8.584320 30 C 10.733992 9.593232 7.358478 6.563258 7.254019 31 C 14.409160 13.173202 10.989902 10.236571 10.950801 32 H 1.081662 3.132520 4.454498 5.288966 4.951193 33 H 3.148755 1.080261 2.851372 3.381479 4.183785 34 H 4.495540 3.750951 3.826650 2.794635 2.179423 35 H 6.070047 6.719724 6.202507 5.456457 3.889313 36 H 5.966224 5.261960 2.903385 2.194330 2.670983 37 H 9.653216 7.895743 6.547700 5.682474 6.812162 38 H 11.472846 9.833345 8.165069 7.347387 8.390801 39 H 13.634104 12.106140 10.237503 9.447052 10.378446 40 H 12.468886 11.504814 9.151858 8.429702 8.954593 41 H 10.031592 9.052943 6.724266 5.950673 6.516520 42 H 3.743191 3.334149 1.087995 2.176597 2.831179 43 H 4.104631 2.768885 1.092930 2.152747 3.496361 16 17 18 19 20 16 C 0.000000 17 C 1.387625 0.000000 18 C 2.433546 1.397706 0.000000 19 C 2.781916 2.382444 1.379424 0.000000 20 C 2.399083 2.735342 2.385260 1.366844 0.000000 21 C 3.548615 4.683804 4.985480 4.265285 2.995684 22 C 4.494199 5.664594 6.085047 5.477540 4.290443 23 C 6.438229 7.627542 8.225703 7.781524 6.662787 24 C 6.545472 7.628219 7.995061 7.385101 6.304502 25 C 7.849944 8.842973 9.088893 8.419660 7.416346 26 C 8.972054 10.000537 10.339814 9.739726 8.728909 27 C 10.197094 11.162408 11.410203 10.767236 9.812459 28 C 10.434993 11.299405 11.376216 10.641053 9.766470 29 C 9.494087 10.295084 10.257365 9.451698 8.617811 30 C 8.168747 9.027527 9.058591 8.270205 7.368008 31 C 11.794469 12.610684 12.625831 11.871954 11.049505 32 H 5.015812 5.263315 5.522355 5.419058 5.114828 33 H 4.315119 5.463076 6.371371 6.249213 5.255892 34 H 1.083455 2.129217 3.399102 3.863833 3.399712 35 H 3.400005 2.144701 1.089376 2.175051 3.388291 36 H 3.947444 4.863623 4.854314 3.899635 2.687713 37 H 7.294973 8.489242 9.166256 8.793332 7.690979 38 H 9.016869 10.113456 10.591156 10.078541 9.026025 39 H 11.078725 12.067811 12.376065 11.775412 10.810032 40 H 9.909674 10.613247 10.434875 9.566233 8.822329 41 H 7.502984 8.294222 8.211670 7.350235 6.485714 42 H 4.062439 5.021582 5.109818 4.182254 2.926739 43 H 4.460128 5.698394 6.168071 5.493029 4.181490 21 22 23 24 25 21 C 0.000000 22 C 1.384049 0.000000 23 C 3.798056 2.429456 0.000000 24 C 3.533203 2.226457 1.401135 0.000000 25 C 4.809946 3.607087 2.553373 1.471687 0.000000 26 C 6.029846 4.734287 3.021495 2.509334 1.401771 27 C 7.227400 5.991110 4.406483 3.778731 2.422400 28 C 7.420662 6.334918 5.219899 4.268026 2.796562 29 C 6.474008 5.549416 4.970882 3.758564 2.422668 30 C 5.107971 4.164744 3.794786 2.479463 1.402336 31 C 8.800320 7.748980 6.624667 5.698007 4.226564 32 H 6.612181 7.822705 9.868421 10.026684 11.370397 33 H 4.659936 5.286392 6.627935 7.229708 8.674688 34 H 3.876748 4.599205 6.247282 6.584570 7.953956 35 H 6.015879 7.072169 9.158873 8.894523 9.925256 36 H 1.085042 2.090109 4.464286 3.872879 4.928419 37 H 4.844359 3.492216 1.081491 2.236801 2.942426 38 H 6.214784 4.851179 2.716692 2.747935 2.167247 39 H 8.163511 6.880976 5.061178 4.655233 3.406113 40 H 6.953640 6.190207 5.916237 4.626638 3.406796 41 H 4.475363 3.773418 4.067888 2.668585 2.149013 42 H 2.700436 3.899404 6.110561 5.917968 7.111094 43 H 2.771056 3.490837 5.224067 5.394428 6.707713 26 27 28 29 30 26 C 0.000000 27 C 1.386035 0.000000 28 C 2.411211 1.401712 0.000000 29 C 2.791680 2.428892 1.402197 0.000000 30 C 2.417447 2.791108 2.410772 1.385363 0.000000 31 C 3.717766 2.451242 1.430003 2.453288 3.718383 32 H 12.508353 13.758187 13.977452 12.975029 11.646310 33 H 9.527427 10.878617 11.437286 10.744973 9.375946 34 H 8.961281 10.242065 10.620735 9.793175 8.447619 35 H 11.171759 12.195107 12.107085 10.971916 9.829119 36 H 6.257238 7.328075 7.315548 6.221072 4.922440 37 H 2.889525 4.223399 5.272109 5.308798 4.318534 38 H 1.084686 2.129673 3.386516 3.876240 3.408356 39 H 2.148121 1.084455 2.158262 3.410871 3.875549 40 H 3.876273 3.410808 2.158622 1.084606 2.148084 41 H 3.396355 3.875196 3.397210 2.146668 1.084153 42 H 8.315446 9.464819 9.574247 8.553657 7.267453 43 H 7.718054 8.967661 9.325597 8.514258 7.189533 31 32 33 34 35 31 C 0.000000 32 H 15.336961 0.000000 33 H 12.855781 4.164478 0.000000 34 H 12.007329 5.225034 3.854654 0.000000 35 H 13.312413 6.176589 7.358265 4.266659 0.000000 36 H 8.632398 6.801169 5.440469 4.512471 5.830858 37 H 6.604312 10.707692 7.238116 6.994958 10.083593 38 H 4.579016 12.509105 9.257172 8.876428 11.452470 39 H 2.672812 14.643392 11.596053 11.055538 13.162094 40 H 2.675669 13.316812 11.373839 10.309440 11.090703 41 H 4.597017 10.898267 8.947342 7.896052 8.969140 42 H 10.896846 4.585167 3.833820 4.529171 6.147908 43 H 10.699694 5.131884 2.765091 4.511866 7.251407 36 37 38 39 40 36 H 0.000000 37 H 5.542715 0.000000 38 H 6.614434 2.218321 0.000000 39 H 8.330013 4.666293 2.452140 0.000000 40 H 6.542920 6.333893 4.960796 4.305510 0.000000 41 H 4.111096 4.801416 4.302194 4.959648 2.479742 42 H 2.680093 7.085558 8.488769 10.398084 8.890182 43 H 3.317317 6.054685 7.680507 9.790019 9.045067 41 42 43 41 H 0.000000 42 H 6.527257 0.000000 43 H 6.676243 1.782348 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): 0.3150512 0.0583377 0.0552083 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 2801.3844393527 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-83015.chk" B after Tr= 0.000031 -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= 37192323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 35. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2940 552. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 35. Iteration 1 A^-1*A deviation from orthogonality is 3.48D-15 for 2842 2597. Error on total polarization charges = 0.00821 SCF Done: E(RAPF) = -1753.54017657 A.U. after 5 cycles NFock= 5 Conv=0.39D-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 0.000000431 0.000000011 0.000000064 2 9 -0.000001105 -0.000000434 0.000000539 3 9 -0.000000736 0.000000068 -0.000000203 4 8 -0.000000173 0.000000005 -0.000000073 5 1 -0.000000165 -0.000000092 0.000000132 6 7 -0.000000911 0.000000237 -0.000000596 7 7 -0.000000990 0.000000214 -0.000000588 8 7 -0.000000663 0.000000238 -0.000000510 9 7 0.000000395 0.000000016 0.000000059 10 7 0.000001686 -0.000000057 0.000000440 11 6 -0.000001113 0.000000254 -0.000000623 12 6 -0.000000633 0.000000254 -0.000000542 13 6 -0.000000427 0.000000213 -0.000000475 14 6 -0.000000323 0.000000088 -0.000000179 15 6 -0.000000641 -0.000000117 0.000000046 16 6 -0.000000762 -0.000000201 0.000000189 17 6 -0.000001023 -0.000000324 0.000000332 18 6 -0.000001195 -0.000000332 0.000000336 19 6 -0.000001102 -0.000000220 0.000000127 20 6 -0.000000877 -0.000000082 -0.000000084 21 6 -0.000000132 0.000000018 -0.000000078 22 6 0.000000191 0.000000043 0.000000006 23 6 0.000000786 0.000000002 0.000000138 24 6 0.000000632 -0.000000004 0.000000112 25 6 0.000000908 -0.000000008 0.000000200 26 6 0.000001235 -0.000000016 0.000000257 27 6 0.000001437 0.000000005 0.000000331 28 6 0.000001303 -0.000000036 0.000000337 29 6 0.000000964 -0.000000042 0.000000266 30 6 0.000000776 -0.000000019 0.000000193 31 6 0.000001526 -0.000000060 0.000000341 32 1 -0.000001373 0.000000239 -0.000000675 33 1 -0.000000400 0.000000242 -0.000000482 34 1 -0.000000616 -0.000000207 0.000000243 35 1 -0.000001390 -0.000000443 0.000000458 36 1 -0.000000226 0.000000050 -0.000000122 37 1 0.000001012 0.000000002 0.000000195 38 1 0.000001344 0.000000008 0.000000254 39 1 0.000001698 -0.000000015 0.000000357 40 1 0.000000877 -0.000000053 0.000000252 41 1 0.000000515 -0.000000027 0.000000143 42 1 -0.000000529 0.000000263 -0.000000543 43 1 -0.000000213 0.000000319 -0.000000572 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001698 RMS 0.000000583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000039 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 56 DE= -4.23D-11 DEPred=-1.65D-12 R= 2.56D+01 Trust test= 2.56D+01 RLast= 6.49D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 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 --- 0.00064 0.00325 0.00461 0.00566 0.00881 Eigenvalues --- 0.01196 0.01500 0.01530 0.01710 0.01786 Eigenvalues --- 0.01815 0.01866 0.01936 0.02022 0.02063 Eigenvalues --- 0.02064 0.02112 0.02127 0.02132 0.02168 Eigenvalues --- 0.02171 0.02177 0.02201 0.02207 0.02244 Eigenvalues --- 0.02294 0.02335 0.02449 0.02478 0.02496 Eigenvalues --- 0.02521 0.03841 0.04479 0.04882 0.05497 Eigenvalues --- 0.05765 0.06250 0.06523 0.07202 0.07345 Eigenvalues --- 0.07726 0.08346 0.09445 0.11922 0.12739 Eigenvalues --- 0.15126 0.15673 0.15850 0.15940 0.15959 Eigenvalues --- 0.15993 0.16003 0.16006 0.16020 0.16070 Eigenvalues --- 0.16182 0.16638 0.18784 0.20735 0.22035 Eigenvalues --- 0.22679 0.22965 0.23147 0.23342 0.23712 Eigenvalues --- 0.23907 0.24211 0.24322 0.24754 0.24969 Eigenvalues --- 0.25065 0.25127 0.25394 0.25815 0.25957 Eigenvalues --- 0.27352 0.28212 0.31565 0.33063 0.34306 Eigenvalues --- 0.34442 0.34641 0.34968 0.35208 0.35320 Eigenvalues --- 0.35355 0.35377 0.35445 0.35531 0.35704 Eigenvalues --- 0.35828 0.35913 0.36295 0.36943 0.39716 Eigenvalues --- 0.40347 0.40896 0.41320 0.41715 0.42373 Eigenvalues --- 0.43113 0.43920 0.44692 0.45502 0.45657 Eigenvalues --- 0.46268 0.46538 0.46730 0.47128 0.48497 Eigenvalues --- 0.49357 0.50145 0.51513 0.51955 0.52202 Eigenvalues --- 0.53365 0.54173 0.54508 0.55648 0.56848 Eigenvalues --- 0.59851 0.66120 1.26278 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-1.52834232D-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= 6.43196970D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002136 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35230 0.00000 0.00000 0.00000 0.00000 3.35230 R2 3.19339 -0.00000 0.00000 -0.00000 -0.00000 3.19339 R3 2.54305 -0.00000 0.00000 -0.00000 -0.00000 2.54304 R4 2.58660 0.00000 0.00000 0.00000 0.00000 2.58660 R5 1.82708 -0.00000 0.00000 0.00000 0.00000 1.82708 R6 2.66304 0.00000 0.00000 0.00000 0.00000 2.66304 R7 2.56909 0.00000 0.00000 0.00000 0.00000 2.56909 R8 2.49445 0.00000 0.00000 -0.00000 -0.00000 2.49445 R9 2.55544 -0.00000 0.00000 -0.00000 -0.00000 2.55544 R10 2.49580 -0.00000 0.00000 -0.00000 -0.00000 2.49580 R11 2.54688 -0.00000 0.00000 0.00000 0.00000 2.54688 R12 2.72366 -0.00000 0.00000 -0.00000 -0.00000 2.72366 R13 2.53348 -0.00000 0.00000 0.00000 0.00000 2.53348 R14 2.53435 0.00000 0.00000 -0.00000 -0.00000 2.53435 R15 2.19709 0.00000 0.00000 0.00000 0.00000 2.19709 R16 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 R17 2.04140 0.00000 0.00000 0.00000 0.00000 2.04140 R18 2.92738 -0.00000 0.00000 0.00000 0.00000 2.92738 R19 2.05601 0.00000 0.00000 0.00000 0.00000 2.05601 R20 2.06534 -0.00000 0.00000 -0.00000 -0.00000 2.06534 R21 2.96235 0.00000 0.00000 -0.00000 -0.00000 2.96235 R22 2.79145 0.00000 0.00000 0.00000 0.00000 2.79145 R23 2.64309 0.00000 0.00000 -0.00000 -0.00000 2.64309 R24 2.63805 0.00000 0.00000 0.00000 0.00000 2.63805 R25 2.62223 -0.00000 0.00000 0.00000 0.00000 2.62223 R26 2.04743 -0.00000 0.00000 -0.00000 -0.00000 2.04743 R27 2.64128 -0.00000 0.00000 -0.00000 -0.00000 2.64128 R28 2.60673 -0.00000 0.00000 0.00000 0.00000 2.60673 R29 2.05862 -0.00000 0.00000 -0.00000 -0.00000 2.05862 R30 2.58296 -0.00000 0.00000 -0.00000 -0.00000 2.58296 R31 2.61547 0.00000 0.00000 -0.00000 -0.00000 2.61547 R32 2.05043 0.00000 0.00000 0.00000 0.00000 2.05043 R33 2.64776 0.00000 0.00000 -0.00000 -0.00000 2.64776 R34 2.04372 0.00000 0.00000 -0.00000 -0.00000 2.04372 R35 2.78109 0.00000 0.00000 -0.00000 -0.00000 2.78109 R36 2.64896 0.00000 0.00000 -0.00000 -0.00000 2.64896 R37 2.65003 0.00000 0.00000 -0.00000 -0.00000 2.65003 R38 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R39 2.04976 -0.00000 0.00000 0.00000 0.00000 2.04976 R40 2.64885 -0.00000 0.00000 -0.00000 -0.00000 2.64885 R41 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 R42 2.64977 -0.00000 0.00000 0.00000 0.00000 2.64977 R43 2.70231 -0.00000 0.00000 -0.00000 -0.00000 2.70231 R44 2.61796 0.00000 0.00000 0.00000 0.00000 2.61796 R45 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R46 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 A1 1.55406 0.00000 0.00000 -0.00000 -0.00000 1.55406 A2 1.90318 -0.00000 0.00000 -0.00000 -0.00000 1.90318 A3 1.78730 -0.00000 0.00000 -0.00000 -0.00000 1.78730 A4 1.78511 0.00000 0.00000 0.00000 0.00000 1.78511 A5 1.91530 -0.00000 0.00000 -0.00000 -0.00000 1.91530 A6 2.11135 0.00000 0.00000 0.00000 0.00000 2.11135 A7 2.25599 0.00000 0.00000 0.00000 0.00000 2.25599 A8 1.95899 0.00000 0.00000 -0.00000 -0.00000 1.95899 A9 2.01127 -0.00000 0.00000 -0.00000 -0.00000 2.01127 A10 2.15100 0.00000 0.00000 -0.00000 -0.00000 2.15100 A11 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 A12 1.92579 0.00000 0.00000 0.00000 0.00000 1.92579 A13 2.21563 0.00000 0.00000 0.00000 0.00000 2.21563 A14 2.14177 -0.00000 0.00000 -0.00000 -0.00000 2.14177 A15 1.96121 0.00000 0.00000 0.00000 0.00000 1.96121 A16 1.87759 0.00000 0.00000 0.00000 0.00000 1.87759 A17 1.90844 -0.00000 0.00000 -0.00000 -0.00000 1.90844 A18 1.92025 -0.00000 0.00000 -0.00000 -0.00000 1.92025 A19 1.88301 -0.00000 0.00000 -0.00000 -0.00000 1.88301 A20 1.91322 0.00000 0.00000 -0.00000 -0.00000 1.91322 A21 1.83668 -0.00000 0.00000 -0.00000 -0.00000 1.83668 A22 1.95111 0.00000 0.00000 0.00000 0.00000 1.95111 A23 1.95709 -0.00000 0.00000 -0.00000 -0.00000 1.95709 A24 1.93205 0.00000 0.00000 0.00000 0.00000 1.93205 A25 1.94124 0.00000 0.00000 -0.00000 -0.00000 1.94124 A26 1.84783 -0.00000 0.00000 0.00000 0.00000 1.84783 A27 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A28 2.12471 -0.00000 0.00000 0.00000 0.00000 2.12471 A29 2.06449 -0.00000 0.00000 -0.00000 -0.00000 2.06449 A30 2.07877 0.00000 0.00000 0.00000 0.00000 2.07877 A31 2.13463 -0.00000 0.00000 -0.00000 -0.00000 2.13463 A32 2.06800 0.00000 0.00000 0.00000 0.00000 2.06800 A33 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 A34 2.09014 -0.00000 0.00000 -0.00000 -0.00000 2.09014 A35 2.12551 0.00000 0.00000 0.00000 0.00000 2.12551 A36 2.06223 0.00000 0.00000 0.00000 0.00000 2.06223 A37 2.07059 -0.00000 0.00000 -0.00000 -0.00000 2.07059 A38 2.14851 0.00000 0.00000 0.00000 0.00000 2.14851 A39 2.10451 -0.00000 0.00000 -0.00000 -0.00000 2.10451 A40 2.05822 -0.00000 0.00000 -0.00000 -0.00000 2.05822 A41 2.09790 -0.00000 0.00000 -0.00000 -0.00000 2.09790 A42 2.12628 0.00000 0.00000 0.00000 0.00000 2.12628 A43 2.23152 0.00000 0.00000 -0.00000 -0.00000 2.23152 A44 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 A45 2.00945 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2.09332 A64 2.09530 0.00000 0.00000 0.00000 0.00000 2.09530 A65 2.09279 -0.00000 0.00000 -0.00000 -0.00000 2.09279 A66 2.09509 -0.00000 0.00000 -0.00000 -0.00000 2.09509 A67 2.08961 0.00000 0.00000 -0.00000 -0.00000 2.08961 A68 2.09299 0.00000 0.00000 0.00000 0.00000 2.09299 A69 2.10059 -0.00000 0.00000 0.00000 0.00000 2.10059 A70 2.10656 -0.00000 0.00000 -0.00000 -0.00000 2.10656 A71 2.07776 -0.00000 0.00000 0.00000 0.00000 2.07776 A72 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A73 3.14104 -0.00000 0.00000 -0.00000 -0.00000 3.14103 A74 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D1 -0.00587 -0.00000 0.00000 -0.00000 -0.00000 -0.00587 D2 3.08322 -0.00000 0.00000 -0.00000 -0.00000 3.08322 D3 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D4 3.13368 0.00000 0.00000 -0.00000 -0.00000 3.13367 D5 -2.88767 -0.00000 0.00000 -0.00000 -0.00000 -2.88767 D6 -0.78937 0.00000 0.00000 -0.00000 -0.00000 -0.78937 D7 1.28275 -0.00000 0.00000 -0.00000 -0.00000 1.28275 D8 0.00254 -0.00000 0.00000 -0.00000 -0.00000 0.00254 D9 3.13691 -0.00000 0.00000 -0.00000 -0.00000 3.13691 D10 -0.00479 -0.00000 0.00000 -0.00000 -0.00000 -0.00479 D11 3.13760 0.00000 0.00000 0.00000 0.00000 3.13760 D12 -0.00371 -0.00000 0.00000 -0.00000 -0.00000 -0.00371 D13 -3.11301 -0.00000 0.00000 -0.00000 -0.00000 -3.11301 D14 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D15 -3.13381 0.00000 0.00000 0.00000 0.00000 -3.13381 D16 0.00565 0.00000 0.00000 0.00000 0.00000 0.00565 D17 -3.13670 0.00000 0.00000 0.00000 0.00000 -3.13670 D18 3.11148 0.00000 0.00000 0.00000 0.00000 3.11148 D19 -0.03087 0.00000 0.00000 0.00000 0.00000 -0.03087 D20 1.78451 0.00000 0.00000 -0.00000 -0.00000 1.78451 D21 -0.33168 -0.00000 0.00000 -0.00000 -0.00000 -0.33169 D22 -2.40829 -0.00000 0.00000 -0.00000 -0.00000 -2.40829 D23 -1.31783 0.00000 0.00000 -0.00000 -0.00000 -1.31783 D24 2.84917 -0.00000 0.00000 -0.00000 -0.00000 2.84917 D25 0.77256 -0.00000 0.00000 -0.00000 -0.00000 0.77256 D26 0.01030 0.00000 0.00000 0.00000 0.00000 0.01030 D27 -3.08101 0.00000 0.00000 0.00000 0.00000 -3.08101 D28 -0.01048 0.00000 0.00000 -0.00000 -0.00000 -0.01049 D29 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D30 1.13830 0.00000 0.00000 -0.00000 -0.00000 1.13830 D31 -0.97254 -0.00000 0.00000 -0.00000 -0.00000 -0.97254 D32 -3.02177 -0.00000 0.00000 -0.00000 -0.00000 -3.02178 D33 -3.05331 0.00000 0.00000 -0.00000 -0.00000 -3.05331 D34 1.11904 -0.00000 0.00000 -0.00000 -0.00000 1.11904 D35 -0.93020 -0.00000 0.00000 -0.00000 -0.00000 -0.93020 D36 -0.96681 0.00000 0.00000 -0.00000 -0.00000 -0.96681 D37 -3.07764 -0.00000 0.00000 -0.00000 -0.00000 -3.07764 D38 1.15630 -0.00000 0.00000 -0.00000 -0.00000 1.15630 D39 -0.04753 0.00000 0.00000 -0.00000 -0.00000 -0.04753 D40 -3.13099 0.00000 0.00000 -0.00000 -0.00000 -3.13099 D41 1.99401 -0.00000 0.00000 -0.00000 -0.00000 1.99401 D42 -1.08944 -0.00000 0.00000 -0.00000 -0.00000 -1.08944 D43 -2.18343 0.00000 0.00000 -0.00000 -0.00000 -2.18343 D44 1.01629 0.00000 0.00000 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D63 -3.11027 0.00000 0.00000 -0.00000 -0.00000 -3.11027 D64 0.09459 -0.00000 0.00000 -0.00000 -0.00000 0.09458 D65 0.09164 0.00000 0.00000 -0.00000 -0.00000 0.09164 D66 -2.98669 0.00000 0.00000 -0.00000 -0.00000 -2.98669 D67 -0.04002 -0.00000 0.00000 0.00000 0.00000 -0.04002 D68 3.03529 0.00000 0.00000 0.00000 0.00000 3.03529 D69 3.05567 0.00000 0.00000 0.00000 0.00000 3.05567 D70 -0.04259 -0.00000 0.00000 0.00000 0.00000 -0.04259 D71 0.07943 0.00000 0.00000 -0.00000 -0.00000 0.07943 D72 -3.11919 -0.00000 0.00000 -0.00000 -0.00000 -3.11919 D73 -3.07156 0.00000 0.00000 0.00000 0.00000 -3.07156 D74 0.01300 0.00000 0.00000 -0.00000 -0.00000 0.01300 D75 0.00590 -0.00000 0.00000 0.00000 0.00000 0.00590 D76 3.13674 -0.00000 0.00000 -0.00000 -0.00000 3.13674 D77 -3.12697 -0.00000 0.00000 0.00000 0.00000 -3.12697 D78 0.00386 0.00000 0.00000 0.00000 0.00000 0.00386 D79 -3.07755 0.00000 0.00000 0.00003 0.00003 -3.07752 D80 0.06394 0.00000 0.00000 0.00003 0.00003 0.06398 D81 0.07536 0.00000 0.00000 0.00003 0.00003 0.07539 D82 -3.06633 0.00000 0.00000 0.00003 0.00003 -3.06630 D83 -3.13895 -0.00000 0.00000 0.00000 0.00000 -3.13895 D84 0.00829 0.00000 0.00000 0.00000 0.00000 0.00829 D85 0.00274 -0.00000 0.00000 0.00000 0.00000 0.00274 D86 -3.13321 0.00000 0.00000 0.00000 0.00000 -3.13320 D87 3.13923 -0.00000 0.00000 -0.00000 -0.00000 3.13923 D88 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00124 D89 -0.00245 -0.00000 0.00000 -0.00000 -0.00000 -0.00245 D90 3.14026 0.00000 0.00000 -0.00000 -0.00000 3.14026 D91 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00102 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13505 -0.00000 0.00000 -0.00000 -0.00000 3.13504 D94 -0.00463 -0.00000 0.00000 -0.00000 -0.00000 -0.00463 D95 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D96 3.14135 -0.00000 0.00000 0.00000 0.00000 3.14135 D97 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D98 -0.00215 0.00000 0.00000 -0.00000 -0.00000 -0.00215 D99 0.00130 -0.00000 0.00000 0.00000 0.00000 0.00130 D100 -3.14099 -0.00000 0.00000 0.00000 0.00000 -3.14099 D101 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D102 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D103 0.00045 0.00000 0.00000 0.00000 0.00000 0.00045 D104 3.14091 0.00000 0.00000 0.00000 0.00000 3.14092 D105 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D106 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 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=-1.627655D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188301 5.347829 7.722855 2 9 0 -0.344092 7.422918 1.453277 3 9 0 2.950017 10.166725 4.809992 4 8 0 2.719517 5.927454 5.037973 5 1 0 1.771456 5.742810 4.994541 6 7 0 5.179230 6.080570 1.628702 7 7 0 4.919261 8.144659 2.520674 8 7 0 4.750543 7.192477 3.465952 9 7 0 1.879731 7.719599 8.749509 10 7 0 -0.096602 9.160460 15.950382 11 6 0 5.173798 7.427109 1.441491 12 6 0 4.904915 5.972060 2.915325 13 6 0 4.413373 7.545202 4.822138 14 6 0 2.912824 7.320034 5.134174 15 6 0 2.012012 8.104092 4.118701 16 6 0 1.196085 7.402887 3.224924 17 6 0 0.435486 8.112371 2.306434 18 6 0 0.408449 9.509778 2.296059 19 6 0 1.248416 10.183511 3.158235 20 6 0 2.047294 9.496763 4.029115 21 6 0 2.560823 7.839703 6.471362 22 6 0 2.201590 7.117192 7.595872 23 6 0 1.753333 5.496161 9.349034 24 6 0 1.635888 6.839038 9.731222 25 6 0 1.266570 7.314691 11.074062 26 6 0 1.078614 6.427626 12.143056 27 6 0 0.727864 6.898031 13.398758 28 6 0 0.560141 8.274454 13.603997 29 6 0 0.748078 9.170784 12.542192 30 6 0 1.098236 8.689873 11.291055 31 6 0 0.198005 8.763482 14.898067 32 1 0 5.368851 7.893620 0.485293 33 1 0 4.809608 5.058631 3.484121 34 1 0 1.179773 6.320367 3.182974 35 1 0 -0.313657 10.013231 1.654314 36 1 0 2.573268 8.916985 6.600304 37 1 0 1.594792 4.613722 9.953840 38 1 0 1.209425 5.359460 12.007210 39 1 0 0.584713 6.206687 14.221919 40 1 0 0.618280 10.235438 12.703547 41 1 0 1.245078 9.375144 10.463873 42 1 0 4.669888 8.593160 4.962553 43 1 0 4.995823 6.929212 5.511922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072950 0.000000 3 F 5.682142 5.444922 0.000000 4 O 2.797633 4.946934 4.251649 0.000000 5 H 2.788094 4.454083 4.581930 0.966850 0.000000 6 N 6.827977 5.686806 5.637966 4.206751 4.801653 7 N 6.507157 5.418776 3.634233 4.011442 4.668788 8 N 5.299909 5.482633 3.727531 2.862970 3.648709 9 N 2.602792 7.633375 4.759593 4.206248 4.244903 10 N 9.351424 14.602958 11.593220 11.724485 11.627572 11 C 7.258935 5.517904 4.878269 4.605121 5.199708 12 C 5.557158 5.638675 5.000661 3.046898 3.767528 13 C 4.265390 5.830750 3.002322 2.352199 3.202821 14 C 3.334036 4.916004 2.865331 1.409220 1.951885 15 C 4.540703 3.622115 2.369006 2.466450 2.529944 16 C 5.043723 2.347612 3.636965 2.790142 2.493682 17 C 6.328718 1.345721 4.100126 4.177555 3.824337 18 C 7.066810 2.373096 3.634695 5.068744 4.830076 19 C 6.715874 3.614394 2.371503 4.879710 4.833779 20 C 5.556730 4.080994 1.368768 3.769568 3.885910 21 C 2.813262 5.813211 2.885594 2.395096 2.683480 22 C 1.773963 6.656233 4.197727 2.868200 2.973359 23 C 1.689869 8.393722 6.621867 4.439006 4.361511 24 C 2.561718 8.531449 6.084319 4.902227 4.863768 25 C 3.993585 9.755279 7.085666 6.361593 6.299707 26 C 4.683539 10.829870 8.441376 7.309237 7.214588 27 C 6.062332 12.004962 9.454587 8.649360 8.547192 28 C 6.767855 12.214040 9.307347 9.140465 9.055344 29 C 6.317850 11.278827 8.101071 8.409463 8.352566 30 C 5.008946 10.023341 6.900316 7.025706 6.984590 31 C 8.192168 13.522329 10.550446 10.565157 10.472824 32 H 8.305375 5.813456 5.451678 5.622425 6.156342 33 H 4.992169 6.022857 5.595412 2.745503 3.461190 34 H 4.751156 2.555315 4.536013 2.442583 1.991341 35 H 8.053134 2.598281 4.542404 6.110881 5.808727 36 H 3.761275 6.102058 2.215627 3.376323 3.646473 37 H 2.422490 9.160263 7.689710 5.211204 5.089272 38 H 4.394772 10.865393 8.828329 7.153549 7.045591 39 H 6.748848 12.860020 10.481456 9.432933 9.314937 40 H 7.152690 11.636366 8.231034 9.040738 8.996794 41 H 4.962067 9.355614 5.958170 6.595524 6.586693 42 H 4.930488 6.230929 2.336094 3.303880 4.065271 43 H 3.907836 6.725403 3.893523 2.531742 3.474447 6 7 8 9 10 6 N 0.000000 7 N 2.263551 0.000000 8 N 2.189885 1.352282 0.000000 9 N 8.017418 6.943904 6.036173 0.000000 10 N 15.570185 14.371771 13.536202 7.604903 0.000000 11 C 1.359502 1.320721 2.081500 8.021444 15.533498 12 C 1.320008 2.208199 1.347753 6.800245 14.321096 13 C 3.595791 2.431462 1.441298 4.676964 12.115559 14 C 4.354446 3.396495 2.485245 3.781214 11.376914 15 C 4.508437 3.317746 2.959168 4.648624 12.064445 16 C 4.490200 3.861119 3.568829 5.575725 12.911134 17 C 5.204867 4.489007 4.561842 6.614630 13.694486 18 C 5.913136 4.718202 5.058884 6.856853 13.668126 19 C 5.884292 4.247177 4.615828 6.142618 12.903284 20 C 5.219328 3.514510 3.596449 5.046633 12.117178 21 C 5.779443 4.611200 3.774422 2.380812 9.932680 22 C 6.748928 5.847996 4.853768 1.340659 8.902499 23 C 8.466512 7.978982 6.816994 2.306314 7.773490 24 C 8.875887 8.029769 7.005684 1.341122 6.860647 25 C 10.297902 9.337636 8.368772 2.437923 5.389211 26 C 11.291020 10.501858 9.453052 3.718487 4.831692 27 C 12.610199 11.724104 10.720507 4.859762 3.508435 28 C 13.021398 11.910451 11.023162 5.061150 2.592651 29 C 12.177389 10.903327 10.114918 4.215570 3.511317 30 C 10.808517 9.582123 8.764347 2.830481 4.833055 31 C 14.425209 13.261714 12.405116 6.459308 1.162649 32 H 2.151857 2.099506 3.123817 8.972263 16.451293 33 H 2.150246 3.234783 2.134740 6.587050 14.010837 34 H 4.297548 4.213129 3.686604 5.782223 13.141613 35 H 6.755611 5.623662 6.073286 7.772612 14.323125 36 H 6.289126 4.769020 4.187913 2.556131 9.726842 37 H 9.181925 8.875335 7.661685 3.343363 7.713116 38 H 11.135204 10.560047 9.426163 4.078257 5.630445 39 H 13.405767 12.627873 11.576560 5.823508 3.489492 40 H 12.677436 11.249920 10.567326 4.853362 3.494077 41 H 10.217241 8.837881 8.125467 2.466305 5.652254 42 H 4.205603 2.495218 2.051398 4.784257 11.990565 43 H 3.979099 3.229666 2.077370 4.562533 11.826780 11 12 13 14 15 11 C 0.000000 12 C 2.088457 0.000000 13 C 3.467127 2.520382 0.000000 14 C 4.331210 3.272423 1.549100 0.000000 15 C 4.197935 3.789798 2.563925 1.567608 0.000000 16 C 4.359292 3.987298 3.594758 2.568909 1.398665 17 C 4.865111 4.992743 4.740678 3.842020 2.402044 18 C 5.270327 5.754750 5.126407 4.372845 2.805244 19 C 5.094467 5.582591 4.443669 3.856694 2.414448 20 C 4.555689 4.672266 3.167934 2.590067 1.395995 21 C 5.683087 4.650619 2.497721 1.477170 2.430248 22 C 6.841526 5.525107 3.573342 2.570400 3.619478 23 C 8.829348 7.179942 5.636237 4.736664 5.850180 24 C 9.032291 7.608853 5.684382 4.795287 5.765607 25 C 10.395456 9.033560 7.003004 6.163802 7.039594 26 C 11.501870 9.999957 8.121911 7.299668 8.250578 27 C 12.768026 11.322877 9.357362 8.558942 9.445796 28 C 13.035736 11.765450 9.617706 8.842169 9.597280 29 C 12.076961 10.963016 8.699204 7.936633 8.584321 30 C 10.733997 9.593236 7.358484 6.563259 7.254018 31 C 14.409159 13.173198 10.989899 10.236572 10.950805 32 H 1.081662 3.132520 4.454498 5.288966 4.951194 33 H 3.148755 1.080261 2.851372 3.381480 4.183786 34 H 4.495539 3.750952 3.826649 2.794635 2.179423 35 H 6.070048 6.719726 6.202507 5.456457 3.889313 36 H 5.966225 5.261961 2.903385 2.194331 2.670983 37 H 9.653213 7.895739 6.547697 5.682474 6.812165 38 H 11.472831 9.833326 8.165048 7.347383 8.390811 39 H 13.634092 12.106125 10.237487 9.447050 10.378455 40 H 12.468896 11.504822 9.151869 8.429705 8.954591 41 H 10.031604 9.052954 6.724281 5.950676 6.516515 42 H 3.743191 3.334149 1.087995 2.176597 2.831179 43 H 4.104630 2.768885 1.092930 2.152747 3.496361 16 17 18 19 20 16 C 0.000000 17 C 1.387625 0.000000 18 C 2.433546 1.397706 0.000000 19 C 2.781916 2.382444 1.379424 0.000000 20 C 2.399083 2.735342 2.385260 1.366844 0.000000 21 C 3.548616 4.683805 4.985481 4.265285 2.995685 22 C 4.494201 5.664597 6.085050 5.477543 4.290445 23 C 6.438234 7.627549 8.225709 7.781529 6.662790 24 C 6.545477 7.628226 7.995068 7.385106 6.304505 25 C 7.849950 8.842981 9.088901 8.419666 7.416350 26 C 8.972069 10.000556 10.339833 9.739739 8.728916 27 C 10.197108 11.162426 11.410222 10.767249 9.812467 28 C 10.434999 11.299414 11.376226 10.641060 9.766475 29 C 9.494085 10.295082 10.257364 9.451699 8.617813 30 C 8.168744 9.027523 9.058588 8.270204 7.368009 31 C 11.794475 12.610693 12.625841 11.871963 11.049510 32 H 5.015813 5.263316 5.522357 5.419060 5.114830 33 H 4.315121 5.463077 6.371373 6.249215 5.255893 34 H 1.083455 2.129217 3.399102 3.863833 3.399712 35 H 3.400005 2.144701 1.089376 2.175051 3.388291 36 H 3.947444 4.863623 4.854314 3.899636 2.687713 37 H 7.294979 8.489249 9.166263 8.793337 7.690982 38 H 9.016890 10.113484 10.591183 10.078558 9.026034 39 H 11.078744 12.067837 12.376091 11.775429 10.810041 40 H 9.909667 10.613237 10.434866 9.566229 8.822329 41 H 7.502972 8.294206 8.211655 7.350226 6.485711 42 H 4.062439 5.021581 5.109818 4.182254 2.926739 43 H 4.460128 5.698394 6.168071 5.493029 4.181490 21 22 23 24 25 21 C 0.000000 22 C 1.384049 0.000000 23 C 3.798056 2.429456 0.000000 24 C 3.533203 2.226457 1.401135 0.000000 25 C 4.809946 3.607087 2.553373 1.471687 0.000000 26 C 6.029844 4.734286 3.021495 2.509334 1.401771 27 C 7.227399 5.991109 4.406483 3.778731 2.422400 28 C 7.420662 6.334918 5.219898 4.268025 2.796562 29 C 6.474010 5.549417 4.970880 3.758564 2.422668 30 C 5.107973 4.164745 3.794785 2.479463 1.402336 31 C 8.800320 7.748980 6.624666 5.698007 4.226563 32 H 6.612182 7.822705 9.868419 10.026682 11.370396 33 H 4.659936 5.286390 6.627930 7.229704 8.674683 34 H 3.876749 4.599207 6.247287 6.584574 7.953961 35 H 6.015880 7.072172 9.158881 8.894531 9.925266 36 H 1.085042 2.090109 4.464286 3.872879 4.928420 37 H 4.844359 3.492217 1.081491 2.236800 2.942425 38 H 6.214780 4.851177 2.716693 2.747934 2.167247 39 H 8.163509 6.880975 5.061178 4.655233 3.406113 40 H 6.953643 6.190208 5.916236 4.626638 3.406796 41 H 4.475367 3.773420 4.067886 2.668585 2.149013 42 H 2.700436 3.899403 6.110558 5.917965 7.111090 43 H 2.771055 3.490834 5.224060 5.394422 6.707706 26 27 28 29 30 26 C 0.000000 27 C 1.386035 0.000000 28 C 2.411211 1.401712 0.000000 29 C 2.791680 2.428892 1.402197 0.000000 30 C 2.417447 2.791108 2.410772 1.385363 0.000000 31 C 3.717766 2.451242 1.430002 2.453288 3.718383 32 H 12.508346 13.758181 13.977451 12.975034 11.646315 33 H 9.527414 10.878605 11.437280 10.744975 9.375949 34 H 8.961296 10.242078 10.620741 9.793172 8.447615 35 H 11.171782 12.195130 12.107097 10.971914 9.829115 36 H 6.257236 7.328074 7.315549 6.221075 4.922443 37 H 2.889525 4.223398 5.272107 5.308795 4.318531 38 H 1.084686 2.129673 3.386516 3.876240 3.408356 39 H 2.148121 1.084455 2.158262 3.410871 3.875549 40 H 3.876273 3.410808 2.158622 1.084606 2.148084 41 H 3.396355 3.875196 3.397210 2.146668 1.084153 42 H 8.315432 9.464807 9.574245 8.553665 7.267461 43 H 7.718034 8.967643 9.325590 8.514264 7.189540 31 32 33 34 35 31 C 0.000000 32 H 15.336961 0.000000 33 H 12.855776 4.164478 0.000000 34 H 12.007335 5.225034 3.854655 0.000000 35 H 13.312426 6.176590 7.358267 4.266659 0.000000 36 H 8.632399 6.801170 5.440469 4.512471 5.830858 37 H 6.604310 10.707690 7.238110 6.994963 10.083601 38 H 4.579017 12.509091 9.257152 8.876450 11.452503 39 H 2.672812 14.643381 11.596037 11.055557 13.162126 40 H 2.675669 13.316823 11.373846 10.309431 11.090692 41 H 4.597017 10.898279 8.947351 7.896039 8.969122 42 H 10.896843 4.585167 3.833820 4.529171 6.147907 43 H 10.699688 5.131884 2.765091 4.511866 7.251407 36 37 38 39 40 36 H 0.000000 37 H 5.542715 0.000000 38 H 6.614430 2.218324 0.000000 39 H 8.330011 4.666293 2.452141 0.000000 40 H 6.542926 6.333889 4.960796 4.305510 0.000000 41 H 4.111103 4.801413 4.302194 4.959648 2.479742 42 H 2.680094 7.085555 8.488746 10.398066 8.890197 43 H 3.317317 6.054679 7.680475 9.789993 9.045081 41 42 43 41 H 0.000000 42 H 6.527277 0.000000 43 H 6.676263 1.782348 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): 0.3150513 0.0583377 0.0552082 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 2801.3842865280 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-83015.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= 37192323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 35. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 3402 2701. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 35. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 2842 2597. Error on total polarization charges = 0.00821 SCF Done: E(RAPF) = -1753.54017657 A.U. after 5 cycles NFock= 5 Conv=0.32D-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 0.000000460 0.000000036 0.000000052 2 9 -0.000001120 -0.000000454 0.000000520 3 9 -0.000000753 0.000000043 -0.000000227 4 8 -0.000000195 0.000000035 -0.000000079 5 1 -0.000000173 -0.000000102 0.000000123 6 7 -0.000000915 0.000000263 -0.000000592 7 7 -0.000000980 0.000000249 -0.000000580 8 7 -0.000000669 0.000000246 -0.000000539 9 7 0.000000349 0.000000012 0.000000036 10 7 0.000001687 -0.000000060 0.000000424 11 6 -0.000001120 0.000000210 -0.000000621 12 6 -0.000000628 0.000000234 -0.000000531 13 6 -0.000000434 0.000000233 -0.000000470 14 6 -0.000000336 0.000000043 -0.000000140 15 6 -0.000000641 -0.000000103 0.000000016 16 6 -0.000000728 -0.000000214 0.000000219 17 6 -0.000001023 -0.000000328 0.000000353 18 6 -0.000001202 -0.000000330 0.000000307 19 6 -0.000001115 -0.000000182 0.000000115 20 6 -0.000000825 -0.000000097 0.000000005 21 6 -0.000000123 0.000000058 -0.000000092 22 6 0.000000203 0.000000003 0.000000004 23 6 0.000000756 0.000000007 0.000000121 24 6 0.000000720 0.000000002 0.000000142 25 6 0.000000892 -0.000000006 0.000000192 26 6 0.000001228 -0.000000007 0.000000258 27 6 0.000001428 -0.000000034 0.000000307 28 6 0.000001309 -0.000000035 0.000000318 29 6 0.000000991 -0.000000033 0.000000249 30 6 0.000000779 -0.000000019 0.000000193 31 6 0.000001512 -0.000000040 0.000000403 32 1 -0.000001378 0.000000241 -0.000000670 33 1 -0.000000397 0.000000243 -0.000000490 34 1 -0.000000618 -0.000000216 0.000000235 35 1 -0.000001396 -0.000000435 0.000000459 36 1 -0.000000230 0.000000037 -0.000000115 37 1 0.000000996 0.000000006 0.000000191 38 1 0.000001331 0.000000005 0.000000252 39 1 0.000001689 -0.000000018 0.000000362 40 1 0.000000882 -0.000000045 0.000000258 41 1 0.000000524 -0.000000027 0.000000153 42 1 -0.000000531 0.000000261 -0.000000548 43 1 -0.000000206 0.000000316 -0.000000573 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001689 RMS 0.000000583 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 0.000000011 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 57 DE= 3.27D-11 DEPred=-1.63D-12 R=-2.01D+01 Trust test=-2.01D+01 RLast= 6.67D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 0 -1 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 --- 0.00065 0.00328 0.00461 0.00565 0.00881 Eigenvalues --- 0.01194 0.01498 0.01530 0.01709 0.01786 Eigenvalues --- 0.01815 0.01857 0.01931 0.02022 0.02063 Eigenvalues --- 0.02064 0.02111 0.02127 0.02132 0.02167 Eigenvalues --- 0.02171 0.02175 0.02201 0.02207 0.02236 Eigenvalues --- 0.02294 0.02335 0.02450 0.02478 0.02494 Eigenvalues --- 0.02521 0.03843 0.04486 0.04883 0.05497 Eigenvalues --- 0.05766 0.06246 0.06523 0.07186 0.07345 Eigenvalues --- 0.07725 0.08345 0.09447 0.11898 0.12730 Eigenvalues --- 0.15091 0.15672 0.15852 0.15940 0.15959 Eigenvalues --- 0.15993 0.16003 0.16006 0.16020 0.16071 Eigenvalues --- 0.16179 0.16617 0.18778 0.20725 0.22035 Eigenvalues --- 0.22678 0.22964 0.23138 0.23348 0.23715 Eigenvalues --- 0.23906 0.24215 0.24326 0.24756 0.24968 Eigenvalues --- 0.25064 0.25131 0.25396 0.25814 0.25955 Eigenvalues --- 0.27351 0.28220 0.31565 0.33068 0.34307 Eigenvalues --- 0.34444 0.34640 0.34968 0.35208 0.35320 Eigenvalues --- 0.35354 0.35376 0.35445 0.35531 0.35705 Eigenvalues --- 0.35828 0.35913 0.36298 0.36956 0.39723 Eigenvalues --- 0.40353 0.40858 0.41319 0.41699 0.42373 Eigenvalues --- 0.43117 0.43948 0.44705 0.45505 0.45666 Eigenvalues --- 0.46264 0.46536 0.46732 0.47127 0.48501 Eigenvalues --- 0.49355 0.50116 0.51503 0.51945 0.52189 Eigenvalues --- 0.53356 0.54171 0.54512 0.55658 0.56850 Eigenvalues --- 0.59853 0.66134 1.26276 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-3.29248244D-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= 6.48670982D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003937 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35230 -0.00000 0.00000 -0.00000 -0.00000 3.35230 R2 3.19339 -0.00000 0.00000 0.00000 0.00000 3.19339 R3 2.54304 0.00000 0.00000 0.00000 0.00000 2.54305 R4 2.58660 0.00000 0.00000 -0.00000 -0.00000 2.58660 R5 1.82708 0.00000 0.00000 0.00000 0.00000 1.82708 R6 2.66304 -0.00000 0.00000 -0.00000 -0.00000 2.66304 R7 2.56909 -0.00000 0.00000 -0.00000 -0.00000 2.56909 R8 2.49445 -0.00000 0.00000 0.00000 0.00000 2.49445 R9 2.55544 -0.00000 0.00000 -0.00000 -0.00000 2.55544 R10 2.49580 0.00000 0.00000 0.00000 0.00000 2.49580 R11 2.54688 0.00000 0.00000 -0.00000 -0.00000 2.54688 R12 2.72366 -0.00000 0.00000 0.00000 0.00000 2.72366 R13 2.53348 -0.00000 0.00000 -0.00000 -0.00000 2.53348 R14 2.53435 0.00000 0.00000 0.00000 0.00000 2.53435 R15 2.19709 -0.00000 0.00000 -0.00000 -0.00000 2.19709 R16 2.04404 -0.00000 0.00000 -0.00000 -0.00000 2.04404 R17 2.04140 0.00000 0.00000 -0.00000 -0.00000 2.04140 R18 2.92738 -0.00000 0.00000 -0.00000 -0.00000 2.92738 R19 2.05601 -0.00000 0.00000 -0.00000 -0.00000 2.05601 R20 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R21 2.96235 -0.00000 0.00000 0.00000 0.00000 2.96235 R22 2.79145 -0.00000 0.00000 -0.00000 -0.00000 2.79145 R23 2.64309 -0.00000 0.00000 0.00000 0.00000 2.64309 R24 2.63805 -0.00000 0.00000 -0.00000 -0.00000 2.63805 R25 2.62223 0.00000 0.00000 -0.00000 -0.00000 2.62223 R26 2.04743 0.00000 0.00000 0.00000 0.00000 2.04743 R27 2.64128 0.00000 0.00000 0.00000 0.00000 2.64128 R28 2.60673 0.00000 0.00000 -0.00000 -0.00000 2.60673 R29 2.05862 -0.00000 0.00000 -0.00000 -0.00000 2.05862 R30 2.58296 0.00000 0.00000 0.00000 0.00000 2.58296 R31 2.61547 -0.00000 0.00000 0.00000 0.00000 2.61547 R32 2.05043 -0.00000 0.00000 -0.00000 -0.00000 2.05043 R33 2.64776 0.00000 0.00000 0.00000 0.00000 2.64776 R34 2.04372 -0.00000 0.00000 0.00000 0.00000 2.04372 R35 2.78109 0.00000 0.00000 0.00000 0.00000 2.78109 R36 2.64896 0.00000 0.00000 0.00000 0.00000 2.64896 R37 2.65003 0.00000 0.00000 0.00000 0.00000 2.65003 R38 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R39 2.04976 0.00000 0.00000 -0.00000 -0.00000 2.04976 R40 2.64885 0.00000 0.00000 -0.00000 -0.00000 2.64885 R41 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 R42 2.64977 0.00000 0.00000 -0.00000 -0.00000 2.64977 R43 2.70231 0.00000 0.00000 0.00000 0.00000 2.70231 R44 2.61796 0.00000 0.00000 -0.00000 -0.00000 2.61796 R45 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R46 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 A1 1.55406 -0.00000 0.00000 0.00000 0.00000 1.55406 A2 1.90318 0.00000 0.00000 0.00000 0.00000 1.90318 A3 1.78730 0.00000 0.00000 0.00000 0.00000 1.78730 A4 1.78511 -0.00000 0.00000 -0.00000 -0.00000 1.78511 A5 1.91530 0.00000 0.00000 0.00000 0.00000 1.91530 A6 2.11135 -0.00000 0.00000 -0.00000 -0.00000 2.11135 A7 2.25599 0.00000 0.00000 -0.00000 -0.00000 2.25599 A8 1.95899 -0.00000 0.00000 0.00000 0.00000 1.95899 A9 2.01127 0.00000 0.00000 0.00000 0.00000 2.01127 A10 2.15100 -0.00000 0.00000 0.00000 0.00000 2.15100 A11 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A12 1.92579 -0.00000 0.00000 -0.00000 -0.00000 1.92579 A13 2.21563 0.00000 0.00000 -0.00000 -0.00000 2.21563 A14 2.14177 0.00000 0.00000 0.00000 0.00000 2.14177 A15 1.96121 -0.00000 0.00000 -0.00000 -0.00000 1.96121 A16 1.87759 -0.00000 0.00000 -0.00000 -0.00000 1.87759 A17 1.90844 0.00000 0.00000 0.00000 0.00000 1.90844 A18 1.92025 -0.00000 0.00000 -0.00000 -0.00000 1.92025 A19 1.88301 0.00000 0.00000 0.00000 0.00000 1.88301 A20 1.91322 -0.00000 0.00000 0.00000 0.00000 1.91322 A21 1.83668 0.00000 0.00000 0.00000 0.00000 1.83668 A22 1.95111 -0.00000 0.00000 -0.00000 -0.00000 1.95111 A23 1.95709 0.00000 0.00000 0.00000 0.00000 1.95709 A24 1.93205 0.00000 0.00000 -0.00000 -0.00000 1.93205 A25 1.94124 -0.00000 0.00000 0.00000 0.00000 1.94124 A26 1.84783 0.00000 0.00000 -0.00000 -0.00000 1.84783 A27 2.09257 -0.00000 0.00000 -0.00000 -0.00000 2.09257 A28 2.12471 0.00000 0.00000 -0.00000 -0.00000 2.12471 A29 2.06449 0.00000 0.00000 0.00000 0.00000 2.06449 A30 2.07877 0.00000 0.00000 -0.00000 -0.00000 2.07877 A31 2.13463 -0.00000 0.00000 0.00000 0.00000 2.13463 A32 2.06800 -0.00000 0.00000 -0.00000 -0.00000 2.06800 A33 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 A34 2.09014 0.00000 0.00000 0.00000 0.00000 2.09014 A35 2.12551 -0.00000 0.00000 -0.00000 -0.00000 2.12551 A36 2.06223 0.00000 0.00000 -0.00000 -0.00000 2.06223 A37 2.07059 0.00000 0.00000 0.00000 0.00000 2.07059 A38 2.14851 -0.00000 0.00000 -0.00000 -0.00000 2.14851 A39 2.10451 -0.00000 0.00000 0.00000 0.00000 2.10451 A40 2.05822 -0.00000 0.00000 0.00000 0.00000 2.05822 A41 2.09790 0.00000 0.00000 0.00000 0.00000 2.09790 A42 2.12628 -0.00000 0.00000 -0.00000 -0.00000 2.12628 A43 2.23152 -0.00000 0.00000 0.00000 0.00000 2.23152 A44 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 A45 2.00945 0.00000 0.00000 -0.00000 -0.00000 2.00945 A46 1.96576 0.00000 0.00000 -0.00000 -0.00000 1.96576 A47 2.19048 0.00000 0.00000 0.00000 0.00000 2.19048 A48 2.12573 -0.00000 0.00000 -0.00000 -0.00000 2.12573 A49 1.94786 0.00000 0.00000 0.00000 0.00000 1.94786 A50 2.09933 0.00000 0.00000 -0.00000 -0.00000 2.09933 A51 2.23596 -0.00000 0.00000 0.00000 0.00000 2.23596 A52 1.99805 -0.00000 0.00000 -0.00000 -0.00000 1.99805 A53 2.09594 0.00000 0.00000 -0.00000 -0.00000 2.09594 A54 2.18914 0.00000 0.00000 0.00000 0.00000 2.18914 A55 2.12346 -0.00000 0.00000 0.00000 0.00000 2.12346 A56 2.08089 0.00000 0.00000 -0.00000 -0.00000 2.08089 A57 2.07884 -0.00000 0.00000 -0.00000 -0.00000 2.07884 A58 2.10604 0.00000 0.00000 0.00000 0.00000 2.10604 A59 2.10773 -0.00000 0.00000 0.00000 0.00000 2.10773 A60 2.06940 -0.00000 0.00000 -0.00000 -0.00000 2.06940 A61 2.09001 -0.00000 0.00000 0.00000 0.00000 2.09001 A62 2.09986 -0.00000 0.00000 -0.00000 -0.00000 2.09985 A63 2.09332 0.00000 0.00000 -0.00000 -0.00000 2.09332 A64 2.09530 -0.00000 0.00000 -0.00000 -0.00000 2.09530 A65 2.09279 0.00000 0.00000 0.00000 0.00000 2.09279 A66 2.09509 -0.00000 0.00000 0.00000 0.00000 2.09509 A67 2.08961 0.00000 0.00000 0.00000 0.00000 2.08961 A68 2.09299 -0.00000 0.00000 -0.00000 -0.00000 2.09299 A69 2.10059 -0.00000 0.00000 -0.00000 -0.00000 2.10059 A70 2.10656 0.00000 0.00000 0.00000 0.00000 2.10656 A71 2.07776 0.00000 0.00000 -0.00000 -0.00000 2.07776 A72 2.09887 -0.00000 0.00000 -0.00000 -0.00000 2.09887 A73 3.14103 0.00000 0.00000 0.00000 0.00000 3.14104 A74 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D1 -0.00587 0.00000 0.00000 0.00000 0.00000 -0.00587 D2 3.08322 0.00000 0.00000 0.00000 0.00000 3.08322 D3 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D4 3.13367 -0.00000 0.00000 0.00000 0.00000 3.13368 D5 -2.88767 0.00000 0.00000 0.00000 0.00000 -2.88767 D6 -0.78937 0.00000 0.00000 0.00000 0.00000 -0.78937 D7 1.28275 -0.00000 0.00000 0.00000 0.00000 1.28275 D8 0.00254 0.00000 0.00000 0.00000 0.00000 0.00254 D9 3.13691 0.00000 0.00000 0.00000 0.00000 3.13691 D10 -0.00479 0.00000 0.00000 -0.00000 -0.00000 -0.00479 D11 3.13760 -0.00000 0.00000 0.00000 0.00000 3.13760 D12 -0.00371 0.00000 0.00000 0.00000 0.00000 -0.00371 D13 -3.11301 0.00000 0.00000 0.00000 0.00000 -3.11300 D14 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D15 -3.13381 -0.00000 0.00000 -0.00000 -0.00000 -3.13381 D16 0.00565 -0.00000 0.00000 -0.00000 -0.00000 0.00565 D17 -3.13670 -0.00000 0.00000 -0.00000 -0.00000 -3.13670 D18 3.11148 -0.00000 0.00000 -0.00000 -0.00000 3.11148 D19 -0.03087 -0.00000 0.00000 -0.00000 -0.00000 -0.03087 D20 1.78451 -0.00000 0.00000 0.00000 0.00000 1.78451 D21 -0.33169 0.00000 0.00000 0.00000 0.00000 -0.33168 D22 -2.40829 0.00000 0.00000 0.00000 0.00000 -2.40829 D23 -1.31783 -0.00000 0.00000 0.00000 0.00000 -1.31783 D24 2.84917 0.00000 0.00000 0.00000 0.00000 2.84917 D25 0.77256 0.00000 0.00000 0.00000 0.00000 0.77256 D26 0.01030 -0.00000 0.00000 -0.00000 -0.00000 0.01029 D27 -3.08101 -0.00000 0.00000 -0.00000 -0.00000 -3.08101 D28 -0.01049 -0.00000 0.00000 0.00000 0.00000 -0.01048 D29 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14124 D30 1.13830 -0.00000 0.00000 0.00000 0.00000 1.13830 D31 -0.97254 0.00000 0.00000 0.00000 0.00000 -0.97253 D32 -3.02178 0.00000 0.00000 0.00000 0.00000 -3.02177 D33 -3.05331 -0.00000 0.00000 0.00000 0.00000 -3.05331 D34 1.11904 0.00000 0.00000 0.00000 0.00000 1.11904 D35 -0.93020 0.00000 0.00000 0.00000 0.00000 -0.93020 D36 -0.96681 -0.00000 0.00000 0.00000 0.00000 -0.96681 D37 -3.07764 0.00000 0.00000 0.00000 0.00000 -3.07764 D38 1.15630 0.00000 0.00000 0.00000 0.00000 1.15631 D39 -0.04753 -0.00000 0.00000 0.00000 0.00000 -0.04753 D40 -3.13099 -0.00000 0.00000 0.00000 0.00000 -3.13099 D41 1.99401 0.00000 0.00000 0.00000 0.00000 1.99401 D42 -1.08944 -0.00000 0.00000 0.00000 0.00000 -1.08944 D43 -2.18343 -0.00000 0.00000 0.00000 0.00000 -2.18343 D44 1.01629 -0.00000 0.00000 0.00000 0.00000 1.01629 D45 0.10671 -0.00000 0.00000 -0.00001 -0.00001 0.10671 D46 -3.02533 -0.00000 0.00000 -0.00000 -0.00000 -3.02533 D47 -1.94464 -0.00000 0.00000 -0.00001 -0.00001 -1.94464 D48 1.20651 -0.00000 0.00000 -0.00000 -0.00000 1.20650 D49 2.23879 -0.00000 0.00000 -0.00001 -0.00001 2.23879 D50 -0.89325 -0.00000 0.00000 -0.00000 -0.00000 -0.89325 D51 -3.10837 -0.00000 0.00000 -0.00000 -0.00000 -3.10837 D52 -0.03198 -0.00000 0.00000 -0.00000 -0.00000 -0.03198 D53 -0.02292 -0.00000 0.00000 0.00000 0.00000 -0.02292 D54 3.05347 0.00000 0.00000 -0.00000 -0.00000 3.05347 D55 0.05954 0.00000 0.00000 0.00000 0.00000 0.05954 D56 -3.12445 0.00000 0.00000 0.00000 0.00000 -3.12445 D57 -3.02482 0.00000 0.00000 0.00000 0.00000 -3.02482 D58 0.07438 0.00000 0.00000 0.00000 0.00000 0.07438 D59 3.14136 0.00000 0.00000 -0.00000 -0.00000 3.14136 D60 -0.05974 0.00000 0.00000 -0.00000 -0.00000 -0.05974 D61 0.06246 -0.00000 0.00000 0.00000 0.00000 0.06246 D62 -3.13865 -0.00000 0.00000 0.00000 0.00000 -3.13865 D63 -3.11027 -0.00000 0.00000 0.00000 0.00000 -3.11027 D64 0.09458 0.00000 0.00000 0.00000 0.00000 0.09459 D65 0.09164 -0.00000 0.00000 0.00000 0.00000 0.09164 D66 -2.98669 0.00000 0.00000 0.00000 0.00000 -2.98669 D67 -0.04002 0.00000 0.00000 -0.00000 -0.00000 -0.04002 D68 3.03529 -0.00000 0.00000 -0.00000 -0.00000 3.03529 D69 3.05567 -0.00000 0.00000 -0.00000 -0.00000 3.05567 D70 -0.04259 0.00000 0.00000 -0.00000 -0.00000 -0.04259 D71 0.07943 -0.00000 0.00000 0.00000 0.00000 0.07943 D72 -3.11919 0.00000 0.00000 0.00000 0.00000 -3.11918 D73 -3.07156 -0.00000 0.00000 -0.00000 -0.00000 -3.07156 D74 0.01300 -0.00000 0.00000 0.00000 0.00000 0.01301 D75 0.00590 0.00000 0.00000 -0.00000 -0.00000 0.00590 D76 3.13674 0.00000 0.00000 0.00000 0.00000 3.13674 D77 -3.12697 0.00000 0.00000 -0.00001 -0.00001 -3.12698 D78 0.00386 -0.00000 0.00000 -0.00000 -0.00000 0.00386 D79 -3.07752 -0.00000 0.00000 -0.00006 -0.00006 -3.07758 D80 0.06398 -0.00000 0.00000 -0.00006 -0.00006 0.06392 D81 0.07539 -0.00000 0.00000 -0.00006 -0.00006 0.07533 D82 -3.06630 -0.00000 0.00000 -0.00006 -0.00006 -3.06636 D83 -3.13895 0.00000 0.00000 -0.00000 -0.00000 -3.13895 D84 0.00829 -0.00000 0.00000 -0.00001 -0.00001 0.00829 D85 0.00274 0.00000 0.00000 -0.00000 -0.00000 0.00274 D86 -3.13320 -0.00000 0.00000 -0.00001 -0.00001 -3.13321 D87 3.13923 0.00000 0.00000 0.00000 0.00000 3.13923 D88 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D89 -0.00245 0.00000 0.00000 0.00000 0.00000 -0.00245 D90 3.14026 -0.00000 0.00000 0.00000 0.00000 3.14026 D91 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13504 0.00000 0.00000 0.00001 0.00001 3.13505 D94 -0.00463 0.00000 0.00000 0.00000 0.00000 -0.00463 D95 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D96 3.14135 0.00000 0.00000 -0.00000 -0.00000 3.14135 D97 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D98 -0.00215 0.00000 0.00000 0.00000 0.00000 -0.00215 D99 0.00130 0.00000 0.00000 -0.00000 -0.00000 0.00130 D100 -3.14099 0.00000 0.00000 -0.00000 -0.00000 -3.14099 D101 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D102 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D103 0.00045 -0.00000 0.00000 -0.00000 -0.00000 0.00045 D104 3.14092 -0.00000 0.00000 -0.00000 -0.00000 3.14091 D105 -3.14043 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D106 0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000242 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-5.404720D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188322 5.347828 7.722860 2 9 0 -0.344100 7.422887 1.453292 3 9 0 2.950002 10.166724 4.809989 4 8 0 2.719537 5.927453 5.037976 5 1 0 1.771477 5.742801 4.994546 6 7 0 5.179232 6.080589 1.628693 7 7 0 4.919253 8.144676 2.520667 8 7 0 4.750545 7.192492 3.465945 9 7 0 1.879738 7.719597 8.749510 10 7 0 -0.096614 9.160467 15.950376 11 6 0 5.173789 7.427128 1.441482 12 6 0 4.904924 5.972076 2.915317 13 6 0 4.413379 7.545214 4.822133 14 6 0 2.912834 7.320034 5.134175 15 6 0 2.012011 8.104084 4.118706 16 6 0 1.196085 7.402871 3.224933 17 6 0 0.435477 8.112348 2.306445 18 6 0 0.408428 9.509754 2.296069 19 6 0 1.248393 10.183495 3.158240 20 6 0 2.047281 9.496755 4.029118 21 6 0 2.560833 7.839702 6.471364 22 6 0 2.201603 7.117190 7.595874 23 6 0 1.753348 5.496160 9.349037 24 6 0 1.635895 6.839036 9.731223 25 6 0 1.266572 7.314691 11.074062 26 6 0 1.078545 6.427622 12.143040 27 6 0 0.727792 6.898029 13.398740 28 6 0 0.560135 8.274458 13.603994 29 6 0 0.748142 9.170792 12.542204 30 6 0 1.098303 8.689878 11.291069 31 6 0 0.197996 8.763488 14.898062 32 1 0 5.368834 7.893641 0.485284 33 1 0 4.809626 5.058647 3.484113 34 1 0 1.179782 6.320351 3.182983 35 1 0 -0.313686 10.013200 1.654327 36 1 0 2.573272 8.916984 6.600305 37 1 0 1.594814 4.613720 9.953844 38 1 0 1.209298 5.359451 12.007182 39 1 0 0.584585 6.206681 14.221888 40 1 0 0.618396 10.235450 12.703570 41 1 0 1.245198 9.375153 10.463899 42 1 0 4.669886 8.593174 4.962547 43 1 0 4.995838 6.929229 5.511915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072942 0.000000 3 F 5.682142 5.444922 0.000000 4 O 2.797634 4.946934 4.251649 0.000000 5 H 2.788093 4.454080 4.581930 0.966850 0.000000 6 N 6.827983 5.686803 5.637962 4.206752 4.801652 7 N 6.507162 5.418778 3.634230 4.011443 4.668787 8 N 5.299915 5.482633 3.727529 2.862971 3.648709 9 N 2.602791 7.633366 4.759592 4.206248 4.244903 10 N 9.351426 14.602940 11.593215 11.724485 11.627571 11 C 7.258940 5.517904 4.878264 4.605122 5.199707 12 C 5.557165 5.638672 5.000658 3.046899 3.767526 13 C 4.265396 5.830751 3.002322 2.352199 3.202821 14 C 3.334037 4.916004 2.865332 1.409220 1.951885 15 C 4.540700 3.622115 2.369006 2.466450 2.529943 16 C 5.043717 2.347612 3.636965 2.790142 2.493680 17 C 6.328711 1.345721 4.100126 4.177554 3.824335 18 C 7.066804 2.373096 3.634695 5.068744 4.830074 19 C 6.715869 3.614394 2.371503 4.879710 4.833777 20 C 5.556727 4.080994 1.368768 3.769568 3.885909 21 C 2.813262 5.813210 2.885594 2.395096 2.683481 22 C 1.773963 6.656227 4.197727 2.868200 2.973359 23 C 1.689869 8.393709 6.621866 4.439007 4.361508 24 C 2.561718 8.531436 6.084318 4.902227 4.863767 25 C 3.993586 9.755264 7.085664 6.361593 6.299705 26 C 4.683540 10.829828 8.441379 7.309238 7.214576 27 C 6.062333 12.004922 9.454588 8.649361 8.547181 28 C 6.767857 12.214023 9.307344 9.140465 9.055343 29 C 6.317851 11.278836 8.101063 8.409464 8.352574 30 C 5.008947 10.023355 6.900308 7.025707 6.984599 31 C 8.192170 13.522311 10.550441 10.565157 10.472823 32 H 8.305380 5.813456 5.451673 5.622427 6.156341 33 H 4.992178 6.022853 5.595409 2.745503 3.461188 34 H 4.751151 2.555315 4.536014 2.442583 1.991338 35 H 8.053126 2.598281 4.542404 6.110880 5.808725 36 H 3.761275 6.102059 2.215628 3.376323 3.646474 37 H 2.422489 9.160250 7.689709 5.211204 5.089270 38 H 4.394774 10.865330 8.828336 7.153550 7.045571 39 H 6.748849 12.859963 10.481459 9.432933 9.314921 40 H 7.152691 11.636394 8.231022 9.040739 8.996807 41 H 4.962068 9.355653 5.958157 6.595525 6.586712 42 H 4.930493 6.230930 2.336093 3.303880 4.065271 43 H 3.907845 6.725403 3.893523 2.531742 3.474447 6 7 8 9 10 6 N 0.000000 7 N 2.263551 0.000000 8 N 2.189885 1.352282 0.000000 9 N 8.017421 6.943905 6.036176 0.000000 10 N 15.570189 14.371772 13.536206 7.604903 0.000000 11 C 1.359502 1.320721 2.081500 8.021445 15.533500 12 C 1.320008 2.208199 1.347753 6.800249 14.321102 13 C 3.595791 2.431462 1.441298 4.676968 12.115563 14 C 4.354445 3.396495 2.485245 3.781214 11.376913 15 C 4.508435 3.317745 2.959167 4.648620 12.064438 16 C 4.490197 3.861120 3.568828 5.575719 12.911123 17 C 5.204864 4.489007 4.561841 6.614622 13.694470 18 C 5.913132 4.718201 5.058883 6.856844 13.668108 19 C 5.884288 4.247175 4.615826 6.142612 12.903269 20 C 5.219324 3.514508 3.596447 5.046628 12.117168 21 C 5.779442 4.611199 3.774422 2.380811 9.932679 22 C 6.748931 5.847998 4.853771 1.340659 8.902498 23 C 8.466520 7.978987 6.817001 2.306314 7.773492 24 C 8.875893 8.029773 7.005690 1.341122 6.860648 25 C 10.297908 9.337640 8.368778 2.437922 5.389212 26 C 11.291039 10.501875 9.453073 3.718489 4.831692 27 C 12.610215 11.724118 10.720526 4.859763 3.508435 28 C 13.021403 11.910453 11.023167 5.061150 2.592651 29 C 12.177382 10.903316 10.114909 4.215567 3.511317 30 C 10.808509 9.582111 8.764337 2.830479 4.833055 31 C 14.425214 13.261715 12.405121 6.459308 1.162649 32 H 2.151857 2.099506 3.123817 8.972263 16.451293 33 H 2.150246 3.234783 2.134740 6.587055 14.010847 34 H 4.297546 4.213130 3.686604 5.782218 13.141604 35 H 6.755608 5.623662 6.073285 7.772602 14.323103 36 H 6.289124 4.769018 4.187911 2.556131 9.726839 37 H 9.181933 8.875340 7.661692 3.343363 7.713121 38 H 11.135235 10.560077 9.426198 4.078261 5.630445 39 H 13.405791 12.627896 11.576587 5.823510 3.489492 40 H 12.677420 11.249898 10.567306 4.853359 3.494077 41 H 10.217222 8.837855 8.125443 2.466300 5.652254 42 H 4.205603 2.495218 2.051398 4.784260 11.990568 43 H 3.979100 3.229666 2.077370 4.562541 11.826790 11 12 13 14 15 11 C 0.000000 12 C 2.088457 0.000000 13 C 3.467127 2.520382 0.000000 14 C 4.331209 3.272422 1.549100 0.000000 15 C 4.197933 3.789795 2.563925 1.567608 0.000000 16 C 4.359291 3.987295 3.594758 2.568909 1.398665 17 C 4.865110 4.992740 4.740678 3.842020 2.402044 18 C 5.270324 5.754747 5.126407 4.372845 2.805244 19 C 5.094463 5.582587 4.443669 3.856694 2.414448 20 C 4.555686 4.672263 3.167933 2.590067 1.395995 21 C 5.683086 4.650619 2.497721 1.477170 2.430247 22 C 6.841527 5.525111 3.573345 2.570400 3.619476 23 C 8.829354 7.179950 5.636244 4.736664 5.850175 24 C 9.032295 7.608860 5.684388 4.795287 5.765602 25 C 10.395460 9.033567 7.003010 6.163802 7.039588 26 C 11.501886 9.999979 8.121934 7.299671 8.250565 27 C 12.768041 11.322897 9.357382 8.558944 9.445783 28 C 13.035738 11.765456 9.617711 8.842168 9.597273 29 C 12.076951 10.963010 8.699193 7.936629 8.584321 30 C 10.733987 9.593228 7.358472 6.563256 7.254020 31 C 14.409161 13.173205 10.989904 10.236571 10.950798 32 H 1.081662 3.132520 4.454498 5.288966 4.951192 33 H 3.148755 1.080261 2.851373 3.381479 4.183784 34 H 4.495540 3.750950 3.826650 2.794635 2.179423 35 H 6.070046 6.719723 6.202507 5.456457 3.889313 36 H 5.966223 5.261960 2.903384 2.194330 2.670984 37 H 9.653218 7.895747 6.547703 5.682474 6.812160 38 H 11.472859 9.833360 8.165086 7.347390 8.390794 39 H 13.634114 12.106152 10.237516 9.447054 10.378438 40 H 12.468877 11.504807 9.151847 8.429699 8.954595 41 H 10.031582 9.052934 6.724252 5.950670 6.516525 42 H 3.743191 3.334149 1.087995 2.176597 2.831179 43 H 4.104631 2.768885 1.092930 2.152747 3.496361 16 17 18 19 20 16 C 0.000000 17 C 1.387625 0.000000 18 C 2.433546 1.397706 0.000000 19 C 2.781916 2.382444 1.379424 0.000000 20 C 2.399083 2.735342 2.385261 1.366844 0.000000 21 C 3.548615 4.683804 4.985480 4.265284 2.995684 22 C 4.494197 5.664592 6.085045 5.477538 4.290442 23 C 6.438225 7.627538 8.225698 7.781520 6.662785 24 C 6.545468 7.628215 7.995057 7.385098 6.304499 25 C 7.849941 8.842968 9.088887 8.419655 7.416343 26 C 8.972043 10.000522 10.339799 9.739716 8.728904 27 C 10.197084 11.162393 11.410189 10.767226 9.812454 28 C 10.434989 11.299399 11.376209 10.641047 9.766466 29 C 9.494090 10.295088 10.257368 9.451698 8.617810 30 C 8.168751 9.027532 9.058595 8.270206 7.368008 31 C 11.794465 12.610678 12.625824 11.871948 11.049501 32 H 5.015812 5.263315 5.522354 5.419056 5.114827 33 H 4.315118 5.463074 6.371369 6.249211 5.255890 34 H 1.083455 2.129217 3.399102 3.863833 3.399712 35 H 3.400005 2.144701 1.089376 2.175051 3.388291 36 H 3.947444 4.863624 4.854315 3.899636 2.687713 37 H 7.294970 8.489238 9.166252 8.793328 7.690977 38 H 9.016853 10.113434 10.591135 10.078527 9.026019 39 H 11.078711 12.067791 12.376045 11.775398 10.810025 40 H 9.909681 10.613257 10.434884 9.566238 8.822329 41 H 7.502995 8.294238 8.211684 7.350243 6.485717 42 H 4.062439 5.021582 5.109818 4.182254 2.926739 43 H 4.460128 5.698394 6.168071 5.493029 4.181491 21 22 23 24 25 21 C 0.000000 22 C 1.384049 0.000000 23 C 3.798056 2.429456 0.000000 24 C 3.533203 2.226457 1.401135 0.000000 25 C 4.809946 3.607087 2.553374 1.471687 0.000000 26 C 6.029847 4.734288 3.021495 2.509335 1.401771 27 C 7.227401 5.991111 4.406483 3.778731 2.422400 28 C 7.420661 6.334918 5.219900 4.268026 2.796562 29 C 6.474006 5.549415 4.970883 3.758564 2.422668 30 C 5.107969 4.164743 3.794787 2.479464 1.402336 31 C 8.800319 7.748979 6.624668 5.698007 4.226564 32 H 6.612181 7.822706 9.868424 10.026685 11.370398 33 H 4.659936 5.286394 6.627940 7.229712 8.674693 34 H 3.876748 4.599204 6.247278 6.584567 7.953953 35 H 6.015879 7.072166 9.158868 8.894518 9.925249 36 H 1.085042 2.090109 4.464286 3.872879 4.928419 37 H 4.844359 3.492216 1.081491 2.236801 2.942427 38 H 6.214787 4.851181 2.716692 2.747935 2.167247 39 H 8.163513 6.880977 5.061178 4.655234 3.406113 40 H 6.953637 6.190206 5.916239 4.626638 3.406796 41 H 4.475359 3.773416 4.067889 2.668585 2.149013 42 H 2.700436 3.899405 6.110564 5.917971 7.111096 43 H 2.771056 3.490840 5.224073 5.394433 6.707718 26 27 28 29 30 26 C 0.000000 27 C 1.386035 0.000000 28 C 2.411211 1.401712 0.000000 29 C 2.791680 2.428892 1.402197 0.000000 30 C 2.417447 2.791108 2.410772 1.385363 0.000000 31 C 3.717766 2.451242 1.430002 2.453288 3.718383 32 H 12.508360 13.758193 13.977452 12.975024 11.646305 33 H 9.527438 10.878627 11.437290 10.744971 9.375943 34 H 8.961271 10.242055 10.620732 9.793178 8.447624 35 H 11.171741 12.195090 12.107078 10.971919 9.829124 36 H 6.257240 7.328076 7.315546 6.221068 4.922436 37 H 2.889525 4.223400 5.272111 5.308801 4.318537 38 H 1.084686 2.129673 3.386516 3.876240 3.408356 39 H 2.148120 1.084455 2.158262 3.410871 3.875549 40 H 3.876272 3.410808 2.158622 1.084606 2.148083 41 H 3.396355 3.875196 3.397210 2.146668 1.084153 42 H 8.315457 9.464829 9.574249 8.553650 7.267444 43 H 7.718070 8.967675 9.325601 8.514252 7.189526 31 32 33 34 35 31 C 0.000000 32 H 15.336961 0.000000 33 H 12.855785 4.164478 0.000000 34 H 12.007326 5.225034 3.854652 0.000000 35 H 13.312405 6.176587 7.358264 4.266659 0.000000 36 H 8.632396 6.801168 5.440468 4.512472 5.830859 37 H 6.604314 10.707695 7.238121 6.994954 10.083587 38 H 4.579016 12.509117 9.257189 8.876412 11.452444 39 H 2.672812 14.643400 11.596067 11.055524 13.162070 40 H 2.675669 13.316803 11.373833 10.309448 11.090714 41 H 4.597017 10.898257 8.947333 7.896064 8.969158 42 H 10.896846 4.585167 3.833820 4.529172 6.147908 43 H 10.699698 5.131884 2.765091 4.511866 7.251407 36 37 38 39 40 36 H 0.000000 37 H 5.542714 0.000000 38 H 6.614438 2.218318 0.000000 39 H 8.330015 4.666293 2.452140 0.000000 40 H 6.542915 6.333896 4.960796 4.305510 0.000000 41 H 4.111090 4.801419 4.302194 4.959648 2.479742 42 H 2.680092 7.085560 8.488788 10.398098 8.890167 43 H 3.317316 6.054690 7.680533 9.790039 9.045054 41 42 43 41 H 0.000000 42 H 6.527239 0.000000 43 H 6.676225 1.782348 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): 0.3150512 0.0583377 0.0552083 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 2801.3845158632 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-83015.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= 37192323. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 35. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 3402 2701. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 35. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2529 1384. Error on total polarization charges = 0.00821 SCF Done: E(RAPF) = -1753.54017657 A.U. after 5 cycles NFock= 5 Conv=0.52D-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 0.000000416 -0.000000010 0.000000042 2 9 -0.000001091 -0.000000425 0.000000547 3 9 -0.000000716 0.000000087 -0.000000183 4 8 -0.000000203 -0.000000044 -0.000000081 5 1 -0.000000134 -0.000000083 0.000000135 6 7 -0.000000917 0.000000202 -0.000000571 7 7 -0.000000995 0.000000220 -0.000000606 8 7 -0.000000673 0.000000220 -0.000000503 9 7 0.000000386 -0.000000003 0.000000016 10 7 0.000001685 -0.000000054 0.000000451 11 6 -0.000001106 0.000000296 -0.000000612 12 6 -0.000000623 0.000000241 -0.000000564 13 6 -0.000000428 0.000000206 -0.000000462 14 6 -0.000000303 0.000000157 -0.000000174 15 6 -0.000000627 -0.000000146 0.000000082 16 6 -0.000000781 -0.000000179 0.000000167 17 6 -0.000001035 -0.000000357 0.000000316 18 6 -0.000001191 -0.000000340 0.000000341 19 6 -0.000001065 -0.000000195 0.000000164 20 6 -0.000000930 -0.000000089 -0.000000151 21 6 -0.000000144 -0.000000015 -0.000000070 22 6 0.000000218 0.000000105 0.000000028 23 6 0.000000796 0.000000005 0.000000143 24 6 0.000000628 0.000000007 0.000000123 25 6 0.000000909 -0.000000012 0.000000211 26 6 0.000001239 -0.000000022 0.000000253 27 6 0.000001444 0.000000026 0.000000347 28 6 0.000001306 -0.000000035 0.000000331 29 6 0.000000951 -0.000000045 0.000000275 30 6 0.000000768 -0.000000014 0.000000201 31 6 0.000001530 -0.000000069 0.000000310 32 1 -0.000001373 0.000000238 -0.000000678 33 1 -0.000000403 0.000000253 -0.000000480 34 1 -0.000000616 -0.000000208 0.000000255 35 1 -0.000001399 -0.000000446 0.000000455 36 1 -0.000000225 0.000000044 -0.000000130 37 1 0.000001013 -0.000000006 0.000000200 38 1 0.000001348 0.000000010 0.000000254 39 1 0.000001702 -0.000000013 0.000000354 40 1 0.000000873 -0.000000062 0.000000249 41 1 0.000000509 -0.000000029 0.000000136 42 1 -0.000000520 0.000000260 -0.000000546 43 1 -0.000000222 0.000000325 -0.000000575 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001702 RMS 0.000000583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000073 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 58 DE= 6.96D-11 DEPred=-5.40D-12 R=-1.29D+01 Trust test=-1.29D+01 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 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 --- 0.00064 0.00324 0.00461 0.00565 0.00878 Eigenvalues --- 0.01196 0.01501 0.01530 0.01709 0.01786 Eigenvalues --- 0.01815 0.01869 0.01937 0.02023 0.02063 Eigenvalues --- 0.02064 0.02111 0.02127 0.02132 0.02168 Eigenvalues --- 0.02171 0.02178 0.02201 0.02207 0.02252 Eigenvalues --- 0.02294 0.02335 0.02450 0.02478 0.02496 Eigenvalues --- 0.02521 0.03849 0.04477 0.04881 0.05497 Eigenvalues --- 0.05766 0.06253 0.06522 0.07205 0.07347 Eigenvalues --- 0.07722 0.08346 0.09441 0.11940 0.12740 Eigenvalues --- 0.15114 0.15674 0.15847 0.15939 0.15959 Eigenvalues --- 0.15993 0.16003 0.16006 0.16020 0.16069 Eigenvalues --- 0.16185 0.16646 0.18794 0.20734 0.22035 Eigenvalues --- 0.22680 0.22964 0.23137 0.23337 0.23711 Eigenvalues --- 0.23906 0.24217 0.24321 0.24751 0.24970 Eigenvalues --- 0.25064 0.25125 0.25396 0.25814 0.25957 Eigenvalues --- 0.27352 0.28227 0.31567 0.33068 0.34306 Eigenvalues --- 0.34442 0.34644 0.34968 0.35209 0.35321 Eigenvalues --- 0.35355 0.35378 0.35445 0.35531 0.35704 Eigenvalues --- 0.35827 0.35914 0.36293 0.36953 0.39723 Eigenvalues --- 0.40329 0.40911 0.41330 0.41724 0.42373 Eigenvalues --- 0.43122 0.43915 0.44690 0.45503 0.45656 Eigenvalues --- 0.46267 0.46539 0.46731 0.47138 0.48486 Eigenvalues --- 0.49360 0.50114 0.51519 0.51969 0.52209 Eigenvalues --- 0.53351 0.54177 0.54521 0.55669 0.56857 Eigenvalues --- 0.59848 0.66127 1.26279 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-7.83982863D-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= 6.44085523D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005393 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35230 0.00000 0.00000 0.00000 0.00000 3.35230 R2 3.19339 0.00000 0.00000 -0.00000 -0.00000 3.19339 R3 2.54305 -0.00000 0.00000 -0.00000 -0.00000 2.54305 R4 2.58660 0.00000 0.00000 0.00000 0.00000 2.58660 R5 1.82708 -0.00000 0.00000 -0.00000 -0.00000 1.82708 R6 2.66304 0.00000 0.00000 0.00000 0.00000 2.66304 R7 2.56909 0.00000 0.00000 0.00000 0.00000 2.56909 R8 2.49445 -0.00000 0.00000 -0.00000 -0.00000 2.49445 R9 2.55544 0.00000 0.00000 0.00000 0.00000 2.55544 R10 2.49580 -0.00000 0.00000 -0.00000 -0.00000 2.49580 R11 2.54688 0.00000 0.00000 0.00000 0.00000 2.54688 R12 2.72366 -0.00000 0.00000 -0.00000 -0.00000 2.72366 R13 2.53348 -0.00000 0.00000 0.00000 0.00000 2.53348 R14 2.53435 0.00000 0.00000 -0.00000 -0.00000 2.53435 R15 2.19709 0.00000 0.00000 0.00000 0.00000 2.19709 R16 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 R17 2.04140 -0.00000 0.00000 0.00000 0.00000 2.04140 R18 2.92738 -0.00000 0.00000 0.00000 0.00000 2.92738 R19 2.05601 -0.00000 0.00000 0.00000 0.00000 2.05601 R20 2.06534 -0.00000 0.00000 -0.00000 -0.00000 2.06534 R21 2.96235 0.00000 0.00000 -0.00000 -0.00000 2.96235 R22 2.79145 -0.00000 0.00000 0.00000 0.00000 2.79145 R23 2.64309 0.00000 0.00000 -0.00000 -0.00000 2.64309 R24 2.63805 0.00000 0.00000 0.00000 0.00000 2.63805 R25 2.62223 -0.00000 0.00000 0.00000 0.00000 2.62223 R26 2.04743 -0.00000 0.00000 -0.00000 -0.00000 2.04743 R27 2.64128 -0.00000 0.00000 -0.00000 -0.00000 2.64128 R28 2.60673 -0.00000 0.00000 0.00000 0.00000 2.60673 R29 2.05862 -0.00000 0.00000 -0.00000 -0.00000 2.05862 R30 2.58296 -0.00000 0.00000 -0.00000 -0.00000 2.58296 R31 2.61547 -0.00000 0.00000 -0.00000 -0.00000 2.61547 R32 2.05043 -0.00000 0.00000 -0.00000 -0.00000 2.05043 R33 2.64776 0.00000 0.00000 -0.00000 -0.00000 2.64776 R34 2.04372 0.00000 0.00000 0.00000 0.00000 2.04372 R35 2.78109 0.00000 0.00000 -0.00000 -0.00000 2.78109 R36 2.64896 0.00000 0.00000 -0.00000 -0.00000 2.64896 R37 2.65003 -0.00000 0.00000 -0.00000 -0.00000 2.65003 R38 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R39 2.04976 -0.00000 0.00000 0.00000 0.00000 2.04976 R40 2.64885 -0.00000 0.00000 -0.00000 -0.00000 2.64885 R41 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 R42 2.64977 -0.00000 0.00000 0.00000 0.00000 2.64977 R43 2.70231 -0.00000 0.00000 -0.00000 -0.00000 2.70231 R44 2.61796 -0.00000 0.00000 0.00000 0.00000 2.61796 R45 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R46 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 A1 1.55406 0.00000 0.00000 -0.00000 -0.00000 1.55406 A2 1.90318 -0.00000 0.00000 -0.00000 -0.00000 1.90318 A3 1.78730 -0.00000 0.00000 0.00000 0.00000 1.78730 A4 1.78511 0.00000 0.00000 0.00000 0.00000 1.78511 A5 1.91530 -0.00000 0.00000 -0.00000 -0.00000 1.91530 A6 2.11135 0.00000 0.00000 0.00000 0.00000 2.11135 A7 2.25599 0.00000 0.00000 0.00000 0.00000 2.25599 A8 1.95899 0.00000 0.00000 -0.00000 -0.00000 1.95899 A9 2.01127 -0.00000 0.00000 -0.00000 -0.00000 2.01127 A10 2.15100 -0.00000 0.00000 -0.00000 -0.00000 2.15100 A11 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 A12 1.92579 0.00000 0.00000 0.00000 0.00000 1.92579 A13 2.21563 0.00000 0.00000 0.00000 0.00000 2.21563 A14 2.14177 -0.00000 0.00000 -0.00000 -0.00000 2.14177 A15 1.96121 -0.00000 0.00000 0.00000 0.00000 1.96121 A16 1.87759 0.00000 0.00000 0.00000 0.00000 1.87759 A17 1.90844 0.00000 0.00000 -0.00000 -0.00000 1.90844 A18 1.92025 0.00000 0.00000 -0.00000 -0.00000 1.92025 A19 1.88301 -0.00000 0.00000 -0.00000 -0.00000 1.88301 A20 1.91322 -0.00000 0.00000 -0.00000 -0.00000 1.91322 A21 1.83668 -0.00000 0.00000 -0.00000 -0.00000 1.83668 A22 1.95111 0.00000 0.00000 0.00000 0.00000 1.95111 A23 1.95709 -0.00000 0.00000 -0.00000 -0.00000 1.95709 A24 1.93205 0.00000 0.00000 0.00000 0.00000 1.93205 A25 1.94124 0.00000 0.00000 -0.00000 -0.00000 1.94124 A26 1.84783 -0.00000 0.00000 0.00000 0.00000 1.84783 A27 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A28 2.12471 -0.00000 0.00000 0.00000 0.00000 2.12471 A29 2.06449 -0.00000 0.00000 -0.00000 -0.00000 2.06449 A30 2.07877 0.00000 0.00000 0.00000 0.00000 2.07877 A31 2.13463 -0.00000 0.00000 -0.00000 -0.00000 2.13463 A32 2.06800 0.00000 0.00000 0.00000 0.00000 2.06800 A33 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 A34 2.09014 -0.00000 0.00000 -0.00000 -0.00000 2.09014 A35 2.12551 -0.00000 0.00000 0.00000 0.00000 2.12551 A36 2.06223 0.00000 0.00000 0.00000 0.00000 2.06223 A37 2.07059 -0.00000 0.00000 -0.00000 -0.00000 2.07059 A38 2.14851 -0.00000 0.00000 0.00000 0.00000 2.14851 A39 2.10451 -0.00000 0.00000 -0.00000 -0.00000 2.10451 A40 2.05822 -0.00000 0.00000 -0.00000 -0.00000 2.05822 A41 2.09790 -0.00000 0.00000 -0.00000 -0.00000 2.09790 A42 2.12628 0.00000 0.00000 0.00000 0.00000 2.12628 A43 2.23152 0.00000 0.00000 -0.00000 -0.00000 2.23152 A44 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 A45 2.00945 0.00000 0.00000 0.00000 0.00000 2.00945 A46 1.96576 -0.00000 0.00000 0.00000 0.00000 1.96576 A47 2.19048 -0.00000 0.00000 -0.00000 -0.00000 2.19048 A48 2.12573 0.00000 0.00000 0.00000 0.00000 2.12573 A49 1.94786 -0.00000 0.00000 -0.00000 -0.00000 1.94786 A50 2.09933 0.00000 0.00000 0.00000 0.00000 2.09933 A51 2.23596 0.00000 0.00000 -0.00000 -0.00000 2.23596 A52 1.99805 0.00000 0.00000 0.00000 0.00000 1.99805 A53 2.09594 -0.00000 0.00000 0.00000 0.00000 2.09594 A54 2.18914 -0.00000 0.00000 -0.00000 -0.00000 2.18914 A55 2.12346 0.00000 0.00000 -0.00000 -0.00000 2.12346 A56 2.08089 -0.00000 0.00000 0.00000 0.00000 2.08089 A57 2.07884 0.00000 0.00000 0.00000 0.00000 2.07884 A58 2.10604 -0.00000 0.00000 -0.00000 -0.00000 2.10604 A59 2.10773 0.00000 0.00000 -0.00000 -0.00000 2.10773 A60 2.06940 0.00000 0.00000 0.00000 0.00000 2.06940 A61 2.09001 0.00000 0.00000 -0.00000 -0.00000 2.09001 A62 2.09985 -0.00000 0.00000 0.00000 0.00000 2.09986 A63 2.09332 0.00000 0.00000 0.00000 0.00000 2.09332 A64 2.09530 0.00000 0.00000 0.00000 0.00000 2.09530 A65 2.09279 -0.00000 0.00000 -0.00000 -0.00000 2.09279 A66 2.09509 -0.00000 0.00000 -0.00000 -0.00000 2.09509 A67 2.08961 0.00000 0.00000 -0.00000 -0.00000 2.08961 A68 2.09299 0.00000 0.00000 0.00000 0.00000 2.09299 A69 2.10059 -0.00000 0.00000 0.00000 0.00000 2.10059 A70 2.10656 -0.00000 0.00000 -0.00000 -0.00000 2.10656 A71 2.07776 -0.00000 0.00000 0.00000 0.00000 2.07776 A72 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A73 3.14104 -0.00000 0.00000 -0.00000 -0.00000 3.14103 A74 3.14140 0.00000 0.00000 -0.00000 -0.00000 3.14140 D1 -0.00587 -0.00000 0.00000 -0.00000 -0.00000 -0.00587 D2 3.08322 -0.00000 0.00000 -0.00000 -0.00000 3.08322 D3 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D4 3.13368 0.00000 0.00000 -0.00001 -0.00001 3.13367 D5 -2.88767 -0.00000 0.00000 -0.00000 -0.00000 -2.88767 D6 -0.78937 0.00000 0.00000 -0.00000 -0.00000 -0.78937 D7 1.28275 -0.00000 0.00000 -0.00000 -0.00000 1.28275 D8 0.00254 -0.00000 0.00000 -0.00000 -0.00000 0.00254 D9 3.13691 0.00000 0.00000 -0.00000 -0.00000 3.13691 D10 -0.00479 0.00000 0.00000 0.00000 0.00000 -0.00479 D11 3.13760 0.00000 0.00000 -0.00000 -0.00000 3.13760 D12 -0.00371 -0.00000 0.00000 -0.00000 -0.00000 -0.00371 D13 -3.11300 -0.00000 0.00000 -0.00000 -0.00000 -3.11301 D14 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D15 -3.13381 0.00000 0.00000 0.00000 0.00000 -3.13381 D16 0.00565 0.00000 0.00000 0.00000 0.00000 0.00565 D17 -3.13670 0.00000 0.00000 0.00000 0.00000 -3.13670 D18 3.11148 0.00000 0.00000 0.00000 0.00000 3.11148 D19 -0.03087 0.00000 0.00000 0.00000 0.00000 -0.03087 D20 1.78451 0.00000 0.00000 -0.00000 -0.00000 1.78451 D21 -0.33168 -0.00000 0.00000 -0.00000 -0.00000 -0.33168 D22 -2.40829 -0.00000 0.00000 -0.00000 -0.00000 -2.40829 D23 -1.31783 0.00000 0.00000 -0.00000 -0.00000 -1.31783 D24 2.84917 -0.00000 0.00000 -0.00000 -0.00000 2.84917 D25 0.77256 -0.00000 0.00000 -0.00000 -0.00000 0.77256 D26 0.01029 0.00000 0.00000 0.00000 0.00000 0.01030 D27 -3.08101 0.00000 0.00000 0.00001 0.00001 -3.08101 D28 -0.01048 0.00000 0.00000 -0.00000 -0.00000 -0.01049 D29 3.14124 -0.00000 0.00000 0.00000 0.00000 3.14124 D30 1.13830 0.00000 0.00000 -0.00000 -0.00000 1.13830 D31 -0.97253 -0.00000 0.00000 -0.00000 -0.00000 -0.97254 D32 -3.02177 -0.00000 0.00000 -0.00000 -0.00000 -3.02178 D33 -3.05331 0.00000 0.00000 -0.00000 -0.00000 -3.05331 D34 1.11904 -0.00000 0.00000 -0.00000 -0.00000 1.11904 D35 -0.93020 -0.00000 0.00000 -0.00000 -0.00000 -0.93020 D36 -0.96681 0.00000 0.00000 -0.00000 -0.00000 -0.96681 D37 -3.07764 -0.00000 0.00000 -0.00000 -0.00000 -3.07764 D38 1.15631 -0.00000 0.00000 -0.00000 -0.00000 1.15630 D39 -0.04753 0.00000 0.00000 -0.00000 -0.00000 -0.04753 D40 -3.13099 0.00000 0.00000 -0.00000 -0.00000 -3.13099 D41 1.99401 -0.00000 0.00000 -0.00000 -0.00000 1.99401 D42 -1.08944 -0.00000 0.00000 -0.00000 -0.00000 -1.08945 D43 -2.18343 0.00000 0.00000 -0.00000 -0.00000 -2.18343 D44 1.01629 0.00000 0.00000 -0.00000 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-3.11027 0.00000 0.00000 -0.00000 -0.00000 -3.11027 D64 0.09459 0.00000 0.00000 -0.00000 -0.00000 0.09458 D65 0.09164 0.00000 0.00000 -0.00000 -0.00000 0.09164 D66 -2.98669 0.00000 0.00000 -0.00000 -0.00000 -2.98669 D67 -0.04002 -0.00000 0.00000 0.00000 0.00000 -0.04002 D68 3.03529 0.00000 0.00000 0.00000 0.00000 3.03529 D69 3.05567 0.00000 0.00000 0.00000 0.00000 3.05567 D70 -0.04259 -0.00000 0.00000 0.00000 0.00000 -0.04259 D71 0.07943 0.00000 0.00000 -0.00000 -0.00000 0.07943 D72 -3.11918 0.00000 0.00000 -0.00001 -0.00001 -3.11919 D73 -3.07156 0.00000 0.00000 0.00000 0.00000 -3.07156 D74 0.01301 0.00000 0.00000 -0.00000 -0.00000 0.01300 D75 0.00590 -0.00000 0.00000 0.00000 0.00000 0.00590 D76 3.13674 -0.00000 0.00000 -0.00000 -0.00000 3.13673 D77 -3.12698 -0.00000 0.00000 0.00001 0.00001 -3.12697 D78 0.00386 0.00000 0.00000 0.00001 0.00001 0.00386 D79 -3.07758 0.00000 0.00000 0.00008 0.00008 -3.07750 D80 0.06392 0.00000 0.00000 0.00008 0.00008 0.06400 D81 0.07533 0.00000 0.00000 0.00009 0.00009 0.07542 D82 -3.06636 0.00000 0.00000 0.00008 0.00008 -3.06628 D83 -3.13895 -0.00000 0.00000 0.00000 0.00000 -3.13895 D84 0.00829 0.00000 0.00000 0.00001 0.00001 0.00830 D85 0.00274 -0.00000 0.00000 0.00000 0.00000 0.00274 D86 -3.13321 0.00000 0.00000 0.00001 0.00001 -3.13320 D87 3.13923 -0.00000 0.00000 -0.00000 -0.00000 3.13923 D88 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00124 D89 -0.00245 -0.00000 0.00000 -0.00000 -0.00000 -0.00245 D90 3.14026 0.00000 0.00000 -0.00000 -0.00000 3.14026 D91 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00102 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13505 -0.00000 0.00000 -0.00001 -0.00001 3.13504 D94 -0.00463 -0.00000 0.00000 -0.00001 -0.00001 -0.00463 D95 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D96 3.14135 -0.00000 0.00000 0.00000 0.00000 3.14135 D97 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D98 -0.00215 -0.00000 0.00000 -0.00000 -0.00000 -0.00215 D99 0.00130 -0.00000 0.00000 0.00000 0.00000 0.00130 D100 -3.14099 -0.00000 0.00000 0.00000 0.00000 -3.14099 D101 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D102 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D103 0.00045 0.00000 0.00000 0.00000 0.00000 0.00045 D104 3.14091 0.00000 0.00000 0.00000 0.00000 3.14092 D105 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14043 D106 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000331 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-1.024420D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188293 5.347830 7.722854 2 9 0 -0.344088 7.422929 1.453270 3 9 0 2.950021 10.166725 4.809994 4 8 0 2.719509 5.927455 5.037971 5 1 0 1.771447 5.742813 4.994539 6 7 0 5.179228 6.080563 1.628706 7 7 0 4.919265 8.144653 2.520677 8 7 0 4.750541 7.192471 3.465954 9 7 0 1.879729 7.719600 8.749509 10 7 0 -0.096599 9.160457 15.950385 11 6 0 5.173801 7.427102 1.441494 12 6 0 4.904911 5.972054 2.915328 13 6 0 4.413370 7.545198 4.822140 14 6 0 2.912821 7.320034 5.134173 15 6 0 2.012013 8.104095 4.118700 16 6 0 1.196085 7.402893 3.224920 17 6 0 0.435491 8.112380 2.306429 18 6 0 0.408458 9.509786 2.296054 19 6 0 1.248424 10.183517 3.158233 20 6 0 2.047298 9.496766 4.029115 21 6 0 2.560820 7.839703 6.471361 22 6 0 2.201586 7.117192 7.595871 23 6 0 1.753328 5.496161 9.349033 24 6 0 1.635886 6.839038 9.731222 25 6 0 1.266570 7.314692 11.074063 26 6 0 1.078640 6.427627 12.143062 27 6 0 0.727891 6.898032 13.398765 28 6 0 0.560142 8.274453 13.603999 29 6 0 0.748054 9.170781 12.542188 30 6 0 1.098212 8.689871 11.291050 31 6 0 0.198008 8.763480 14.898069 32 1 0 5.368857 7.893612 0.485297 33 1 0 4.809600 5.058626 3.484124 34 1 0 1.179771 6.320373 3.182969 35 1 0 -0.313646 10.013242 1.654307 36 1 0 2.573266 8.916985 6.600304 37 1 0 1.594784 4.613723 9.953838 38 1 0 1.209472 5.359464 12.007220 39 1 0 0.584761 6.206689 14.221930 40 1 0 0.618237 10.235433 12.703539 41 1 0 1.245034 9.375141 10.463864 42 1 0 4.669888 8.593155 4.962555 43 1 0 4.995818 6.929206 5.511925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072954 0.000000 3 F 5.682141 5.444922 0.000000 4 O 2.797633 4.946934 4.251649 0.000000 5 H 2.788095 4.454084 4.581930 0.966850 0.000000 6 N 6.827974 5.686805 5.637968 4.206751 4.801654 7 N 6.507156 5.418775 3.634235 4.011442 4.668788 8 N 5.299907 5.482633 3.727532 2.862970 3.648709 9 N 2.602792 7.633379 4.759593 4.206248 4.244904 10 N 9.351423 14.602966 11.593221 11.724484 11.627572 11 C 7.258933 5.517903 4.878271 4.605121 5.199708 12 C 5.557156 5.638674 5.000662 3.046898 3.767528 13 C 4.265388 5.830750 3.002323 2.352199 3.202822 14 C 3.334036 4.916004 2.865331 1.409220 1.951885 15 C 4.540705 3.622115 2.369006 2.466450 2.529944 16 C 5.043726 2.347612 3.636965 2.790142 2.493683 17 C 6.328721 1.345721 4.100126 4.177555 3.824338 18 C 7.066813 2.373096 3.634695 5.068744 4.830077 19 C 6.715876 3.614394 2.371503 4.879710 4.833779 20 C 5.556731 4.080994 1.368768 3.769568 3.885911 21 C 2.813262 5.813212 2.885593 2.395096 2.683479 22 C 1.773963 6.656236 4.197727 2.868200 2.973359 23 C 1.689869 8.393728 6.621866 4.439006 4.361512 24 C 2.561718 8.531455 6.084319 4.902226 4.863769 25 C 3.993585 9.755286 7.085666 6.361592 6.299707 26 C 4.683539 10.829887 8.441375 7.309237 7.214592 27 C 6.062332 12.004978 9.454586 8.649360 8.547195 28 C 6.767855 12.214047 9.307348 9.140464 9.055344 29 C 6.317850 11.278824 8.101074 8.409463 8.352563 30 C 5.008946 10.023338 6.900318 7.025706 6.984586 31 C 8.192168 13.522336 10.550447 10.565157 10.472824 32 H 8.305374 5.813455 5.451680 5.622425 6.156343 33 H 4.992166 6.022856 5.595412 2.745503 3.461190 34 H 4.751159 2.555315 4.536013 2.442583 1.991342 35 H 8.053137 2.598281 4.542404 6.110881 5.808728 36 H 3.761275 6.102059 2.215627 3.376323 3.646472 37 H 2.422490 9.160269 7.689710 5.211204 5.089274 38 H 4.394772 10.865418 8.828326 7.153548 7.045599 39 H 6.748848 12.860042 10.481455 9.432933 9.314942 40 H 7.152689 11.636357 8.231038 9.040738 8.996789 41 H 4.962067 9.355600 5.958174 6.595523 6.586686 42 H 4.930487 6.230928 2.336095 3.303880 4.065271 43 H 3.907832 6.725403 3.893523 2.531742 3.474447 6 7 8 9 10 6 N 0.000000 7 N 2.263551 0.000000 8 N 2.189885 1.352282 0.000000 9 N 8.017417 6.943903 6.036172 0.000000 10 N 15.570183 14.371771 13.536201 7.604904 0.000000 11 C 1.359502 1.320721 2.081500 8.021443 15.533498 12 C 1.320008 2.208199 1.347753 6.800244 14.321094 13 C 3.595791 2.431462 1.441298 4.676963 12.115557 14 C 4.354446 3.396495 2.485245 3.781214 11.376915 15 C 4.508438 3.317746 2.959168 4.648626 12.064448 16 C 4.490199 3.861118 3.568828 5.575728 12.911139 17 C 5.204867 4.489006 4.561841 6.614634 13.694492 18 C 5.913136 4.718201 5.058884 6.856856 13.668133 19 C 5.884293 4.247177 4.615828 6.142621 12.903290 20 C 5.219329 3.514511 3.596449 5.046634 12.117181 21 C 5.779442 4.611200 3.774422 2.380812 9.932681 22 C 6.748927 5.847995 4.853767 1.340659 8.902499 23 C 8.466509 7.978980 6.816992 2.306314 7.773489 24 C 8.875885 8.029768 7.005681 1.341122 6.860647 25 C 10.297900 9.337635 8.368770 2.437923 5.389211 26 C 11.291013 10.501851 9.453044 3.718487 4.831692 27 C 12.610192 11.724098 10.720501 4.859762 3.508435 28 C 13.021396 11.910450 11.023161 5.061151 2.592651 29 C 12.177391 10.903331 10.114921 4.215570 3.511317 30 C 10.808519 9.582127 8.764351 2.830482 4.833055 31 C 14.425207 13.261714 12.405115 6.459309 1.162649 32 H 2.151857 2.099506 3.123817 8.972263 16.451293 33 H 2.150246 3.234783 2.134740 6.587048 14.010834 34 H 4.297547 4.213128 3.686603 5.782226 13.141617 35 H 6.755611 5.623662 6.073286 7.772616 14.323134 36 H 6.289127 4.769021 4.187913 2.556131 9.726843 37 H 9.181922 8.875333 7.661683 3.343363 7.713114 38 H 11.135192 10.560035 9.426150 4.078256 5.630446 39 H 13.405758 12.627865 11.576550 5.823508 3.489492 40 H 12.677441 11.249928 10.567333 4.853363 3.494077 41 H 10.217248 8.837890 8.125476 2.466306 5.652254 42 H 4.205603 2.495218 2.051398 4.784256 11.990564 43 H 3.979099 3.229666 2.077370 4.562530 11.826776 11 12 13 14 15 11 C 0.000000 12 C 2.088457 0.000000 13 C 3.467127 2.520382 0.000000 14 C 4.331210 3.272423 1.549100 0.000000 15 C 4.197935 3.789798 2.563925 1.567608 0.000000 16 C 4.359291 3.987297 3.594758 2.568909 1.398665 17 C 4.865111 4.992742 4.740678 3.842020 2.402044 18 C 5.270327 5.754750 5.126406 4.372845 2.805244 19 C 5.094468 5.582591 4.443669 3.856694 2.414448 20 C 4.555690 4.672266 3.167934 2.590067 1.395995 21 C 5.683087 4.650619 2.497721 1.477170 2.430249 22 C 6.841525 5.525106 3.573340 2.570400 3.619480 23 C 8.829346 7.179939 5.636234 4.736663 5.850182 24 C 9.032289 7.608850 5.684379 4.795287 5.765609 25 C 10.395455 9.033558 7.003001 6.163802 7.039596 26 C 11.501863 9.999949 8.121902 7.299667 8.250583 27 C 12.768021 11.322870 9.357354 8.558941 9.445801 28 C 13.035735 11.765447 9.617704 8.842169 9.597283 29 C 12.076964 10.963018 8.699208 7.936634 8.584321 30 C 10.734001 9.593238 7.358489 6.563261 7.254018 31 C 14.409158 13.173196 10.989897 10.236572 10.950808 32 H 1.081662 3.132520 4.454498 5.288966 4.951195 33 H 3.148755 1.080261 2.851372 3.381480 4.183786 34 H 4.495538 3.750951 3.826649 2.794635 2.179423 35 H 6.070048 6.719725 6.202506 5.456457 3.889313 36 H 5.966226 5.261961 2.903386 2.194331 2.670984 37 H 9.653211 7.895735 6.547694 5.682474 6.812167 38 H 11.472820 9.833313 8.165034 7.347381 8.390818 39 H 13.634084 12.106115 10.237476 9.447048 10.378462 40 H 12.468903 11.504828 9.151877 8.429707 8.954590 41 H 10.031612 9.052961 6.724292 5.950679 6.516512 42 H 3.743191 3.334149 1.087995 2.176597 2.831179 43 H 4.104630 2.768885 1.092930 2.152747 3.496361 16 17 18 19 20 16 C 0.000000 17 C 1.387625 0.000000 18 C 2.433546 1.397706 0.000000 19 C 2.781916 2.382444 1.379424 0.000000 20 C 2.399083 2.735342 2.385260 1.366844 0.000000 21 C 3.548617 4.683806 4.985482 4.265286 2.995686 22 C 4.494203 5.664600 6.085053 5.477545 4.290446 23 C 6.438238 7.627553 8.225714 7.781532 6.662792 24 C 6.545481 7.628231 7.995073 7.385110 6.304507 25 C 7.849954 8.842986 9.088907 8.419671 7.416352 26 C 8.972079 10.000570 10.339846 9.739748 8.728921 27 C 10.197117 11.162439 11.410236 10.767259 9.812472 28 C 10.435004 11.299420 11.376233 10.641066 9.766478 29 C 9.494084 10.295080 10.257364 9.451700 8.617814 30 C 8.168742 9.027520 9.058586 8.270203 7.368009 31 C 11.794480 12.610699 12.625848 11.871968 11.049514 32 H 5.015812 5.263315 5.522357 5.419061 5.114832 33 H 4.315120 5.463077 6.371373 6.249215 5.255893 34 H 1.083455 2.129217 3.399102 3.863833 3.399712 35 H 3.400005 2.144701 1.089376 2.175051 3.388291 36 H 3.947444 4.863624 4.854315 3.899636 2.687713 37 H 7.294982 8.489254 9.166268 8.793340 7.690984 38 H 9.016905 10.113503 10.591201 10.078570 9.026040 39 H 11.078757 12.067855 12.376108 11.775441 10.810047 40 H 9.909662 10.613230 10.434860 9.566227 8.822329 41 H 7.502964 8.294195 8.211645 7.350220 6.485709 42 H 4.062438 5.021581 5.109817 4.182253 2.926739 43 H 4.460128 5.698394 6.168071 5.493029 4.181490 21 22 23 24 25 21 C 0.000000 22 C 1.384049 0.000000 23 C 3.798056 2.429456 0.000000 24 C 3.533203 2.226457 1.401135 0.000000 25 C 4.809946 3.607087 2.553373 1.471687 0.000000 26 C 6.029843 4.734285 3.021495 2.509334 1.401771 27 C 7.227398 5.991109 4.406482 3.778731 2.422399 28 C 7.420662 6.334918 5.219897 4.268025 2.796562 29 C 6.474011 5.549418 4.970879 3.758564 2.422668 30 C 5.107975 4.164745 3.794784 2.479463 1.402336 31 C 8.800321 7.748980 6.624665 5.698007 4.226563 32 H 6.612182 7.822704 9.868417 10.026681 11.370395 33 H 4.659935 5.286388 6.627926 7.229700 8.674680 34 H 3.876749 4.599209 6.247290 6.584578 7.953965 35 H 6.015882 7.072176 9.158886 8.894537 9.925273 36 H 1.085042 2.090109 4.464286 3.872879 4.928420 37 H 4.844360 3.492217 1.081491 2.236800 2.942424 38 H 6.214777 4.851175 2.716693 2.747933 2.167247 39 H 8.163508 6.880974 5.061178 4.655233 3.406113 40 H 6.953645 6.190209 5.916235 4.626638 3.406796 41 H 4.475370 3.773421 4.067885 2.668585 2.149013 42 H 2.700436 3.899402 6.110555 5.917962 7.111088 43 H 2.771054 3.490831 5.224056 5.394417 6.707702 26 27 28 29 30 26 C 0.000000 27 C 1.386035 0.000000 28 C 2.411211 1.401712 0.000000 29 C 2.791681 2.428892 1.402197 0.000000 30 C 2.417447 2.791108 2.410772 1.385363 0.000000 31 C 3.717766 2.451242 1.430002 2.453287 3.718383 32 H 12.508340 13.758176 13.977450 12.975038 11.646319 33 H 9.527405 10.878597 11.437277 10.744976 9.375950 34 H 8.961306 10.242088 10.620745 9.793170 8.447612 35 H 11.171798 12.195147 12.107106 10.971914 9.829113 36 H 6.257235 7.328073 7.315549 6.221078 4.922446 37 H 2.889525 4.223397 5.272105 5.308793 4.318530 38 H 1.084686 2.129673 3.386516 3.876240 3.408356 39 H 2.148121 1.084455 2.158262 3.410871 3.875549 40 H 3.876273 3.410808 2.158622 1.084606 2.148084 41 H 3.396355 3.875196 3.397210 2.146668 1.084154 42 H 8.315423 9.464799 9.574243 8.553670 7.267467 43 H 7.718021 8.967631 9.325586 8.514268 7.189545 31 32 33 34 35 31 C 0.000000 32 H 15.336961 0.000000 33 H 12.855772 4.164478 0.000000 34 H 12.007339 5.225033 3.854655 0.000000 35 H 13.312435 6.176589 7.358267 4.266659 0.000000 36 H 8.632400 6.801171 5.440469 4.512471 5.830859 37 H 6.604308 10.707688 7.238107 6.994967 10.083606 38 H 4.579017 12.509081 9.257137 8.876465 11.452525 39 H 2.672812 14.643374 11.596025 11.055570 13.162147 40 H 2.675669 13.316830 11.373850 10.309426 11.090685 41 H 4.597017 10.898287 8.947357 7.896030 8.969111 42 H 10.896842 4.585167 3.833820 4.529170 6.147907 43 H 10.699684 5.131884 2.765091 4.511866 7.251407 36 37 38 39 40 36 H 0.000000 37 H 5.542715 0.000000 38 H 6.614426 2.218326 0.000000 39 H 8.330009 4.666293 2.452141 0.000000 40 H 6.542929 6.333887 4.960796 4.305510 0.000000 41 H 4.111108 4.801411 4.302194 4.959648 2.479742 42 H 2.680095 7.085552 8.488730 10.398054 8.890207 43 H 3.317317 6.054675 7.680453 9.789977 9.045090 41 42 43 41 H 0.000000 42 H 6.527291 0.000000 43 H 6.676277 1.782348 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): 0.3150514 0.0583377 0.0552082 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 2801.3842200901 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-83015.chk" B after Tr= -0.000076 0.000044 -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= 37192323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 35. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2995 857. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 35. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 2448 2015. Error on total polarization charges = 0.00821 SCF Done: E(RAPF) = -1753.54017657 A.U. after 5 cycles NFock= 5 Conv=0.78D-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 0.000000475 0.000000031 0.000000066 2 9 -0.000001128 -0.000000463 0.000000511 3 9 -0.000000762 0.000000032 -0.000000231 4 8 -0.000000203 0.000000028 -0.000000080 5 1 -0.000000169 -0.000000106 0.000000121 6 7 -0.000000915 0.000000258 -0.000000607 7 7 -0.000000981 0.000000248 -0.000000575 8 7 -0.000000668 0.000000259 -0.000000553 9 7 0.000000361 0.000000008 0.000000026 10 7 0.000001687 -0.000000056 0.000000432 11 6 -0.000001123 0.000000204 -0.000000606 12 6 -0.000000623 0.000000239 -0.000000534 13 6 -0.000000449 0.000000230 -0.000000478 14 6 -0.000000313 0.000000074 -0.000000166 15 6 -0.000000647 -0.000000118 0.000000027 16 6 -0.000000699 -0.000000211 0.000000246 17 6 -0.000001024 -0.000000337 0.000000343 18 6 -0.000001205 -0.000000301 0.000000312 19 6 -0.000001115 -0.000000181 0.000000115 20 6 -0.000000815 -0.000000099 0.000000008 21 6 -0.000000131 0.000000084 -0.000000113 22 6 0.000000165 -0.000000007 0.000000026 23 6 0.000000754 0.000000021 0.000000112 24 6 0.000000728 -0.000000021 0.000000163 25 6 0.000000883 -0.000000003 0.000000181 26 6 0.000001226 -0.000000010 0.000000255 27 6 0.000001411 -0.000000036 0.000000310 28 6 0.000001304 -0.000000029 0.000000339 29 6 0.000001005 -0.000000031 0.000000255 30 6 0.000000788 -0.000000019 0.000000192 31 6 0.000001518 -0.000000053 0.000000377 32 1 -0.000001380 0.000000239 -0.000000666 33 1 -0.000000396 0.000000241 -0.000000489 34 1 -0.000000622 -0.000000218 0.000000234 35 1 -0.000001397 -0.000000439 0.000000462 36 1 -0.000000228 0.000000036 -0.000000111 37 1 0.000000992 0.000000015 0.000000185 38 1 0.000001323 0.000000008 0.000000253 39 1 0.000001685 -0.000000018 0.000000357 40 1 0.000000890 -0.000000043 0.000000258 41 1 0.000000533 -0.000000028 0.000000160 42 1 -0.000000531 0.000000254 -0.000000548 43 1 -0.000000203 0.000000316 -0.000000569 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001687 RMS 0.000000583 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 0.000000022 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 59 DE= -2.50D-11 DEPred=-1.02D-11 R= 2.44D+00 Trust test= 2.44D+00 RLast= 1.69D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 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 --- 0.00066 0.00332 0.00461 0.00562 0.00881 Eigenvalues --- 0.01193 0.01497 0.01530 0.01709 0.01786 Eigenvalues --- 0.01816 0.01852 0.01928 0.02022 0.02063 Eigenvalues --- 0.02064 0.02108 0.02127 0.02132 0.02165 Eigenvalues --- 0.02171 0.02174 0.02201 0.02207 0.02230 Eigenvalues --- 0.02295 0.02336 0.02452 0.02478 0.02494 Eigenvalues --- 0.02522 0.03848 0.04491 0.04884 0.05496 Eigenvalues --- 0.05766 0.06243 0.06523 0.07164 0.07345 Eigenvalues --- 0.07722 0.08345 0.09448 0.11867 0.12719 Eigenvalues --- 0.15053 0.15672 0.15852 0.15939 0.15960 Eigenvalues --- 0.15993 0.16002 0.16006 0.16020 0.16071 Eigenvalues --- 0.16177 0.16613 0.18770 0.20707 0.22034 Eigenvalues --- 0.22676 0.22962 0.23123 0.23350 0.23718 Eigenvalues --- 0.23905 0.24219 0.24332 0.24757 0.24968 Eigenvalues --- 0.25060 0.25135 0.25398 0.25813 0.25954 Eigenvalues --- 0.27353 0.28232 0.31569 0.33075 0.34307 Eigenvalues --- 0.34443 0.34640 0.34968 0.35209 0.35320 Eigenvalues --- 0.35354 0.35376 0.35445 0.35532 0.35704 Eigenvalues --- 0.35829 0.35914 0.36297 0.36971 0.39731 Eigenvalues --- 0.40351 0.40828 0.41296 0.41692 0.42373 Eigenvalues --- 0.43119 0.43969 0.44721 0.45507 0.45670 Eigenvalues --- 0.46255 0.46532 0.46735 0.47129 0.48499 Eigenvalues --- 0.49354 0.50081 0.51488 0.51919 0.52180 Eigenvalues --- 0.53344 0.54174 0.54514 0.55672 0.56858 Eigenvalues --- 0.59854 0.66143 1.26277 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-1.47343360D-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: 0.39082 0.60918 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003288 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35230 -0.00000 -0.00000 0.00000 -0.00000 3.35230 R2 3.19339 -0.00000 0.00000 -0.00000 0.00000 3.19339 R3 2.54305 0.00000 0.00000 -0.00000 -0.00000 2.54304 R4 2.58660 -0.00000 -0.00000 0.00000 -0.00000 2.58660 R5 1.82708 0.00000 0.00000 -0.00000 -0.00000 1.82708 R6 2.66304 0.00000 -0.00000 0.00000 -0.00000 2.66304 R7 2.56909 -0.00000 -0.00000 0.00000 -0.00000 2.56909 R8 2.49445 -0.00000 0.00000 -0.00000 0.00000 2.49445 R9 2.55544 -0.00000 -0.00000 0.00000 -0.00000 2.55544 R10 2.49580 -0.00000 0.00000 -0.00000 0.00000 2.49580 R11 2.54688 0.00000 -0.00000 0.00000 -0.00000 2.54688 R12 2.72366 0.00000 0.00000 -0.00000 0.00000 2.72366 R13 2.53348 -0.00000 -0.00000 -0.00000 -0.00000 2.53348 R14 2.53435 0.00000 0.00000 0.00000 0.00000 2.53435 R15 2.19709 0.00000 -0.00000 0.00000 0.00000 2.19709 R16 2.04404 -0.00000 -0.00000 -0.00000 -0.00000 2.04404 R17 2.04140 0.00000 -0.00000 0.00000 -0.00000 2.04140 R18 2.92738 -0.00000 -0.00000 -0.00000 -0.00000 2.92738 R19 2.05601 -0.00000 -0.00000 -0.00000 -0.00000 2.05601 R20 2.06534 0.00000 0.00000 -0.00000 0.00000 2.06534 R21 2.96235 -0.00000 0.00000 -0.00000 0.00000 2.96235 R22 2.79145 0.00000 -0.00000 0.00000 -0.00000 2.79145 R23 2.64309 -0.00000 0.00000 0.00000 0.00000 2.64309 R24 2.63805 -0.00000 -0.00000 0.00000 0.00000 2.63805 R25 2.62223 0.00000 -0.00000 -0.00000 -0.00000 2.62223 R26 2.04743 0.00000 0.00000 -0.00000 0.00000 2.04743 R27 2.64128 0.00000 0.00000 0.00000 0.00000 2.64128 R28 2.60673 0.00000 -0.00000 0.00000 -0.00000 2.60673 R29 2.05862 -0.00000 0.00000 0.00000 0.00000 2.05862 R30 2.58296 0.00000 0.00000 -0.00000 0.00000 2.58296 R31 2.61547 0.00000 0.00000 0.00000 0.00000 2.61547 R32 2.05043 -0.00000 0.00000 -0.00000 0.00000 2.05043 R33 2.64776 -0.00000 0.00000 -0.00000 0.00000 2.64776 R34 2.04372 -0.00000 -0.00000 0.00000 0.00000 2.04372 R35 2.78109 0.00000 0.00000 0.00000 0.00000 2.78109 R36 2.64896 0.00000 0.00000 0.00000 0.00000 2.64896 R37 2.65003 0.00000 0.00000 0.00000 0.00000 2.65003 R38 2.61923 0.00000 -0.00000 0.00000 -0.00000 2.61923 R39 2.04976 -0.00000 -0.00000 -0.00000 -0.00000 2.04976 R40 2.64885 0.00000 0.00000 -0.00000 -0.00000 2.64885 R41 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 R42 2.64977 0.00000 -0.00000 -0.00000 -0.00000 2.64977 R43 2.70231 -0.00000 0.00000 -0.00000 -0.00000 2.70231 R44 2.61796 0.00000 -0.00000 -0.00000 -0.00000 2.61796 R45 2.04961 0.00000 0.00000 -0.00000 -0.00000 2.04961 R46 2.04875 -0.00000 -0.00000 0.00000 -0.00000 2.04875 A1 1.55406 -0.00000 0.00000 -0.00000 0.00000 1.55406 A2 1.90318 0.00000 0.00000 0.00000 0.00000 1.90318 A3 1.78730 -0.00000 -0.00000 -0.00000 -0.00000 1.78730 A4 1.78511 -0.00000 -0.00000 0.00000 -0.00000 1.78511 A5 1.91530 0.00000 0.00000 -0.00000 0.00000 1.91530 A6 2.11135 -0.00000 -0.00000 -0.00000 -0.00000 2.11135 A7 2.25599 0.00000 -0.00000 0.00000 0.00000 2.25599 A8 1.95899 0.00000 0.00000 0.00000 0.00000 1.95899 A9 2.01127 0.00000 0.00000 0.00000 0.00000 2.01127 A10 2.15100 -0.00000 0.00000 -0.00000 -0.00000 2.15100 A11 2.12089 -0.00000 -0.00000 0.00000 -0.00000 2.12089 A12 1.92579 -0.00000 -0.00000 0.00000 0.00000 1.92579 A13 2.21563 -0.00000 -0.00000 0.00000 -0.00000 2.21563 A14 2.14177 0.00000 0.00000 -0.00000 0.00000 2.14177 A15 1.96121 0.00000 -0.00000 -0.00000 -0.00000 1.96121 A16 1.87759 -0.00000 -0.00000 0.00000 -0.00000 1.87759 A17 1.90844 0.00000 0.00000 0.00000 0.00000 1.90844 A18 1.92025 -0.00000 0.00000 0.00000 0.00000 1.92025 A19 1.88301 0.00000 0.00000 -0.00000 0.00000 1.88301 A20 1.91322 -0.00000 0.00000 -0.00000 -0.00000 1.91322 A21 1.83668 0.00000 0.00000 -0.00000 0.00000 1.83668 A22 1.95111 -0.00000 -0.00000 0.00000 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0.00000 0.00000 2.10773 A60 2.06940 -0.00000 -0.00000 0.00000 -0.00000 2.06940 A61 2.09001 -0.00000 0.00000 0.00000 0.00000 2.09001 A62 2.09986 -0.00000 -0.00000 -0.00000 -0.00000 2.09985 A63 2.09332 0.00000 -0.00000 0.00000 0.00000 2.09332 A64 2.09530 -0.00000 -0.00000 0.00000 -0.00000 2.09530 A65 2.09279 0.00000 0.00000 -0.00000 0.00000 2.09279 A66 2.09509 -0.00000 0.00000 0.00000 0.00000 2.09509 A67 2.08961 0.00000 0.00000 -0.00000 0.00000 2.08961 A68 2.09299 0.00000 -0.00000 0.00000 -0.00000 2.09299 A69 2.10059 -0.00000 -0.00000 -0.00000 -0.00000 2.10059 A70 2.10656 0.00000 0.00000 -0.00000 0.00000 2.10656 A71 2.07776 0.00000 -0.00000 -0.00000 -0.00000 2.07776 A72 2.09887 -0.00000 -0.00000 0.00000 -0.00000 2.09887 A73 3.14103 0.00000 0.00000 -0.00000 -0.00000 3.14103 A74 3.14140 -0.00000 0.00000 0.00000 0.00000 3.14140 D1 -0.00587 0.00000 0.00000 -0.00000 0.00000 -0.00587 D2 3.08322 0.00000 0.00000 -0.00000 0.00000 3.08322 D3 0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00002 D4 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0.00000 -3.13099 D41 1.99401 0.00000 0.00000 0.00000 0.00000 1.99401 D42 -1.08945 -0.00000 0.00000 0.00000 0.00000 -1.08944 D43 -2.18343 0.00000 0.00000 0.00000 0.00000 -2.18343 D44 1.01629 -0.00000 0.00000 0.00000 0.00000 1.01629 D45 0.10671 -0.00000 -0.00000 -0.00000 -0.00000 0.10671 D46 -3.02533 -0.00000 -0.00000 -0.00000 -0.00000 -3.02533 D47 -1.94464 -0.00000 -0.00001 -0.00000 -0.00001 -1.94464 D48 1.20651 -0.00000 -0.00000 -0.00000 -0.00000 1.20651 D49 2.23880 -0.00000 -0.00001 -0.00000 -0.00001 2.23879 D50 -0.89324 -0.00000 -0.00000 -0.00000 -0.00000 -0.89325 D51 -3.10837 -0.00000 -0.00000 0.00000 -0.00000 -3.10837 D52 -0.03198 -0.00000 -0.00000 0.00000 -0.00000 -0.03198 D53 -0.02292 -0.00000 -0.00000 0.00000 0.00000 -0.02292 D54 3.05347 0.00000 -0.00000 0.00000 -0.00000 3.05347 D55 0.05954 0.00000 0.00000 0.00000 0.00000 0.05954 D56 -3.12445 0.00000 0.00000 0.00000 0.00000 -3.12445 D57 -3.02482 -0.00000 0.00000 0.00000 0.00000 -3.02482 D58 0.07438 0.00000 0.00000 0.00000 0.00000 0.07438 D59 3.14136 0.00000 -0.00000 -0.00000 -0.00000 3.14136 D60 -0.05974 -0.00000 -0.00000 -0.00000 -0.00000 -0.05975 D61 0.06246 -0.00000 0.00000 -0.00000 0.00000 0.06246 D62 -3.13865 -0.00000 -0.00000 -0.00000 -0.00000 -3.13865 D63 -3.11027 -0.00000 0.00000 0.00000 0.00000 -3.11027 D64 0.09458 0.00000 0.00000 0.00000 0.00000 0.09459 D65 0.09164 0.00000 0.00000 0.00000 0.00000 0.09164 D66 -2.98669 0.00000 0.00000 0.00000 0.00000 -2.98669 D67 -0.04002 -0.00000 -0.00000 -0.00000 -0.00000 -0.04002 D68 3.03529 -0.00000 -0.00000 -0.00000 -0.00000 3.03529 D69 3.05567 0.00000 -0.00000 0.00000 -0.00000 3.05567 D70 -0.04259 -0.00000 -0.00000 -0.00000 -0.00000 -0.04259 D71 0.07943 -0.00000 0.00000 0.00000 0.00000 0.07943 D72 -3.11919 -0.00000 0.00000 0.00000 0.00000 -3.11919 D73 -3.07156 -0.00000 -0.00000 0.00000 0.00000 -3.07156 D74 0.01300 -0.00000 0.00000 0.00000 0.00000 0.01300 D75 0.00590 0.00000 -0.00000 -0.00000 -0.00000 0.00590 D76 3.13673 0.00000 0.00000 -0.00000 0.00000 3.13674 D77 -3.12697 0.00000 -0.00001 -0.00000 -0.00001 -3.12697 D78 0.00386 -0.00000 -0.00000 0.00000 -0.00000 0.00386 D79 -3.07750 -0.00000 -0.00005 0.00000 -0.00005 -3.07755 D80 0.06400 -0.00000 -0.00005 0.00000 -0.00005 0.06395 D81 0.07542 -0.00000 -0.00005 -0.00000 -0.00005 0.07536 D82 -3.06628 -0.00000 -0.00005 -0.00000 -0.00005 -3.06633 D83 -3.13895 0.00000 -0.00000 -0.00000 -0.00000 -3.13895 D84 0.00830 -0.00000 -0.00000 -0.00000 -0.00000 0.00829 D85 0.00274 0.00000 -0.00000 -0.00000 -0.00000 0.00274 D86 -3.13320 -0.00000 -0.00001 0.00000 -0.00001 -3.13321 D87 3.13923 0.00000 0.00000 0.00000 0.00000 3.13923 D88 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D89 -0.00245 0.00000 0.00000 -0.00000 0.00000 -0.00245 D90 3.14026 -0.00000 0.00000 0.00000 0.00000 3.14026 D91 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D92 -3.14069 -0.00000 -0.00000 0.00000 -0.00000 -3.14069 D93 3.13504 -0.00000 0.00000 -0.00000 0.00000 3.13505 D94 -0.00463 0.00000 0.00000 -0.00000 0.00000 -0.00463 D95 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D96 3.14135 0.00000 -0.00000 0.00000 -0.00000 3.14135 D97 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D98 -0.00215 0.00000 0.00000 0.00000 0.00000 -0.00215 D99 0.00130 0.00000 -0.00000 -0.00000 -0.00000 0.00130 D100 -3.14099 0.00000 -0.00000 0.00000 -0.00000 -3.14099 D101 -3.14107 0.00000 0.00000 -0.00000 0.00000 -3.14107 D102 -0.00018 0.00000 0.00000 -0.00000 0.00000 -0.00018 D103 0.00045 -0.00000 -0.00000 0.00000 -0.00000 0.00045 D104 3.14092 -0.00000 -0.00000 0.00000 -0.00000 3.14091 D105 -3.14043 -0.00000 -0.00000 -0.00000 -0.00000 -3.14043 D106 0.00003 0.00000 -0.00000 -0.00000 -0.00000 0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000202 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.561301D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188311 5.347829 7.722858 2 9 0 -0.344097 7.422904 1.453286 3 9 0 2.950011 10.166724 4.809991 4 8 0 2.719527 5.927454 5.037974 5 1 0 1.771466 5.742805 4.994543 6 7 0 5.179231 6.080578 1.628698 7 7 0 4.919257 8.144667 2.520670 8 7 0 4.750544 7.192484 3.465948 9 7 0 1.879735 7.719598 8.749509 10 7 0 -0.096609 9.160463 15.950379 11 6 0 5.173794 7.427117 1.441486 12 6 0 4.904920 5.972067 2.915321 13 6 0 4.413376 7.545207 4.822135 14 6 0 2.912829 7.320034 5.134174 15 6 0 2.012012 8.104088 4.118704 16 6 0 1.196084 7.402880 3.224929 17 6 0 0.435481 8.112361 2.306440 18 6 0 0.408439 9.509767 2.296065 19 6 0 1.248406 10.183504 3.158238 20 6 0 2.047288 9.496759 4.029117 21 6 0 2.560828 7.839703 6.471363 22 6 0 2.201597 7.117191 7.595873 23 6 0 1.753340 5.496160 9.349036 24 6 0 1.635892 6.839037 9.731223 25 6 0 1.266571 7.314691 11.074062 26 6 0 1.078582 6.427624 12.143049 27 6 0 0.727830 6.898030 13.398749 28 6 0 0.560138 8.274456 13.603995 29 6 0 0.748107 9.170787 12.542198 30 6 0 1.098267 8.689875 11.291061 31 6 0 0.198000 8.763485 14.898064 32 1 0 5.368843 7.893629 0.485288 33 1 0 4.809617 5.058638 3.484117 34 1 0 1.179777 6.320360 3.182979 35 1 0 -0.313672 10.013217 1.654322 36 1 0 2.573270 8.916984 6.600304 37 1 0 1.594803 4.613721 9.953841 38 1 0 1.209366 5.359456 12.007197 39 1 0 0.584654 6.206684 14.221904 40 1 0 0.618333 10.235444 12.703557 41 1 0 1.245134 9.375148 10.463885 42 1 0 4.669887 8.593166 4.962549 43 1 0 4.995831 6.929219 5.511918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072946 0.000000 3 F 5.682142 5.444922 0.000000 4 O 2.797634 4.946934 4.251649 0.000000 5 H 2.788093 4.454082 4.581930 0.966850 0.000000 6 N 6.827980 5.686806 5.637964 4.206752 4.801653 7 N 6.507159 5.418778 3.634231 4.011442 4.668787 8 N 5.299912 5.482634 3.727530 2.862970 3.648709 9 N 2.602791 7.633370 4.759593 4.206248 4.244903 10 N 9.351425 14.602947 11.593218 11.724485 11.627571 11 C 7.258938 5.517905 4.878266 4.605122 5.199707 12 C 5.557162 5.638675 5.000659 3.046899 3.767527 13 C 4.265393 5.830751 3.002322 2.352199 3.202821 14 C 3.334037 4.916004 2.865331 1.409220 1.951885 15 C 4.540702 3.622115 2.369006 2.466450 2.529943 16 C 5.043720 2.347612 3.636965 2.790142 2.493681 17 C 6.328714 1.345721 4.100126 4.177555 3.824336 18 C 7.066807 2.373096 3.634695 5.068744 4.830075 19 C 6.715871 3.614394 2.371503 4.879710 4.833778 20 C 5.556729 4.080994 1.368768 3.769568 3.885910 21 C 2.813262 5.813210 2.885594 2.395096 2.683480 22 C 1.773963 6.656230 4.197727 2.868200 2.973359 23 C 1.689869 8.393715 6.621867 4.439007 4.361509 24 C 2.561718 8.531442 6.084319 4.902227 4.863767 25 C 3.993585 9.755270 7.085665 6.361593 6.299706 26 C 4.683540 10.829849 8.441378 7.309237 7.214582 27 C 6.062333 12.004942 9.454588 8.649360 8.547187 28 C 6.767856 12.214030 9.307346 9.140465 9.055343 29 C 6.317851 11.278829 8.101067 8.409464 8.352569 30 C 5.008947 10.023346 6.900312 7.025707 6.984594 31 C 8.192169 13.522318 10.550444 10.565157 10.472823 32 H 8.305377 5.813457 5.451675 5.622426 6.156342 33 H 4.992174 6.022856 5.595410 2.745503 3.461189 34 H 4.751153 2.555315 4.536013 2.442583 1.991339 35 H 8.053129 2.598281 4.542404 6.110880 5.808726 36 H 3.761275 6.102058 2.215628 3.376323 3.646473 37 H 2.422489 9.160256 7.689710 5.211204 5.089271 38 H 4.394773 10.865363 8.828332 7.153549 7.045582 39 H 6.748849 12.859992 10.481458 9.432933 9.314929 40 H 7.152690 11.636377 8.231029 9.040738 8.996800 41 H 4.962067 9.355630 5.958164 6.595524 6.586701 42 H 4.930491 6.230930 2.336094 3.303880 4.065271 43 H 3.907840 6.725404 3.893523 2.531742 3.474447 6 7 8 9 10 6 N 0.000000 7 N 2.263551 0.000000 8 N 2.189885 1.352282 0.000000 9 N 8.017419 6.943905 6.036175 0.000000 10 N 15.570187 14.371772 13.536205 7.604903 0.000000 11 C 1.359502 1.320721 2.081500 8.021444 15.533499 12 C 1.320008 2.208199 1.347753 6.800247 14.321100 13 C 3.595791 2.431462 1.441298 4.676966 12.115561 14 C 4.354445 3.396495 2.485245 3.781214 11.376914 15 C 4.508437 3.317745 2.959168 4.648622 12.064441 16 C 4.490200 3.861120 3.568829 5.575722 12.911128 17 C 5.204867 4.489007 4.561842 6.614625 13.694477 18 C 5.913135 4.718202 5.058884 6.856848 13.668115 19 C 5.884291 4.247176 4.615828 6.142615 12.903276 20 C 5.219326 3.514509 3.596448 5.046630 12.117173 21 C 5.779443 4.611200 3.774422 2.380812 9.932680 22 C 6.748929 5.847997 4.853769 1.340659 8.902499 23 C 8.466516 7.978984 6.816998 2.306314 7.773491 24 C 8.875890 8.029771 7.005687 1.341122 6.860647 25 C 10.297905 9.337638 8.368775 2.437923 5.389211 26 C 11.291029 10.501866 9.453062 3.718488 4.831692 27 C 12.610207 11.724111 10.720516 4.859763 3.508435 28 C 13.021401 11.910452 11.023165 5.061150 2.592651 29 C 12.177386 10.903322 10.114914 4.215569 3.511317 30 C 10.808514 9.582118 8.764342 2.830480 4.833055 31 C 14.425212 13.261715 12.405119 6.459308 1.162649 32 H 2.151857 2.099506 3.123817 8.972263 16.451293 33 H 2.150246 3.234783 2.134740 6.587053 14.010842 34 H 4.297548 4.213130 3.686605 5.782220 13.141607 35 H 6.755611 5.623663 6.073287 7.772606 14.323113 36 H 6.289125 4.769019 4.187912 2.556131 9.726841 37 H 9.181929 8.875337 7.661689 3.343363 7.713118 38 H 11.135219 10.560061 9.426179 4.078259 5.630445 39 H 13.405779 12.627884 11.576573 5.823509 3.489492 40 H 12.677429 11.249910 10.567317 4.853361 3.494077 41 H 10.217233 8.837869 8.125456 2.466302 5.652254 42 H 4.205603 2.495218 2.051398 4.784259 11.990567 43 H 3.979099 3.229666 2.077370 4.562537 11.826785 11 12 13 14 15 11 C 0.000000 12 C 2.088457 0.000000 13 C 3.467127 2.520382 0.000000 14 C 4.331209 3.272423 1.549100 0.000000 15 C 4.197934 3.789797 2.563925 1.567608 0.000000 16 C 4.359292 3.987298 3.594759 2.568909 1.398665 17 C 4.865112 4.992742 4.740678 3.842020 2.402044 18 C 5.270327 5.754749 5.126407 4.372845 2.805244 19 C 5.094466 5.582590 4.443670 3.856694 2.414448 20 C 4.555687 4.672264 3.167934 2.590067 1.395995 21 C 5.683087 4.650620 2.497721 1.477170 2.430248 22 C 6.841526 5.525109 3.573344 2.570400 3.619477 23 C 8.829351 7.179946 5.636241 4.736664 5.850177 24 C 9.032293 7.608856 5.684385 4.795287 5.765604 25 C 10.395458 9.033564 7.003007 6.163802 7.039591 26 C 11.501877 9.999968 8.121922 7.299669 8.250572 27 C 12.768033 11.322887 9.357371 8.558943 9.445790 28 C 13.035737 11.765453 9.617708 8.842168 9.597277 29 C 12.076957 10.963013 8.699199 7.936631 8.584320 30 C 10.733993 9.593233 7.358479 6.563258 7.254019 31 C 14.409160 13.173202 10.989901 10.236571 10.950801 32 H 1.081662 3.132520 4.454498 5.288966 4.951193 33 H 3.148755 1.080261 2.851372 3.381479 4.183785 34 H 4.495540 3.750952 3.826650 2.794635 2.179423 35 H 6.070048 6.719725 6.202507 5.456457 3.889313 36 H 5.966224 5.261960 2.903385 2.194330 2.670983 37 H 9.653215 7.895743 6.547700 5.682474 6.812162 38 H 11.472844 9.833342 8.165066 7.347387 8.390803 39 H 13.634103 12.106138 10.237501 9.447052 10.378447 40 H 12.468888 11.504815 9.151859 8.429702 8.954592 41 H 10.031594 9.052945 6.724268 5.950673 6.516519 42 H 3.743191 3.334149 1.087995 2.176597 2.831179 43 H 4.104631 2.768885 1.092930 2.152747 3.496361 16 17 18 19 20 16 C 0.000000 17 C 1.387625 0.000000 18 C 2.433546 1.397706 0.000000 19 C 2.781916 2.382444 1.379424 0.000000 20 C 2.399083 2.735342 2.385260 1.366844 0.000000 21 C 3.548615 4.683804 4.985480 4.265284 2.995684 22 C 4.494199 5.664594 6.085047 5.477540 4.290443 23 C 6.438229 7.627543 8.225703 7.781524 6.662787 24 C 6.545472 7.628219 7.995062 7.385102 6.304502 25 C 7.849945 8.842973 9.088893 8.419660 7.416346 26 C 8.972056 10.000539 10.339816 9.739727 8.728910 27 C 10.197095 11.162410 11.410205 10.767237 9.812460 28 C 10.434993 11.299405 11.376216 10.641053 9.766470 29 C 9.494086 10.295083 10.257364 9.451697 8.617811 30 C 8.168746 9.027526 9.058590 8.270204 7.368008 31 C 11.794469 12.610684 12.625831 11.871955 11.049505 32 H 5.015813 5.263316 5.522357 5.419059 5.114829 33 H 4.315120 5.463077 6.371372 6.249214 5.255892 34 H 1.083455 2.129217 3.399102 3.863833 3.399712 35 H 3.400005 2.144701 1.089376 2.175051 3.388291 36 H 3.947443 4.863623 4.854314 3.899635 2.687713 37 H 7.294974 8.489243 9.166257 8.793332 7.690980 38 H 9.016872 10.113459 10.591159 10.078543 9.026027 39 H 11.078727 12.067814 12.376068 11.775414 10.810033 40 H 9.909672 10.613244 10.434872 9.566232 8.822328 41 H 7.502981 8.294219 8.211667 7.350233 6.485714 42 H 4.062439 5.021582 5.109818 4.182254 2.926739 43 H 4.460128 5.698395 6.168071 5.493030 4.181491 21 22 23 24 25 21 C 0.000000 22 C 1.384049 0.000000 23 C 3.798056 2.429456 0.000000 24 C 3.533203 2.226457 1.401135 0.000000 25 C 4.809946 3.607087 2.553373 1.471687 0.000000 26 C 6.029846 4.734287 3.021495 2.509334 1.401771 27 C 7.227400 5.991110 4.406483 3.778731 2.422400 28 C 7.420662 6.334918 5.219899 4.268026 2.796562 29 C 6.474008 5.549416 4.970881 3.758564 2.422668 30 C 5.107971 4.164744 3.794786 2.479463 1.402336 31 C 8.800320 7.748979 6.624667 5.698007 4.226564 32 H 6.612181 7.822705 9.868421 10.026684 11.370397 33 H 4.659936 5.286392 6.627935 7.229708 8.674688 34 H 3.876748 4.599205 6.247282 6.584570 7.953956 35 H 6.015879 7.072169 9.158873 8.894523 9.925256 36 H 1.085042 2.090109 4.464286 3.872879 4.928419 37 H 4.844359 3.492217 1.081491 2.236801 2.942426 38 H 6.214783 4.851179 2.716692 2.747934 2.167247 39 H 8.163511 6.880976 5.061178 4.655233 3.406113 40 H 6.953640 6.190207 5.916237 4.626638 3.406796 41 H 4.475363 3.773418 4.067887 2.668585 2.149013 42 H 2.700436 3.899404 6.110561 5.917968 7.111093 43 H 2.771056 3.490837 5.224066 5.394427 6.707712 26 27 28 29 30 26 C 0.000000 27 C 1.386035 0.000000 28 C 2.411211 1.401712 0.000000 29 C 2.791680 2.428892 1.402197 0.000000 30 C 2.417447 2.791108 2.410772 1.385363 0.000000 31 C 3.717766 2.451242 1.430002 2.453287 3.718383 32 H 12.508352 13.758186 13.977451 12.975030 11.646311 33 H 9.527425 10.878616 11.437285 10.744973 9.375947 34 H 8.961283 10.242066 10.620735 9.793174 8.447617 35 H 11.171761 12.195110 12.107086 10.971914 9.829118 36 H 6.257238 7.328075 7.315548 6.221072 4.922440 37 H 2.889525 4.223399 5.272109 5.308798 4.318534 38 H 1.084686 2.129673 3.386516 3.876240 3.408356 39 H 2.148121 1.084455 2.158262 3.410871 3.875549 40 H 3.876273 3.410808 2.158622 1.084606 2.148083 41 H 3.396355 3.875196 3.397210 2.146668 1.084153 42 H 8.315444 9.464818 9.574247 8.553658 7.267454 43 H 7.718051 8.967659 9.325596 8.514259 7.189534 31 32 33 34 35 31 C 0.000000 32 H 15.336961 0.000000 33 H 12.855780 4.164478 0.000000 34 H 12.007330 5.225035 3.854655 0.000000 35 H 13.312413 6.176590 7.358266 4.266659 0.000000 36 H 8.632398 6.801169 5.440469 4.512471 5.830858 37 H 6.604312 10.707692 7.238115 6.994958 10.083594 38 H 4.579016 12.509103 9.257169 8.876431 11.452474 39 H 2.672812 14.643390 11.596051 11.055540 13.162098 40 H 2.675669 13.316814 11.373840 10.309438 11.090700 41 H 4.597017 10.898269 8.947343 7.896049 8.969137 42 H 10.896845 4.585167 3.833820 4.529172 6.147908 43 H 10.699693 5.131884 2.765091 4.511866 7.251407 36 37 38 39 40 36 H 0.000000 37 H 5.542715 0.000000 38 H 6.614434 2.218321 0.000000 39 H 8.330013 4.666293 2.452140 0.000000 40 H 6.542921 6.333892 4.960796 4.305510 0.000000 41 H 4.111097 4.801416 4.302194 4.959648 2.479742 42 H 2.680093 7.085557 8.488766 10.398081 8.890184 43 H 3.317317 6.054684 7.680502 9.790015 9.045069 41 42 43 41 H 0.000000 42 H 6.527260 0.000000 43 H 6.676246 1.782348 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): 0.3150512 0.0583377 0.0552083 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 2801.3843993159 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-83015.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= 37192323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 35. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3468 1169. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 35. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 3347 2679. Error on total polarization charges = 0.00821 SCF Done: E(RAPF) = -1753.54017657 A.U. after 6 cycles NFock= 6 Conv=0.11D-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 0.000000446 0.000000021 0.000000058 2 9 -0.000001118 -0.000000449 0.000000523 3 9 -0.000000751 0.000000052 -0.000000221 4 8 -0.000000179 0.000000027 -0.000000075 5 1 -0.000000175 -0.000000099 0.000000126 6 7 -0.000000911 0.000000251 -0.000000593 7 7 -0.000000981 0.000000235 -0.000000585 8 7 -0.000000669 0.000000241 -0.000000527 9 7 0.000000358 0.000000005 0.000000075 10 7 0.000001690 -0.000000062 0.000000421 11 6 -0.000001118 0.000000231 -0.000000623 12 6 -0.000000630 0.000000241 -0.000000531 13 6 -0.000000430 0.000000227 -0.000000468 14 6 -0.000000339 0.000000051 -0.000000152 15 6 -0.000000643 -0.000000092 0.000000015 16 6 -0.000000737 -0.000000210 0.000000212 17 6 -0.000001024 -0.000000325 0.000000350 18 6 -0.000001202 -0.000000336 0.000000313 19 6 -0.000001106 -0.000000192 0.000000123 20 6 -0.000000839 -0.000000100 -0.000000020 21 6 -0.000000118 0.000000036 -0.000000093 22 6 0.000000203 0.000000015 0.000000007 23 6 0.000000764 0.000000016 0.000000135 24 6 0.000000689 0.000000005 0.000000122 25 6 0.000000901 -0.000000012 0.000000193 26 6 0.000001240 -0.000000002 0.000000236 27 6 0.000001446 -0.000000062 0.000000303 28 6 0.000001314 -0.000000044 0.000000297 29 6 0.000000981 -0.000000012 0.000000219 30 6 0.000000777 -0.000000039 0.000000181 31 6 0.000001495 -0.000000017 0.000000458 32 1 -0.000001375 0.000000240 -0.000000674 33 1 -0.000000399 0.000000242 -0.000000488 34 1 -0.000000619 -0.000000215 0.000000235 35 1 -0.000001394 -0.000000436 0.000000455 36 1 -0.000000230 0.000000047 -0.000000117 37 1 0.000001004 0.000000012 0.000000186 38 1 0.000001338 0.000000012 0.000000257 39 1 0.000001693 -0.000000018 0.000000373 40 1 0.000000873 -0.000000040 0.000000263 41 1 0.000000515 -0.000000027 0.000000152 42 1 -0.000000530 0.000000265 -0.000000546 43 1 -0.000000208 0.000000317 -0.000000573 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001693 RMS 0.000000583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000075 RMS 0.000000007 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 60 DE= -5.09D-11 DEPred=-1.56D-11 R= 3.26D+00 Trust test= 3.26D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 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 --- 0.00065 0.00327 0.00461 0.00562 0.00877 Eigenvalues --- 0.01194 0.01499 0.01530 0.01708 0.01786 Eigenvalues --- 0.01815 0.01868 0.01932 0.02023 0.02063 Eigenvalues --- 0.02064 0.02112 0.02127 0.02132 0.02168 Eigenvalues --- 0.02171 0.02178 0.02201 0.02207 0.02253 Eigenvalues --- 0.02295 0.02335 0.02451 0.02478 0.02495 Eigenvalues --- 0.02523 0.03855 0.04475 0.04883 0.05497 Eigenvalues --- 0.05767 0.06256 0.06521 0.07202 0.07348 Eigenvalues --- 0.07719 0.08345 0.09435 0.11944 0.12733 Eigenvalues --- 0.15078 0.15672 0.15845 0.15938 0.15959 Eigenvalues --- 0.15993 0.16002 0.16006 0.16019 0.16067 Eigenvalues --- 0.16189 0.16661 0.18807 0.20740 0.22035 Eigenvalues --- 0.22682 0.22964 0.23124 0.23331 0.23711 Eigenvalues --- 0.23903 0.24220 0.24318 0.24747 0.24972 Eigenvalues --- 0.25062 0.25124 0.25401 0.25813 0.25956 Eigenvalues --- 0.27350 0.28238 0.31574 0.33073 0.34308 Eigenvalues --- 0.34440 0.34645 0.34968 0.35210 0.35322 Eigenvalues --- 0.35355 0.35377 0.35445 0.35532 0.35699 Eigenvalues --- 0.35827 0.35915 0.36288 0.36961 0.39727 Eigenvalues --- 0.40290 0.40881 0.41385 0.41706 0.42375 Eigenvalues --- 0.43122 0.43900 0.44688 0.45505 0.45660 Eigenvalues --- 0.46276 0.46537 0.46731 0.47145 0.48463 Eigenvalues --- 0.49370 0.50103 0.51512 0.51953 0.52194 Eigenvalues --- 0.53339 0.54182 0.54530 0.55686 0.56869 Eigenvalues --- 0.59843 0.66133 1.26277 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-4.06031987D-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. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.89982 0.10018 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000321 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35230 -0.00000 0.00000 -0.00000 0.00000 3.35230 R2 3.19339 -0.00000 -0.00000 -0.00000 -0.00000 3.19339 R3 2.54304 0.00000 0.00000 0.00000 0.00000 2.54304 R4 2.58660 0.00000 0.00000 0.00000 0.00000 2.58660 R5 1.82708 0.00000 0.00000 0.00000 0.00000 1.82708 R6 2.66304 -0.00000 0.00000 -0.00000 0.00000 2.66304 R7 2.56909 -0.00000 0.00000 -0.00000 -0.00000 2.56909 R8 2.49445 0.00000 -0.00000 0.00000 0.00000 2.49445 R9 2.55544 -0.00000 0.00000 -0.00000 -0.00000 2.55544 R10 2.49580 0.00000 -0.00000 0.00000 0.00000 2.49580 R11 2.54688 0.00000 0.00000 0.00000 0.00000 2.54688 R12 2.72366 -0.00000 -0.00000 -0.00000 -0.00000 2.72366 R13 2.53348 0.00000 0.00000 0.00000 0.00000 2.53348 R14 2.53435 -0.00000 -0.00000 -0.00000 -0.00000 2.53435 R15 2.19709 -0.00000 -0.00000 -0.00000 -0.00000 2.19709 R16 2.04404 -0.00000 0.00000 -0.00000 -0.00000 2.04404 R17 2.04140 0.00000 0.00000 0.00000 0.00000 2.04140 R18 2.92738 -0.00000 0.00000 0.00000 0.00000 2.92738 R19 2.05601 0.00000 0.00000 0.00000 0.00000 2.05601 R20 2.06534 0.00000 -0.00000 0.00000 0.00000 2.06534 R21 2.96235 -0.00000 -0.00000 -0.00000 -0.00000 2.96235 R22 2.79145 0.00000 0.00000 0.00000 0.00000 2.79145 R23 2.64309 -0.00000 -0.00000 -0.00000 -0.00000 2.64309 R24 2.63805 0.00000 -0.00000 -0.00000 -0.00000 2.63805 R25 2.62223 0.00000 0.00000 0.00000 0.00000 2.62223 R26 2.04743 0.00000 -0.00000 0.00000 0.00000 2.04743 R27 2.64128 0.00000 -0.00000 0.00000 -0.00000 2.64128 R28 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R29 2.05862 0.00000 -0.00000 0.00000 -0.00000 2.05862 R30 2.58296 0.00000 -0.00000 0.00000 0.00000 2.58296 R31 2.61547 0.00000 -0.00000 0.00000 -0.00000 2.61547 R32 2.05043 0.00000 -0.00000 0.00000 0.00000 2.05043 R33 2.64776 -0.00000 -0.00000 -0.00000 -0.00000 2.64776 R34 2.04372 -0.00000 -0.00000 -0.00000 -0.00000 2.04372 R35 2.78109 -0.00000 -0.00000 -0.00000 -0.00000 2.78109 R36 2.64896 -0.00000 -0.00000 -0.00000 -0.00000 2.64896 R37 2.65003 -0.00000 -0.00000 -0.00000 -0.00000 2.65003 R38 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R39 2.04976 -0.00000 0.00000 -0.00000 0.00000 2.04976 R40 2.64885 0.00000 0.00000 0.00000 0.00000 2.64885 R41 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 R42 2.64977 0.00000 0.00000 0.00000 0.00000 2.64977 R43 2.70231 0.00000 0.00000 0.00000 0.00000 2.70231 R44 2.61796 0.00000 0.00000 0.00000 0.00000 2.61796 R45 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R46 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 A1 1.55406 -0.00000 -0.00000 -0.00000 -0.00000 1.55406 A2 1.90318 0.00000 -0.00000 0.00000 0.00000 1.90318 A3 1.78730 0.00000 0.00000 -0.00000 -0.00000 1.78730 A4 1.78511 -0.00000 0.00000 -0.00000 -0.00000 1.78511 A5 1.91530 -0.00000 -0.00000 0.00000 0.00000 1.91530 A6 2.11135 0.00000 0.00000 -0.00000 0.00000 2.11135 A7 2.25599 -0.00000 -0.00000 -0.00000 -0.00000 2.25599 A8 1.95899 -0.00000 -0.00000 -0.00000 -0.00000 1.95899 A9 2.01127 0.00000 -0.00000 0.00000 0.00000 2.01127 A10 2.15100 -0.00000 0.00000 0.00000 0.00000 2.15100 A11 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A12 1.92579 -0.00000 -0.00000 -0.00000 -0.00000 1.92579 A13 2.21563 -0.00000 0.00000 -0.00000 -0.00000 2.21563 A14 2.14177 0.00000 -0.00000 0.00000 0.00000 2.14177 A15 1.96121 -0.00000 0.00000 -0.00000 0.00000 1.96121 A16 1.87759 0.00000 0.00000 -0.00000 0.00000 1.87759 A17 1.90844 0.00000 -0.00000 0.00000 0.00000 1.90844 A18 1.92025 0.00000 -0.00000 -0.00000 -0.00000 1.92025 A19 1.88301 -0.00000 -0.00000 0.00000 0.00000 1.88301 A20 1.91322 -0.00000 0.00000 0.00000 0.00000 1.91322 A21 1.83668 -0.00000 -0.00000 0.00000 0.00000 1.83668 A22 1.95111 0.00000 0.00000 -0.00000 -0.00000 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-0.00000 -0.00463 D95 -0.00102 -0.00000 -0.00000 0.00000 -0.00000 -0.00102 D96 3.14135 -0.00000 0.00000 0.00000 0.00000 3.14135 D97 3.13866 -0.00000 -0.00000 -0.00000 -0.00000 3.13866 D98 -0.00215 -0.00000 -0.00000 -0.00000 -0.00000 -0.00215 D99 0.00130 -0.00000 0.00000 0.00000 0.00000 0.00130 D100 -3.14099 -0.00000 0.00000 -0.00000 0.00000 -3.14099 D101 -3.14107 -0.00000 -0.00000 0.00000 -0.00000 -3.14107 D102 -0.00018 -0.00000 -0.00000 -0.00000 -0.00000 -0.00018 D103 0.00045 0.00000 0.00000 -0.00000 0.00000 0.00045 D104 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 D105 -3.14043 0.00000 0.00000 -0.00000 0.00000 -3.14043 D106 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000020 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.908307D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188309 5.347829 7.722857 2 9 0 -0.344096 7.422906 1.453284 3 9 0 2.950012 10.166724 4.809991 4 8 0 2.719525 5.927454 5.037974 5 1 0 1.771464 5.742806 4.994543 6 7 0 5.179231 6.080577 1.628698 7 7 0 4.919258 8.144666 2.520671 8 7 0 4.750544 7.192483 3.465949 9 7 0 1.879734 7.719598 8.749509 10 7 0 -0.096608 9.160463 15.950379 11 6 0 5.173794 7.427116 1.441487 12 6 0 4.904919 5.972066 2.915321 13 6 0 4.413375 7.545206 4.822136 14 6 0 2.912828 7.320034 5.134174 15 6 0 2.012012 8.104089 4.118703 16 6 0 1.196085 7.402881 3.224928 17 6 0 0.435482 8.112362 2.306439 18 6 0 0.408441 9.509769 2.296063 19 6 0 1.248407 10.183505 3.158238 20 6 0 2.047289 9.496760 4.029117 21 6 0 2.560827 7.839703 6.471363 22 6 0 2.201596 7.117191 7.595872 23 6 0 1.753339 5.496160 9.349035 24 6 0 1.635891 6.839037 9.731222 25 6 0 1.266571 7.314691 11.074062 26 6 0 1.078588 6.427624 12.143050 27 6 0 0.727836 6.898030 13.398751 28 6 0 0.560138 8.274456 13.603996 29 6 0 0.748102 9.170787 12.542197 30 6 0 1.098262 8.689875 11.291060 31 6 0 0.198001 8.763485 14.898065 32 1 0 5.368844 7.893628 0.485289 33 1 0 4.809615 5.058637 3.484118 34 1 0 1.179776 6.320361 3.182978 35 1 0 -0.313669 10.013219 1.654320 36 1 0 2.573270 8.916984 6.600304 37 1 0 1.594801 4.613722 9.953841 38 1 0 1.209376 5.359457 12.007199 39 1 0 0.584664 6.206685 14.221907 40 1 0 0.618324 10.235443 12.703555 41 1 0 1.245124 9.375147 10.463883 42 1 0 4.669888 8.593165 4.962550 43 1 0 4.995829 6.929218 5.511919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072946 0.000000 3 F 5.682142 5.444922 0.000000 4 O 2.797633 4.946934 4.251649 0.000000 5 H 2.788094 4.454082 4.581930 0.966850 0.000000 6 N 6.827979 5.686805 5.637964 4.206752 4.801653 7 N 6.507159 5.418777 3.634232 4.011442 4.668787 8 N 5.299911 5.482634 3.727530 2.862970 3.648709 9 N 2.602791 7.633371 4.759592 4.206248 4.244903 10 N 9.351425 14.602949 11.593218 11.724485 11.627572 11 C 7.258937 5.517905 4.878266 4.605122 5.199707 12 C 5.557161 5.638674 5.000659 3.046899 3.767527 13 C 4.265392 5.830751 3.002322 2.352199 3.202821 14 C 3.334037 4.916004 2.865331 1.409220 1.951885 15 C 4.540702 3.622115 2.369006 2.466450 2.529943 16 C 5.043720 2.347612 3.636965 2.790142 2.493681 17 C 6.328715 1.345721 4.100126 4.177554 3.824336 18 C 7.066807 2.373096 3.634695 5.068744 4.830076 19 C 6.715872 3.614394 2.371503 4.879710 4.833778 20 C 5.556729 4.080994 1.368768 3.769568 3.885910 21 C 2.813262 5.813210 2.885594 2.395096 2.683480 22 C 1.773963 6.656230 4.197727 2.868200 2.973359 23 C 1.689869 8.393716 6.621867 4.439007 4.361510 24 C 2.561718 8.531443 6.084319 4.902227 4.863768 25 C 3.993585 9.755272 7.085665 6.361593 6.299706 26 C 4.683540 10.829853 8.441377 7.309237 7.214583 27 C 6.062332 12.004945 9.454587 8.649360 8.547188 28 C 6.767856 12.214032 9.307346 9.140465 9.055343 29 C 6.317851 11.278829 8.101068 8.409464 8.352569 30 C 5.008947 10.023345 6.900313 7.025706 6.984593 31 C 8.192169 13.522321 10.550444 10.565157 10.472823 32 H 8.305377 5.813457 5.451675 5.622426 6.156342 33 H 4.992173 6.022856 5.595411 2.745503 3.461189 34 H 4.751154 2.555315 4.536013 2.442583 1.991339 35 H 8.053130 2.598281 4.542404 6.110880 5.808726 36 H 3.761275 6.102058 2.215627 3.376323 3.646473 37 H 2.422489 9.160257 7.689709 5.211204 5.089271 38 H 4.394773 10.865368 8.828332 7.153549 7.045583 39 H 6.748849 12.859997 10.481457 9.432933 9.314930 40 H 7.152690 11.636375 8.231030 9.040738 8.996799 41 H 4.962067 9.355627 5.958165 6.595524 6.586700 42 H 4.930490 6.230930 2.336094 3.303880 4.065271 43 H 3.907839 6.725403 3.893523 2.531742 3.474447 6 7 8 9 10 6 N 0.000000 7 N 2.263551 0.000000 8 N 2.189885 1.352282 0.000000 9 N 8.017419 6.943905 6.036175 0.000000 10 N 15.570187 14.371772 13.536204 7.604903 0.000000 11 C 1.359502 1.320721 2.081500 8.021444 15.533499 12 C 1.320008 2.208199 1.347753 6.800247 14.321099 13 C 3.595791 2.431462 1.441298 4.676966 12.115561 14 C 4.354445 3.396495 2.485245 3.781214 11.376914 15 C 4.508436 3.317745 2.959167 4.648622 12.064442 16 C 4.490199 3.861119 3.568829 5.575722 12.911129 17 C 5.204866 4.489007 4.561842 6.614626 13.694479 18 C 5.913135 4.718202 5.058884 6.856849 13.668117 19 C 5.884291 4.247176 4.615828 6.142615 12.903277 20 C 5.219327 3.514509 3.596448 5.046631 12.117174 21 C 5.779442 4.611200 3.774422 2.380812 9.932680 22 C 6.748929 5.847997 4.853769 1.340659 8.902499 23 C 8.466515 7.978984 6.816997 2.306314 7.773491 24 C 8.875889 8.029771 7.005686 1.341122 6.860647 25 C 10.297905 9.337638 8.368774 2.437923 5.389211 26 C 11.291028 10.501864 9.453060 3.718488 4.831692 27 C 12.610205 11.724109 10.720515 4.859763 3.508435 28 C 13.021400 11.910452 11.023165 5.061150 2.592651 29 C 12.177387 10.903323 10.114915 4.215569 3.511317 30 C 10.808514 9.582118 8.764343 2.830480 4.833055 31 C 14.425211 13.261715 12.405118 6.459308 1.162649 32 H 2.151857 2.099506 3.123817 8.972263 16.451293 33 H 2.150246 3.234783 2.134740 6.587053 14.010842 34 H 4.297548 4.213130 3.686604 5.782220 13.141608 35 H 6.755611 5.623663 6.073286 7.772607 14.323115 36 H 6.289125 4.769019 4.187912 2.556131 9.726841 37 H 9.181928 8.875337 7.661688 3.343363 7.713118 38 H 11.135216 10.560058 9.426177 4.078259 5.630445 39 H 13.405777 12.627882 11.576570 5.823509 3.489492 40 H 12.677430 11.249912 10.567318 4.853361 3.494077 41 H 10.217234 8.837871 8.125458 2.466303 5.652254 42 H 4.205603 2.495218 2.051398 4.784259 11.990567 43 H 3.979099 3.229666 2.077370 4.562536 11.826784 11 12 13 14 15 11 C 0.000000 12 C 2.088457 0.000000 13 C 3.467127 2.520382 0.000000 14 C 4.331209 3.272423 1.549100 0.000000 15 C 4.197934 3.789797 2.563925 1.567608 0.000000 16 C 4.359292 3.987297 3.594758 2.568909 1.398665 17 C 4.865111 4.992742 4.740678 3.842020 2.402044 18 C 5.270326 5.754749 5.126407 4.372845 2.805244 19 C 5.094466 5.582590 4.443670 3.856694 2.414448 20 C 4.555687 4.672265 3.167934 2.590067 1.395995 21 C 5.683087 4.650619 2.497721 1.477170 2.430248 22 C 6.841526 5.525109 3.573343 2.570400 3.619477 23 C 8.829350 7.179945 5.636240 4.736664 5.850177 24 C 9.032293 7.608856 5.684384 4.795287 5.765604 25 C 10.395458 9.033563 7.003006 6.163802 7.039591 26 C 11.501876 9.999966 8.121920 7.299669 8.250573 27 C 12.768032 11.322885 9.357370 8.558943 9.445791 28 C 13.035737 11.765453 9.617708 8.842169 9.597277 29 C 12.076957 10.963014 8.699200 7.936632 8.584320 30 C 10.733994 9.593233 7.358480 6.563258 7.254019 31 C 14.409160 13.173201 10.989901 10.236571 10.950802 32 H 1.081662 3.132520 4.454498 5.288966 4.951193 33 H 3.148755 1.080261 2.851372 3.381479 4.183785 34 H 4.495540 3.750952 3.826650 2.794635 2.179423 35 H 6.070048 6.719725 6.202507 5.456457 3.889313 36 H 5.966224 5.261960 2.903385 2.194330 2.670983 37 H 9.653215 7.895742 6.547699 5.682474 6.812163 38 H 11.472842 9.833339 8.165063 7.347386 8.390804 39 H 13.634101 12.106136 10.237498 9.447051 10.378448 40 H 12.468889 11.504816 9.151861 8.429703 8.954592 41 H 10.031595 9.052947 6.724270 5.950674 6.516518 42 H 3.743191 3.334149 1.087995 2.176597 2.831179 43 H 4.104631 2.768885 1.092930 2.152747 3.496361 16 17 18 19 20 16 C 0.000000 17 C 1.387625 0.000000 18 C 2.433546 1.397706 0.000000 19 C 2.781916 2.382444 1.379424 0.000000 20 C 2.399083 2.735342 2.385260 1.366844 0.000000 21 C 3.548616 4.683804 4.985480 4.265285 2.995685 22 C 4.494199 5.664594 6.085048 5.477541 4.290444 23 C 6.438230 7.627544 8.225704 7.781525 6.662788 24 C 6.545473 7.628221 7.995063 7.385102 6.304502 25 C 7.849946 8.842975 9.088895 8.419661 7.416347 26 C 8.972058 10.000542 10.339819 9.739729 8.728911 27 C 10.197098 11.162413 11.410208 10.767240 9.812461 28 C 10.434995 11.299407 11.376218 10.641054 9.766471 29 C 9.494086 10.295083 10.257364 9.451698 8.617812 30 C 8.168746 9.027525 9.058589 8.270204 7.368008 31 C 11.794470 12.610686 12.625833 11.871956 11.049506 32 H 5.015813 5.263316 5.522356 5.419058 5.114829 33 H 4.315120 5.463076 6.371372 6.249214 5.255892 34 H 1.083455 2.129217 3.399102 3.863833 3.399712 35 H 3.400005 2.144701 1.089376 2.175051 3.388291 36 H 3.947444 4.863623 4.854314 3.899635 2.687713 37 H 7.294975 8.489244 9.166258 8.793333 7.690980 38 H 9.016875 10.113464 10.591163 10.078546 9.026028 39 H 11.078730 12.067818 12.376072 11.775417 10.810034 40 H 9.909671 10.613243 10.434871 9.566232 8.822329 41 H 7.502980 8.294217 8.211665 7.350231 6.485713 42 H 4.062439 5.021582 5.109818 4.182254 2.926739 43 H 4.460128 5.698394 6.168071 5.493029 4.181491 21 22 23 24 25 21 C 0.000000 22 C 1.384049 0.000000 23 C 3.798056 2.429456 0.000000 24 C 3.533203 2.226457 1.401135 0.000000 25 C 4.809946 3.607087 2.553373 1.471687 0.000000 26 C 6.029845 4.734287 3.021495 2.509334 1.401771 27 C 7.227400 5.991110 4.406483 3.778731 2.422400 28 C 7.420662 6.334918 5.219899 4.268026 2.796562 29 C 6.474008 5.549416 4.970881 3.758564 2.422668 30 C 5.107972 4.164744 3.794786 2.479463 1.402336 31 C 8.800320 7.748980 6.624667 5.698007 4.226564 32 H 6.612181 7.822705 9.868420 10.026683 11.370397 33 H 4.659936 5.286392 6.627934 7.229707 8.674687 34 H 3.876748 4.599205 6.247283 6.584571 7.953957 35 H 6.015879 7.072169 9.158875 8.894525 9.925258 36 H 1.085042 2.090109 4.464286 3.872879 4.928419 37 H 4.844359 3.492217 1.081491 2.236801 2.942425 38 H 6.214783 4.851178 2.716692 2.747934 2.167247 39 H 8.163511 6.880975 5.061178 4.655233 3.406113 40 H 6.953640 6.190207 5.916237 4.626638 3.406796 41 H 4.475364 3.773418 4.067887 2.668585 2.149013 42 H 2.700436 3.899404 6.110560 5.917967 7.111093 43 H 2.771056 3.490836 5.224065 5.394427 6.707711 26 27 28 29 30 26 C 0.000000 27 C 1.386035 0.000000 28 C 2.411211 1.401712 0.000000 29 C 2.791680 2.428892 1.402197 0.000000 30 C 2.417447 2.791108 2.410772 1.385363 0.000000 31 C 3.717766 2.451242 1.430003 2.453288 3.718383 32 H 12.508351 13.758185 13.977451 12.975030 11.646311 33 H 9.527424 10.878614 11.437285 10.744974 9.375947 34 H 8.961285 10.242068 10.620737 9.793173 8.447617 35 H 11.171765 12.195113 12.107088 10.971915 9.829117 36 H 6.257237 7.328075 7.315548 6.221073 4.922441 37 H 2.889525 4.223399 5.272109 5.308797 4.318533 38 H 1.084686 2.129673 3.386516 3.876240 3.408356 39 H 2.148121 1.084455 2.158262 3.410871 3.875549 40 H 3.876273 3.410808 2.158622 1.084606 2.148084 41 H 3.396355 3.875196 3.397210 2.146668 1.084153 42 H 8.315442 9.464816 9.574247 8.553660 7.267455 43 H 7.718048 8.967656 9.325595 8.514260 7.189535 31 32 33 34 35 31 C 0.000000 32 H 15.336961 0.000000 33 H 12.855780 4.164478 0.000000 34 H 12.007331 5.225034 3.854655 0.000000 35 H 13.312416 6.176590 7.358266 4.266659 0.000000 36 H 8.632398 6.801169 5.440469 4.512471 5.830858 37 H 6.604311 10.707692 7.238115 6.994959 10.083595 38 H 4.579016 12.509101 9.257166 8.876434 11.452479 39 H 2.672812 14.643388 11.596049 11.055543 13.162103 40 H 2.675669 13.316815 11.373841 10.309437 11.090699 41 H 4.597017 10.898270 8.947345 7.896047 8.969134 42 H 10.896845 4.585167 3.833820 4.529171 6.147908 43 H 10.699693 5.131884 2.765091 4.511866 7.251407 36 37 38 39 40 36 H 0.000000 37 H 5.542715 0.000000 38 H 6.614433 2.218322 0.000000 39 H 8.330013 4.666293 2.452140 0.000000 40 H 6.542922 6.333892 4.960796 4.305510 0.000000 41 H 4.111098 4.801415 4.302194 4.959648 2.479742 42 H 2.680093 7.085557 8.488762 10.398078 8.890186 43 H 3.317317 6.054683 7.680497 9.790011 9.045071 41 42 43 41 H 0.000000 42 H 6.527263 0.000000 43 H 6.676249 1.782348 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): 0.3150512 0.0583377 0.0552083 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 2801.3843859804 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-83015.chk" B after Tr= -0.000004 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= 37192323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2144. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2027 776. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2144. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 1958 1841. Error on total polarization charges = 0.00821 SCF Done: E(RAPF) = -1753.54017657 A.U. after 2 cycles NFock= 2 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 0.000000462 0.000000001 0.000000002 2 9 -0.000001098 -0.000000424 0.000000552 3 9 -0.000000741 0.000000052 -0.000000223 4 8 -0.000000154 0.000000032 -0.000000075 5 1 -0.000000195 -0.000000100 0.000000132 6 7 -0.000000908 0.000000249 -0.000000609 7 7 -0.000000989 0.000000215 -0.000000571 8 7 -0.000000665 0.000000254 -0.000000531 9 7 0.000000360 0.000000077 0.000000076 10 7 0.000001688 -0.000000060 0.000000427 11 6 -0.000001117 0.000000239 -0.000000627 12 6 -0.000000634 0.000000257 -0.000000516 13 6 -0.000000434 0.000000213 -0.000000492 14 6 -0.000000299 0.000000049 -0.000000222 15 6 -0.000000684 -0.000000064 -0.000000010 16 6 -0.000000763 -0.000000206 0.000000192 17 6 -0.000000992 -0.000000265 0.000000357 18 6 -0.000001127 -0.000000210 0.000000398 19 6 -0.000001144 -0.000000549 0.000000085 20 6 -0.000000910 0.000000042 -0.000000084 21 6 -0.000000099 0.000000055 -0.000000150 22 6 0.000000183 -0.000000020 0.000000043 23 6 0.000000757 0.000000006 0.000000188 24 6 0.000000671 -0.000000040 0.000000152 25 6 0.000000899 -0.000000003 0.000000202 26 6 0.000001232 0.000000001 0.000000251 27 6 0.000001441 -0.000000070 0.000000303 28 6 0.000001316 -0.000000049 0.000000292 29 6 0.000000985 -0.000000003 0.000000218 30 6 0.000000781 -0.000000035 0.000000185 31 6 0.000001495 -0.000000017 0.000000459 32 1 -0.000001375 0.000000239 -0.000000674 33 1 -0.000000399 0.000000235 -0.000000484 34 1 -0.000000616 -0.000000213 0.000000238 35 1 -0.000001378 -0.000000463 0.000000479 36 1 -0.000000232 0.000000084 -0.000000108 37 1 0.000001000 -0.000000015 0.000000203 38 1 0.000001333 -0.000000000 0.000000253 39 1 0.000001684 -0.000000017 0.000000374 40 1 0.000000880 -0.000000038 0.000000268 41 1 0.000000524 -0.000000020 0.000000146 42 1 -0.000000531 0.000000272 -0.000000539 43 1 -0.000000206 0.000000311 -0.000000559 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001688 RMS 0.000000584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000226 RMS 0.000000029 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 61 Trust test= 0.00D+00 RLast= 1.04D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 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 --- 0.00064 0.00329 0.00461 0.00565 0.00878 Eigenvalues --- 0.01193 0.01500 0.01530 0.01709 0.01786 Eigenvalues --- 0.01816 0.01859 0.01933 0.02023 0.02063 Eigenvalues --- 0.02064 0.02109 0.02127 0.02132 0.02167 Eigenvalues --- 0.02171 0.02176 0.02201 0.02207 0.02239 Eigenvalues --- 0.02295 0.02337 0.02453 0.02478 0.02494 Eigenvalues --- 0.02523 0.03858 0.04485 0.04883 0.05498 Eigenvalues --- 0.05767 0.06248 0.06523 0.07197 0.07346 Eigenvalues --- 0.07720 0.08346 0.09445 0.11794 0.12729 Eigenvalues --- 0.15095 0.15677 0.15850 0.15938 0.15960 Eigenvalues --- 0.15993 0.16003 0.16006 0.16020 0.16068 Eigenvalues --- 0.16179 0.16625 0.18814 0.20734 0.22034 Eigenvalues --- 0.22677 0.22961 0.23108 0.23341 0.23714 Eigenvalues --- 0.23907 0.24227 0.24339 0.24754 0.24970 Eigenvalues --- 0.25057 0.25128 0.25402 0.25814 0.25964 Eigenvalues --- 0.27358 0.28247 0.31573 0.33083 0.34308 Eigenvalues --- 0.34443 0.34639 0.34968 0.35210 0.35322 Eigenvalues --- 0.35354 0.35377 0.35444 0.35532 0.35706 Eigenvalues --- 0.35827 0.35915 0.36295 0.36973 0.39735 Eigenvalues --- 0.40322 0.40826 0.41372 0.41690 0.42374 Eigenvalues --- 0.43094 0.43922 0.44710 0.45506 0.45680 Eigenvalues --- 0.46251 0.46533 0.46736 0.47129 0.48502 Eigenvalues --- 0.49350 0.50124 0.51508 0.51976 0.52217 Eigenvalues --- 0.53330 0.54182 0.54511 0.55674 0.56870 Eigenvalues --- 0.59849 0.66151 1.26279 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-6.51960641D-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= 6.43298266D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002980 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35230 0.00000 0.00000 -0.00000 -0.00000 3.35230 R2 3.19339 0.00000 0.00000 0.00000 0.00000 3.19339 R3 2.54304 -0.00000 0.00000 -0.00000 -0.00000 2.54304 R4 2.58660 0.00000 0.00000 -0.00000 -0.00000 2.58660 R5 1.82708 0.00000 0.00000 0.00000 0.00000 1.82708 R6 2.66304 -0.00000 0.00000 -0.00000 -0.00000 2.66304 R7 2.56909 -0.00000 0.00000 -0.00000 -0.00000 2.56909 R8 2.49445 0.00000 0.00000 0.00000 0.00000 2.49445 R9 2.55544 -0.00000 0.00000 -0.00000 -0.00000 2.55544 R10 2.49580 0.00000 0.00000 0.00000 0.00000 2.49580 R11 2.54688 -0.00000 0.00000 -0.00000 -0.00000 2.54688 R12 2.72366 -0.00000 0.00000 0.00000 0.00000 2.72366 R13 2.53348 0.00000 0.00000 -0.00000 -0.00000 2.53348 R14 2.53435 0.00000 0.00000 0.00000 0.00000 2.53435 R15 2.19709 -0.00000 0.00000 -0.00000 -0.00000 2.19709 R16 2.04404 -0.00000 0.00000 0.00000 0.00000 2.04404 R17 2.04140 0.00000 0.00000 0.00000 0.00000 2.04140 R18 2.92738 -0.00000 0.00000 -0.00000 -0.00000 2.92738 R19 2.05601 0.00000 0.00000 0.00000 0.00000 2.05601 R20 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R21 2.96235 0.00000 0.00000 0.00000 0.00000 2.96235 R22 2.79145 0.00000 0.00000 -0.00000 -0.00000 2.79145 R23 2.64309 -0.00000 0.00000 0.00000 0.00000 2.64309 R24 2.63805 -0.00000 0.00000 -0.00000 -0.00000 2.63805 R25 2.62223 -0.00000 0.00000 -0.00000 -0.00000 2.62223 R26 2.04743 -0.00000 0.00000 0.00000 0.00000 2.04743 R27 2.64128 -0.00000 0.00000 -0.00000 -0.00000 2.64128 R28 2.60673 -0.00000 0.00000 -0.00000 -0.00000 2.60673 R29 2.05862 -0.00000 0.00000 -0.00000 -0.00000 2.05862 R30 2.58296 -0.00000 0.00000 -0.00000 -0.00000 2.58296 R31 2.61547 0.00000 0.00000 0.00000 0.00000 2.61547 R32 2.05043 0.00000 0.00000 0.00000 0.00000 2.05043 R33 2.64776 0.00000 0.00000 0.00000 0.00000 2.64776 R34 2.04372 0.00000 0.00000 0.00000 0.00000 2.04372 R35 2.78109 0.00000 0.00000 0.00000 0.00000 2.78109 R36 2.64896 0.00000 0.00000 0.00000 0.00000 2.64896 R37 2.65003 0.00000 0.00000 0.00000 0.00000 2.65003 R38 2.61923 0.00000 0.00000 -0.00000 -0.00000 2.61923 R39 2.04976 0.00000 0.00000 -0.00000 -0.00000 2.04976 R40 2.64885 0.00000 0.00000 0.00000 0.00000 2.64885 R41 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 R42 2.64977 0.00000 0.00000 0.00000 0.00000 2.64977 R43 2.70231 0.00000 0.00000 0.00000 0.00000 2.70231 R44 2.61796 0.00000 0.00000 0.00000 0.00000 2.61796 R45 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R46 2.04875 0.00000 0.00000 -0.00000 -0.00000 2.04875 A1 1.55406 0.00000 0.00000 0.00000 0.00000 1.55406 A2 1.90318 -0.00000 0.00000 0.00000 0.00000 1.90318 A3 1.78730 -0.00000 0.00000 0.00000 0.00000 1.78730 A4 1.78511 0.00000 0.00000 0.00000 0.00000 1.78511 A5 1.91530 -0.00000 0.00000 0.00000 0.00000 1.91530 A6 2.11135 -0.00000 0.00000 -0.00000 -0.00000 2.11135 A7 2.25599 0.00000 0.00000 -0.00000 -0.00000 2.25599 A8 1.95899 0.00000 0.00000 0.00000 0.00000 1.95899 A9 2.01127 -0.00000 0.00000 -0.00000 -0.00000 2.01127 A10 2.15100 0.00000 0.00000 0.00000 0.00000 2.15100 A11 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 A12 1.92579 -0.00000 0.00000 -0.00000 -0.00000 1.92579 A13 2.21563 -0.00000 0.00000 -0.00000 -0.00000 2.21563 A14 2.14177 0.00000 0.00000 0.00000 0.00000 2.14177 A15 1.96121 0.00000 0.00000 0.00000 0.00000 1.96121 A16 1.87759 0.00000 0.00000 -0.00000 -0.00000 1.87759 A17 1.90844 0.00000 0.00000 0.00000 0.00000 1.90844 A18 1.92025 -0.00000 0.00000 -0.00000 -0.00000 1.92025 A19 1.88301 -0.00000 0.00000 0.00000 0.00000 1.88301 A20 1.91322 0.00000 0.00000 -0.00000 -0.00000 1.91322 A21 1.83668 0.00000 0.00000 0.00000 0.00000 1.83668 A22 1.95111 -0.00000 0.00000 -0.00000 -0.00000 1.95111 A23 1.95709 -0.00000 0.00000 0.00000 0.00000 1.95709 A24 1.93205 0.00000 0.00000 -0.00000 -0.00000 1.93205 A25 1.94124 -0.00000 0.00000 0.00000 0.00000 1.94124 A26 1.84783 -0.00000 0.00000 -0.00000 -0.00000 1.84783 A27 2.09257 -0.00000 0.00000 -0.00000 -0.00000 2.09257 A28 2.12471 0.00000 0.00000 -0.00000 -0.00000 2.12471 A29 2.06449 -0.00000 0.00000 0.00000 0.00000 2.06449 A30 2.07877 -0.00000 0.00000 -0.00000 -0.00000 2.07877 A31 2.13463 0.00000 0.00000 0.00000 0.00000 2.13463 A32 2.06800 0.00000 0.00000 -0.00000 -0.00000 2.06800 A33 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 A34 2.09014 -0.00000 0.00000 -0.00000 -0.00000 2.09014 A35 2.12551 0.00000 0.00000 -0.00000 -0.00000 2.12551 A36 2.06223 -0.00000 0.00000 -0.00000 -0.00000 2.06223 A37 2.07059 0.00000 0.00000 0.00000 0.00000 2.07059 A38 2.14851 0.00000 0.00000 0.00000 0.00000 2.14851 A39 2.10451 0.00000 0.00000 0.00000 0.00000 2.10451 A40 2.05822 0.00000 0.00000 0.00000 0.00000 2.05822 A41 2.09790 0.00000 0.00000 0.00000 0.00000 2.09790 A42 2.12628 -0.00000 0.00000 -0.00000 -0.00000 2.12628 A43 2.23152 0.00000 0.00000 0.00000 0.00000 2.23152 A44 2.04219 -0.00000 0.00000 0.00000 0.00000 2.04219 A45 2.00945 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2.09332 A64 2.09530 -0.00000 0.00000 -0.00000 -0.00000 2.09530 A65 2.09279 0.00000 0.00000 0.00000 0.00000 2.09279 A66 2.09509 -0.00000 0.00000 0.00000 0.00000 2.09509 A67 2.08961 -0.00000 0.00000 0.00000 0.00000 2.08961 A68 2.09299 -0.00000 0.00000 -0.00000 -0.00000 2.09299 A69 2.10059 0.00000 0.00000 0.00000 0.00000 2.10059 A70 2.10656 0.00000 0.00000 0.00000 0.00000 2.10656 A71 2.07776 0.00000 0.00000 -0.00000 -0.00000 2.07776 A72 2.09887 -0.00000 0.00000 -0.00000 -0.00000 2.09887 A73 3.14103 0.00000 0.00000 0.00000 0.00000 3.14104 A74 3.14140 -0.00000 0.00000 0.00000 0.00000 3.14140 D1 -0.00587 0.00000 0.00000 0.00000 0.00000 -0.00587 D2 3.08322 0.00000 0.00000 0.00000 0.00000 3.08322 D3 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 D4 3.13368 -0.00000 0.00000 0.00000 0.00000 3.13368 D5 -2.88767 -0.00000 0.00000 0.00000 0.00000 -2.88767 D6 -0.78937 0.00000 0.00000 0.00000 0.00000 -0.78937 D7 1.28275 -0.00000 0.00000 -0.00000 -0.00000 1.28275 D8 0.00254 0.00000 0.00000 0.00000 0.00000 0.00254 D9 3.13691 0.00000 0.00000 -0.00000 -0.00000 3.13691 D10 -0.00479 -0.00000 0.00000 -0.00000 -0.00000 -0.00479 D11 3.13760 0.00000 0.00000 0.00000 0.00000 3.13760 D12 -0.00371 0.00000 0.00000 0.00000 0.00000 -0.00371 D13 -3.11301 0.00000 0.00000 0.00000 0.00000 -3.11300 D14 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D15 -3.13381 -0.00000 0.00000 0.00000 0.00000 -3.13381 D16 0.00565 0.00000 0.00000 0.00000 0.00000 0.00565 D17 -3.13670 -0.00000 0.00000 -0.00000 -0.00000 -3.13670 D18 3.11148 -0.00000 0.00000 -0.00000 -0.00000 3.11148 D19 -0.03087 -0.00000 0.00000 -0.00000 -0.00000 -0.03087 D20 1.78451 -0.00000 0.00000 0.00000 0.00000 1.78451 D21 -0.33169 0.00000 0.00000 0.00000 0.00000 -0.33169 D22 -2.40829 -0.00000 0.00000 0.00000 0.00000 -2.40829 D23 -1.31783 -0.00000 0.00000 0.00000 0.00000 -1.31783 D24 2.84917 0.00000 0.00000 0.00000 0.00000 2.84917 D25 0.77256 -0.00000 0.00000 0.00000 0.00000 0.77256 D26 0.01030 -0.00000 0.00000 -0.00000 -0.00000 0.01029 D27 -3.08101 -0.00000 0.00000 -0.00000 -0.00000 -3.08101 D28 -0.01048 0.00000 0.00000 0.00000 0.00000 -0.01048 D29 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14124 D30 1.13830 0.00000 0.00000 0.00000 0.00000 1.13830 D31 -0.97254 0.00000 0.00000 0.00000 0.00000 -0.97253 D32 -3.02178 0.00000 0.00000 0.00000 0.00000 -3.02177 D33 -3.05331 0.00000 0.00000 0.00000 0.00000 -3.05331 D34 1.11904 0.00000 0.00000 0.00000 0.00000 1.11904 D35 -0.93020 0.00000 0.00000 0.00000 0.00000 -0.93020 D36 -0.96681 -0.00000 0.00000 0.00000 0.00000 -0.96680 D37 -3.07764 -0.00000 0.00000 0.00000 0.00000 -3.07764 D38 1.15630 -0.00000 0.00000 0.00000 0.00000 1.15631 D39 -0.04753 -0.00000 0.00000 0.00000 0.00000 -0.04753 D40 -3.13099 -0.00000 0.00000 0.00000 0.00000 -3.13099 D41 1.99401 0.00000 0.00000 0.00000 0.00000 1.99402 D42 -1.08944 0.00000 0.00000 0.00000 0.00000 -1.08944 D43 -2.18343 0.00000 0.00000 0.00000 0.00000 -2.18343 D44 1.01629 0.00000 0.00000 0.00000 0.00000 1.01629 D45 0.10671 -0.00000 0.00000 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0.00000 -3.11027 D64 0.09459 -0.00000 0.00000 0.00000 0.00000 0.09459 D65 0.09164 0.00000 0.00000 0.00000 0.00000 0.09164 D66 -2.98669 0.00000 0.00000 0.00000 0.00000 -2.98669 D67 -0.04002 -0.00000 0.00000 -0.00000 -0.00000 -0.04002 D68 3.03529 -0.00000 0.00000 -0.00000 -0.00000 3.03529 D69 3.05567 -0.00000 0.00000 -0.00000 -0.00000 3.05567 D70 -0.04259 0.00000 0.00000 -0.00000 -0.00000 -0.04259 D71 0.07943 -0.00000 0.00000 0.00000 0.00000 0.07943 D72 -3.11919 0.00000 0.00000 0.00000 0.00000 -3.11918 D73 -3.07156 -0.00000 0.00000 0.00000 0.00000 -3.07156 D74 0.01300 -0.00000 0.00000 0.00000 0.00000 0.01301 D75 0.00590 0.00000 0.00000 -0.00000 -0.00000 0.00590 D76 3.13674 0.00000 0.00000 0.00000 0.00000 3.13674 D77 -3.12697 0.00000 0.00000 -0.00001 -0.00001 -3.12698 D78 0.00386 -0.00000 0.00000 -0.00000 -0.00000 0.00385 D79 -3.07754 -0.00000 0.00000 -0.00005 -0.00005 -3.07759 D80 0.06395 -0.00000 0.00000 -0.00004 -0.00004 0.06391 D81 0.07537 -0.00000 0.00000 -0.00005 -0.00005 0.07532 D82 -3.06632 -0.00000 0.00000 -0.00005 -0.00005 -3.06637 D83 -3.13895 0.00000 0.00000 -0.00000 -0.00000 -3.13895 D84 0.00829 -0.00000 0.00000 -0.00000 -0.00000 0.00829 D85 0.00274 0.00000 0.00000 -0.00000 -0.00000 0.00274 D86 -3.13320 -0.00000 0.00000 -0.00001 -0.00001 -3.13321 D87 3.13923 0.00000 0.00000 0.00000 0.00000 3.13923 D88 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D89 -0.00245 0.00000 0.00000 0.00000 0.00000 -0.00245 D90 3.14026 -0.00000 0.00000 0.00000 0.00000 3.14026 D91 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13505 0.00000 0.00000 0.00000 0.00000 3.13505 D94 -0.00463 0.00000 0.00000 0.00000 0.00000 -0.00463 D95 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D96 3.14135 0.00000 0.00000 -0.00000 -0.00000 3.14135 D97 3.13866 0.00000 0.00000 0.00000 0.00000 3.13867 D98 -0.00215 0.00000 0.00000 0.00000 0.00000 -0.00215 D99 0.00130 0.00000 0.00000 -0.00000 -0.00000 0.00130 D100 -3.14099 0.00000 0.00000 -0.00000 -0.00000 -3.14099 D101 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D102 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D103 0.00045 -0.00000 0.00000 -0.00000 -0.00000 0.00045 D104 3.14091 0.00000 0.00000 -0.00000 -0.00000 3.14091 D105 -3.14043 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D106 0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000184 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-3.355856D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188326 5.347827 7.722861 2 9 0 -0.344104 7.422883 1.453298 3 9 0 2.950002 10.166724 4.809988 4 8 0 2.719541 5.927452 5.037976 5 1 0 1.771481 5.742799 4.994548 6 7 0 5.179233 6.080592 1.628691 7 7 0 4.919251 8.144678 2.520665 8 7 0 4.750547 7.192494 3.465944 9 7 0 1.879740 7.719597 8.749510 10 7 0 -0.096617 9.160470 15.950374 11 6 0 5.173788 7.427131 1.441480 12 6 0 4.904926 5.972078 2.915315 13 6 0 4.413380 7.545215 4.822131 14 6 0 2.912836 7.320034 5.134175 15 6 0 2.012011 8.104083 4.118707 16 6 0 1.196084 7.402869 3.224936 17 6 0 0.435474 8.112345 2.306449 18 6 0 0.408424 9.509751 2.296072 19 6 0 1.248390 10.183493 3.158243 20 6 0 2.047280 9.496754 4.029119 21 6 0 2.560835 7.839701 6.471364 22 6 0 2.201606 7.117189 7.595874 23 6 0 1.753350 5.496159 9.349038 24 6 0 1.635896 6.839035 9.731223 25 6 0 1.266572 7.314691 11.074061 26 6 0 1.078536 6.427621 12.143038 27 6 0 0.727781 6.898029 13.398737 28 6 0 0.560134 8.274459 13.603993 29 6 0 0.748150 9.170793 12.542205 30 6 0 1.098312 8.689879 11.291070 31 6 0 0.197994 8.763490 14.898060 32 1 0 5.368832 7.893644 0.485282 33 1 0 4.809630 5.058649 3.484111 34 1 0 1.179782 6.320349 3.182986 35 1 0 -0.313692 10.013197 1.654332 36 1 0 2.573274 8.916983 6.600305 37 1 0 1.594817 4.613719 9.953844 38 1 0 1.209280 5.359449 12.007179 39 1 0 0.584567 6.206681 14.221884 40 1 0 0.618411 10.235452 12.703572 41 1 0 1.245214 9.375153 10.463901 42 1 0 4.669887 8.593176 4.962545 43 1 0 4.995841 6.929230 5.511913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072940 0.000000 3 F 5.682143 5.444921 0.000000 4 O 2.797635 4.946934 4.251649 0.000000 5 H 2.788092 4.454081 4.581931 0.966850 0.000000 6 N 6.827985 5.686805 5.637961 4.206752 4.801652 7 N 6.507163 5.418779 3.634228 4.011443 4.668788 8 N 5.299917 5.482635 3.727528 2.862971 3.648709 9 N 2.602791 7.633363 4.759593 4.206248 4.244901 10 N 9.351426 14.602934 11.593215 11.724486 11.627570 11 C 7.258942 5.517906 4.878263 4.605122 5.199707 12 C 5.557167 5.638674 5.000657 3.046899 3.767527 13 C 4.265397 5.830752 3.002321 2.352199 3.202821 14 C 3.334037 4.916004 2.865332 1.409220 1.951885 15 C 4.540700 3.622115 2.369006 2.466450 2.529943 16 C 5.043716 2.347612 3.636965 2.790142 2.493680 17 C 6.328710 1.345721 4.100126 4.177554 3.824335 18 C 7.066802 2.373096 3.634695 5.068744 4.830075 19 C 6.715868 3.614393 2.371503 4.879709 4.833777 20 C 5.556727 4.080994 1.368768 3.769568 3.885910 21 C 2.813262 5.813209 2.885595 2.395096 2.683480 22 C 1.773963 6.656225 4.197728 2.868200 2.973358 23 C 1.689869 8.393706 6.621868 4.439008 4.361507 24 C 2.561718 8.531432 6.084320 4.902228 4.863766 25 C 3.993586 9.755259 7.085665 6.361594 6.299704 26 C 4.683541 10.829820 8.441380 7.309238 7.214573 27 C 6.062334 12.004913 9.454589 8.649361 8.547179 28 C 6.767857 12.214017 9.307344 9.140466 9.055341 29 C 6.317852 11.278833 8.101062 8.409464 8.352573 30 C 5.008947 10.023353 6.900308 7.025707 6.984599 31 C 8.192170 13.522305 10.550442 10.565158 10.472822 32 H 8.305381 5.813459 5.451671 5.622426 6.156342 33 H 4.992180 6.022855 5.595409 2.745504 3.461189 34 H 4.751149 2.555315 4.536014 2.442583 1.991338 35 H 8.053124 2.598281 4.542404 6.110880 5.808725 36 H 3.761275 6.102058 2.215629 3.376324 3.646474 37 H 2.422489 9.160246 7.689711 5.211205 5.089269 38 H 4.394775 10.865320 8.828339 7.153551 7.045568 39 H 6.748850 12.859953 10.481461 9.432934 9.314918 40 H 7.152691 11.636393 8.231021 9.040739 8.996808 41 H 4.962068 9.355655 5.958156 6.595525 6.586713 42 H 4.930494 6.230931 2.336093 3.303880 4.065271 43 H 3.907847 6.725404 3.893523 2.531742 3.474447 6 7 8 9 10 6 N 0.000000 7 N 2.263551 0.000000 8 N 2.189885 1.352282 0.000000 9 N 8.017422 6.943906 6.036177 0.000000 10 N 15.570191 14.371772 13.536208 7.604903 0.000000 11 C 1.359502 1.320721 2.081500 8.021445 15.533500 12 C 1.320008 2.208199 1.347753 6.800250 14.321104 13 C 3.595791 2.431462 1.441298 4.676969 12.115564 14 C 4.354445 3.396495 2.485245 3.781214 11.376913 15 C 4.508435 3.317745 2.959167 4.648619 12.064436 16 C 4.490199 3.861121 3.568830 5.575717 12.911120 17 C 5.204866 4.489008 4.561842 6.614619 13.694465 18 C 5.913134 4.718202 5.058884 6.856842 13.668102 19 C 5.884288 4.247175 4.615826 6.142610 12.903265 20 C 5.219324 3.514507 3.596447 5.046627 12.117166 21 C 5.779442 4.611199 3.774422 2.380812 9.932679 22 C 6.748932 5.847998 4.853772 1.340659 8.902499 23 C 8.466522 7.978989 6.817003 2.306314 7.773493 24 C 8.875894 8.029774 7.005691 1.341123 6.860648 25 C 10.297910 9.337641 8.368779 2.437922 5.389212 26 C 11.291043 10.501878 9.453077 3.718489 4.831692 27 C 12.610219 11.724121 10.720529 4.859764 3.508435 28 C 13.021405 11.910453 11.023169 5.061150 2.592651 29 C 12.177382 10.903314 10.114908 4.215567 3.511318 30 C 10.808509 9.582109 8.764336 2.830478 4.833055 31 C 14.425216 13.261716 12.405122 6.459308 1.162649 32 H 2.151857 2.099506 3.123817 8.972264 16.451293 33 H 2.150246 3.234783 2.134740 6.587057 14.010849 34 H 4.297548 4.213132 3.686606 5.782216 13.141601 35 H 6.755610 5.623664 6.073287 7.772599 14.323096 36 H 6.289124 4.769017 4.187911 2.556131 9.726839 37 H 9.181935 8.875341 7.661694 3.343363 7.713122 38 H 11.135240 10.560082 9.426204 4.078262 5.630445 39 H 13.405796 12.627900 11.576592 5.823510 3.489492 40 H 12.677419 11.249895 10.567304 4.853358 3.494077 41 H 10.217220 8.837852 8.125440 2.466299 5.652254 42 H 4.205603 2.495218 2.051398 4.784262 11.990569 43 H 3.979100 3.229666 2.077370 4.562543 11.826792 11 12 13 14 15 11 C 0.000000 12 C 2.088457 0.000000 13 C 3.467127 2.520382 0.000000 14 C 4.331209 3.272422 1.549100 0.000000 15 C 4.197933 3.789796 2.563926 1.567608 0.000000 16 C 4.359292 3.987297 3.594759 2.568909 1.398665 17 C 4.865112 4.992741 4.740679 3.842020 2.402044 18 C 5.270326 5.754748 5.126407 4.372845 2.805244 19 C 5.094463 5.582588 4.443669 3.856694 2.414447 20 C 4.555685 4.672263 3.167933 2.590067 1.395995 21 C 5.683086 4.650620 2.497722 1.477170 2.430247 22 C 6.841528 5.525112 3.573346 2.570400 3.619475 23 C 8.829356 7.179953 5.636247 4.736665 5.850174 24 C 9.032297 7.608862 5.684390 4.795288 5.765601 25 C 10.395461 9.033569 7.003012 6.163803 7.039586 26 C 11.501889 9.999983 8.121938 7.299672 8.250563 27 C 12.768043 11.322900 9.357385 8.558945 9.445781 28 C 13.035739 11.765458 9.617712 8.842168 9.597272 29 C 12.076950 10.963009 8.699193 7.936629 8.584319 30 C 10.733986 9.593228 7.358471 6.563255 7.254019 31 C 14.409162 13.173207 10.989905 10.236571 10.950796 32 H 1.081662 3.132520 4.454498 5.288965 4.951193 33 H 3.148755 1.080261 2.851373 3.381479 4.183784 34 H 4.495542 3.750952 3.826650 2.794635 2.179423 35 H 6.070048 6.719724 6.202507 5.456457 3.889313 36 H 5.966222 5.261960 2.903384 2.194331 2.670983 37 H 9.653220 7.895749 6.547705 5.682475 6.812159 38 H 11.472864 9.833367 8.165093 7.347392 8.390791 39 H 13.634118 12.106158 10.237521 9.447055 10.378436 40 H 12.468875 11.504805 9.151845 8.429698 8.954594 41 H 10.031579 9.052932 6.724248 5.950669 6.516525 42 H 3.743191 3.334149 1.087995 2.176597 2.831180 43 H 4.104631 2.768885 1.092930 2.152747 3.496361 16 17 18 19 20 16 C 0.000000 17 C 1.387625 0.000000 18 C 2.433546 1.397706 0.000000 19 C 2.781915 2.382444 1.379423 0.000000 20 C 2.399083 2.735342 2.385261 1.366843 0.000000 21 C 3.548614 4.683803 4.985479 4.265283 2.995684 22 C 4.494195 5.664590 6.085043 5.477537 4.290442 23 C 6.438223 7.627535 8.225696 7.781519 6.662784 24 C 6.545466 7.628211 7.995054 7.385095 6.304498 25 C 7.849938 8.842964 9.088883 8.419652 7.416342 26 C 8.972039 10.000515 10.339792 9.739711 8.728902 27 C 10.197079 11.162387 11.410182 10.767221 9.812451 28 C 10.434986 11.299394 11.376204 10.641043 9.766464 29 C 9.494088 10.295085 10.257365 9.451696 8.617809 30 C 8.168750 9.027531 9.058593 8.270205 7.368006 31 C 11.794461 12.610673 12.625818 11.871944 11.049499 32 H 5.015813 5.263316 5.522356 5.419056 5.114826 33 H 4.315119 5.463075 6.371371 6.249212 5.255891 34 H 1.083455 2.129217 3.399102 3.863832 3.399712 35 H 3.400005 2.144701 1.089376 2.175051 3.388291 36 H 3.947443 4.863623 4.854314 3.899635 2.687713 37 H 7.294968 8.489235 9.166249 8.793327 7.690977 38 H 9.016847 10.113425 10.591127 10.078522 9.026017 39 H 11.078705 12.067783 12.376037 11.775392 10.810022 40 H 9.909681 10.613256 10.434883 9.566236 8.822328 41 H 7.502996 8.294239 8.211685 7.350243 6.485717 42 H 4.062440 5.021583 5.109819 4.182255 2.926739 43 H 4.460129 5.698395 6.168072 5.493029 4.181491 21 22 23 24 25 21 C 0.000000 22 C 1.384050 0.000000 23 C 3.798056 2.429456 0.000000 24 C 3.533204 2.226457 1.401135 0.000000 25 C 4.809946 3.607088 2.553374 1.471687 0.000000 26 C 6.029848 4.734288 3.021495 2.509335 1.401771 27 C 7.227402 5.991111 4.406484 3.778732 2.422400 28 C 7.420661 6.334918 5.219900 4.268026 2.796562 29 C 6.474005 5.549415 4.970883 3.758564 2.422668 30 C 5.107968 4.164742 3.794787 2.479463 1.402336 31 C 8.800319 7.748980 6.624669 5.698008 4.226564 32 H 6.612181 7.822706 9.868425 10.026687 11.370399 33 H 4.659937 5.286396 6.627943 7.229715 8.674695 34 H 3.876747 4.599202 6.247276 6.584564 7.953950 35 H 6.015877 7.072164 9.158864 8.894513 9.925244 36 H 1.085042 2.090109 4.464286 3.872880 4.928419 37 H 4.844360 3.492217 1.081491 2.236801 2.942427 38 H 6.214789 4.851182 2.716692 2.747935 2.167247 39 H 8.163514 6.880977 5.061179 4.655234 3.406113 40 H 6.953635 6.190205 5.916239 4.626638 3.406796 41 H 4.475358 3.773415 4.067889 2.668584 2.149013 42 H 2.700436 3.899406 6.110566 5.917972 7.111097 43 H 2.771057 3.490841 5.224076 5.394436 6.707721 26 27 28 29 30 26 C 0.000000 27 C 1.386035 0.000000 28 C 2.411211 1.401712 0.000000 29 C 2.791680 2.428892 1.402197 0.000000 30 C 2.417447 2.791108 2.410772 1.385363 0.000000 31 C 3.717766 2.451242 1.430003 2.453288 3.718383 32 H 12.508363 13.758195 13.977452 12.975023 11.646304 33 H 9.527443 10.878632 11.437292 10.744972 9.375944 34 H 8.961266 10.242050 10.620729 9.793177 8.447623 35 H 11.171732 12.195081 12.107071 10.971915 9.829122 36 H 6.257240 7.328077 7.315546 6.221067 4.922435 37 H 2.889525 4.223401 5.272112 5.308802 4.318538 38 H 1.084686 2.129672 3.386516 3.876240 3.408356 39 H 2.148121 1.084455 2.158262 3.410871 3.875549 40 H 3.876273 3.410808 2.158622 1.084606 2.148084 41 H 3.396355 3.875196 3.397210 2.146668 1.084153 42 H 8.315462 9.464833 9.574250 8.553648 7.267442 43 H 7.718077 8.967681 9.325604 8.514252 7.189525 31 32 33 34 35 31 C 0.000000 32 H 15.336961 0.000000 33 H 12.855787 4.164478 0.000000 34 H 12.007323 5.225036 3.854654 0.000000 35 H 13.312397 6.176590 7.358265 4.266658 0.000000 36 H 8.632396 6.801167 5.440469 4.512471 5.830857 37 H 6.604316 10.707697 7.238123 6.994952 10.083584 38 H 4.579016 12.509122 9.257196 8.876405 11.452434 39 H 2.672812 14.643404 11.596073 11.055518 13.162059 40 H 2.675669 13.316800 11.373832 10.309448 11.090713 41 H 4.597017 10.898254 8.947332 7.896065 8.969158 42 H 10.896848 4.585167 3.833820 4.529172 6.147909 43 H 10.699701 5.131884 2.765091 4.511867 7.251408 36 37 38 39 40 36 H 0.000000 37 H 5.542715 0.000000 38 H 6.614440 2.218318 0.000000 39 H 8.330016 4.666294 2.452140 0.000000 40 H 6.542913 6.333897 4.960796 4.305510 0.000000 41 H 4.111088 4.801420 4.302194 4.959648 2.479742 42 H 2.680092 7.085562 8.488795 10.398103 8.890164 43 H 3.317317 6.054693 7.680542 9.790047 9.045051 41 42 43 41 H 0.000000 42 H 6.527234 0.000000 43 H 6.676221 1.782348 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): 0.3150510 0.0583377 0.0552083 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 2801.3844749491 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-83015.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= 37192323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 35. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2825 1308. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 35. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2529 1384. Error on total polarization charges = 0.00821 SCF Done: E(RAPF) = -1753.54017657 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 0.000000409 0.000000024 0.000000095 2 9 -0.000001128 -0.000000467 0.000000498 3 9 -0.000000762 0.000000046 -0.000000211 4 8 -0.000000256 -0.000000044 -0.000000088 5 1 -0.000000088 -0.000000072 0.000000129 6 7 -0.000000928 0.000000201 -0.000000524 7 7 -0.000000983 0.000000296 -0.000000646 8 7 -0.000000674 0.000000181 -0.000000523 9 7 0.000000368 -0.000000083 0.000000042 10 7 0.000001682 -0.000000052 0.000000455 11 6 -0.000001110 0.000000280 -0.000000594 12 6 -0.000000613 0.000000189 -0.000000593 13 6 -0.000000424 0.000000240 -0.000000402 14 6 -0.000000361 0.000000087 -0.000000118 15 6 -0.000000568 -0.000000103 0.000000125 16 6 -0.000000747 -0.000000222 0.000000191 17 6 -0.000001084 -0.000000470 0.000000298 18 6 -0.000001275 -0.000000413 0.000000235 19 6 -0.000000955 0.000000140 0.000000279 20 6 -0.000000840 -0.000000176 -0.000000075 21 6 -0.000000170 0.000000000 0.000000029 22 6 0.000000251 0.000000127 -0.000000061 23 6 0.000000793 0.000000043 0.000000100 24 6 0.000000662 0.000000046 0.000000104 25 6 0.000000907 -0.000000027 0.000000198 26 6 0.000001250 -0.000000004 0.000000200 27 6 0.000001440 0.000000013 0.000000348 28 6 0.000001311 -0.000000027 0.000000306 29 6 0.000000959 -0.000000039 0.000000269 30 6 0.000000768 -0.000000047 0.000000211 31 6 0.000001531 -0.000000072 0.000000312 32 1 -0.000001375 0.000000241 -0.000000672 33 1 -0.000000401 0.000000277 -0.000000491 34 1 -0.000000619 -0.000000217 0.000000253 35 1 -0.000001439 -0.000000416 0.000000412 36 1 -0.000000223 -0.000000003 -0.000000139 37 1 0.000001017 0.000000027 0.000000173 38 1 0.000001346 0.000000026 0.000000264 39 1 0.000001704 -0.000000011 0.000000359 40 1 0.000000869 -0.000000071 0.000000251 41 1 0.000000503 -0.000000031 0.000000149 42 1 -0.000000522 0.000000253 -0.000000557 43 1 -0.000000225 0.000000329 -0.000000592 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001704 RMS 0.000000585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000299 RMS 0.000000038 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 62 DE= 4.00D-11 DEPred=-3.36D-12 R=-1.19D+01 Trust test=-1.19D+01 RLast= 9.34D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 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 --- 0.00064 0.00322 0.00461 0.00563 0.00876 Eigenvalues --- 0.01197 0.01504 0.01530 0.01709 0.01786 Eigenvalues --- 0.01816 0.01871 0.01935 0.02024 0.02063 Eigenvalues --- 0.02064 0.02111 0.02127 0.02132 0.02169 Eigenvalues --- 0.02171 0.02179 0.02201 0.02207 0.02259 Eigenvalues --- 0.02294 0.02336 0.02452 0.02478 0.02496 Eigenvalues --- 0.02523 0.03861 0.04477 0.04879 0.05496 Eigenvalues --- 0.05766 0.06255 0.06522 0.07195 0.07348 Eigenvalues --- 0.07717 0.08346 0.09438 0.11937 0.12737 Eigenvalues --- 0.15090 0.15674 0.15849 0.15937 0.15959 Eigenvalues --- 0.15993 0.16003 0.16006 0.16020 0.16065 Eigenvalues --- 0.16187 0.16646 0.18802 0.20731 0.22035 Eigenvalues --- 0.22678 0.22966 0.23118 0.23345 0.23714 Eigenvalues --- 0.23903 0.24228 0.24327 0.24747 0.24970 Eigenvalues --- 0.25059 0.25125 0.25402 0.25815 0.25962 Eigenvalues --- 0.27348 0.28251 0.31570 0.33077 0.34309 Eigenvalues --- 0.34442 0.34646 0.34968 0.35210 0.35322 Eigenvalues --- 0.35356 0.35378 0.35445 0.35532 0.35697 Eigenvalues --- 0.35827 0.35916 0.36289 0.36977 0.39741 Eigenvalues --- 0.40318 0.40909 0.41388 0.41712 0.42376 Eigenvalues --- 0.43107 0.43995 0.44704 0.45507 0.45633 Eigenvalues --- 0.46261 0.46542 0.46738 0.47160 0.48448 Eigenvalues --- 0.49401 0.50083 0.51536 0.51948 0.52178 Eigenvalues --- 0.53320 0.54174 0.54561 0.55710 0.56875 Eigenvalues --- 0.59846 0.66178 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-1.56503855D-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= 6.43770805D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006186 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35230 -0.00000 0.00000 0.00000 0.00000 3.35230 R2 3.19339 -0.00000 0.00000 -0.00000 -0.00000 3.19339 R3 2.54304 0.00000 0.00000 0.00000 0.00000 2.54305 R4 2.58660 0.00000 0.00000 0.00000 0.00000 2.58660 R5 1.82708 -0.00000 0.00000 -0.00000 -0.00000 1.82708 R6 2.66304 0.00000 0.00000 0.00000 0.00000 2.66304 R7 2.56909 0.00000 0.00000 0.00000 0.00000 2.56909 R8 2.49445 -0.00000 0.00000 -0.00000 -0.00000 2.49445 R9 2.55544 0.00000 0.00000 0.00000 0.00000 2.55544 R10 2.49580 -0.00000 0.00000 -0.00000 -0.00000 2.49580 R11 2.54688 0.00000 0.00000 0.00000 0.00000 2.54688 R12 2.72366 0.00000 0.00000 -0.00000 -0.00000 2.72366 R13 2.53348 -0.00000 0.00000 0.00000 0.00000 2.53348 R14 2.53435 -0.00000 0.00000 -0.00000 -0.00000 2.53435 R15 2.19709 0.00000 0.00000 0.00000 0.00000 2.19709 R16 2.04404 -0.00000 0.00000 -0.00000 -0.00000 2.04404 R17 2.04140 -0.00000 0.00000 -0.00000 -0.00000 2.04140 R18 2.92738 -0.00000 0.00000 0.00000 0.00000 2.92738 R19 2.05601 -0.00000 0.00000 -0.00000 -0.00000 2.05601 R20 2.06534 -0.00000 0.00000 -0.00000 -0.00000 2.06534 R21 2.96235 -0.00000 0.00000 -0.00000 -0.00000 2.96235 R22 2.79145 -0.00000 0.00000 0.00000 0.00000 2.79145 R23 2.64309 0.00000 0.00000 -0.00000 -0.00000 2.64309 R24 2.63805 0.00000 0.00000 -0.00000 -0.00000 2.63805 R25 2.62223 0.00000 0.00000 0.00000 0.00000 2.62223 R26 2.04743 0.00000 0.00000 -0.00000 -0.00000 2.04743 R27 2.64128 0.00000 0.00000 0.00000 0.00000 2.64128 R28 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R29 2.05862 0.00000 0.00000 0.00000 0.00000 2.05862 R30 2.58296 0.00000 0.00000 0.00000 0.00000 2.58296 R31 2.61547 -0.00000 0.00000 -0.00000 -0.00000 2.61547 R32 2.05043 -0.00000 0.00000 -0.00000 -0.00000 2.05043 R33 2.64776 -0.00000 0.00000 -0.00000 -0.00000 2.64776 R34 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04372 R35 2.78109 -0.00000 0.00000 -0.00000 -0.00000 2.78108 R36 2.64896 -0.00000 0.00000 -0.00000 -0.00000 2.64896 R37 2.65003 -0.00000 0.00000 -0.00000 -0.00000 2.65003 R38 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R39 2.04976 -0.00000 0.00000 0.00000 0.00000 2.04976 R40 2.64885 -0.00000 0.00000 -0.00000 -0.00000 2.64885 R41 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 R42 2.64977 -0.00000 0.00000 0.00000 0.00000 2.64977 R43 2.70231 -0.00000 0.00000 -0.00000 -0.00000 2.70231 R44 2.61796 -0.00000 0.00000 0.00000 0.00000 2.61796 R45 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R46 2.04875 -0.00000 0.00000 0.00000 0.00000 2.04875 A1 1.55406 -0.00000 0.00000 -0.00000 -0.00000 1.55406 A2 1.90318 -0.00000 0.00000 -0.00000 -0.00000 1.90318 A3 1.78730 0.00000 0.00000 0.00000 0.00000 1.78730 A4 1.78511 -0.00000 0.00000 -0.00000 -0.00000 1.78511 A5 1.91530 0.00000 0.00000 0.00000 0.00000 1.91530 A6 2.11135 0.00000 0.00000 0.00000 0.00000 2.11135 A7 2.25599 -0.00000 0.00000 -0.00000 -0.00000 2.25599 A8 1.95899 -0.00000 0.00000 -0.00000 -0.00000 1.95899 A9 2.01127 0.00000 0.00000 0.00000 0.00000 2.01127 A10 2.15100 -0.00000 0.00000 -0.00000 -0.00000 2.15100 A11 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A12 1.92579 -0.00000 0.00000 -0.00000 -0.00000 1.92579 A13 2.21563 0.00000 0.00000 0.00000 0.00000 2.21563 A14 2.14177 -0.00000 0.00000 -0.00000 -0.00000 2.14177 A15 1.96121 -0.00000 0.00000 0.00000 0.00000 1.96121 A16 1.87759 0.00000 0.00000 0.00000 0.00000 1.87759 A17 1.90844 -0.00000 0.00000 -0.00000 -0.00000 1.90844 A18 1.92025 0.00000 0.00000 -0.00000 -0.00000 1.92025 A19 1.88301 -0.00000 0.00000 0.00000 0.00000 1.88301 A20 1.91322 -0.00000 0.00000 0.00000 0.00000 1.91322 A21 1.83668 -0.00000 0.00000 -0.00000 -0.00000 1.83668 A22 1.95111 0.00000 0.00000 0.00000 0.00000 1.95111 A23 1.95709 0.00000 0.00000 -0.00000 -0.00000 1.95709 A24 1.93205 -0.00000 0.00000 -0.00000 -0.00000 1.93205 A25 1.94124 0.00000 0.00000 -0.00000 -0.00000 1.94124 A26 1.84783 -0.00000 0.00000 0.00000 0.00000 1.84783 A27 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A28 2.12471 -0.00000 0.00000 0.00000 0.00000 2.12471 A29 2.06449 0.00000 0.00000 -0.00000 -0.00000 2.06449 A30 2.07877 0.00000 0.00000 0.00000 0.00000 2.07877 A31 2.13463 -0.00000 0.00000 -0.00000 -0.00000 2.13463 A32 2.06800 -0.00000 0.00000 0.00000 0.00000 2.06800 A33 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 A34 2.09014 0.00000 0.00000 -0.00000 -0.00000 2.09014 A35 2.12551 -0.00000 0.00000 0.00000 0.00000 2.12551 A36 2.06223 0.00000 0.00000 0.00000 0.00000 2.06223 A37 2.07059 -0.00000 0.00000 -0.00000 -0.00000 2.07059 A38 2.14851 -0.00000 0.00000 -0.00000 -0.00000 2.14851 A39 2.10451 -0.00000 0.00000 -0.00000 -0.00000 2.10451 A40 2.05822 -0.00000 0.00000 -0.00000 -0.00000 2.05822 A41 2.09790 -0.00000 0.00000 -0.00000 -0.00000 2.09790 A42 2.12628 0.00000 0.00000 0.00000 0.00000 2.12628 A43 2.23152 -0.00000 0.00000 -0.00000 -0.00000 2.23152 A44 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 A45 2.00945 0.00000 0.00000 0.00000 0.00000 2.00945 A46 1.96576 0.00000 0.00000 0.00000 0.00000 1.96576 A47 2.19048 -0.00000 0.00000 -0.00000 -0.00000 2.19048 A48 2.12573 0.00000 0.00000 0.00000 0.00000 2.12573 A49 1.94786 0.00000 0.00000 -0.00000 -0.00000 1.94786 A50 2.09933 -0.00000 0.00000 0.00000 0.00000 2.09933 A51 2.23596 -0.00000 0.00000 -0.00000 -0.00000 2.23596 A52 1.99805 -0.00000 0.00000 0.00000 0.00000 1.99805 A53 2.09594 0.00000 0.00000 0.00000 0.00000 2.09594 A54 2.18914 -0.00000 0.00000 -0.00000 -0.00000 2.18914 A55 2.12346 -0.00000 0.00000 -0.00000 -0.00000 2.12346 A56 2.08089 0.00000 0.00000 0.00000 0.00000 2.08089 A57 2.07884 0.00000 0.00000 0.00000 0.00000 2.07884 A58 2.10604 -0.00000 0.00000 -0.00000 -0.00000 2.10604 A59 2.10773 0.00000 0.00000 -0.00000 -0.00000 2.10773 A60 2.06940 -0.00000 0.00000 0.00000 0.00000 2.06940 A61 2.09001 -0.00000 0.00000 -0.00000 -0.00000 2.09001 A62 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A63 2.09332 0.00000 0.00000 0.00000 0.00000 2.09332 A64 2.09530 0.00000 0.00000 0.00000 0.00000 2.09530 A65 2.09279 -0.00000 0.00000 -0.00000 -0.00000 2.09279 A66 2.09509 0.00000 0.00000 -0.00000 -0.00000 2.09509 A67 2.08961 -0.00000 0.00000 -0.00000 -0.00000 2.08961 A68 2.09299 0.00000 0.00000 0.00000 0.00000 2.09299 A69 2.10059 0.00000 0.00000 0.00000 0.00000 2.10059 A70 2.10656 0.00000 0.00000 -0.00000 -0.00000 2.10656 A71 2.07776 -0.00000 0.00000 0.00000 0.00000 2.07776 A72 2.09887 -0.00000 0.00000 0.00000 0.00000 2.09887 A73 3.14104 -0.00000 0.00000 -0.00000 -0.00000 3.14103 A74 3.14140 0.00000 0.00000 -0.00000 -0.00000 3.14140 D1 -0.00587 -0.00000 0.00000 -0.00000 -0.00000 -0.00587 D2 3.08322 -0.00000 0.00000 -0.00000 -0.00000 3.08322 D3 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00002 D4 3.13368 0.00000 0.00000 -0.00001 -0.00001 3.13367 D5 -2.88767 0.00000 0.00000 -0.00000 -0.00000 -2.88767 D6 -0.78937 -0.00000 0.00000 -0.00000 -0.00000 -0.78937 D7 1.28275 0.00000 0.00000 -0.00000 -0.00000 1.28275 D8 0.00254 -0.00000 0.00000 -0.00000 -0.00000 0.00254 D9 3.13691 0.00000 0.00000 -0.00000 -0.00000 3.13691 D10 -0.00479 0.00000 0.00000 0.00000 0.00000 -0.00479 D11 3.13760 0.00000 0.00000 -0.00000 -0.00000 3.13760 D12 -0.00371 -0.00000 0.00000 -0.00000 -0.00000 -0.00371 D13 -3.11300 -0.00000 0.00000 -0.00000 -0.00000 -3.11301 D14 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D15 -3.13381 0.00000 0.00000 -0.00000 -0.00000 -3.13381 D16 0.00565 0.00000 0.00000 -0.00000 -0.00000 0.00565 D17 -3.13670 0.00000 0.00000 0.00000 0.00000 -3.13670 D18 3.11148 0.00000 0.00000 0.00000 0.00000 3.11148 D19 -0.03087 0.00000 0.00000 0.00000 0.00000 -0.03087 D20 1.78451 0.00000 0.00000 0.00000 0.00000 1.78451 D21 -0.33169 -0.00000 0.00000 0.00000 0.00000 -0.33168 D22 -2.40829 -0.00000 0.00000 0.00000 0.00000 -2.40829 D23 -1.31783 0.00000 0.00000 -0.00000 -0.00000 -1.31783 D24 2.84917 -0.00000 0.00000 -0.00000 -0.00000 2.84917 D25 0.77256 -0.00000 0.00000 -0.00000 -0.00000 0.77256 D26 0.01029 0.00000 0.00000 0.00000 0.00000 0.01030 D27 -3.08101 0.00000 0.00000 0.00001 0.00001 -3.08101 D28 -0.01048 -0.00000 0.00000 -0.00000 -0.00000 -0.01049 D29 3.14124 -0.00000 0.00000 0.00000 0.00000 3.14124 D30 1.13830 -0.00000 0.00000 -0.00000 -0.00000 1.13830 D31 -0.97253 -0.00000 0.00000 -0.00000 -0.00000 -0.97254 D32 -3.02177 -0.00000 0.00000 -0.00000 -0.00000 -3.02178 D33 -3.05331 -0.00000 0.00000 -0.00000 -0.00000 -3.05331 D34 1.11904 -0.00000 0.00000 -0.00000 -0.00000 1.11904 D35 -0.93020 -0.00000 0.00000 -0.00000 -0.00000 -0.93020 D36 -0.96680 0.00000 0.00000 -0.00000 -0.00000 -0.96681 D37 -3.07764 -0.00000 0.00000 -0.00000 -0.00000 -3.07764 D38 1.15631 0.00000 0.00000 -0.00000 -0.00000 1.15630 D39 -0.04753 0.00000 0.00000 -0.00000 -0.00000 -0.04753 D40 -3.13099 0.00000 0.00000 -0.00000 -0.00000 -3.13099 D41 1.99402 -0.00000 0.00000 -0.00000 -0.00000 1.99401 D42 -1.08944 0.00000 0.00000 -0.00000 -0.00000 -1.08945 D43 -2.18343 -0.00000 0.00000 -0.00000 -0.00000 -2.18344 D44 1.01629 0.00000 0.00000 -0.00000 -0.00000 1.01629 D45 0.10670 0.00000 0.00000 0.00001 0.00001 0.10671 D46 -3.02533 0.00000 0.00000 0.00000 0.00000 -3.02533 D47 -1.94465 0.00000 0.00000 0.00001 0.00001 -1.94463 D48 1.20650 0.00000 0.00000 0.00001 0.00001 1.20651 D49 2.23879 0.00000 0.00000 0.00001 0.00001 2.23880 D50 -0.89325 0.00000 0.00000 0.00001 0.00001 -0.89324 D51 -3.10837 0.00000 0.00000 0.00000 0.00000 -3.10837 D52 -0.03198 0.00000 0.00000 0.00000 0.00000 -0.03198 D53 -0.02292 0.00000 0.00000 0.00000 0.00000 -0.02292 D54 3.05347 0.00000 0.00000 0.00000 0.00000 3.05347 D55 0.05954 -0.00000 0.00000 -0.00000 -0.00000 0.05954 D56 -3.12445 -0.00000 0.00000 -0.00000 -0.00000 -3.12445 D57 -3.02482 -0.00000 0.00000 -0.00000 -0.00000 -3.02482 D58 0.07438 0.00000 0.00000 -0.00000 -0.00000 0.07438 D59 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D60 -0.05975 0.00000 0.00000 0.00000 0.00000 -0.05974 D61 0.06246 -0.00000 0.00000 -0.00000 -0.00000 0.06246 D62 -3.13865 0.00000 0.00000 0.00000 0.00000 -3.13865 D63 -3.11027 0.00000 0.00000 -0.00000 -0.00000 -3.11027 D64 0.09459 0.00000 0.00000 -0.00000 -0.00000 0.09458 D65 0.09164 -0.00000 0.00000 -0.00000 -0.00000 0.09164 D66 -2.98669 -0.00000 0.00000 -0.00000 -0.00000 -2.98669 D67 -0.04002 0.00000 0.00000 0.00000 0.00000 -0.04002 D68 3.03529 0.00000 0.00000 0.00000 0.00000 3.03529 D69 3.05567 0.00000 0.00000 0.00000 0.00000 3.05567 D70 -0.04259 -0.00000 0.00000 0.00000 0.00000 -0.04259 D71 0.07943 0.00000 0.00000 -0.00000 -0.00000 0.07943 D72 -3.11918 0.00000 0.00000 -0.00001 -0.00001 -3.11919 D73 -3.07156 0.00000 0.00000 -0.00000 -0.00000 -3.07156 D74 0.01301 0.00000 0.00000 -0.00000 -0.00000 0.01300 D75 0.00590 -0.00000 0.00000 0.00000 0.00000 0.00590 D76 3.13674 -0.00000 0.00000 -0.00000 -0.00000 3.13673 D77 -3.12698 -0.00000 0.00000 0.00001 0.00001 -3.12697 D78 0.00385 0.00000 0.00000 0.00001 0.00001 0.00386 D79 -3.07759 0.00000 0.00000 0.00009 0.00009 -3.07749 D80 0.06391 0.00000 0.00000 0.00009 0.00009 0.06400 D81 0.07532 0.00000 0.00000 0.00010 0.00010 0.07542 D82 -3.06637 0.00000 0.00000 0.00010 0.00010 -3.06627 D83 -3.13895 -0.00000 0.00000 0.00000 0.00000 -3.13895 D84 0.00829 0.00000 0.00000 0.00001 0.00001 0.00830 D85 0.00274 -0.00000 0.00000 0.00000 0.00000 0.00274 D86 -3.13321 0.00000 0.00000 0.00001 0.00001 -3.13320 D87 3.13923 -0.00000 0.00000 -0.00000 -0.00000 3.13923 D88 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00124 D89 -0.00245 -0.00000 0.00000 -0.00000 -0.00000 -0.00245 D90 3.14026 0.00000 0.00000 -0.00000 -0.00000 3.14026 D91 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00102 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13505 -0.00000 0.00000 -0.00001 -0.00001 3.13504 D94 -0.00463 -0.00000 0.00000 -0.00001 -0.00001 -0.00463 D95 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D96 3.14135 -0.00000 0.00000 0.00000 0.00000 3.14135 D97 3.13867 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D98 -0.00215 -0.00000 0.00000 -0.00000 -0.00000 -0.00215 D99 0.00130 -0.00000 0.00000 0.00000 0.00000 0.00130 D100 -3.14099 -0.00000 0.00000 0.00000 0.00000 -3.14099 D101 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D102 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D103 0.00045 0.00000 0.00000 0.00000 0.00000 0.00045 D104 3.14091 -0.00000 0.00000 0.00000 0.00000 3.14092 D105 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14043 D106 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000381 0.000006 NO RMS Displacement 0.000062 0.000004 NO Predicted change in Energy=-1.365907D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188292 5.347830 7.722853 2 9 0 -0.344087 7.422930 1.453267 3 9 0 2.950021 10.166725 4.809994 4 8 0 2.719507 5.927455 5.037971 5 1 0 1.771445 5.742814 4.994539 6 7 0 5.179228 6.080561 1.628707 7 7 0 4.919265 8.144652 2.520677 8 7 0 4.750541 7.192471 3.465955 9 7 0 1.879728 7.719600 8.749509 10 7 0 -0.096597 9.160455 15.950386 11 6 0 5.173802 7.427100 1.441495 12 6 0 4.904910 5.972053 2.915329 13 6 0 4.413369 7.545197 4.822140 14 6 0 2.912819 7.320034 5.134173 15 6 0 2.012012 8.104096 4.118699 16 6 0 1.196085 7.402894 3.224919 17 6 0 0.435492 8.112381 2.306427 18 6 0 0.408459 9.509787 2.296052 19 6 0 1.248426 10.183518 3.158231 20 6 0 2.047299 9.496767 4.029114 21 6 0 2.560819 7.839704 6.471361 22 6 0 2.201585 7.117193 7.595871 23 6 0 1.753327 5.496162 9.349033 24 6 0 1.635886 6.839039 9.731222 25 6 0 1.266570 7.314692 11.074063 26 6 0 1.078645 6.427627 12.143063 27 6 0 0.727895 6.898031 13.398766 28 6 0 0.560143 8.274452 13.603999 29 6 0 0.748051 9.170780 12.542188 30 6 0 1.098208 8.689870 11.291050 31 6 0 0.198009 8.763479 14.898070 32 1 0 5.368859 7.893610 0.485298 33 1 0 4.809598 5.058625 3.484125 34 1 0 1.179770 6.320374 3.182968 35 1 0 -0.313643 10.013243 1.654305 36 1 0 2.573265 8.916985 6.600303 37 1 0 1.594783 4.613724 9.953838 38 1 0 1.209479 5.359464 12.007221 39 1 0 0.584769 6.206688 14.221932 40 1 0 0.618231 10.235432 12.703538 41 1 0 1.245028 9.375140 10.463863 42 1 0 4.669887 8.593155 4.962555 43 1 0 4.995817 6.929206 5.511926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072955 0.000000 3 F 5.682141 5.444922 0.000000 4 O 2.797633 4.946934 4.251649 0.000000 5 H 2.788095 4.454085 4.581930 0.966850 0.000000 6 N 6.827973 5.686804 5.637968 4.206751 4.801654 7 N 6.507155 5.418775 3.634236 4.011442 4.668788 8 N 5.299906 5.482632 3.727533 2.862970 3.648709 9 N 2.602792 7.633381 4.759593 4.206248 4.244904 10 N 9.351423 14.602969 11.593222 11.724484 11.627573 11 C 7.258932 5.517903 4.878271 4.605121 5.199709 12 C 5.557154 5.638674 5.000662 3.046898 3.767528 13 C 4.265387 5.830750 3.002323 2.352199 3.202822 14 C 3.334036 4.916004 2.865331 1.409220 1.951885 15 C 4.540705 3.622115 2.369006 2.466450 2.529944 16 C 5.043726 2.347612 3.636965 2.790142 2.493684 17 C 6.328722 1.345722 4.100127 4.177554 3.824339 18 C 7.066814 2.373096 3.634695 5.068744 4.830077 19 C 6.715876 3.614394 2.371503 4.879710 4.833780 20 C 5.556732 4.080994 1.368768 3.769568 3.885911 21 C 2.813262 5.813213 2.885593 2.395096 2.683479 22 C 1.773963 6.656237 4.197727 2.868200 2.973359 23 C 1.689869 8.393730 6.621866 4.439006 4.361512 24 C 2.561718 8.531457 6.084319 4.902226 4.863769 25 C 3.993585 9.755288 7.085666 6.361592 6.299707 26 C 4.683539 10.829891 8.441375 7.309236 7.214593 27 C 6.062331 12.004982 9.454586 8.649360 8.547196 28 C 6.767855 12.214050 9.307349 9.140464 9.055344 29 C 6.317850 11.278826 8.101074 8.409463 8.352562 30 C 5.008946 10.023339 6.900319 7.025706 6.984586 31 C 8.192168 13.522339 10.550448 10.565157 10.472824 32 H 8.305373 5.813454 5.451681 5.622425 6.156343 33 H 4.992165 6.022856 5.595413 2.745503 3.461190 34 H 4.751159 2.555315 4.536013 2.442583 1.991342 35 H 8.053139 2.598281 4.542404 6.110881 5.808728 36 H 3.761275 6.102059 2.215627 3.376323 3.646472 37 H 2.422490 9.160271 7.689709 5.211204 5.089274 38 H 4.394771 10.865422 8.828325 7.153548 7.045600 39 H 6.748848 12.860047 10.481454 9.432932 9.314943 40 H 7.152689 11.636358 8.231039 9.040738 8.996788 41 H 4.962067 9.355600 5.958175 6.595523 6.586685 42 H 4.930486 6.230928 2.336094 3.303880 4.065271 43 H 3.907831 6.725403 3.893523 2.531743 3.474447 6 7 8 9 10 6 N 0.000000 7 N 2.263551 0.000000 8 N 2.189885 1.352283 0.000000 9 N 8.017416 6.943903 6.036172 0.000000 10 N 15.570182 14.371771 13.536201 7.604904 0.000000 11 C 1.359502 1.320721 2.081500 8.021443 15.533498 12 C 1.320008 2.208199 1.347753 6.800243 14.321093 13 C 3.595791 2.431462 1.441298 4.676962 12.115556 14 C 4.354446 3.396495 2.485245 3.781214 11.376915 15 C 4.508438 3.317746 2.959168 4.648627 12.064450 16 C 4.490199 3.861118 3.568828 5.575729 12.911141 17 C 5.204866 4.489006 4.561841 6.614635 13.694495 18 C 5.913136 4.718201 5.058884 6.856858 13.668136 19 C 5.884293 4.247177 4.615828 6.142623 12.903293 20 C 5.219329 3.514511 3.596449 5.046635 12.117183 21 C 5.779442 4.611200 3.774422 2.380812 9.932681 22 C 6.748926 5.847995 4.853766 1.340659 8.902499 23 C 8.466508 7.978979 6.816990 2.306314 7.773489 24 C 8.875884 8.029767 7.005680 1.341122 6.860647 25 C 10.297899 9.337635 8.368769 2.437923 5.389211 26 C 11.291011 10.501850 9.453042 3.718487 4.831692 27 C 12.610191 11.724097 10.720499 4.859762 3.508435 28 C 13.021395 11.910450 11.023160 5.061151 2.592651 29 C 12.177391 10.903332 10.114922 4.215571 3.511317 30 C 10.808519 9.582128 8.764351 2.830482 4.833055 31 C 14.425207 13.261714 12.405114 6.459309 1.162649 32 H 2.151857 2.099506 3.123817 8.972262 16.451294 33 H 2.150246 3.234783 2.134740 6.587047 14.010833 34 H 4.297546 4.213127 3.686602 5.782227 13.141618 35 H 6.755611 5.623661 6.073285 7.772618 14.323139 36 H 6.289127 4.769021 4.187913 2.556131 9.726844 37 H 9.181921 8.875332 7.661682 3.343363 7.713114 38 H 11.135189 10.560033 9.426147 4.078255 5.630446 39 H 13.405756 12.627863 11.576548 5.823508 3.489492 40 H 12.677442 11.249930 10.567334 4.853363 3.494077 41 H 10.217249 8.837891 8.125478 2.466307 5.652254 42 H 4.205603 2.495218 2.051398 4.784255 11.990564 43 H 3.979099 3.229666 2.077370 4.562529 11.826775 11 12 13 14 15 11 C 0.000000 12 C 2.088457 0.000000 13 C 3.467127 2.520382 0.000000 14 C 4.331210 3.272423 1.549100 0.000000 15 C 4.197935 3.789798 2.563925 1.567608 0.000000 16 C 4.359291 3.987297 3.594758 2.568909 1.398665 17 C 4.865111 4.992742 4.740677 3.842020 2.402044 18 C 5.270326 5.754750 5.126406 4.372845 2.805244 19 C 5.094467 5.582591 4.443669 3.856694 2.414448 20 C 4.555690 4.672266 3.167934 2.590067 1.395995 21 C 5.683087 4.650619 2.497721 1.477170 2.430249 22 C 6.841525 5.525105 3.573340 2.570399 3.619480 23 C 8.829345 7.179937 5.636233 4.736663 5.850182 24 C 9.032289 7.608849 5.684378 4.795286 5.765610 25 C 10.395454 9.033556 7.003000 6.163802 7.039597 26 C 11.501862 9.999947 8.121900 7.299666 8.250584 27 C 12.768020 11.322868 9.357352 8.558941 9.445803 28 C 13.035734 11.765446 9.617703 8.842169 9.597284 29 C 12.076965 10.963018 8.699208 7.936634 8.584322 30 C 10.734001 9.593238 7.358489 6.563261 7.254019 31 C 14.409158 13.173195 10.989897 10.236572 10.950810 32 H 1.081662 3.132520 4.454498 5.288966 4.951195 33 H 3.148755 1.080261 2.851372 3.381479 4.183786 34 H 4.495538 3.750950 3.826649 2.794634 2.179423 35 H 6.070047 6.719725 6.202506 5.456457 3.889313 36 H 5.966226 5.261961 2.903386 2.194331 2.670984 37 H 9.653209 7.895734 6.547693 5.682474 6.812168 38 H 11.472818 9.833310 8.165031 7.347380 8.390819 39 H 13.634082 12.106112 10.237474 9.447048 10.378463 40 H 12.468904 11.504828 9.151878 8.429707 8.954590 41 H 10.031613 9.052962 6.724293 5.950679 6.516512 42 H 3.743191 3.334149 1.087995 2.176597 2.831178 43 H 4.104630 2.768885 1.092930 2.152747 3.496361 16 17 18 19 20 16 C 0.000000 17 C 1.387625 0.000000 18 C 2.433546 1.397706 0.000000 19 C 2.781916 2.382444 1.379424 0.000000 20 C 2.399083 2.735342 2.385260 1.366844 0.000000 21 C 3.548618 4.683807 4.985483 4.265286 2.995686 22 C 4.494204 5.664601 6.085054 5.477545 4.290446 23 C 6.438239 7.627555 8.225716 7.781533 6.662792 24 C 6.545482 7.628232 7.995075 7.385111 6.304508 25 C 7.849956 8.842988 9.088909 8.419672 7.416353 26 C 8.972081 10.000573 10.339850 9.739751 8.728922 27 C 10.197119 11.162443 11.410239 10.767261 9.812473 28 C 10.435005 11.299422 11.376235 10.641068 9.766479 29 C 9.494085 10.295082 10.257366 9.451701 8.617816 30 C 8.168742 9.027521 9.058587 8.270205 7.368010 31 C 11.794482 12.610702 12.625851 11.871971 11.049515 32 H 5.015812 5.263315 5.522356 5.419061 5.114832 33 H 4.315120 5.463077 6.371373 6.249215 5.255893 34 H 1.083455 2.129217 3.399102 3.863833 3.399712 35 H 3.400005 2.144701 1.089376 2.175052 3.388291 36 H 3.947444 4.863624 4.854315 3.899636 2.687713 37 H 7.294983 8.489256 9.166269 8.793341 7.690984 38 H 9.016907 10.113507 10.591205 10.078573 9.026041 39 H 11.078759 12.067858 12.376112 11.775444 10.810049 40 H 9.909662 10.613231 10.434861 9.566228 8.822330 41 H 7.502963 8.294195 8.211645 7.350221 6.485710 42 H 4.062438 5.021580 5.109816 4.182253 2.926738 43 H 4.460128 5.698394 6.168071 5.493029 4.181490 21 22 23 24 25 21 C 0.000000 22 C 1.384049 0.000000 23 C 3.798056 2.429456 0.000000 24 C 3.533203 2.226457 1.401135 0.000000 25 C 4.809946 3.607087 2.553372 1.471687 0.000000 26 C 6.029843 4.734285 3.021495 2.509334 1.401770 27 C 7.227398 5.991109 4.406482 3.778731 2.422399 28 C 7.420662 6.334918 5.219897 4.268025 2.796562 29 C 6.474012 5.549418 4.970879 3.758564 2.422668 30 C 5.107975 4.164745 3.794784 2.479463 1.402336 31 C 8.800321 7.748980 6.624665 5.698007 4.226563 32 H 6.612182 7.822704 9.868416 10.026680 11.370394 33 H 4.659935 5.286387 6.627924 7.229699 8.674678 34 H 3.876749 4.599210 6.247291 6.584579 7.953966 35 H 6.015882 7.072177 9.158888 8.894539 9.925276 36 H 1.085042 2.090109 4.464286 3.872879 4.928420 37 H 4.844359 3.492217 1.081491 2.236800 2.942423 38 H 6.214777 4.851175 2.716693 2.747933 2.167247 39 H 8.163508 6.880974 5.061178 4.655233 3.406113 40 H 6.953646 6.190210 5.916235 4.626638 3.406796 41 H 4.475371 3.773421 4.067885 2.668585 2.149013 42 H 2.700436 3.899401 6.110554 5.917961 7.111087 43 H 2.771054 3.490830 5.224054 5.394416 6.707700 26 27 28 29 30 26 C 0.000000 27 C 1.386035 0.000000 28 C 2.411211 1.401712 0.000000 29 C 2.791681 2.428893 1.402197 0.000000 30 C 2.417447 2.791108 2.410772 1.385363 0.000000 31 C 3.717766 2.451242 1.430003 2.453288 3.718383 32 H 12.508339 13.758175 13.977450 12.975039 11.646320 33 H 9.527402 10.878594 11.437275 10.744975 9.375950 34 H 8.961307 10.242089 10.620746 9.793171 8.447612 35 H 11.171802 12.195151 12.107110 10.971916 9.829115 36 H 6.257234 7.328073 7.315550 6.221078 4.922446 37 H 2.889525 4.223397 5.272105 5.308792 4.318529 38 H 1.084686 2.129673 3.386516 3.876240 3.408356 39 H 2.148121 1.084455 2.158262 3.410871 3.875549 40 H 3.876273 3.410808 2.158622 1.084606 2.148084 41 H 3.396355 3.875196 3.397210 2.146668 1.084153 42 H 8.315421 9.464797 9.574243 8.553671 7.267468 43 H 7.718018 8.967628 9.325585 8.514268 7.189545 31 32 33 34 35 31 C 0.000000 32 H 15.336961 0.000000 33 H 12.855771 4.164478 0.000000 34 H 12.007340 5.225032 3.854654 0.000000 35 H 13.312439 6.176589 7.358267 4.266659 0.000000 36 H 8.632400 6.801172 5.440469 4.512471 5.830860 37 H 6.604307 10.707687 7.238105 6.994968 10.083609 38 H 4.579017 12.509079 9.257134 8.876467 11.452530 39 H 2.672812 14.643372 11.596022 11.055572 13.162153 40 H 2.675669 13.316831 11.373850 10.309426 11.090686 41 H 4.597017 10.898288 8.947358 7.896030 8.969111 42 H 10.896842 4.585167 3.833820 4.529170 6.147906 43 H 10.699683 5.131884 2.765091 4.511866 7.251406 36 37 38 39 40 36 H 0.000000 37 H 5.542715 0.000000 38 H 6.614426 2.218326 0.000000 39 H 8.330009 4.666293 2.452141 0.000000 40 H 6.542930 6.333886 4.960796 4.305510 0.000000 41 H 4.111109 4.801410 4.302194 4.959648 2.479742 42 H 2.680095 7.085552 8.488727 10.398051 8.890209 43 H 3.317316 6.054673 7.680449 9.789973 9.045091 41 42 43 41 H 0.000000 42 H 6.527293 0.000000 43 H 6.676278 1.782348 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): 0.3150514 0.0583377 0.0552082 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 2801.3842165817 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-83015.chk" B after Tr= -0.000087 0.000050 -0.000028 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 2155. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 945 574. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2155. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 2842 2597. Error on total polarization charges = 0.00821 SCF Done: E(RAPF) = -1753.54017657 A.U. after 5 cycles NFock= 5 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 0.000000469 0.000000012 0.000000086 2 9 -0.000001115 -0.000000449 0.000000529 3 9 -0.000000763 0.000000042 -0.000000233 4 8 -0.000000184 0.000000026 -0.000000068 5 1 -0.000000186 -0.000000111 0.000000119 6 7 -0.000000914 0.000000272 -0.000000613 7 7 -0.000000980 0.000000229 -0.000000583 8 7 -0.000000675 0.000000260 -0.000000501 9 7 0.000000367 -0.000000003 0.000000017 10 7 0.000001693 -0.000000062 0.000000415 11 6 -0.000001119 0.000000191 -0.000000622 12 6 -0.000000618 0.000000260 -0.000000564 13 6 -0.000000458 0.000000220 -0.000000489 14 6 -0.000000290 0.000000109 -0.000000169 15 6 -0.000000658 -0.000000163 0.000000028 16 6 -0.000000708 -0.000000188 0.000000241 17 6 -0.000001013 -0.000000318 0.000000338 18 6 -0.000001204 -0.000000340 0.000000330 19 6 -0.000001163 -0.000000133 0.000000062 20 6 -0.000000796 -0.000000119 0.000000020 21 6 -0.000000132 0.000000078 -0.000000134 22 6 0.000000152 0.000000002 0.000000057 23 6 0.000000765 0.000000023 0.000000097 24 6 0.000000717 -0.000000022 0.000000162 25 6 0.000000885 -0.000000002 0.000000179 26 6 0.000001225 -0.000000003 0.000000251 27 6 0.000001418 -0.000000086 0.000000300 28 6 0.000001311 -0.000000044 0.000000321 29 6 0.000001011 -0.000000004 0.000000213 30 6 0.000000793 -0.000000029 0.000000183 31 6 0.000001493 -0.000000023 0.000000459 32 1 -0.000001379 0.000000239 -0.000000667 33 1 -0.000000398 0.000000233 -0.000000479 34 1 -0.000000623 -0.000000215 0.000000230 35 1 -0.000001384 -0.000000440 0.000000473 36 1 -0.000000228 0.000000039 -0.000000114 37 1 0.000000991 0.000000016 0.000000184 38 1 0.000001321 0.000000010 0.000000260 39 1 0.000001682 -0.000000016 0.000000365 40 1 0.000000888 -0.000000033 0.000000267 41 1 0.000000533 -0.000000026 0.000000164 42 1 -0.000000527 0.000000256 -0.000000545 43 1 -0.000000201 0.000000314 -0.000000568 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001693 RMS 0.000000583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000105 RMS 0.000000025 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 63 DE= -4.73D-11 DEPred=-1.37D-11 R= 3.46D+00 Trust test= 3.46D+00 RLast= 1.93D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 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 --- 0.00066 0.00332 0.00461 0.00561 0.00879 Eigenvalues --- 0.01194 0.01498 0.01530 0.01709 0.01786 Eigenvalues --- 0.01816 0.01855 0.01927 0.02022 0.02063 Eigenvalues --- 0.02064 0.02107 0.02127 0.02132 0.02166 Eigenvalues --- 0.02171 0.02175 0.02201 0.02207 0.02233 Eigenvalues --- 0.02295 0.02336 0.02454 0.02478 0.02493 Eigenvalues --- 0.02523 0.03859 0.04488 0.04882 0.05495 Eigenvalues --- 0.05768 0.06244 0.06523 0.07159 0.07345 Eigenvalues --- 0.07716 0.08345 0.09447 0.11893 0.12715 Eigenvalues --- 0.15032 0.15673 0.15853 0.15938 0.15960 Eigenvalues --- 0.15993 0.16003 0.16006 0.16020 0.16070 Eigenvalues --- 0.16179 0.16621 0.18769 0.20702 0.22034 Eigenvalues --- 0.22674 0.22965 0.23104 0.23349 0.23719 Eigenvalues --- 0.23905 0.24226 0.24343 0.24757 0.24970 Eigenvalues --- 0.25052 0.25135 0.25405 0.25813 0.25960 Eigenvalues --- 0.27360 0.28254 0.31568 0.33096 0.34310 Eigenvalues --- 0.34441 0.34642 0.34969 0.35212 0.35322 Eigenvalues --- 0.35354 0.35376 0.35444 0.35532 0.35706 Eigenvalues --- 0.35830 0.35916 0.36293 0.36989 0.39745 Eigenvalues --- 0.40328 0.40800 0.41351 0.41687 0.42374 Eigenvalues --- 0.43116 0.43970 0.44731 0.45514 0.45666 Eigenvalues --- 0.46250 0.46533 0.46738 0.47145 0.48489 Eigenvalues --- 0.49384 0.50059 0.51483 0.51915 0.52168 Eigenvalues --- 0.53318 0.54168 0.54529 0.55701 0.56878 Eigenvalues --- 0.59852 0.66162 1.26277 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-1.59540752D-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: 0.41429 0.58571 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003604 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35230 0.00000 -0.00000 -0.00000 -0.00000 3.35230 R2 3.19339 -0.00000 0.00000 -0.00000 0.00000 3.19339 R3 2.54305 0.00000 -0.00000 0.00000 -0.00000 2.54305 R4 2.58660 -0.00000 -0.00000 0.00000 -0.00000 2.58660 R5 1.82708 0.00000 0.00000 -0.00000 -0.00000 1.82708 R6 2.66304 0.00000 -0.00000 0.00000 -0.00000 2.66304 R7 2.56909 -0.00000 -0.00000 0.00000 -0.00000 2.56909 R8 2.49445 0.00000 0.00000 -0.00000 0.00000 2.49445 R9 2.55544 -0.00000 -0.00000 0.00000 0.00000 2.55544 R10 2.49580 0.00000 0.00000 -0.00000 0.00000 2.49580 R11 2.54688 0.00000 -0.00000 0.00000 -0.00000 2.54688 R12 2.72366 0.00000 0.00000 0.00000 0.00000 2.72366 R13 2.53348 -0.00000 -0.00000 -0.00000 -0.00000 2.53348 R14 2.53435 0.00000 0.00000 -0.00000 0.00000 2.53435 R15 2.19709 -0.00000 -0.00000 0.00000 0.00000 2.19709 R16 2.04404 -0.00000 0.00000 -0.00000 -0.00000 2.04404 R17 2.04140 0.00000 0.00000 -0.00000 0.00000 2.04140 R18 2.92738 -0.00000 -0.00000 -0.00000 -0.00000 2.92738 R19 2.05601 -0.00000 0.00000 -0.00000 -0.00000 2.05601 R20 2.06534 0.00000 0.00000 -0.00000 0.00000 2.06534 R21 2.96235 -0.00000 0.00000 -0.00000 0.00000 2.96235 R22 2.79145 0.00000 -0.00000 0.00000 -0.00000 2.79145 R23 2.64309 -0.00000 0.00000 0.00000 0.00000 2.64309 R24 2.63805 0.00000 0.00000 0.00000 0.00000 2.63805 R25 2.62223 -0.00000 -0.00000 0.00000 -0.00000 2.62223 R26 2.04743 0.00000 0.00000 0.00000 0.00000 2.04743 R27 2.64128 -0.00000 -0.00000 0.00000 0.00000 2.64128 R28 2.60673 -0.00000 -0.00000 0.00000 -0.00000 2.60673 R29 2.05862 -0.00000 -0.00000 0.00000 -0.00000 2.05862 R30 2.58296 0.00000 -0.00000 0.00000 0.00000 2.58296 R31 2.61547 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 1.78511 A5 1.91530 -0.00000 -0.00000 0.00000 -0.00000 1.91530 A6 2.11135 -0.00000 -0.00000 -0.00000 -0.00000 2.11135 A7 2.25599 0.00000 0.00000 0.00000 0.00000 2.25599 A8 1.95899 0.00000 0.00000 0.00000 0.00000 1.95899 A9 2.01127 0.00000 -0.00000 0.00000 0.00000 2.01127 A10 2.15100 -0.00000 0.00000 -0.00000 -0.00000 2.15100 A11 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A12 1.92579 0.00000 0.00000 0.00000 0.00000 1.92579 A13 2.21563 -0.00000 -0.00000 0.00000 -0.00000 2.21563 A14 2.14177 -0.00000 0.00000 -0.00000 -0.00000 2.14177 A15 1.96121 0.00000 -0.00000 -0.00000 -0.00000 1.96121 A16 1.87759 -0.00000 -0.00000 -0.00000 -0.00000 1.87759 A17 1.90844 0.00000 0.00000 -0.00000 0.00000 1.90844 A18 1.92025 -0.00000 0.00000 0.00000 0.00000 1.92025 A19 1.88301 0.00000 -0.00000 0.00000 -0.00000 1.88301 A20 1.91322 -0.00000 -0.00000 0.00000 -0.00000 1.91322 A21 1.83668 0.00000 0.00000 -0.00000 0.00000 1.83668 A22 1.95111 -0.00000 -0.00000 0.00000 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0.00000 0.07438 D59 3.14136 0.00000 0.00000 -0.00000 -0.00000 3.14136 D60 -0.05974 -0.00000 -0.00000 -0.00000 -0.00000 -0.05974 D61 0.06246 -0.00000 0.00000 -0.00000 0.00000 0.06246 D62 -3.13865 -0.00000 -0.00000 -0.00000 -0.00000 -3.13865 D63 -3.11027 0.00000 0.00000 0.00000 0.00000 -3.11027 D64 0.09458 -0.00000 0.00000 0.00000 0.00000 0.09459 D65 0.09164 0.00000 0.00000 0.00000 0.00000 0.09164 D66 -2.98669 0.00000 0.00000 0.00000 0.00000 -2.98669 D67 -0.04002 -0.00000 -0.00000 0.00000 -0.00000 -0.04002 D68 3.03529 -0.00000 -0.00000 0.00000 -0.00000 3.03529 D69 3.05567 0.00000 -0.00000 0.00000 -0.00000 3.05567 D70 -0.04259 -0.00000 -0.00000 -0.00000 -0.00000 -0.04259 D71 0.07943 -0.00000 0.00000 0.00000 0.00000 0.07943 D72 -3.11919 -0.00000 0.00000 -0.00000 0.00000 -3.11919 D73 -3.07156 -0.00000 0.00000 0.00000 0.00000 -3.07156 D74 0.01300 -0.00000 0.00000 0.00000 0.00000 0.01300 D75 0.00590 0.00000 -0.00000 -0.00000 -0.00000 0.00590 D76 3.13673 0.00000 0.00000 -0.00000 0.00000 3.13674 D77 -3.12697 0.00000 -0.00001 0.00000 -0.00001 -3.12697 D78 0.00386 -0.00000 -0.00000 0.00000 -0.00000 0.00386 D79 -3.07749 -0.00000 -0.00005 -0.00000 -0.00005 -3.07755 D80 0.06400 -0.00000 -0.00005 -0.00000 -0.00005 0.06395 D81 0.07542 -0.00000 -0.00006 -0.00000 -0.00006 0.07536 D82 -3.06627 -0.00000 -0.00006 -0.00000 -0.00006 -3.06633 D83 -3.13895 0.00000 -0.00000 -0.00000 -0.00000 -3.13895 D84 0.00830 -0.00000 -0.00000 0.00000 -0.00000 0.00829 D85 0.00274 0.00000 -0.00000 0.00000 -0.00000 0.00274 D86 -3.13320 -0.00000 -0.00001 0.00000 -0.00001 -3.13321 D87 3.13923 0.00000 0.00000 0.00000 0.00000 3.13923 D88 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D89 -0.00245 0.00000 0.00000 -0.00000 0.00000 -0.00245 D90 3.14026 -0.00000 0.00000 0.00000 0.00000 3.14026 D91 -0.00102 -0.00000 0.00000 -0.00000 0.00000 -0.00102 D92 -3.14069 -0.00000 -0.00000 0.00000 -0.00000 -3.14069 D93 3.13504 -0.00000 0.00000 -0.00000 0.00000 3.13505 D94 -0.00463 0.00000 0.00000 -0.00000 0.00000 -0.00463 D95 -0.00102 0.00000 0.00000 -0.00000 0.00000 -0.00102 D96 3.14135 0.00000 -0.00000 -0.00000 -0.00000 3.14135 D97 3.13866 0.00000 0.00000 -0.00000 0.00000 3.13866 D98 -0.00215 0.00000 0.00000 -0.00000 0.00000 -0.00215 D99 0.00130 0.00000 -0.00000 0.00000 -0.00000 0.00130 D100 -3.14099 0.00000 -0.00000 -0.00000 -0.00000 -3.14099 D101 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D102 -0.00018 0.00000 0.00000 -0.00000 0.00000 -0.00018 D103 0.00045 -0.00000 -0.00000 -0.00000 -0.00000 0.00045 D104 3.14092 -0.00000 -0.00000 -0.00000 -0.00000 3.14091 D105 -3.14043 -0.00000 -0.00000 0.00000 -0.00000 -3.14043 D106 0.00003 0.00000 -0.00000 -0.00000 -0.00000 0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000222 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.733303D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188312 5.347829 7.722858 2 9 0 -0.344097 7.422903 1.453285 3 9 0 2.950010 10.166725 4.809991 4 8 0 2.719527 5.927454 5.037974 5 1 0 1.771466 5.742806 4.994543 6 7 0 5.179231 6.080578 1.628698 7 7 0 4.919257 8.144667 2.520670 8 7 0 4.750544 7.192484 3.465949 9 7 0 1.879735 7.719598 8.749509 10 7 0 -0.096609 9.160463 15.950379 11 6 0 5.173794 7.427117 1.441486 12 6 0 4.904920 5.972067 2.915321 13 6 0 4.413376 7.545208 4.822135 14 6 0 2.912829 7.320034 5.134174 15 6 0 2.012011 8.104088 4.118704 16 6 0 1.196084 7.402879 3.224929 17 6 0 0.435481 8.112360 2.306440 18 6 0 0.408439 9.509766 2.296064 19 6 0 1.248405 10.183504 3.158238 20 6 0 2.047288 9.496759 4.029117 21 6 0 2.560828 7.839703 6.471363 22 6 0 2.201597 7.117191 7.595873 23 6 0 1.753341 5.496160 9.349036 24 6 0 1.635892 6.839037 9.731223 25 6 0 1.266571 7.314691 11.074062 26 6 0 1.078581 6.427624 12.143048 27 6 0 0.727829 6.898030 13.398749 28 6 0 0.560138 8.274456 13.603995 29 6 0 0.748109 9.170788 12.542198 30 6 0 1.098269 8.689875 11.291062 31 6 0 0.198000 8.763485 14.898064 32 1 0 5.368843 7.893629 0.485288 33 1 0 4.809617 5.058639 3.484118 34 1 0 1.179777 6.320359 3.182979 35 1 0 -0.313672 10.013216 1.654321 36 1 0 2.573270 8.916985 6.600304 37 1 0 1.594804 4.613722 9.953841 38 1 0 1.209363 5.359455 12.007196 39 1 0 0.584651 6.206684 14.221904 40 1 0 0.618336 10.235444 12.703558 41 1 0 1.245136 9.375148 10.463886 42 1 0 4.669887 8.593167 4.962549 43 1 0 4.995830 6.929220 5.511919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072946 0.000000 3 F 5.682142 5.444922 0.000000 4 O 2.797633 4.946934 4.251649 0.000000 5 H 2.788093 4.454082 4.581930 0.966850 0.000000 6 N 6.827979 5.686806 5.637964 4.206751 4.801653 7 N 6.507159 5.418778 3.634231 4.011442 4.668787 8 N 5.299911 5.482634 3.727530 2.862970 3.648709 9 N 2.602791 7.633370 4.759593 4.206248 4.244903 10 N 9.351425 14.602948 11.593218 11.724485 11.627572 11 C 7.258937 5.517905 4.878266 4.605121 5.199707 12 C 5.557161 5.638675 5.000659 3.046899 3.767527 13 C 4.265393 5.830751 3.002322 2.352199 3.202821 14 C 3.334036 4.916004 2.865331 1.409220 1.951885 15 C 4.540702 3.622115 2.369006 2.466450 2.529943 16 C 5.043720 2.347612 3.636965 2.790142 2.493681 17 C 6.328715 1.345721 4.100126 4.177554 3.824336 18 C 7.066807 2.373096 3.634695 5.068744 4.830076 19 C 6.715871 3.614394 2.371503 4.879710 4.833778 20 C 5.556729 4.080994 1.368768 3.769568 3.885910 21 C 2.813262 5.813210 2.885594 2.395096 2.683480 22 C 1.773963 6.656230 4.197727 2.868200 2.973359 23 C 1.689869 8.393715 6.621867 4.439006 4.361509 24 C 2.561718 8.531442 6.084319 4.902227 4.863767 25 C 3.993585 9.755271 7.085665 6.361593 6.299706 26 C 4.683540 10.829849 8.441378 7.309237 7.214581 27 C 6.062333 12.004942 9.454588 8.649360 8.547186 28 C 6.767856 12.214030 9.307346 9.140465 9.055343 29 C 6.317851 11.278830 8.101068 8.409464 8.352569 30 C 5.008947 10.023347 6.900312 7.025706 6.984594 31 C 8.192169 13.522319 10.550444 10.565157 10.472823 32 H 8.305377 5.813457 5.451675 5.622426 6.156341 33 H 4.992173 6.022856 5.595410 2.745503 3.461189 34 H 4.751153 2.555315 4.536013 2.442583 1.991339 35 H 8.053130 2.598281 4.542404 6.110880 5.808726 36 H 3.761275 6.102058 2.215627 3.376323 3.646473 37 H 2.422489 9.160256 7.689709 5.211204 5.089271 38 H 4.394773 10.865362 8.828332 7.153549 7.045581 39 H 6.748849 12.859992 10.481458 9.432933 9.314928 40 H 7.152690 11.636378 8.231029 9.040739 8.996800 41 H 4.962067 9.355632 5.958164 6.595524 6.586702 42 H 4.930491 6.230930 2.336093 3.303880 4.065271 43 H 3.907840 6.725404 3.893522 2.531742 3.474447 6 7 8 9 10 6 N 0.000000 7 N 2.263551 0.000000 8 N 2.189885 1.352283 0.000000 9 N 8.017419 6.943905 6.036175 0.000000 10 N 15.570187 14.371772 13.536205 7.604903 0.000000 11 C 1.359502 1.320721 2.081500 8.021444 15.533499 12 C 1.320008 2.208199 1.347753 6.800247 14.321099 13 C 3.595791 2.431462 1.441298 4.676966 12.115561 14 C 4.354445 3.396495 2.485245 3.781214 11.376914 15 C 4.508437 3.317745 2.959168 4.648622 12.064441 16 C 4.490200 3.861120 3.568829 5.575722 12.911128 17 C 5.204867 4.489007 4.561842 6.614625 13.694477 18 C 5.913135 4.718202 5.058884 6.856848 13.668116 19 C 5.884291 4.247176 4.615828 6.142615 12.903277 20 C 5.219327 3.514509 3.596448 5.046630 12.117173 21 C 5.779442 4.611200 3.774422 2.380812 9.932680 22 C 6.748929 5.847997 4.853769 1.340659 8.902499 23 C 8.466515 7.978984 6.816997 2.306314 7.773491 24 C 8.875890 8.029771 7.005686 1.341122 6.860647 25 C 10.297905 9.337638 8.368775 2.437922 5.389211 26 C 11.291029 10.501866 9.453062 3.718488 4.831692 27 C 12.610207 11.724111 10.720516 4.859763 3.508435 28 C 13.021400 11.910452 11.023165 5.061150 2.592651 29 C 12.177386 10.903322 10.114914 4.215569 3.511318 30 C 10.808513 9.582117 8.764342 2.830480 4.833055 31 C 14.425212 13.261715 12.405119 6.459308 1.162649 32 H 2.151857 2.099506 3.123817 8.972263 16.451293 33 H 2.150246 3.234783 2.134740 6.587053 14.010842 34 H 4.297548 4.213130 3.686605 5.782220 13.141607 35 H 6.755611 5.623663 6.073287 7.772606 14.323114 36 H 6.289125 4.769019 4.187912 2.556131 9.726841 37 H 9.181928 8.875337 7.661688 3.343363 7.713118 38 H 11.135218 10.560061 9.426180 4.078259 5.630445 39 H 13.405779 12.627884 11.576573 5.823509 3.489492 40 H 12.677429 11.249910 10.567316 4.853360 3.494077 41 H 10.217232 8.837869 8.125456 2.466302 5.652254 42 H 4.205603 2.495218 2.051398 4.784259 11.990567 43 H 3.979099 3.229666 2.077370 4.562537 11.826785 11 12 13 14 15 11 C 0.000000 12 C 2.088457 0.000000 13 C 3.467127 2.520382 0.000000 14 C 4.331209 3.272423 1.549100 0.000000 15 C 4.197934 3.789797 2.563925 1.567608 0.000000 16 C 4.359292 3.987298 3.594759 2.568909 1.398665 17 C 4.865112 4.992742 4.740678 3.842020 2.402044 18 C 5.270327 5.754749 5.126407 4.372845 2.805244 19 C 5.094466 5.582590 4.443670 3.856694 2.414448 20 C 4.555687 4.672265 3.167934 2.590067 1.395995 21 C 5.683087 4.650619 2.497721 1.477170 2.430248 22 C 6.841526 5.525109 3.573343 2.570400 3.619477 23 C 8.829350 7.179946 5.636240 4.736664 5.850177 24 C 9.032293 7.608856 5.684385 4.795287 5.765604 25 C 10.395458 9.033564 7.003007 6.163802 7.039591 26 C 11.501877 9.999967 8.121922 7.299669 8.250571 27 C 12.768033 11.322886 9.357371 8.558943 9.445790 28 C 13.035737 11.765453 9.617708 8.842168 9.597277 29 C 12.076956 10.963013 8.699199 7.936631 8.584320 30 C 10.733993 9.593232 7.358478 6.563258 7.254019 31 C 14.409160 13.173202 10.989902 10.236571 10.950802 32 H 1.081662 3.132520 4.454498 5.288966 4.951194 33 H 3.148755 1.080261 2.851372 3.381479 4.183785 34 H 4.495540 3.750952 3.826650 2.794635 2.179423 35 H 6.070048 6.719725 6.202507 5.456457 3.889313 36 H 5.966224 5.261960 2.903385 2.194330 2.670983 37 H 9.653215 7.895742 6.547699 5.682474 6.812162 38 H 11.472844 9.833342 8.165066 7.347387 8.390802 39 H 13.634103 12.106138 10.237501 9.447052 10.378447 40 H 12.468887 11.504815 9.151859 8.429702 8.954593 41 H 10.031593 9.052944 6.724267 5.950673 6.516519 42 H 3.743191 3.334149 1.087995 2.176597 2.831179 43 H 4.104631 2.768885 1.092930 2.152747 3.496361 16 17 18 19 20 16 C 0.000000 17 C 1.387625 0.000000 18 C 2.433546 1.397706 0.000000 19 C 2.781916 2.382445 1.379424 0.000000 20 C 2.399083 2.735342 2.385260 1.366844 0.000000 21 C 3.548615 4.683804 4.985480 4.265285 2.995684 22 C 4.494199 5.664594 6.085047 5.477540 4.290443 23 C 6.438229 7.627543 8.225704 7.781525 6.662787 24 C 6.545472 7.628220 7.995062 7.385102 6.304502 25 C 7.849945 8.842974 9.088894 8.419661 7.416346 26 C 8.972056 10.000539 10.339816 9.739727 8.728910 27 C 10.197095 11.162410 11.410206 10.767238 9.812460 28 C 10.434994 11.299406 11.376217 10.641054 9.766470 29 C 9.494087 10.295084 10.257365 9.451698 8.617812 30 C 8.168747 9.027527 9.058591 8.270205 7.368008 31 C 11.794469 12.610685 12.625832 11.871956 11.049506 32 H 5.015813 5.263316 5.522357 5.419059 5.114829 33 H 4.315120 5.463077 6.371372 6.249214 5.255892 34 H 1.083455 2.129217 3.399102 3.863833 3.399712 35 H 3.400005 2.144701 1.089376 2.175052 3.388291 36 H 3.947443 4.863623 4.854314 3.899635 2.687713 37 H 7.294974 8.489243 9.166257 8.793332 7.690980 38 H 9.016871 10.113459 10.591159 10.078543 9.026026 39 H 11.078727 12.067814 12.376068 11.775414 10.810033 40 H 9.909673 10.613246 10.434874 9.566233 8.822329 41 H 7.502982 8.294221 8.211668 7.350234 6.485714 42 H 4.062439 5.021582 5.109818 4.182254 2.926739 43 H 4.460128 5.698395 6.168071 5.493029 4.181490 21 22 23 24 25 21 C 0.000000 22 C 1.384049 0.000000 23 C 3.798056 2.429456 0.000000 24 C 3.533203 2.226457 1.401135 0.000000 25 C 4.809946 3.607087 2.553373 1.471687 0.000000 26 C 6.029846 4.734287 3.021495 2.509334 1.401770 27 C 7.227400 5.991110 4.406483 3.778731 2.422400 28 C 7.420662 6.334918 5.219899 4.268026 2.796562 29 C 6.474008 5.549416 4.970881 3.758564 2.422668 30 C 5.107971 4.164744 3.794786 2.479463 1.402336 31 C 8.800320 7.748980 6.624667 5.698007 4.226564 32 H 6.612181 7.822705 9.868420 10.026684 11.370397 33 H 4.659936 5.286392 6.627934 7.229707 8.674687 34 H 3.876748 4.599205 6.247282 6.584570 7.953956 35 H 6.015879 7.072169 9.158874 8.894524 9.925257 36 H 1.085042 2.090109 4.464286 3.872879 4.928419 37 H 4.844359 3.492216 1.081491 2.236801 2.942426 38 H 6.214783 4.851179 2.716692 2.747934 2.167247 39 H 8.163511 6.880976 5.061178 4.655233 3.406113 40 H 6.953640 6.190207 5.916237 4.626638 3.406796 41 H 4.475363 3.773418 4.067887 2.668585 2.149013 42 H 2.700436 3.899404 6.110561 5.917968 7.111093 43 H 2.771056 3.490837 5.224066 5.394427 6.707712 26 27 28 29 30 26 C 0.000000 27 C 1.386035 0.000000 28 C 2.411211 1.401712 0.000000 29 C 2.791680 2.428892 1.402197 0.000000 30 C 2.417447 2.791108 2.410772 1.385363 0.000000 31 C 3.717766 2.451242 1.430003 2.453288 3.718383 32 H 12.508352 13.758186 13.977451 12.975030 11.646310 33 H 9.527425 10.878615 11.437285 10.744973 9.375946 34 H 8.961282 10.242066 10.620736 9.793174 8.447618 35 H 11.171761 12.195110 12.107087 10.971916 9.829119 36 H 6.257238 7.328075 7.315548 6.221072 4.922440 37 H 2.889525 4.223399 5.272109 5.308798 4.318534 38 H 1.084686 2.129673 3.386516 3.876240 3.408356 39 H 2.148121 1.084455 2.158262 3.410871 3.875549 40 H 3.876273 3.410808 2.158622 1.084606 2.148084 41 H 3.396355 3.875196 3.397210 2.146668 1.084153 42 H 8.315445 9.464818 9.574247 8.553658 7.267453 43 H 7.718052 8.967659 9.325596 8.514258 7.189533 31 32 33 34 35 31 C 0.000000 32 H 15.336961 0.000000 33 H 12.855780 4.164478 0.000000 34 H 12.007330 5.225035 3.854655 0.000000 35 H 13.312415 6.176590 7.358267 4.266659 0.000000 36 H 8.632398 6.801169 5.440469 4.512471 5.830858 37 H 6.604312 10.707692 7.238115 6.994958 10.083594 38 H 4.579016 12.509103 9.257169 8.876430 11.452473 39 H 2.672812 14.643390 11.596051 11.055540 13.162098 40 H 2.675669 13.316814 11.373840 10.309439 11.090702 41 H 4.597017 10.898269 8.947342 7.896050 8.969139 42 H 10.896845 4.585167 3.833820 4.529172 6.147908 43 H 10.699693 5.131884 2.765091 4.511866 7.251407 36 37 38 39 40 36 H 0.000000 37 H 5.542714 0.000000 38 H 6.614434 2.218321 0.000000 39 H 8.330013 4.666293 2.452140 0.000000 40 H 6.542921 6.333892 4.960796 4.305510 0.000000 41 H 4.111097 4.801416 4.302194 4.959648 2.479742 42 H 2.680093 7.085557 8.488767 10.398082 8.890183 43 H 3.317317 6.054684 7.680503 9.790015 9.045068 41 42 43 41 H 0.000000 42 H 6.527259 0.000000 43 H 6.676245 1.782348 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): 0.3150512 0.0583377 0.0552083 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 2801.3843985014 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-83015.chk" B after Tr= 0.000050 -0.000029 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= 37192323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 35. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3336 227. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 35. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3336 227. Error on total polarization charges = 0.00821 SCF Done: E(RAPF) = -1753.54017657 A.U. after 5 cycles NFock= 5 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 0.000000449 0.000000012 0.000000035 2 9 -0.000001099 -0.000000429 0.000000544 3 9 -0.000000789 0.000000026 -0.000000255 4 8 -0.000000177 0.000000016 -0.000000073 5 1 -0.000000172 -0.000000091 0.000000128 6 7 -0.000000911 0.000000218 -0.000000582 7 7 -0.000000980 0.000000227 -0.000000588 8 7 -0.000000667 0.000000222 -0.000000530 9 7 0.000000370 0.000000003 0.000000046 10 7 0.000001686 -0.000000057 0.000000437 11 6 -0.000001121 0.000000274 -0.000000622 12 6 -0.000000636 0.000000252 -0.000000521 13 6 -0.000000419 0.000000228 -0.000000477 14 6 -0.000000339 0.000000034 -0.000000125 15 6 -0.000000657 -0.000000064 -0.000000005 16 6 -0.000000764 -0.000000197 0.000000186 17 6 -0.000001024 -0.000000332 0.000000349 18 6 -0.000001197 -0.000000364 0.000000321 19 6 -0.000001109 -0.000000210 0.000000121 20 6 -0.000000797 -0.000000064 0.000000011 21 6 -0.000000121 0.000000036 -0.000000087 22 6 0.000000204 0.000000042 0.000000003 23 6 0.000000764 0.000000006 0.000000146 24 6 0.000000680 0.000000013 0.000000132 25 6 0.000000904 -0.000000014 0.000000190 26 6 0.000001236 -0.000000004 0.000000278 27 6 0.000001444 0.000000008 0.000000320 28 6 0.000001307 -0.000000025 0.000000320 29 6 0.000000961 -0.000000059 0.000000277 30 6 0.000000760 -0.000000008 0.000000211 31 6 0.000001528 -0.000000064 0.000000337 32 1 -0.000001372 0.000000240 -0.000000683 33 1 -0.000000399 0.000000246 -0.000000492 34 1 -0.000000616 -0.000000217 0.000000235 35 1 -0.000001390 -0.000000432 0.000000456 36 1 -0.000000230 0.000000044 -0.000000121 37 1 0.000001001 -0.000000006 0.000000198 38 1 0.000001345 0.000000002 0.000000254 39 1 0.000001702 -0.000000015 0.000000359 40 1 0.000000873 -0.000000057 0.000000250 41 1 0.000000513 -0.000000025 0.000000140 42 1 -0.000000530 0.000000267 -0.000000545 43 1 -0.000000211 0.000000319 -0.000000575 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001702 RMS 0.000000583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000049 RMS 0.000000012 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 64 DE= 2.50D-11 DEPred=-1.73D-11 R=-1.44D+00 Trust test=-1.44D+00 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 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 --- 0.00065 0.00324 0.00461 0.00563 0.00874 Eigenvalues --- 0.01195 0.01502 0.01530 0.01708 0.01786 Eigenvalues --- 0.01815 0.01873 0.01936 0.02024 0.02063 Eigenvalues --- 0.02064 0.02110 0.02127 0.02132 0.02169 Eigenvalues --- 0.02170 0.02179 0.02201 0.02207 0.02265 Eigenvalues --- 0.02295 0.02336 0.02453 0.02478 0.02496 Eigenvalues --- 0.02524 0.03867 0.04469 0.04879 0.05496 Eigenvalues --- 0.05767 0.06259 0.06521 0.07200 0.07348 Eigenvalues --- 0.07712 0.08345 0.09433 0.11966 0.12737 Eigenvalues --- 0.15076 0.15674 0.15845 0.15937 0.15960 Eigenvalues --- 0.15993 0.16003 0.16006 0.16019 0.16066 Eigenvalues --- 0.16191 0.16664 0.18814 0.20742 0.22035 Eigenvalues --- 0.22680 0.22966 0.23111 0.23330 0.23711 Eigenvalues --- 0.23902 0.24233 0.24327 0.24745 0.24973 Eigenvalues --- 0.25056 0.25123 0.25405 0.25815 0.25966 Eigenvalues --- 0.27352 0.28262 0.31572 0.33091 0.34309 Eigenvalues --- 0.34440 0.34648 0.34969 0.35211 0.35322 Eigenvalues --- 0.35356 0.35379 0.35444 0.35532 0.35702 Eigenvalues --- 0.35825 0.35917 0.36284 0.36978 0.39744 Eigenvalues --- 0.40307 0.40927 0.41381 0.41743 0.42375 Eigenvalues --- 0.43122 0.43921 0.44687 0.45505 0.45643 Eigenvalues --- 0.46263 0.46541 0.46733 0.47160 0.48462 Eigenvalues --- 0.49387 0.50073 0.51538 0.51954 0.52192 Eigenvalues --- 0.53326 0.54171 0.54557 0.55708 0.56883 Eigenvalues --- 0.59840 0.66159 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-3.66468686D-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: 0.66962 0.33038 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001173 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35230 0.00000 0.00000 0.00000 0.00000 3.35230 R2 3.19339 0.00000 -0.00000 0.00000 0.00000 3.19339 R3 2.54305 -0.00000 0.00000 -0.00000 -0.00000 2.54305 R4 2.58660 -0.00000 0.00000 -0.00000 -0.00000 2.58660 R5 1.82708 0.00000 0.00000 0.00000 0.00000 1.82708 R6 2.66304 0.00000 0.00000 0.00000 0.00000 2.66304 R7 2.56909 0.00000 0.00000 0.00000 0.00000 2.56909 R8 2.49445 -0.00000 -0.00000 0.00000 -0.00000 2.49445 R9 2.55544 0.00000 -0.00000 -0.00000 -0.00000 2.55544 R10 2.49580 -0.00000 -0.00000 -0.00000 -0.00000 2.49580 R11 2.54688 -0.00000 0.00000 -0.00000 -0.00000 2.54688 R12 2.72366 -0.00000 -0.00000 -0.00000 -0.00000 2.72366 R13 2.53348 -0.00000 0.00000 -0.00000 0.00000 2.53348 R14 2.53435 0.00000 -0.00000 0.00000 -0.00000 2.53435 R15 2.19709 0.00000 -0.00000 -0.00000 -0.00000 2.19709 R16 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 R17 2.04140 -0.00000 -0.00000 0.00000 0.00000 2.04140 R18 2.92738 0.00000 0.00000 -0.00000 0.00000 2.92738 R19 2.05601 0.00000 0.00000 0.00000 0.00000 2.05601 R20 2.06534 -0.00000 -0.00000 0.00000 -0.00000 2.06534 R21 2.96235 0.00000 -0.00000 0.00000 -0.00000 2.96235 R22 2.79145 -0.00000 0.00000 0.00000 0.00000 2.79145 R23 2.64309 0.00000 -0.00000 -0.00000 -0.00000 2.64309 R24 2.63805 -0.00000 -0.00000 0.00000 -0.00000 2.63805 R25 2.62223 -0.00000 0.00000 -0.00000 -0.00000 2.62223 R26 2.04743 0.00000 -0.00000 0.00000 0.00000 2.04743 R27 2.64128 -0.00000 -0.00000 -0.00000 -0.00000 2.64128 R28 2.60673 -0.00000 0.00000 -0.00000 -0.00000 2.60673 R29 2.05862 -0.00000 0.00000 -0.00000 -0.00000 2.05862 R30 2.58296 -0.00000 -0.00000 0.00000 0.00000 2.58296 R31 2.61547 0.00000 -0.00000 0.00000 -0.00000 2.61547 R32 2.05043 0.00000 -0.00000 -0.00000 -0.00000 2.05043 R33 2.64776 0.00000 -0.00000 0.00000 -0.00000 2.64776 R34 2.04372 0.00000 -0.00000 0.00000 0.00000 2.04372 R35 2.78109 0.00000 -0.00000 0.00000 -0.00000 2.78109 R36 2.64896 0.00000 -0.00000 0.00000 0.00000 2.64896 R37 2.65003 0.00000 -0.00000 0.00000 -0.00000 2.65003 R38 2.61923 -0.00000 0.00000 -0.00000 0.00000 2.61923 R39 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R40 2.64885 -0.00000 -0.00000 -0.00000 -0.00000 2.64885 R41 2.04932 -0.00000 -0.00000 -0.00000 -0.00000 2.04932 R42 2.64977 -0.00000 -0.00000 -0.00000 -0.00000 2.64977 R43 2.70231 -0.00000 -0.00000 -0.00000 -0.00000 2.70231 R44 2.61796 -0.00000 0.00000 -0.00000 0.00000 2.61796 R45 2.04961 -0.00000 -0.00000 0.00000 -0.00000 2.04961 R46 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 A1 1.55406 0.00000 -0.00000 -0.00000 -0.00000 1.55406 A2 1.90318 -0.00000 -0.00000 0.00000 -0.00000 1.90318 A3 1.78730 -0.00000 0.00000 -0.00000 0.00000 1.78730 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-0.00463 D95 -0.00102 -0.00000 -0.00000 0.00000 -0.00000 -0.00102 D96 3.14135 -0.00000 0.00000 0.00000 0.00000 3.14135 D97 3.13866 -0.00000 -0.00000 -0.00000 -0.00000 3.13866 D98 -0.00215 -0.00000 -0.00000 -0.00000 -0.00000 -0.00215 D99 0.00130 -0.00000 0.00000 0.00000 0.00000 0.00130 D100 -3.14099 -0.00000 0.00000 0.00000 0.00000 -3.14099 D101 -3.14107 -0.00000 -0.00000 -0.00000 -0.00000 -3.14107 D102 -0.00018 -0.00000 -0.00000 0.00000 -0.00000 -0.00018 D103 0.00045 0.00000 0.00000 -0.00000 0.00000 0.00045 D104 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 D105 -3.14043 0.00000 0.00000 -0.00000 0.00000 -3.14043 D106 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-3.079758D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188305 5.347829 7.722856 2 9 0 -0.344094 7.422912 1.453280 3 9 0 2.950014 10.166725 4.809992 4 8 0 2.719521 5.927454 5.037973 5 1 0 1.771460 5.742808 4.994542 6 7 0 5.179230 6.080573 1.628700 7 7 0 4.919260 8.144662 2.520672 8 7 0 4.750543 7.192480 3.465951 9 7 0 1.879733 7.719599 8.749509 10 7 0 -0.096605 9.160461 15.950381 11 6 0 5.173796 7.427112 1.441489 12 6 0 4.904917 5.972063 2.915323 13 6 0 4.413374 7.545204 4.822137 14 6 0 2.912826 7.320034 5.134174 15 6 0 2.012012 8.104091 4.118702 16 6 0 1.196085 7.402884 3.224926 17 6 0 0.435485 8.112367 2.306436 18 6 0 0.408445 9.509773 2.296061 19 6 0 1.248412 10.183508 3.158236 20 6 0 2.047292 9.496762 4.029116 21 6 0 2.560825 7.839703 6.471362 22 6 0 2.201593 7.117192 7.595872 23 6 0 1.753336 5.496161 9.349035 24 6 0 1.635890 6.839038 9.731222 25 6 0 1.266571 7.314691 11.074062 26 6 0 1.078602 6.427625 12.143053 27 6 0 0.727850 6.898030 13.398755 28 6 0 0.560139 8.274455 13.603997 29 6 0 0.748090 9.170785 12.542195 30 6 0 1.098249 8.689874 11.291058 31 6 0 0.198003 8.763483 14.898066 32 1 0 5.368848 7.893623 0.485291 33 1 0 4.809611 5.058634 3.484120 34 1 0 1.179775 6.320364 3.182976 35 1 0 -0.313663 10.013225 1.654316 36 1 0 2.573269 8.916985 6.600304 37 1 0 1.594796 4.613722 9.953840 38 1 0 1.209401 5.359458 12.007204 39 1 0 0.584689 6.206685 14.221913 40 1 0 0.618302 10.235440 12.703551 41 1 0 1.245101 9.375146 10.463878 42 1 0 4.669887 8.593163 4.962551 43 1 0 4.995826 6.929215 5.511921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072949 0.000000 3 F 5.682142 5.444922 0.000000 4 O 2.797633 4.946934 4.251649 0.000000 5 H 2.788094 4.454083 4.581930 0.966850 0.000000 6 N 6.827978 5.686805 5.637965 4.206751 4.801653 7 N 6.507158 5.418776 3.634233 4.011442 4.668788 8 N 5.299910 5.482633 3.727531 2.862970 3.648709 9 N 2.602791 7.633373 4.759593 4.206248 4.244903 10 N 9.351424 14.602955 11.593219 11.724485 11.627572 11 C 7.258936 5.517904 4.878268 4.605121 5.199707 12 C 5.557159 5.638674 5.000660 3.046898 3.767527 13 C 4.265391 5.830750 3.002322 2.352199 3.202821 14 C 3.334036 4.916004 2.865331 1.409220 1.951885 15 C 4.540703 3.622115 2.369006 2.466450 2.529944 16 C 5.043722 2.347612 3.636965 2.790142 2.493682 17 C 6.328717 1.345721 4.100126 4.177554 3.824337 18 C 7.066809 2.373096 3.634695 5.068744 4.830076 19 C 6.715873 3.614394 2.371503 4.879710 4.833779 20 C 5.556729 4.080994 1.368768 3.769568 3.885910 21 C 2.813262 5.813211 2.885593 2.395096 2.683480 22 C 1.773963 6.656232 4.197727 2.868200 2.973359 23 C 1.689869 8.393720 6.621866 4.439006 4.361510 24 C 2.561718 8.531447 6.084319 4.902227 4.863768 25 C 3.993585 9.755276 7.085665 6.361593 6.299706 26 C 4.683539 10.829862 8.441377 7.309237 7.214585 27 C 6.062332 12.004955 9.454587 8.649360 8.547190 28 C 6.767856 12.214036 9.307347 9.140465 9.055343 29 C 6.317851 11.278828 8.101070 8.409463 8.352567 30 C 5.008946 10.023344 6.900314 7.025706 6.984592 31 C 8.192169 13.522325 10.550445 10.565157 10.472824 32 H 8.305376 5.813456 5.451677 5.622426 6.156342 33 H 4.992171 6.022856 5.595411 2.745503 3.461190 34 H 4.751155 2.555315 4.536013 2.442583 1.991340 35 H 8.053132 2.598281 4.542404 6.110880 5.808726 36 H 3.761275 6.102058 2.215627 3.376323 3.646473 37 H 2.422490 9.160261 7.689709 5.211204 5.089272 38 H 4.394773 10.865381 8.828330 7.153549 7.045587 39 H 6.748848 12.860010 10.481457 9.432933 9.314934 40 H 7.152690 11.636371 8.231032 9.040738 8.996796 41 H 4.962067 9.355621 5.958167 6.595524 6.586696 42 H 4.930489 6.230929 2.336094 3.303880 4.065271 43 H 3.907837 6.725403 3.893523 2.531742 3.474447 6 7 8 9 10 6 N 0.000000 7 N 2.263551 0.000000 8 N 2.189885 1.352283 0.000000 9 N 8.017419 6.943904 6.036174 0.000000 10 N 15.570186 14.371772 13.536203 7.604903 0.000000 11 C 1.359502 1.320721 2.081500 8.021444 15.533499 12 C 1.320008 2.208199 1.347753 6.800246 14.321098 13 C 3.595791 2.431462 1.441298 4.676965 12.115560 14 C 4.354445 3.396495 2.485245 3.781214 11.376914 15 C 4.508437 3.317745 2.959168 4.648624 12.064444 16 C 4.490199 3.861119 3.568828 5.575724 12.911132 17 C 5.204866 4.489006 4.561841 6.614628 13.694483 18 C 5.913135 4.718201 5.058884 6.856851 13.668122 19 C 5.884292 4.247176 4.615828 6.142617 12.903282 20 C 5.219327 3.514509 3.596448 5.046632 12.117176 21 C 5.779442 4.611200 3.774422 2.380812 9.932680 22 C 6.748929 5.847996 4.853768 1.340659 8.902499 23 C 8.466513 7.978983 6.816996 2.306314 7.773490 24 C 8.875888 8.029770 7.005685 1.341122 6.860647 25 C 10.297903 9.337637 8.368773 2.437923 5.389211 26 C 11.291023 10.501861 9.453056 3.718488 4.831692 27 C 12.610202 11.724107 10.720511 4.859763 3.508435 28 C 13.021399 11.910451 11.023163 5.061150 2.592651 29 C 12.177388 10.903325 10.114917 4.215569 3.511318 30 C 10.808515 9.582121 8.764345 2.830481 4.833055 31 C 14.425210 13.261715 12.405118 6.459308 1.162649 32 H 2.151857 2.099506 3.123817 8.972263 16.451294 33 H 2.150246 3.234783 2.134740 6.587051 14.010839 34 H 4.297547 4.213129 3.686604 5.782222 13.141611 35 H 6.755610 5.623662 6.073286 7.772610 14.323121 36 H 6.289126 4.769020 4.187913 2.556131 9.726842 37 H 9.181926 8.875336 7.661687 3.343363 7.713117 38 H 11.135209 10.560052 9.426169 4.078258 5.630445 39 H 13.405772 12.627877 11.576565 5.823509 3.489492 40 H 12.677433 11.249916 10.567322 4.853362 3.494077 41 H 10.217238 8.837876 8.125463 2.466304 5.652254 42 H 4.205603 2.495218 2.051398 4.784258 11.990566 43 H 3.979099 3.229666 2.077370 4.562535 11.826782 11 12 13 14 15 11 C 0.000000 12 C 2.088457 0.000000 13 C 3.467127 2.520382 0.000000 14 C 4.331209 3.272423 1.549100 0.000000 15 C 4.197934 3.789797 2.563925 1.567608 0.000000 16 C 4.359291 3.987297 3.594758 2.568909 1.398665 17 C 4.865111 4.992742 4.740678 3.842020 2.402044 18 C 5.270326 5.754749 5.126407 4.372845 2.805244 19 C 5.094466 5.582590 4.443669 3.856694 2.414448 20 C 4.555688 4.672265 3.167934 2.590067 1.395995 21 C 5.683087 4.650619 2.497721 1.477170 2.430248 22 C 6.841526 5.525108 3.573343 2.570400 3.619478 23 C 8.829349 7.179943 5.636239 4.736663 5.850178 24 C 9.032292 7.608854 5.684383 4.795287 5.765606 25 C 10.395457 9.033562 7.003005 6.163802 7.039593 26 C 11.501872 9.999961 8.121915 7.299668 8.250576 27 C 12.768029 11.322881 9.357365 8.558942 9.445794 28 C 13.035736 11.765451 9.617707 8.842169 9.597279 29 C 12.076959 10.963015 8.699202 7.936632 8.584321 30 C 10.733996 9.593234 7.358482 6.563259 7.254019 31 C 14.409160 13.173200 10.989900 10.236572 10.950804 32 H 1.081662 3.132520 4.454498 5.288966 4.951194 33 H 3.148755 1.080261 2.851372 3.381479 4.183785 34 H 4.495539 3.750951 3.826649 2.794635 2.179423 35 H 6.070048 6.719725 6.202507 5.456457 3.889313 36 H 5.966224 5.261961 2.903385 2.194331 2.670983 37 H 9.653214 7.895740 6.547698 5.682474 6.812164 38 H 11.472836 9.833332 8.165055 7.347384 8.390808 39 H 13.634096 12.106130 10.237492 9.447051 10.378452 40 H 12.468893 11.504819 9.151865 8.429704 8.954592 41 H 10.031600 9.052950 6.724276 5.950675 6.516517 42 H 3.743191 3.334149 1.087995 2.176597 2.831179 43 H 4.104631 2.768885 1.092930 2.152747 3.496361 16 17 18 19 20 16 C 0.000000 17 C 1.387625 0.000000 18 C 2.433546 1.397706 0.000000 19 C 2.781916 2.382445 1.379424 0.000000 20 C 2.399083 2.735342 2.385260 1.366844 0.000000 21 C 3.548616 4.683805 4.985481 4.265285 2.995685 22 C 4.494200 5.664596 6.085049 5.477542 4.290444 23 C 6.438232 7.627546 8.225707 7.781527 6.662789 24 C 6.545475 7.628224 7.995066 7.385105 6.304504 25 C 7.849948 8.842978 9.088899 8.419664 7.416349 26 C 8.972064 10.000550 10.339826 9.739735 8.728914 27 C 10.197103 11.162420 11.410216 10.767245 9.812464 28 C 10.434997 11.299411 11.376223 10.641058 9.766473 29 C 9.494086 10.295083 10.257365 9.451699 8.617813 30 C 8.168745 9.027525 9.058589 8.270204 7.368009 31 C 11.794473 12.610690 12.625838 11.871960 11.049509 32 H 5.015812 5.263315 5.522356 5.419059 5.114829 33 H 4.315120 5.463077 6.371372 6.249214 5.255892 34 H 1.083455 2.129217 3.399102 3.863833 3.399712 35 H 3.400005 2.144701 1.089376 2.175051 3.388291 36 H 3.947444 4.863623 4.854314 3.899636 2.687713 37 H 7.294977 8.489247 9.166261 8.793335 7.690981 38 H 9.016883 10.113474 10.591174 10.078552 9.026031 39 H 11.078737 12.067828 12.376082 11.775423 10.810038 40 H 9.909670 10.613240 10.434869 9.566231 8.822329 41 H 7.502976 8.294212 8.211660 7.350229 6.485713 42 H 4.062439 5.021581 5.109818 4.182254 2.926739 43 H 4.460128 5.698394 6.168071 5.493029 4.181490 21 22 23 24 25 21 C 0.000000 22 C 1.384049 0.000000 23 C 3.798056 2.429456 0.000000 24 C 3.533203 2.226457 1.401135 0.000000 25 C 4.809946 3.607087 2.553373 1.471687 0.000000 26 C 6.029845 4.734286 3.021495 2.509334 1.401771 27 C 7.227400 5.991110 4.406483 3.778731 2.422400 28 C 7.420662 6.334918 5.219898 4.268026 2.796562 29 C 6.474009 5.549417 4.970881 3.758564 2.422668 30 C 5.107973 4.164744 3.794785 2.479463 1.402336 31 C 8.800320 7.748980 6.624666 5.698007 4.226564 32 H 6.612182 7.822705 9.868419 10.026683 11.370396 33 H 4.659936 5.286391 6.627932 7.229705 8.674685 34 H 3.876748 4.599207 6.247285 6.584573 7.953959 35 H 6.015880 7.072171 9.158878 8.894528 9.925263 36 H 1.085042 2.090109 4.464286 3.872879 4.928419 37 H 4.844359 3.492217 1.081491 2.236800 2.942425 38 H 6.214781 4.851178 2.716693 2.747934 2.167247 39 H 8.163510 6.880975 5.061178 4.655233 3.406113 40 H 6.953642 6.190208 5.916236 4.626638 3.406796 41 H 4.475366 3.773419 4.067887 2.668585 2.149013 42 H 2.700436 3.899403 6.110559 5.917966 7.111091 43 H 2.771055 3.490835 5.224063 5.394424 6.707709 26 27 28 29 30 26 C 0.000000 27 C 1.386035 0.000000 28 C 2.411211 1.401712 0.000000 29 C 2.791680 2.428892 1.402197 0.000000 30 C 2.417447 2.791108 2.410772 1.385363 0.000000 31 C 3.717766 2.451242 1.430003 2.453288 3.718383 32 H 12.508348 13.758183 13.977451 12.975033 11.646314 33 H 9.527418 10.878609 11.437282 10.744974 9.375948 34 H 8.961291 10.242074 10.620739 9.793173 8.447616 35 H 11.171774 12.195123 12.107094 10.971915 9.829117 36 H 6.257237 7.328075 7.315548 6.221074 4.922442 37 H 2.889525 4.223398 5.272108 5.308796 4.318532 38 H 1.084686 2.129673 3.386516 3.876240 3.408356 39 H 2.148121 1.084455 2.158262 3.410871 3.875549 40 H 3.876273 3.410808 2.158622 1.084606 2.148084 41 H 3.396355 3.875196 3.397210 2.146668 1.084153 42 H 8.315437 9.464811 9.574246 8.553662 7.267458 43 H 7.718041 8.967649 9.325593 8.514262 7.189538 31 32 33 34 35 31 C 0.000000 32 H 15.336961 0.000000 33 H 12.855777 4.164478 0.000000 34 H 12.007333 5.225034 3.854655 0.000000 35 H 13.312422 6.176589 7.358266 4.266659 0.000000 36 H 8.632399 6.801170 5.440469 4.512471 5.830858 37 H 6.604310 10.707691 7.238112 6.994961 10.083598 38 H 4.579017 12.509095 9.257158 8.876442 11.452492 39 H 2.672812 14.643384 11.596042 11.055550 13.162115 40 H 2.675669 13.316819 11.373844 10.309434 11.090696 41 H 4.597017 10.898275 8.947348 7.896043 8.969129 42 H 10.896844 4.585167 3.833820 4.529171 6.147908 43 H 10.699690 5.131884 2.765091 4.511866 7.251407 36 37 38 39 40 36 H 0.000000 37 H 5.542715 0.000000 38 H 6.614431 2.218323 0.000000 39 H 8.330012 4.666293 2.452141 0.000000 40 H 6.542924 6.333890 4.960796 4.305510 0.000000 41 H 4.111101 4.801414 4.302194 4.959648 2.479742 42 H 2.680094 7.085556 8.488754 10.398072 8.890192 43 H 3.317317 6.054681 7.680486 9.790002 9.045076 41 42 43 41 H 0.000000 42 H 6.527270 0.000000 43 H 6.676256 1.782348 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): 0.3150513 0.0583377 0.0552082 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 2801.3843434759 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-83015.chk" B after Tr= -0.000016 0.000009 -0.000005 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37192323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2051. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 3010 2921. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1005. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3222 1005. Error on total polarization charges = 0.00821 SCF Done: E(RAPF) = -1753.54017657 A.U. after 2 cycles NFock= 2 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 0.000000449 0.000000011 0.000000052 2 9 -0.000001109 -0.000000440 0.000000533 3 9 -0.000000839 -0.000000018 -0.000000297 4 8 -0.000000201 -0.000000008 -0.000000083 5 1 -0.000000140 -0.000000069 0.000000130 6 7 -0.000000917 0.000000183 -0.000000548 7 7 -0.000000979 0.000000273 -0.000000619 8 7 -0.000000659 0.000000185 -0.000000557 9 7 0.000000357 -0.000000071 0.000000090 10 7 0.000001687 -0.000000057 0.000000431 11 6 -0.000001128 0.000000310 -0.000000602 12 6 -0.000000636 0.000000217 -0.000000521 13 6 -0.000000404 0.000000240 -0.000000449 14 6 -0.000000351 -0.000000044 -0.000000104 15 6 -0.000000609 -0.000000016 0.000000045 16 6 -0.000000794 -0.000000235 0.000000150 17 6 -0.000001061 -0.000000412 0.000000322 18 6 -0.000001230 -0.000000405 0.000000269 19 6 -0.000001036 -0.000000058 0.000000209 20 6 -0.000000725 -0.000000032 0.000000060 21 6 -0.000000142 0.000000053 -0.000000040 22 6 0.000000211 0.000000065 -0.000000015 23 6 0.000000766 0.000000065 0.000000148 24 6 0.000000670 0.000000040 0.000000121 25 6 0.000000913 -0.000000039 0.000000167 26 6 0.000001241 0.000000020 0.000000195 27 6 0.000001442 -0.000000099 0.000000288 28 6 0.000001324 -0.000000027 0.000000250 29 6 0.000000995 0.000000000 0.000000201 30 6 0.000000782 -0.000000062 0.000000204 31 6 0.000001485 -0.000000010 0.000000495 32 1 -0.000001375 0.000000240 -0.000000687 33 1 -0.000000396 0.000000266 -0.000000502 34 1 -0.000000614 -0.000000229 0.000000239 35 1 -0.000001423 -0.000000411 0.000000435 36 1 -0.000000229 0.000000036 -0.000000127 37 1 0.000001009 0.000000018 0.000000176 38 1 0.000001313 0.000000017 0.000000259 39 1 0.000001667 -0.000000022 0.000000378 40 1 0.000000896 -0.000000048 0.000000272 41 1 0.000000537 -0.000000024 0.000000161 42 1 -0.000000532 0.000000275 -0.000000550 43 1 -0.000000218 0.000000324 -0.000000580 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001687 RMS 0.000000583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000171 RMS 0.000000032 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 65 DE= -1.41D-11 DEPred=-3.08D-12 R= 4.58D+00 Trust test= 4.58D+00 RLast= 3.74D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 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 --- 0.00064 0.00334 0.00461 0.00562 0.00879 Eigenvalues --- 0.01194 0.01498 0.01530 0.01708 0.01786 Eigenvalues --- 0.01816 0.01848 0.01925 0.02023 0.02063 Eigenvalues --- 0.02064 0.02106 0.02127 0.02133 0.02165 Eigenvalues --- 0.02171 0.02175 0.02201 0.02208 0.02231 Eigenvalues --- 0.02296 0.02337 0.02455 0.02478 0.02494 Eigenvalues --- 0.02523 0.03865 0.04492 0.04883 0.05494 Eigenvalues --- 0.05768 0.06236 0.06523 0.07146 0.07345 Eigenvalues --- 0.07716 0.08346 0.09448 0.11908 0.12715 Eigenvalues --- 0.15034 0.15680 0.15853 0.15938 0.15960 Eigenvalues --- 0.15993 0.16004 0.16006 0.16021 0.16068 Eigenvalues --- 0.16182 0.16615 0.18772 0.20679 0.22034 Eigenvalues --- 0.22672 0.22968 0.23112 0.23350 0.23718 Eigenvalues --- 0.23904 0.24238 0.24343 0.24759 0.24970 Eigenvalues --- 0.25050 0.25135 0.25408 0.25817 0.25969 Eigenvalues --- 0.27366 0.28264 0.31572 0.33103 0.34312 Eigenvalues --- 0.34443 0.34641 0.34969 0.35212 0.35323 Eigenvalues --- 0.35355 0.35376 0.35444 0.35533 0.35701 Eigenvalues --- 0.35828 0.35918 0.36288 0.37002 0.39753 Eigenvalues --- 0.40328 0.40794 0.41390 0.41682 0.42374 Eigenvalues --- 0.43106 0.43992 0.44739 0.45513 0.45665 Eigenvalues --- 0.46252 0.46544 0.46743 0.47171 0.48491 Eigenvalues --- 0.49376 0.50019 0.51529 0.51891 0.52159 Eigenvalues --- 0.53334 0.54148 0.54554 0.55720 0.56884 Eigenvalues --- 0.59854 0.66187 1.26282 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-1.70249702D-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: 0.32538 0.67462 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000782 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35230 -0.00000 -0.00000 0.00000 -0.00000 3.35230 R2 3.19339 -0.00000 -0.00000 0.00000 0.00000 3.19339 R3 2.54305 -0.00000 0.00000 -0.00000 -0.00000 2.54304 R4 2.58660 -0.00000 0.00000 -0.00000 -0.00000 2.58660 R5 1.82708 -0.00000 -0.00000 -0.00000 -0.00000 1.82708 R6 2.66304 0.00000 -0.00000 -0.00000 -0.00000 2.66304 R7 2.56909 0.00000 -0.00000 0.00000 0.00000 2.56909 R8 2.49445 -0.00000 0.00000 -0.00000 -0.00000 2.49445 R9 2.55544 0.00000 0.00000 0.00000 0.00000 2.55544 R10 2.49580 -0.00000 0.00000 -0.00000 -0.00000 2.49580 R11 2.54688 -0.00000 0.00000 -0.00000 -0.00000 2.54688 R12 2.72366 0.00000 0.00000 0.00000 0.00000 2.72366 R13 2.53348 -0.00000 -0.00000 -0.00000 -0.00000 2.53348 R14 2.53435 -0.00000 0.00000 -0.00000 -0.00000 2.53435 R15 2.19709 -0.00000 0.00000 0.00000 0.00000 2.19709 R16 2.04404 0.00000 -0.00000 0.00000 0.00000 2.04404 R17 2.04140 -0.00000 -0.00000 -0.00000 -0.00000 2.04140 R18 2.92738 0.00000 -0.00000 0.00000 -0.00000 2.92738 R19 2.05601 0.00000 -0.00000 0.00000 0.00000 2.05601 R20 2.06534 -0.00000 0.00000 -0.00000 -0.00000 2.06534 R21 2.96235 0.00000 0.00000 0.00000 0.00000 2.96235 R22 2.79145 -0.00000 -0.00000 -0.00000 -0.00000 2.79145 R23 2.64309 0.00000 0.00000 0.00000 0.00000 2.64309 R24 2.63805 0.00000 0.00000 -0.00000 0.00000 2.63805 R25 2.62223 -0.00000 0.00000 -0.00000 -0.00000 2.62223 R26 2.04743 0.00000 -0.00000 0.00000 0.00000 2.04743 R27 2.64128 0.00000 0.00000 0.00000 0.00000 2.64128 R28 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R29 2.05862 0.00000 0.00000 0.00000 0.00000 2.05862 R30 2.58296 0.00000 -0.00000 0.00000 0.00000 2.58296 R31 2.61547 -0.00000 0.00000 -0.00000 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1.78511 -0.00000 -0.00000 -0.00000 -0.00000 1.78511 A5 1.91530 0.00000 0.00000 0.00000 0.00000 1.91530 A6 2.11135 -0.00000 -0.00000 -0.00000 -0.00000 2.11135 A7 2.25599 -0.00000 -0.00000 -0.00000 -0.00000 2.25599 A8 1.95899 0.00000 0.00000 0.00000 0.00000 1.95899 A9 2.01127 -0.00000 0.00000 -0.00000 -0.00000 2.01127 A10 2.15100 -0.00000 0.00000 -0.00000 -0.00000 2.15100 A11 2.12089 0.00000 -0.00000 0.00000 0.00000 2.12089 A12 1.92579 -0.00000 -0.00000 -0.00000 -0.00000 1.92579 A13 2.21563 0.00000 0.00000 -0.00000 0.00000 2.21563 A14 2.14177 0.00000 0.00000 0.00000 0.00000 2.14177 A15 1.96121 -0.00000 -0.00000 -0.00000 -0.00000 1.96121 A16 1.87759 0.00000 -0.00000 0.00000 -0.00000 1.87759 A17 1.90844 0.00000 0.00000 0.00000 0.00000 1.90844 A18 1.92025 -0.00000 0.00000 -0.00000 0.00000 1.92025 A19 1.88301 0.00000 -0.00000 0.00000 0.00000 1.88301 A20 1.91322 0.00000 -0.00000 0.00000 0.00000 1.91322 A21 1.83668 0.00000 0.00000 0.00000 0.00000 1.83668 A22 1.95111 -0.00000 -0.00000 0.00000 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0.00000 2.10773 A60 2.06940 -0.00000 -0.00000 -0.00000 -0.00000 2.06940 A61 2.09001 -0.00000 0.00000 -0.00000 0.00000 2.09001 A62 2.09986 0.00000 -0.00000 0.00000 -0.00000 2.09986 A63 2.09332 -0.00000 -0.00000 -0.00000 -0.00000 2.09332 A64 2.09530 -0.00000 -0.00000 0.00000 -0.00000 2.09530 A65 2.09279 0.00000 0.00000 -0.00000 0.00000 2.09279 A66 2.09509 0.00000 0.00000 0.00000 0.00000 2.09509 A67 2.08961 -0.00000 0.00000 -0.00000 0.00000 2.08961 A68 2.09299 -0.00000 -0.00000 -0.00000 -0.00000 2.09299 A69 2.10059 0.00000 0.00000 0.00000 0.00000 2.10059 A70 2.10656 0.00000 0.00000 0.00000 0.00000 2.10656 A71 2.07776 -0.00000 -0.00000 -0.00000 -0.00000 2.07776 A72 2.09887 -0.00000 -0.00000 -0.00000 -0.00000 2.09887 A73 3.14103 0.00000 -0.00000 -0.00000 -0.00000 3.14103 A74 3.14140 -0.00000 0.00000 0.00000 0.00000 3.14140 D1 -0.00587 0.00000 0.00000 -0.00000 0.00000 -0.00587 D2 3.08322 0.00000 0.00000 -0.00000 0.00000 3.08322 D3 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 D4 3.13367 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3.13674 D77 -3.12697 -0.00000 -0.00000 -0.00000 -0.00000 -3.12697 D78 0.00386 -0.00000 -0.00000 0.00000 -0.00000 0.00386 D79 -3.07753 -0.00000 -0.00001 0.00000 -0.00001 -3.07754 D80 0.06396 -0.00000 -0.00001 0.00000 -0.00001 0.06395 D81 0.07538 -0.00000 -0.00001 -0.00000 -0.00001 0.07537 D82 -3.06631 -0.00000 -0.00001 -0.00000 -0.00001 -3.06632 D83 -3.13895 0.00000 -0.00000 0.00000 -0.00000 -3.13895 D84 0.00829 -0.00000 -0.00000 -0.00000 -0.00000 0.00829 D85 0.00274 0.00000 -0.00000 -0.00000 -0.00000 0.00274 D86 -3.13320 -0.00000 -0.00000 -0.00000 -0.00000 -3.13320 D87 3.13923 0.00000 0.00000 -0.00000 0.00000 3.13923 D88 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D89 -0.00245 0.00000 0.00000 0.00000 0.00000 -0.00245 D90 3.14026 -0.00000 0.00000 -0.00000 0.00000 3.14026 D91 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D92 -3.14069 -0.00000 -0.00000 -0.00000 -0.00000 -3.14069 D93 3.13505 0.00000 0.00000 0.00000 0.00000 3.13505 D94 -0.00463 0.00000 0.00000 0.00000 0.00000 -0.00463 D95 -0.00102 0.00000 0.00000 -0.00000 0.00000 -0.00102 D96 3.14135 0.00000 -0.00000 0.00000 -0.00000 3.14135 D97 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D98 -0.00215 0.00000 0.00000 0.00000 0.00000 -0.00215 D99 0.00130 0.00000 -0.00000 -0.00000 -0.00000 0.00130 D100 -3.14099 0.00000 -0.00000 0.00000 0.00000 -3.14099 D101 -3.14107 0.00000 0.00000 -0.00000 0.00000 -3.14107 D102 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D103 0.00045 -0.00000 -0.00000 0.00000 -0.00000 0.00045 D104 3.14091 0.00000 -0.00000 0.00000 -0.00000 3.14091 D105 -3.14043 -0.00000 -0.00000 -0.00000 -0.00000 -3.14043 D106 0.00003 0.00000 -0.00000 -0.00000 -0.00000 0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-4.753724D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188310 5.347829 7.722857 2 9 0 -0.344096 7.422906 1.453283 3 9 0 2.950012 10.166725 4.809991 4 8 0 2.719525 5.927454 5.037974 5 1 0 1.771464 5.742807 4.994543 6 7 0 5.179231 6.080576 1.628699 7 7 0 4.919258 8.144665 2.520671 8 7 0 4.750544 7.192482 3.465949 9 7 0 1.879734 7.719599 8.749509 10 7 0 -0.096607 9.160462 15.950380 11 6 0 5.173794 7.427115 1.441487 12 6 0 4.904919 5.972066 2.915322 13 6 0 4.413375 7.545207 4.822136 14 6 0 2.912828 7.320034 5.134174 15 6 0 2.012012 8.104089 4.118703 16 6 0 1.196084 7.402881 3.224928 17 6 0 0.435482 8.112362 2.306438 18 6 0 0.408441 9.509769 2.296063 19 6 0 1.248408 10.183506 3.158237 20 6 0 2.047289 9.496760 4.029116 21 6 0 2.560827 7.839703 6.471363 22 6 0 2.201595 7.117192 7.595872 23 6 0 1.753339 5.496161 9.349035 24 6 0 1.635891 6.839037 9.731222 25 6 0 1.266571 7.314691 11.074062 26 6 0 1.078588 6.427624 12.143050 27 6 0 0.727836 6.898030 13.398751 28 6 0 0.560138 8.274455 13.603996 29 6 0 0.748102 9.170787 12.542197 30 6 0 1.098262 8.689875 11.291060 31 6 0 0.198001 8.763484 14.898065 32 1 0 5.368844 7.893626 0.485289 33 1 0 4.809615 5.058637 3.484119 34 1 0 1.179776 6.320361 3.182978 35 1 0 -0.313668 10.013219 1.654319 36 1 0 2.573269 8.916985 6.600304 37 1 0 1.594802 4.613722 9.953841 38 1 0 1.209376 5.359456 12.007199 39 1 0 0.584664 6.206684 14.221907 40 1 0 0.618325 10.235442 12.703556 41 1 0 1.245125 9.375147 10.463883 42 1 0 4.669887 8.593166 4.962550 43 1 0 4.995829 6.929219 5.511920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072947 0.000000 3 F 5.682142 5.444922 0.000000 4 O 2.797633 4.946934 4.251649 0.000000 5 H 2.788093 4.454082 4.581930 0.966850 0.000000 6 N 6.827978 5.686805 5.637964 4.206751 4.801652 7 N 6.507159 5.418777 3.634232 4.011442 4.668787 8 N 5.299911 5.482634 3.727530 2.862970 3.648709 9 N 2.602791 7.633371 4.759593 4.206248 4.244903 10 N 9.351425 14.602950 11.593219 11.724485 11.627572 11 C 7.258936 5.517905 4.878267 4.605121 5.199707 12 C 5.557160 5.638675 5.000660 3.046898 3.767527 13 C 4.265392 5.830751 3.002322 2.352199 3.202821 14 C 3.334036 4.916004 2.865331 1.409220 1.951885 15 C 4.540702 3.622115 2.369006 2.466450 2.529943 16 C 5.043720 2.347612 3.636965 2.790142 2.493681 17 C 6.328715 1.345721 4.100126 4.177555 3.824336 18 C 7.066808 2.373096 3.634695 5.068744 4.830076 19 C 6.715872 3.614394 2.371503 4.879710 4.833779 20 C 5.556729 4.080994 1.368768 3.769568 3.885910 21 C 2.813262 5.813210 2.885594 2.395096 2.683480 22 C 1.773963 6.656231 4.197727 2.868200 2.973359 23 C 1.689869 8.393717 6.621867 4.439006 4.361510 24 C 2.561718 8.531444 6.084319 4.902227 4.863768 25 C 3.993585 9.755273 7.085665 6.361593 6.299706 26 C 4.683539 10.829853 8.441377 7.309237 7.214583 27 C 6.062332 12.004946 9.454588 8.649360 8.547187 28 C 6.767856 12.214033 9.307347 9.140465 9.055343 29 C 6.317851 11.278830 8.101069 8.409464 8.352568 30 C 5.008947 10.023346 6.900313 7.025706 6.984593 31 C 8.192169 13.522321 10.550445 10.565157 10.472823 32 H 8.305376 5.813457 5.451676 5.622425 6.156341 33 H 4.992172 6.022856 5.595411 2.745503 3.461189 34 H 4.751154 2.555315 4.536013 2.442583 1.991339 35 H 8.053131 2.598281 4.542404 6.110880 5.808726 36 H 3.761275 6.102058 2.215627 3.376323 3.646473 37 H 2.422489 9.160258 7.689709 5.211204 5.089271 38 H 4.394773 10.865368 8.828332 7.153549 7.045583 39 H 6.748849 12.859998 10.481458 9.432933 9.314930 40 H 7.152690 11.636376 8.231030 9.040739 8.996799 41 H 4.962067 9.355628 5.958165 6.595524 6.586700 42 H 4.930490 6.230930 2.336093 3.303880 4.065271 43 H 3.907839 6.725404 3.893522 2.531742 3.474447 6 7 8 9 10 6 N 0.000000 7 N 2.263551 0.000000 8 N 2.189885 1.352283 0.000000 9 N 8.017419 6.943905 6.036175 0.000000 10 N 15.570186 14.371772 13.536204 7.604903 0.000000 11 C 1.359502 1.320721 2.081500 8.021444 15.533499 12 C 1.320008 2.208199 1.347753 6.800246 14.321099 13 C 3.595791 2.431462 1.441298 4.676966 12.115561 14 C 4.354445 3.396495 2.485245 3.781214 11.376914 15 C 4.508436 3.317745 2.959168 4.648623 12.064443 16 C 4.490199 3.861119 3.568829 5.575723 12.911130 17 C 5.204866 4.489007 4.561842 6.614626 13.694480 18 C 5.913135 4.718201 5.058884 6.856849 13.668119 19 C 5.884291 4.247176 4.615828 6.142616 12.903279 20 C 5.219327 3.514509 3.596448 5.046631 12.117175 21 C 5.779442 4.611200 3.774422 2.380812 9.932680 22 C 6.748929 5.847997 4.853769 1.340659 8.902499 23 C 8.466514 7.978983 6.816997 2.306314 7.773491 24 C 8.875889 8.029771 7.005686 1.341122 6.860647 25 C 10.297904 9.337638 8.368774 2.437922 5.389211 26 C 11.291027 10.501864 9.453060 3.718488 4.831692 27 C 12.610205 11.724109 10.720514 4.859763 3.508435 28 C 13.021400 11.910452 11.023164 5.061150 2.592651 29 C 12.177386 10.903323 10.114915 4.215569 3.511318 30 C 10.808514 9.582119 8.764343 2.830480 4.833055 31 C 14.425211 13.261715 12.405118 6.459308 1.162649 32 H 2.151857 2.099506 3.123817 8.972263 16.451294 33 H 2.150246 3.234783 2.134740 6.587052 14.010841 34 H 4.297548 4.213130 3.686604 5.782220 13.141609 35 H 6.755611 5.623662 6.073286 7.772608 14.323117 36 H 6.289126 4.769019 4.187912 2.556131 9.726842 37 H 9.181927 8.875336 7.661687 3.343363 7.713118 38 H 11.135215 10.560058 9.426176 4.078259 5.630445 39 H 13.405776 12.627882 11.576570 5.823509 3.489492 40 H 12.677430 11.249912 10.567318 4.853361 3.494077 41 H 10.217234 8.837871 8.125458 2.466303 5.652254 42 H 4.205603 2.495218 2.051398 4.784259 11.990567 43 H 3.979099 3.229666 2.077370 4.562536 11.826784 11 12 13 14 15 11 C 0.000000 12 C 2.088457 0.000000 13 C 3.467127 2.520382 0.000000 14 C 4.331209 3.272423 1.549100 0.000000 15 C 4.197934 3.789797 2.563925 1.567608 0.000000 16 C 4.359292 3.987298 3.594758 2.568909 1.398665 17 C 4.865111 4.992742 4.740678 3.842020 2.402044 18 C 5.270326 5.754749 5.126407 4.372845 2.805244 19 C 5.094466 5.582590 4.443669 3.856694 2.414448 20 C 4.555688 4.672265 3.167933 2.590067 1.395995 21 C 5.683087 4.650619 2.497721 1.477170 2.430248 22 C 6.841526 5.525108 3.573343 2.570400 3.619477 23 C 8.829350 7.179944 5.636240 4.736663 5.850177 24 C 9.032292 7.608855 5.684384 4.795287 5.765605 25 C 10.395457 9.033563 7.003006 6.163802 7.039592 26 C 11.501876 9.999965 8.121919 7.299669 8.250573 27 C 12.768032 11.322884 9.357369 8.558943 9.445791 28 C 13.035736 11.765452 9.617708 8.842168 9.597278 29 C 12.076958 10.963013 8.699200 7.936632 8.584321 30 C 10.733994 9.593233 7.358480 6.563258 7.254019 31 C 14.409160 13.173201 10.989901 10.236571 10.950803 32 H 1.081662 3.132520 4.454498 5.288966 4.951193 33 H 3.148755 1.080261 2.851372 3.381479 4.183785 34 H 4.495540 3.750952 3.826650 2.794635 2.179423 35 H 6.070048 6.719725 6.202507 5.456457 3.889313 36 H 5.966224 5.261960 2.903385 2.194330 2.670983 37 H 9.653214 7.895741 6.547699 5.682474 6.812163 38 H 11.472841 9.833338 8.165062 7.347386 8.390804 39 H 13.634101 12.106135 10.237498 9.447051 10.378448 40 H 12.468889 11.504816 9.151861 8.429703 8.954593 41 H 10.031596 9.052946 6.724270 5.950674 6.516519 42 H 3.743191 3.334149 1.087995 2.176597 2.831179 43 H 4.104631 2.768885 1.092930 2.152747 3.496361 16 17 18 19 20 16 C 0.000000 17 C 1.387625 0.000000 18 C 2.433546 1.397706 0.000000 19 C 2.781916 2.382445 1.379424 0.000000 20 C 2.399083 2.735342 2.385260 1.366844 0.000000 21 C 3.548616 4.683805 4.985480 4.265285 2.995685 22 C 4.494199 5.664595 6.085048 5.477541 4.290444 23 C 6.438230 7.627544 8.225705 7.781526 6.662788 24 C 6.545473 7.628221 7.995064 7.385103 6.304503 25 C 7.849946 8.842975 9.088896 8.419662 7.416347 26 C 8.972058 10.000542 10.339819 9.739730 8.728912 27 C 10.197098 11.162413 11.410209 10.767240 9.812462 28 C 10.434995 11.299408 11.376219 10.641056 9.766472 29 C 9.494087 10.295084 10.257366 9.451699 8.617813 30 C 8.168746 9.027526 9.058591 8.270205 7.368009 31 C 11.794471 12.610687 12.625834 11.871958 11.049507 32 H 5.015813 5.263316 5.522356 5.419059 5.114829 33 H 4.315120 5.463077 6.371372 6.249214 5.255892 34 H 1.083455 2.129217 3.399102 3.863833 3.399712 35 H 3.400005 2.144701 1.089376 2.175052 3.388291 36 H 3.947444 4.863623 4.854314 3.899635 2.687713 37 H 7.294975 8.489245 9.166259 8.793334 7.690980 38 H 9.016875 10.113464 10.591164 10.078546 9.026028 39 H 11.078730 12.067819 12.376073 11.775417 10.810035 40 H 9.909672 10.613244 10.434873 9.566233 8.822330 41 H 7.502980 8.294218 8.211666 7.350233 6.485714 42 H 4.062439 5.021582 5.109818 4.182254 2.926739 43 H 4.460128 5.698395 6.168071 5.493029 4.181490 21 22 23 24 25 21 C 0.000000 22 C 1.384049 0.000000 23 C 3.798056 2.429456 0.000000 24 C 3.533203 2.226457 1.401135 0.000000 25 C 4.809946 3.607087 2.553373 1.471687 0.000000 26 C 6.029845 4.734287 3.021495 2.509334 1.401770 27 C 7.227400 5.991110 4.406483 3.778731 2.422400 28 C 7.420662 6.334918 5.219898 4.268026 2.796562 29 C 6.474009 5.549416 4.970881 3.758564 2.422668 30 C 5.107972 4.164744 3.794786 2.479463 1.402336 31 C 8.800320 7.748980 6.624667 5.698007 4.226564 32 H 6.612181 7.822705 9.868420 10.026683 11.370397 33 H 4.659936 5.286391 6.627933 7.229706 8.674686 34 H 3.876748 4.599205 6.247283 6.584571 7.953957 35 H 6.015879 7.072170 9.158875 8.894526 9.925259 36 H 1.085042 2.090109 4.464286 3.872879 4.928419 37 H 4.844359 3.492216 1.081491 2.236801 2.942425 38 H 6.214783 4.851178 2.716692 2.747934 2.167247 39 H 8.163511 6.880975 5.061178 4.655233 3.406113 40 H 6.953641 6.190207 5.916237 4.626638 3.406796 41 H 4.475364 3.773418 4.067887 2.668585 2.149013 42 H 2.700436 3.899404 6.110560 5.917967 7.111093 43 H 2.771055 3.490836 5.224065 5.394426 6.707711 26 27 28 29 30 26 C 0.000000 27 C 1.386035 0.000000 28 C 2.411211 1.401712 0.000000 29 C 2.791680 2.428892 1.402197 0.000000 30 C 2.417447 2.791108 2.410772 1.385363 0.000000 31 C 3.717766 2.451242 1.430003 2.453288 3.718383 32 H 12.508351 13.758185 13.977451 12.975031 11.646312 33 H 9.527422 10.878613 11.437283 10.744973 9.375946 34 H 8.961285 10.242068 10.620737 9.793174 8.447617 35 H 11.171766 12.195115 12.107090 10.971916 9.829119 36 H 6.257238 7.328075 7.315548 6.221073 4.922441 37 H 2.889525 4.223399 5.272108 5.308797 4.318533 38 H 1.084686 2.129673 3.386516 3.876240 3.408356 39 H 2.148121 1.084455 2.158262 3.410871 3.875549 40 H 3.876273 3.410808 2.158622 1.084606 2.148084 41 H 3.396355 3.875196 3.397210 2.146668 1.084153 42 H 8.315442 9.464816 9.574247 8.553660 7.267455 43 H 7.718048 8.967655 9.325594 8.514259 7.189535 31 32 33 34 35 31 C 0.000000 32 H 15.336961 0.000000 33 H 12.855779 4.164478 0.000000 34 H 12.007331 5.225034 3.854655 0.000000 35 H 13.312418 6.176589 7.358266 4.266659 0.000000 36 H 8.632399 6.801169 5.440469 4.512471 5.830858 37 H 6.604311 10.707691 7.238113 6.994959 10.083596 38 H 4.579016 12.509100 9.257165 8.876434 11.452480 39 H 2.672812 14.643388 11.596047 11.055543 13.162104 40 H 2.675669 13.316816 11.373841 10.309437 11.090701 41 H 4.597017 10.898271 8.947344 7.896048 8.969136 42 H 10.896845 4.585167 3.833820 4.529171 6.147908 43 H 10.699692 5.131884 2.765091 4.511866 7.251407 36 37 38 39 40 36 H 0.000000 37 H 5.542715 0.000000 38 H 6.614433 2.218321 0.000000 39 H 8.330013 4.666293 2.452140 0.000000 40 H 6.542922 6.333892 4.960796 4.305510 0.000000 41 H 4.111098 4.801415 4.302194 4.959648 2.479742 42 H 2.680094 7.085557 8.488763 10.398078 8.890186 43 H 3.317317 6.054683 7.680497 9.790011 9.045070 41 42 43 41 H 0.000000 42 H 6.527263 0.000000 43 H 6.676249 1.782348 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): 0.3150512 0.0583377 0.0552083 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 2801.3843858201 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-83015.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= 37192323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 35. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2852 1239. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 35. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3203 1151. Error on total polarization charges = 0.00821 SCF Done: E(RAPF) = -1753.54017657 A.U. after 5 cycles NFock= 5 Conv=0.13D-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 0.000000444 0.000000016 0.000000062 2 9 -0.000001115 -0.000000444 0.000000526 3 9 -0.000000710 0.000000084 -0.000000189 4 8 -0.000000168 0.000000044 -0.000000068 5 1 -0.000000196 -0.000000117 0.000000124 6 7 -0.000000908 0.000000275 -0.000000625 7 7 -0.000000985 0.000000199 -0.000000571 8 7 -0.000000675 0.000000272 -0.000000494 9 7 0.000000375 0.000000050 0.000000026 10 7 0.000001688 -0.000000060 0.000000426 11 6 -0.000001113 0.000000202 -0.000000631 12 6 -0.000000625 0.000000273 -0.000000547 13 6 -0.000000446 0.000000220 -0.000000485 14 6 -0.000000315 0.000000124 -0.000000180 15 6 -0.000000671 -0.000000157 0.000000006 16 6 -0.000000708 -0.000000191 0.000000246 17 6 -0.000001004 -0.000000273 0.000000355 18 6 -0.000001181 -0.000000311 0.000000348 19 6 -0.000001167 -0.000000247 0.000000051 20 6 -0.000000883 -0.000000137 -0.000000049 21 6 -0.000000115 0.000000025 -0.000000126 22 6 0.000000189 0.000000012 0.000000037 23 6 0.000000774 -0.000000029 0.000000119 24 6 0.000000685 -0.000000011 0.000000127 25 6 0.000000894 0.000000010 0.000000205 26 6 0.000001224 -0.000000022 0.000000289 27 6 0.000001427 0.000000021 0.000000332 28 6 0.000001299 -0.000000041 0.000000357 29 6 0.000000973 -0.000000055 0.000000285 30 6 0.000000779 -0.000000003 0.000000186 31 6 0.000001532 -0.000000066 0.000000327 32 1 -0.000001376 0.000000236 -0.000000665 33 1 -0.000000400 0.000000226 -0.000000477 34 1 -0.000000619 -0.000000202 0.000000235 35 1 -0.000001374 -0.000000450 0.000000474 36 1 -0.000000229 0.000000048 -0.000000113 37 1 0.000000999 -0.000000001 0.000000198 38 1 0.000001346 0.000000000 0.000000250 39 1 0.000001703 -0.000000013 0.000000352 40 1 0.000000872 -0.000000046 0.000000250 41 1 0.000000513 -0.000000028 0.000000141 42 1 -0.000000528 0.000000254 -0.000000544 43 1 -0.000000202 0.000000313 -0.000000569 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001703 RMS 0.000000583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000097 RMS 0.000000016 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 66 DE= -7.73D-12 DEPred=-4.75D-12 R= 1.63D+00 Trust test= 1.63D+00 RLast= 2.52D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 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 --- 0.00065 0.00325 0.00461 0.00559 0.00871 Eigenvalues --- 0.01194 0.01500 0.01530 0.01708 0.01786 Eigenvalues --- 0.01815 0.01873 0.01930 0.02024 0.02063 Eigenvalues --- 0.02064 0.02110 0.02127 0.02132 0.02168 Eigenvalues --- 0.02171 0.02180 0.02201 0.02207 0.02263 Eigenvalues --- 0.02296 0.02336 0.02454 0.02478 0.02495 Eigenvalues --- 0.02524 0.03872 0.04473 0.04881 0.05496 Eigenvalues --- 0.05769 0.06264 0.06520 0.07207 0.07349 Eigenvalues --- 0.07712 0.08345 0.09427 0.11941 0.12729 Eigenvalues --- 0.15043 0.15675 0.15841 0.15935 0.15961 Eigenvalues --- 0.15993 0.16003 0.16006 0.16019 0.16069 Eigenvalues --- 0.16196 0.16676 0.18819 0.20740 0.22034 Eigenvalues --- 0.22680 0.22965 0.23100 0.23315 0.23709 Eigenvalues --- 0.23901 0.24225 0.24334 0.24743 0.24977 Eigenvalues --- 0.25049 0.25120 0.25410 0.25812 0.25960 Eigenvalues --- 0.27349 0.28278 0.31575 0.33103 0.34311 Eigenvalues --- 0.34436 0.34651 0.34970 0.35212 0.35322 Eigenvalues --- 0.35355 0.35379 0.35443 0.35532 0.35712 Eigenvalues --- 0.35827 0.35916 0.36289 0.36982 0.39754 Eigenvalues --- 0.40311 0.40923 0.41363 0.41758 0.42376 Eigenvalues --- 0.43122 0.43886 0.44676 0.45506 0.45663 Eigenvalues --- 0.46249 0.46536 0.46737 0.47166 0.48467 Eigenvalues --- 0.49363 0.50059 0.51507 0.51968 0.52207 Eigenvalues --- 0.53340 0.54169 0.54536 0.55719 0.56890 Eigenvalues --- 0.59846 0.66147 1.26284 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-1.71996932D-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: 0.83893 0.16107 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35230 0.00000 0.00000 0.00000 0.00000 3.35230 R2 3.19339 -0.00000 -0.00000 -0.00000 -0.00000 3.19339 R3 2.54304 -0.00000 0.00000 -0.00000 -0.00000 2.54304 R4 2.58660 0.00000 0.00000 0.00000 0.00000 2.58660 R5 1.82708 0.00000 0.00000 0.00000 0.00000 1.82708 R6 2.66304 0.00000 0.00000 0.00000 0.00000 2.66304 R7 2.56909 -0.00000 -0.00000 -0.00000 -0.00000 2.56909 R8 2.49445 0.00000 0.00000 0.00000 0.00000 2.49445 R9 2.55544 -0.00000 -0.00000 -0.00000 -0.00000 2.55544 R10 2.49580 0.00000 0.00000 0.00000 0.00000 2.49580 R11 2.54688 0.00000 0.00000 0.00000 0.00000 2.54688 R12 2.72366 -0.00000 -0.00000 -0.00000 -0.00000 2.72366 R13 2.53348 -0.00000 0.00000 -0.00000 -0.00000 2.53348 R14 2.53435 0.00000 0.00000 0.00000 0.00000 2.53435 R15 2.19709 -0.00000 -0.00000 -0.00000 -0.00000 2.19709 R16 2.04404 -0.00000 -0.00000 -0.00000 -0.00000 2.04404 R17 2.04140 0.00000 0.00000 0.00000 0.00000 2.04140 R18 2.92738 -0.00000 0.00000 -0.00000 -0.00000 2.92738 R19 2.05601 -0.00000 -0.00000 -0.00000 -0.00000 2.05601 R20 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R21 2.96235 -0.00000 -0.00000 -0.00000 -0.00000 2.96235 R22 2.79145 -0.00000 0.00000 -0.00000 0.00000 2.79145 R23 2.64309 -0.00000 -0.00000 -0.00000 -0.00000 2.64309 R24 2.63805 -0.00000 -0.00000 0.00000 0.00000 2.63805 R25 2.62223 0.00000 0.00000 0.00000 0.00000 2.62223 R26 2.04743 -0.00000 -0.00000 -0.00000 -0.00000 2.04743 R27 2.64128 -0.00000 -0.00000 -0.00000 -0.00000 2.64128 R28 2.60673 -0.00000 -0.00000 -0.00000 -0.00000 2.60673 R29 2.05862 -0.00000 -0.00000 -0.00000 -0.00000 2.05862 R30 2.58296 0.00000 -0.00000 0.00000 0.00000 2.58296 R31 2.61547 0.00000 0.00000 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0.00000 0.00000 0.00000 1.78511 A5 1.91530 -0.00000 -0.00000 -0.00000 -0.00000 1.91530 A6 2.11135 0.00000 0.00000 0.00000 0.00000 2.11135 A7 2.25599 0.00000 0.00000 0.00000 0.00000 2.25599 A8 1.95899 -0.00000 -0.00000 -0.00000 -0.00000 1.95899 A9 2.01127 0.00000 0.00000 0.00000 0.00000 2.01127 A10 2.15100 -0.00000 0.00000 -0.00000 -0.00000 2.15100 A11 2.12089 -0.00000 -0.00000 0.00000 0.00000 2.12089 A12 1.92579 0.00000 0.00000 0.00000 0.00000 1.92579 A13 2.21563 -0.00000 -0.00000 -0.00000 -0.00000 2.21563 A14 2.14177 -0.00000 -0.00000 -0.00000 -0.00000 2.14177 A15 1.96121 0.00000 0.00000 0.00000 0.00000 1.96121 A16 1.87759 -0.00000 0.00000 0.00000 0.00000 1.87759 A17 1.90844 -0.00000 -0.00000 -0.00000 -0.00000 1.90844 A18 1.92025 0.00000 -0.00000 0.00000 0.00000 1.92025 A19 1.88301 -0.00000 -0.00000 -0.00000 -0.00000 1.88301 A20 1.91322 -0.00000 -0.00000 -0.00000 -0.00000 1.91322 A21 1.83668 -0.00000 -0.00000 -0.00000 -0.00000 1.83668 A22 1.95111 -0.00000 -0.00000 -0.00000 -0.00000 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0.00000 0.07438 D59 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D60 -0.05974 -0.00000 0.00000 -0.00000 -0.00000 -0.05974 D61 0.06246 0.00000 -0.00000 0.00000 0.00000 0.06246 D62 -3.13865 -0.00000 0.00000 -0.00000 -0.00000 -3.13865 D63 -3.11027 0.00000 0.00000 0.00000 0.00000 -3.11027 D64 0.09459 -0.00000 -0.00000 0.00000 0.00000 0.09459 D65 0.09164 0.00000 0.00000 0.00000 0.00000 0.09164 D66 -2.98669 0.00000 -0.00000 0.00000 0.00000 -2.98669 D67 -0.04002 -0.00000 -0.00000 -0.00000 -0.00000 -0.04002 D68 3.03529 0.00000 0.00000 -0.00000 -0.00000 3.03529 D69 3.05567 -0.00000 -0.00000 -0.00000 -0.00000 3.05567 D70 -0.04259 0.00000 0.00000 -0.00000 -0.00000 -0.04259 D71 0.07943 0.00000 -0.00000 0.00000 -0.00000 0.07943 D72 -3.11919 0.00000 -0.00000 0.00000 -0.00000 -3.11919 D73 -3.07156 0.00000 -0.00000 -0.00000 -0.00000 -3.07156 D74 0.01300 0.00000 -0.00000 -0.00000 -0.00000 0.01300 D75 0.00590 -0.00000 0.00000 0.00000 0.00000 0.00590 D76 3.13674 -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 0.000007 0.000006 NO RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-2.039009D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188309 5.347829 7.722857 2 9 0 -0.344096 7.422907 1.453283 3 9 0 2.950012 10.166725 4.809991 4 8 0 2.719524 5.927454 5.037974 5 1 0 1.771464 5.742807 4.994543 6 7 0 5.179231 6.080576 1.628699 7 7 0 4.919258 8.144665 2.520671 8 7 0 4.750544 7.192482 3.465949 9 7 0 1.879734 7.719599 8.749509 10 7 0 -0.096607 9.160462 15.950380 11 6 0 5.173795 7.427115 1.441487 12 6 0 4.904919 5.972065 2.915322 13 6 0 4.413375 7.545206 4.822136 14 6 0 2.912828 7.320034 5.134174 15 6 0 2.012012 8.104089 4.118703 16 6 0 1.196085 7.402881 3.224928 17 6 0 0.435482 8.112363 2.306438 18 6 0 0.408441 9.509769 2.296063 19 6 0 1.248408 10.183506 3.158237 20 6 0 2.047289 9.496760 4.029116 21 6 0 2.560827 7.839703 6.471363 22 6 0 2.201595 7.117191 7.595872 23 6 0 1.753339 5.496161 9.349035 24 6 0 1.635891 6.839037 9.731222 25 6 0 1.266571 7.314691 11.074062 26 6 0 1.078590 6.427624 12.143050 27 6 0 0.727838 6.898030 13.398751 28 6 0 0.560138 8.274456 13.603996 29 6 0 0.748100 9.170787 12.542197 30 6 0 1.098260 8.689875 11.291060 31 6 0 0.198001 8.763484 14.898065 32 1 0 5.368845 7.893627 0.485289 33 1 0 4.809615 5.058637 3.484118 34 1 0 1.179776 6.320361 3.182978 35 1 0 -0.313668 10.013220 1.654319 36 1 0 2.573270 8.916985 6.600304 37 1 0 1.594800 4.613722 9.953841 38 1 0 1.209379 5.359457 12.007200 39 1 0 0.584668 6.206685 14.221908 40 1 0 0.618321 10.235442 12.703555 41 1 0 1.245121 9.375147 10.463882 42 1 0 4.669887 8.593165 4.962550 43 1 0 4.995829 6.929218 5.511919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072947 0.000000 3 F 5.682142 5.444922 0.000000 4 O 2.797633 4.946934 4.251649 0.000000 5 H 2.788094 4.454082 4.581930 0.966850 0.000000 6 N 6.827979 5.686805 5.637964 4.206752 4.801653 7 N 6.507159 5.418777 3.634232 4.011442 4.668787 8 N 5.299911 5.482634 3.727530 2.862970 3.648709 9 N 2.602791 7.633371 4.759593 4.206248 4.244903 10 N 9.351425 14.602950 11.593218 11.724485 11.627572 11 C 7.258937 5.517905 4.878267 4.605122 5.199707 12 C 5.557161 5.638675 5.000660 3.046899 3.767527 13 C 4.265392 5.830751 3.002322 2.352199 3.202821 14 C 3.334037 4.916004 2.865331 1.409220 1.951885 15 C 4.540702 3.622115 2.369006 2.466450 2.529943 16 C 5.043721 2.347612 3.636965 2.790142 2.493681 17 C 6.328715 1.345721 4.100126 4.177554 3.824336 18 C 7.066807 2.373096 3.634695 5.068744 4.830076 19 C 6.715872 3.614394 2.371503 4.879710 4.833778 20 C 5.556729 4.080994 1.368768 3.769568 3.885910 21 C 2.813262 5.813210 2.885594 2.395096 2.683480 22 C 1.773963 6.656231 4.197727 2.868200 2.973359 23 C 1.689869 8.393717 6.621867 4.439006 4.361510 24 C 2.561718 8.531444 6.084319 4.902227 4.863768 25 C 3.993585 9.755273 7.085665 6.361593 6.299706 26 C 4.683540 10.829854 8.441377 7.309237 7.214583 27 C 6.062332 12.004947 9.454587 8.649360 8.547188 28 C 6.767856 12.214033 9.307346 9.140465 9.055343 29 C 6.317851 11.278829 8.101068 8.409464 8.352568 30 C 5.008947 10.023345 6.900313 7.025706 6.984593 31 C 8.192169 13.522321 10.550445 10.565157 10.472823 32 H 8.305377 5.813457 5.451676 5.622426 6.156342 33 H 4.992172 6.022856 5.595411 2.745503 3.461189 34 H 4.751154 2.555315 4.536013 2.442583 1.991339 35 H 8.053130 2.598281 4.542404 6.110880 5.808726 36 H 3.761275 6.102058 2.215627 3.376323 3.646473 37 H 2.422489 9.160258 7.689709 5.211204 5.089271 38 H 4.394773 10.865370 8.828331 7.153549 7.045584 39 H 6.748849 12.859999 10.481457 9.432933 9.314931 40 H 7.152690 11.636375 8.231030 9.040738 8.996799 41 H 4.962067 9.355627 5.958165 6.595524 6.586699 42 H 4.930490 6.230930 2.336094 3.303880 4.065271 43 H 3.907839 6.725403 3.893523 2.531742 3.474447 6 7 8 9 10 6 N 0.000000 7 N 2.263551 0.000000 8 N 2.189885 1.352283 0.000000 9 N 8.017419 6.943905 6.036175 0.000000 10 N 15.570186 14.371772 13.536204 7.604903 0.000000 11 C 1.359502 1.320721 2.081500 8.021444 15.533499 12 C 1.320008 2.208199 1.347753 6.800247 14.321099 13 C 3.595791 2.431462 1.441298 4.676966 12.115560 14 C 4.354445 3.396495 2.485245 3.781214 11.376914 15 C 4.508437 3.317745 2.959168 4.648623 12.064442 16 C 4.490199 3.861119 3.568829 5.575723 12.911130 17 C 5.204866 4.489007 4.561842 6.614626 13.694479 18 C 5.913135 4.718202 5.058884 6.856849 13.668118 19 C 5.884291 4.247176 4.615828 6.142616 12.903278 20 C 5.219327 3.514509 3.596448 5.046631 12.117174 21 C 5.779442 4.611200 3.774422 2.380812 9.932680 22 C 6.748929 5.847997 4.853769 1.340659 8.902499 23 C 8.466515 7.978984 6.816997 2.306314 7.773491 24 C 8.875889 8.029771 7.005686 1.341122 6.860647 25 C 10.297904 9.337638 8.368774 2.437922 5.389211 26 C 11.291027 10.501864 9.453060 3.718488 4.831692 27 C 12.610205 11.724109 10.720514 4.859763 3.508435 28 C 13.021400 11.910452 11.023164 5.061150 2.592651 29 C 12.177387 10.903323 10.114915 4.215569 3.511318 30 C 10.808514 9.582119 8.764343 2.830480 4.833055 31 C 14.425211 13.261715 12.405118 6.459308 1.162649 32 H 2.151857 2.099506 3.123817 8.972263 16.451293 33 H 2.150246 3.234783 2.134740 6.587052 14.010841 34 H 4.297548 4.213130 3.686604 5.782221 13.141609 35 H 6.755611 5.623662 6.073286 7.772607 14.323116 36 H 6.289126 4.769019 4.187912 2.556131 9.726841 37 H 9.181928 8.875336 7.661688 3.343363 7.713118 38 H 11.135215 10.560057 9.426175 4.078259 5.630445 39 H 13.405776 12.627881 11.576570 5.823509 3.489492 40 H 12.677431 11.249913 10.567319 4.853361 3.494077 41 H 10.217234 8.837872 8.125459 2.466303 5.652254 42 H 4.205603 2.495218 2.051398 4.784259 11.990567 43 H 3.979099 3.229666 2.077370 4.562536 11.826784 11 12 13 14 15 11 C 0.000000 12 C 2.088457 0.000000 13 C 3.467127 2.520382 0.000000 14 C 4.331209 3.272423 1.549100 0.000000 15 C 4.197934 3.789797 2.563925 1.567608 0.000000 16 C 4.359292 3.987297 3.594758 2.568909 1.398665 17 C 4.865111 4.992742 4.740678 3.842020 2.402044 18 C 5.270326 5.754749 5.126407 4.372845 2.805244 19 C 5.094466 5.582590 4.443670 3.856694 2.414448 20 C 4.555688 4.672265 3.167934 2.590067 1.395995 21 C 5.683087 4.650619 2.497721 1.477170 2.430248 22 C 6.841526 5.525109 3.573343 2.570400 3.619477 23 C 8.829350 7.179945 5.636240 4.736664 5.850177 24 C 9.032293 7.608856 5.684384 4.795287 5.765605 25 C 10.395457 9.033563 7.003006 6.163802 7.039591 26 C 11.501875 9.999965 8.121919 7.299669 8.250573 27 C 12.768031 11.322884 9.357369 8.558943 9.445791 28 C 13.035736 11.765452 9.617708 8.842169 9.597278 29 C 12.076958 10.963014 8.699200 7.936632 8.584320 30 C 10.733994 9.593233 7.358480 6.563258 7.254019 31 C 14.409160 13.173201 10.989901 10.236571 10.950803 32 H 1.081662 3.132520 4.454498 5.288966 4.951194 33 H 3.148755 1.080261 2.851372 3.381479 4.183785 34 H 4.495540 3.750952 3.826650 2.794635 2.179423 35 H 6.070048 6.719725 6.202507 5.456457 3.889313 36 H 5.966224 5.261961 2.903385 2.194330 2.670983 37 H 9.653215 7.895741 6.547699 5.682474 6.812163 38 H 11.472841 9.833338 8.165062 7.347386 8.390805 39 H 13.634100 12.106135 10.237497 9.447051 10.378449 40 H 12.468890 11.504817 9.151862 8.429703 8.954592 41 H 10.031596 9.052947 6.724271 5.950674 6.516518 42 H 3.743191 3.334149 1.087995 2.176597 2.831179 43 H 4.104631 2.768885 1.092930 2.152747 3.496361 16 17 18 19 20 16 C 0.000000 17 C 1.387625 0.000000 18 C 2.433546 1.397706 0.000000 19 C 2.781916 2.382445 1.379424 0.000000 20 C 2.399083 2.735342 2.385260 1.366844 0.000000 21 C 3.548616 4.683805 4.985480 4.265285 2.995685 22 C 4.494199 5.664595 6.085048 5.477541 4.290444 23 C 6.438230 7.627544 8.225705 7.781525 6.662788 24 C 6.545473 7.628221 7.995063 7.385103 6.304503 25 C 7.849946 8.842975 9.088896 8.419662 7.416347 26 C 8.972059 10.000543 10.339820 9.739730 8.728912 27 C 10.197098 11.162414 11.410210 10.767240 9.812462 28 C 10.434995 11.299408 11.376219 10.641055 9.766471 29 C 9.494086 10.295083 10.257365 9.451698 8.617812 30 C 8.168746 9.027525 9.058590 8.270204 7.368008 31 C 11.794471 12.610687 12.625834 11.871957 11.049507 32 H 5.015813 5.263316 5.522356 5.419059 5.114829 33 H 4.315120 5.463077 6.371372 6.249214 5.255892 34 H 1.083455 2.129217 3.399102 3.863833 3.399712 35 H 3.400005 2.144701 1.089376 2.175051 3.388291 36 H 3.947444 4.863623 4.854314 3.899635 2.687713 37 H 7.294975 8.489245 9.166258 8.793333 7.690980 38 H 9.016876 10.113465 10.591165 10.078547 9.026028 39 H 11.078731 12.067820 12.376074 11.775418 10.810035 40 H 9.909671 10.613243 10.434871 9.566232 8.822329 41 H 7.502979 8.294217 8.211664 7.350231 6.485713 42 H 4.062439 5.021582 5.109818 4.182254 2.926739 43 H 4.460128 5.698395 6.168071 5.493029 4.181491 21 22 23 24 25 21 C 0.000000 22 C 1.384049 0.000000 23 C 3.798056 2.429456 0.000000 24 C 3.533203 2.226457 1.401135 0.000000 25 C 4.809946 3.607087 2.553373 1.471687 0.000000 26 C 6.029845 4.734287 3.021495 2.509334 1.401771 27 C 7.227400 5.991110 4.406483 3.778731 2.422400 28 C 7.420662 6.334918 5.219898 4.268026 2.796562 29 C 6.474009 5.549416 4.970881 3.758564 2.422668 30 C 5.107972 4.164744 3.794786 2.479463 1.402336 31 C 8.800320 7.748980 6.624667 5.698007 4.226564 32 H 6.612181 7.822705 9.868420 10.026683 11.370397 33 H 4.659936 5.286392 6.627934 7.229707 8.674687 34 H 3.876748 4.599206 6.247283 6.584571 7.953957 35 H 6.015879 7.072170 9.158875 8.894525 9.925259 36 H 1.085042 2.090109 4.464286 3.872879 4.928419 37 H 4.844359 3.492217 1.081491 2.236801 2.942425 38 H 6.214783 4.851178 2.716692 2.747934 2.167247 39 H 8.163511 6.880975 5.061178 4.655233 3.406113 40 H 6.953641 6.190207 5.916237 4.626638 3.406796 41 H 4.475364 3.773419 4.067887 2.668585 2.149013 42 H 2.700436 3.899404 6.110560 5.917967 7.111092 43 H 2.771055 3.490836 5.224065 5.394426 6.707711 26 27 28 29 30 26 C 0.000000 27 C 1.386035 0.000000 28 C 2.411211 1.401712 0.000000 29 C 2.791680 2.428892 1.402197 0.000000 30 C 2.417447 2.791108 2.410772 1.385363 0.000000 31 C 3.717766 2.451242 1.430003 2.453288 3.718383 32 H 12.508351 13.758185 13.977451 12.975031 11.646312 33 H 9.527423 10.878613 11.437284 10.744974 9.375947 34 H 8.961286 10.242069 10.620737 9.793173 8.447617 35 H 11.171766 12.195115 12.107089 10.971915 9.829118 36 H 6.257237 7.328075 7.315548 6.221073 4.922441 37 H 2.889525 4.223399 5.272109 5.308797 4.318533 38 H 1.084686 2.129673 3.386516 3.876240 3.408356 39 H 2.148121 1.084455 2.158262 3.410871 3.875549 40 H 3.876273 3.410808 2.158622 1.084606 2.148084 41 H 3.396355 3.875196 3.397210 2.146668 1.084153 42 H 8.315441 9.464815 9.574246 8.553660 7.267455 43 H 7.718047 8.967655 9.325595 8.514260 7.189535 31 32 33 34 35 31 C 0.000000 32 H 15.336961 0.000000 33 H 12.855779 4.164478 0.000000 34 H 12.007331 5.225034 3.854655 0.000000 35 H 13.312417 6.176590 7.358266 4.266659 0.000000 36 H 8.632398 6.801169 5.440469 4.512471 5.830858 37 H 6.604311 10.707691 7.238114 6.994959 10.083595 38 H 4.579016 12.509100 9.257165 8.876436 11.452481 39 H 2.672812 14.643388 11.596048 11.055544 13.162105 40 H 2.675669 13.316816 11.373842 10.309437 11.090699 41 H 4.597017 10.898271 8.947345 7.896047 8.969134 42 H 10.896845 4.585167 3.833820 4.529171 6.147908 43 H 10.699692 5.131884 2.765091 4.511866 7.251407 36 37 38 39 40 36 H 0.000000 37 H 5.542715 0.000000 38 H 6.614433 2.218322 0.000000 39 H 8.330013 4.666293 2.452140 0.000000 40 H 6.542922 6.333891 4.960796 4.305510 0.000000 41 H 4.111098 4.801415 4.302194 4.959648 2.479742 42 H 2.680094 7.085557 8.488761 10.398077 8.890187 43 H 3.317317 6.054683 7.680496 9.790010 9.045071 41 42 43 41 H 0.000000 42 H 6.527264 0.000000 43 H 6.676250 1.782348 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): 0.3150512 0.0583377 0.0552083 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 2801.3843747047 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-83015.chk" B after Tr= -0.000002 0.000001 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37192323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1768. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3468 1169. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1768. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2174 1842. Error on total polarization charges = 0.00821 SCF Done: E(RAPF) = -1753.54017657 A.U. after 1 cycles NFock= 1 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 0.000000456 0.000000040 0.000000049 2 9 -0.000001123 -0.000000456 0.000000522 3 9 -0.000000779 0.000000034 -0.000000241 4 8 -0.000000197 0.000000011 -0.000000078 5 1 -0.000000150 -0.000000086 0.000000128 6 7 -0.000000912 0.000000227 -0.000000568 7 7 -0.000000987 0.000000247 -0.000000603 8 7 -0.000000661 0.000000226 -0.000000553 9 7 0.000000357 -0.000000014 0.000000038 10 7 0.000001680 -0.000000059 0.000000448 11 6 -0.000001124 0.000000262 -0.000000613 12 6 -0.000000629 0.000000223 -0.000000514 13 6 -0.000000423 0.000000240 -0.000000463 14 6 -0.000000354 0.000000026 -0.000000109 15 6 -0.000000624 -0.000000066 0.000000027 16 6 -0.000000751 -0.000000229 0.000000203 17 6 -0.000001044 -0.000000355 0.000000336 18 6 -0.000001212 -0.000000354 0.000000289 19 6 -0.000001075 -0.000000127 0.000000152 20 6 -0.000000800 -0.000000093 0.000000002 21 6 -0.000000135 0.000000037 -0.000000065 22 6 0.000000216 0.000000037 -0.000000016 23 6 0.000000779 0.000000012 0.000000132 24 6 0.000000673 0.000000020 0.000000132 25 6 0.000000903 -0.000000012 0.000000191 26 6 0.000001199 -0.000000011 0.000000246 27 6 0.000001395 0.000000009 0.000000312 28 6 0.000001301 -0.000000014 0.000000339 29 6 0.000001007 -0.000000056 0.000000291 30 6 0.000000809 -0.000000013 0.000000215 31 6 0.000001538 -0.000000071 0.000000308 32 1 -0.000001376 0.000000240 -0.000000680 33 1 -0.000000397 0.000000252 -0.000000493 34 1 -0.000000619 -0.000000216 0.000000238 35 1 -0.000001403 -0.000000429 0.000000446 36 1 -0.000000232 0.000000030 -0.000000121 37 1 0.000001008 0.000000005 0.000000194 38 1 0.000001315 0.000000005 0.000000245 39 1 0.000001672 -0.000000020 0.000000350 40 1 0.000000901 -0.000000058 0.000000256 41 1 0.000000541 -0.000000026 0.000000153 42 1 -0.000000533 0.000000260 -0.000000551 43 1 -0.000000210 0.000000321 -0.000000575 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001680 RMS 0.000000582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000177 RMS 0.000000037 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 67 Trust test= 0.00D+00 RLast= 4.27D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 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 --- 0.00063 0.00339 0.00461 0.00558 0.00877 Eigenvalues --- 0.01193 0.01497 0.01530 0.01706 0.01786 Eigenvalues --- 0.01816 0.01836 0.01919 0.02023 0.02063 Eigenvalues --- 0.02064 0.02107 0.02127 0.02132 0.02165 Eigenvalues --- 0.02171 0.02175 0.02201 0.02208 0.02228 Eigenvalues --- 0.02297 0.02337 0.02457 0.02478 0.02492 Eigenvalues --- 0.02525 0.03870 0.04503 0.04888 0.05494 Eigenvalues --- 0.05772 0.06247 0.06522 0.07126 0.07347 Eigenvalues --- 0.07717 0.08347 0.09448 0.11866 0.12698 Eigenvalues --- 0.14992 0.15681 0.15853 0.15936 0.15959 Eigenvalues --- 0.15993 0.16003 0.16006 0.16021 0.16069 Eigenvalues --- 0.16184 0.16617 0.18785 0.20673 0.22033 Eigenvalues --- 0.22674 0.22961 0.23100 0.23345 0.23714 Eigenvalues --- 0.23903 0.24239 0.24340 0.24759 0.24972 Eigenvalues --- 0.25051 0.25134 0.25415 0.25819 0.25970 Eigenvalues --- 0.27370 0.28281 0.31597 0.33113 0.34314 Eigenvalues --- 0.34447 0.34640 0.34970 0.35213 0.35322 Eigenvalues --- 0.35355 0.35377 0.35444 0.35533 0.35708 Eigenvalues --- 0.35828 0.35918 0.36289 0.37017 0.39766 Eigenvalues --- 0.40328 0.40830 0.41311 0.41706 0.42374 Eigenvalues --- 0.43125 0.43983 0.44735 0.45513 0.45667 Eigenvalues --- 0.46239 0.46535 0.46744 0.47154 0.48504 Eigenvalues --- 0.49361 0.49991 0.51516 0.51934 0.52169 Eigenvalues --- 0.53341 0.54157 0.54553 0.55729 0.56893 Eigenvalues --- 0.59855 0.66184 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-4.11092710D-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: 0.09988 0.90012 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35230 -0.00000 -0.00000 0.00000 0.00000 3.35230 R2 3.19339 -0.00000 0.00000 -0.00000 0.00000 3.19339 R3 2.54304 0.00000 0.00000 -0.00000 -0.00000 2.54304 R4 2.58660 -0.00000 -0.00000 0.00000 0.00000 2.58660 R5 1.82708 -0.00000 -0.00000 0.00000 0.00000 1.82708 R6 2.66304 0.00000 -0.00000 0.00000 0.00000 2.66304 R7 2.56909 0.00000 0.00000 -0.00000 -0.00000 2.56909 R8 2.49445 -0.00000 -0.00000 0.00000 0.00000 2.49445 R9 2.55544 0.00000 0.00000 -0.00000 -0.00000 2.55544 R10 2.49580 -0.00000 -0.00000 0.00000 0.00000 2.49580 R11 2.54688 -0.00000 -0.00000 0.00000 0.00000 2.54688 R12 2.72366 -0.00000 0.00000 -0.00000 -0.00000 2.72366 R13 2.53348 -0.00000 0.00000 -0.00000 -0.00000 2.53348 R14 2.53435 0.00000 -0.00000 0.00000 0.00000 2.53435 R15 2.19709 0.00000 0.00000 -0.00000 0.00000 2.19709 R16 2.04404 0.00000 0.00000 -0.00000 -0.00000 2.04404 R17 2.04140 -0.00000 -0.00000 0.00000 0.00000 2.04140 R18 2.92738 0.00000 0.00000 -0.00000 -0.00000 2.92738 R19 2.05601 -0.00000 0.00000 -0.00000 -0.00000 2.05601 R20 2.06534 -0.00000 -0.00000 0.00000 0.00000 2.06534 R21 2.96235 0.00000 0.00000 -0.00000 -0.00000 2.96235 R22 2.79145 -0.00000 -0.00000 0.00000 -0.00000 2.79145 R23 2.64309 0.00000 0.00000 -0.00000 -0.00000 2.64309 R24 2.63805 0.00000 -0.00000 0.00000 -0.00000 2.63805 R25 2.62223 -0.00000 -0.00000 0.00000 0.00000 2.62223 R26 2.04743 0.00000 0.00000 -0.00000 -0.00000 2.04743 R27 2.64128 0.00000 0.00000 -0.00000 -0.00000 2.64128 R28 2.60673 0.00000 0.00000 -0.00000 -0.00000 2.60673 R29 2.05862 0.00000 0.00000 -0.00000 -0.00000 2.05862 R30 2.58296 0.00000 -0.00000 0.00000 -0.00000 2.58296 R31 2.61547 -0.00000 -0.00000 0.00000 0.00000 2.61547 R32 2.05043 -0.00000 -0.00000 0.00000 0.00000 2.05043 R33 2.64776 -0.00000 -0.00000 0.00000 0.00000 2.64776 R34 2.04372 -0.00000 -0.00000 0.00000 0.00000 2.04372 R35 2.78109 -0.00000 -0.00000 0.00000 0.00000 2.78109 R36 2.64896 -0.00000 -0.00000 0.00000 0.00000 2.64896 R37 2.65003 -0.00000 -0.00000 0.00000 0.00000 2.65003 R38 2.61923 -0.00000 -0.00000 -0.00000 -0.00000 2.61923 R39 2.04976 0.00000 -0.00000 0.00000 0.00000 2.04976 R40 2.64885 -0.00000 0.00000 -0.00000 -0.00000 2.64885 R41 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 R42 2.64977 -0.00000 0.00000 -0.00000 -0.00000 2.64977 R43 2.70231 -0.00000 0.00000 -0.00000 -0.00000 2.70231 R44 2.61796 -0.00000 -0.00000 0.00000 -0.00000 2.61796 R45 2.04961 -0.00000 -0.00000 0.00000 -0.00000 2.04961 R46 2.04875 -0.00000 -0.00000 0.00000 0.00000 2.04875 A1 1.55406 -0.00000 -0.00000 0.00000 0.00000 1.55406 A2 1.90318 -0.00000 -0.00000 0.00000 0.00000 1.90318 A3 1.78730 0.00000 0.00000 -0.00000 -0.00000 1.78730 A4 1.78511 -0.00000 -0.00000 0.00000 0.00000 1.78511 A5 1.91530 0.00000 0.00000 -0.00000 -0.00000 1.91530 A6 2.11135 -0.00000 -0.00000 0.00000 0.00000 2.11135 A7 2.25599 -0.00000 -0.00000 0.00000 0.00000 2.25599 A8 1.95899 -0.00000 0.00000 -0.00000 0.00000 1.95899 A9 2.01127 -0.00000 -0.00000 0.00000 -0.00000 2.01127 A10 2.15100 0.00000 0.00000 -0.00000 0.00000 2.15100 A11 2.12089 0.00000 -0.00000 0.00000 -0.00000 2.12089 A12 1.92579 -0.00000 -0.00000 0.00000 0.00000 1.92579 A13 2.21563 0.00000 0.00000 -0.00000 -0.00000 2.21563 A14 2.14177 0.00000 0.00000 -0.00000 -0.00000 2.14177 A15 1.96121 0.00000 -0.00000 0.00000 0.00000 1.96121 A16 1.87759 -0.00000 -0.00000 0.00000 0.00000 1.87759 A17 1.90844 -0.00000 0.00000 -0.00000 -0.00000 1.90844 A18 1.92025 -0.00000 -0.00000 0.00000 0.00000 1.92025 A19 1.88301 0.00000 0.00000 -0.00000 -0.00000 1.88301 A20 1.91322 0.00000 0.00000 -0.00000 -0.00000 1.91322 A21 1.83668 0.00000 0.00000 -0.00000 -0.00000 1.83668 A22 1.95111 -0.00000 0.00000 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0.00000 0.00000 -0.00000 0.00000 -0.00463 D95 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D96 3.14135 0.00000 0.00000 -0.00000 -0.00000 3.14135 D97 3.13866 0.00000 0.00000 -0.00000 0.00000 3.13866 D98 -0.00215 0.00000 0.00000 -0.00000 0.00000 -0.00215 D99 0.00130 0.00000 -0.00000 -0.00000 -0.00000 0.00130 D100 -3.14099 0.00000 0.00000 -0.00000 -0.00000 -3.14099 D101 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D102 -0.00018 0.00000 0.00000 -0.00000 -0.00000 -0.00018 D103 0.00045 -0.00000 -0.00000 0.00000 -0.00000 0.00045 D104 3.14091 -0.00000 0.00000 -0.00000 -0.00000 3.14091 D105 -3.14043 -0.00000 -0.00000 0.00000 0.00000 -3.14043 D106 0.00003 0.00000 -0.00000 0.00000 -0.00000 0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000006 0.000006 NO RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-1.132062D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188309 5.347829 7.722857 2 9 0 -0.344096 7.422906 1.453283 3 9 0 2.950011 10.166725 4.809991 4 8 0 2.719524 5.927454 5.037974 5 1 0 1.771464 5.742806 4.994543 6 7 0 5.179231 6.080577 1.628699 7 7 0 4.919258 8.144665 2.520671 8 7 0 4.750544 7.192482 3.465949 9 7 0 1.879734 7.719599 8.749509 10 7 0 -0.096607 9.160462 15.950380 11 6 0 5.173795 7.427115 1.441487 12 6 0 4.904919 5.972066 2.915322 13 6 0 4.413375 7.545207 4.822136 14 6 0 2.912828 7.320034 5.134174 15 6 0 2.012012 8.104089 4.118703 16 6 0 1.196085 7.402881 3.224928 17 6 0 0.435482 8.112363 2.306438 18 6 0 0.408441 9.509769 2.296063 19 6 0 1.248407 10.183506 3.158237 20 6 0 2.047289 9.496760 4.029116 21 6 0 2.560827 7.839703 6.471362 22 6 0 2.201595 7.117191 7.595872 23 6 0 1.753339 5.496161 9.349035 24 6 0 1.635891 6.839037 9.731223 25 6 0 1.266571 7.314691 11.074062 26 6 0 1.078588 6.427624 12.143050 27 6 0 0.727836 6.898030 13.398751 28 6 0 0.560138 8.274456 13.603996 29 6 0 0.748102 9.170787 12.542197 30 6 0 1.098262 8.689875 11.291060 31 6 0 0.198001 8.763484 14.898065 32 1 0 5.368845 7.893627 0.485289 33 1 0 4.809615 5.058637 3.484118 34 1 0 1.179776 6.320361 3.182978 35 1 0 -0.313668 10.013219 1.654319 36 1 0 2.573269 8.916985 6.600304 37 1 0 1.594801 4.613722 9.953841 38 1 0 1.209376 5.359456 12.007199 39 1 0 0.584664 6.206684 14.221907 40 1 0 0.618324 10.235443 12.703556 41 1 0 1.245124 9.375147 10.463883 42 1 0 4.669887 8.593166 4.962550 43 1 0 4.995829 6.929219 5.511920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072947 0.000000 3 F 5.682142 5.444922 0.000000 4 O 2.797633 4.946934 4.251649 0.000000 5 H 2.788094 4.454082 4.581930 0.966850 0.000000 6 N 6.827979 5.686805 5.637965 4.206751 4.801653 7 N 6.507159 5.418777 3.634232 4.011442 4.668787 8 N 5.299911 5.482634 3.727530 2.862970 3.648709 9 N 2.602791 7.633371 4.759593 4.206248 4.244903 10 N 9.351425 14.602951 11.593218 11.724485 11.627572 11 C 7.258937 5.517905 4.878267 4.605121 5.199707 12 C 5.557161 5.638675 5.000660 3.046899 3.767527 13 C 4.265392 5.830751 3.002322 2.352199 3.202821 14 C 3.334037 4.916004 2.865331 1.409220 1.951885 15 C 4.540702 3.622115 2.369006 2.466450 2.529943 16 C 5.043721 2.347612 3.636965 2.790142 2.493681 17 C 6.328716 1.345721 4.100126 4.177554 3.824336 18 C 7.066808 2.373096 3.634695 5.068744 4.830076 19 C 6.715872 3.614394 2.371503 4.879710 4.833779 20 C 5.556729 4.080994 1.368768 3.769568 3.885910 21 C 2.813262 5.813210 2.885594 2.395096 2.683480 22 C 1.773963 6.656231 4.197727 2.868200 2.973359 23 C 1.689869 8.393717 6.621867 4.439006 4.361510 24 C 2.561718 8.531444 6.084319 4.902227 4.863768 25 C 3.993585 9.755273 7.085665 6.361593 6.299706 26 C 4.683540 10.829854 8.441377 7.309237 7.214583 27 C 6.062332 12.004946 9.454587 8.649360 8.547188 28 C 6.767856 12.214033 9.307346 9.140465 9.055343 29 C 6.317851 11.278830 8.101068 8.409464 8.352569 30 C 5.008947 10.023346 6.900313 7.025706 6.984593 31 C 8.192169 13.522322 10.550445 10.565157 10.472823 32 H 8.305376 5.813457 5.451676 5.622426 6.156342 33 H 4.992172 6.022856 5.595411 2.745503 3.461189 34 H 4.751154 2.555315 4.536013 2.442583 1.991339 35 H 8.053131 2.598281 4.542404 6.110880 5.808726 36 H 3.761275 6.102058 2.215627 3.376323 3.646473 37 H 2.422489 9.160258 7.689709 5.211204 5.089271 38 H 4.394773 10.865369 8.828332 7.153549 7.045583 39 H 6.748849 12.859998 10.481457 9.432933 9.314930 40 H 7.152690 11.636376 8.231030 9.040738 8.996799 41 H 4.962067 9.355628 5.958165 6.595524 6.586700 42 H 4.930490 6.230930 2.336094 3.303880 4.065271 43 H 3.907839 6.725403 3.893523 2.531742 3.474447 6 7 8 9 10 6 N 0.000000 7 N 2.263551 0.000000 8 N 2.189885 1.352282 0.000000 9 N 8.017419 6.943905 6.036175 0.000000 10 N 15.570186 14.371772 13.536204 7.604903 0.000000 11 C 1.359502 1.320721 2.081500 8.021444 15.533499 12 C 1.320008 2.208199 1.347753 6.800247 14.321099 13 C 3.595791 2.431462 1.441298 4.676966 12.115560 14 C 4.354445 3.396495 2.485245 3.781214 11.376914 15 C 4.508437 3.317746 2.959168 4.648623 12.064442 16 C 4.490199 3.861119 3.568829 5.575723 12.911130 17 C 5.204866 4.489007 4.561842 6.614627 13.694480 18 C 5.913135 4.718202 5.058884 6.856849 13.668119 19 C 5.884291 4.247176 4.615828 6.142616 12.903278 20 C 5.219327 3.514509 3.596448 5.046631 12.117174 21 C 5.779443 4.611200 3.774422 2.380812 9.932680 22 C 6.748929 5.847997 4.853769 1.340659 8.902499 23 C 8.466515 7.978984 6.816997 2.306314 7.773491 24 C 8.875889 8.029771 7.005686 1.341122 6.860647 25 C 10.297904 9.337638 8.368774 2.437923 5.389211 26 C 11.291027 10.501864 9.453060 3.718488 4.831692 27 C 12.610205 11.724109 10.720514 4.859763 3.508435 28 C 13.021400 11.910452 11.023164 5.061150 2.592651 29 C 12.177386 10.903323 10.114915 4.215569 3.511317 30 C 10.808514 9.582119 8.764343 2.830480 4.833055 31 C 14.425211 13.261715 12.405118 6.459308 1.162649 32 H 2.151857 2.099506 3.123817 8.972263 16.451293 33 H 2.150246 3.234783 2.134740 6.587052 14.010841 34 H 4.297548 4.213130 3.686604 5.782221 13.141609 35 H 6.755611 5.623662 6.073286 7.772608 14.323117 36 H 6.289126 4.769019 4.187912 2.556131 9.726841 37 H 9.181927 8.875336 7.661688 3.343363 7.713118 38 H 11.135215 10.560058 9.426176 4.078259 5.630445 39 H 13.405776 12.627882 11.576570 5.823509 3.489492 40 H 12.677430 11.249912 10.567318 4.853361 3.494077 41 H 10.217234 8.837871 8.125458 2.466303 5.652254 42 H 4.205603 2.495218 2.051398 4.784259 11.990567 43 H 3.979099 3.229666 2.077370 4.562536 11.826783 11 12 13 14 15 11 C 0.000000 12 C 2.088457 0.000000 13 C 3.467127 2.520382 0.000000 14 C 4.331209 3.272423 1.549100 0.000000 15 C 4.197934 3.789797 2.563925 1.567608 0.000000 16 C 4.359292 3.987298 3.594758 2.568909 1.398665 17 C 4.865111 4.992742 4.740678 3.842020 2.402044 18 C 5.270326 5.754749 5.126407 4.372845 2.805244 19 C 5.094466 5.582590 4.443670 3.856694 2.414448 20 C 4.555688 4.672265 3.167934 2.590067 1.395995 21 C 5.683087 4.650619 2.497721 1.477170 2.430248 22 C 6.841526 5.525109 3.573343 2.570400 3.619477 23 C 8.829350 7.179945 5.636240 4.736664 5.850178 24 C 9.032293 7.608855 5.684384 4.795287 5.765605 25 C 10.395457 9.033563 7.003006 6.163802 7.039592 26 C 11.501876 9.999965 8.121920 7.299669 8.250573 27 C 12.768032 11.322884 9.357369 8.558943 9.445791 28 C 13.035736 11.765452 9.617708 8.842169 9.597278 29 C 12.076957 10.963013 8.699200 7.936632 8.584321 30 C 10.733994 9.593233 7.358480 6.563258 7.254019 31 C 14.409160 13.173201 10.989901 10.236571 10.950803 32 H 1.081662 3.132520 4.454498 5.288966 4.951194 33 H 3.148755 1.080261 2.851372 3.381479 4.183785 34 H 4.495540 3.750952 3.826650 2.794635 2.179423 35 H 6.070048 6.719725 6.202507 5.456457 3.889313 36 H 5.966224 5.261961 2.903385 2.194330 2.670983 37 H 9.653214 7.895741 6.547699 5.682474 6.812163 38 H 11.472841 9.833339 8.165062 7.347386 8.390804 39 H 13.634101 12.106135 10.237498 9.447051 10.378449 40 H 12.468889 11.504816 9.151861 8.429703 8.954592 41 H 10.031595 9.052946 6.724270 5.950674 6.516519 42 H 3.743191 3.334149 1.087995 2.176597 2.831179 43 H 4.104631 2.768885 1.092930 2.152747 3.496361 16 17 18 19 20 16 C 0.000000 17 C 1.387625 0.000000 18 C 2.433546 1.397706 0.000000 19 C 2.781916 2.382444 1.379424 0.000000 20 C 2.399083 2.735342 2.385260 1.366844 0.000000 21 C 3.548616 4.683805 4.985480 4.265285 2.995685 22 C 4.494199 5.664595 6.085048 5.477541 4.290444 23 C 6.438230 7.627544 8.225705 7.781526 6.662788 24 C 6.545473 7.628221 7.995064 7.385103 6.304503 25 C 7.849946 8.842975 9.088896 8.419662 7.416347 26 C 8.972059 10.000543 10.339820 9.739730 8.728912 27 C 10.197098 11.162413 11.410209 10.767240 9.812462 28 C 10.434995 11.299408 11.376219 10.641055 9.766471 29 C 9.494087 10.295084 10.257366 9.451699 8.617812 30 C 8.168746 9.027526 9.058590 8.270205 7.368008 31 C 11.794471 12.610687 12.625834 11.871957 11.049507 32 H 5.015813 5.263316 5.522356 5.419059 5.114829 33 H 4.315120 5.463077 6.371372 6.249214 5.255892 34 H 1.083455 2.129217 3.399102 3.863833 3.399712 35 H 3.400005 2.144701 1.089376 2.175051 3.388291 36 H 3.947444 4.863623 4.854314 3.899635 2.687713 37 H 7.294975 8.489245 9.166259 8.793334 7.690980 38 H 9.016876 10.113464 10.591164 10.078546 9.026028 39 H 11.078731 12.067819 12.376073 11.775417 10.810035 40 H 9.909672 10.613244 10.434873 9.566233 8.822329 41 H 7.502980 8.294218 8.211666 7.350232 6.485714 42 H 4.062439 5.021582 5.109818 4.182254 2.926739 43 H 4.460128 5.698394 6.168071 5.493029 4.181490 21 22 23 24 25 21 C 0.000000 22 C 1.384049 0.000000 23 C 3.798056 2.429456 0.000000 24 C 3.533203 2.226457 1.401135 0.000000 25 C 4.809946 3.607087 2.553373 1.471687 0.000000 26 C 6.029845 4.734287 3.021495 2.509334 1.401771 27 C 7.227400 5.991110 4.406483 3.778731 2.422400 28 C 7.420662 6.334918 5.219899 4.268026 2.796562 29 C 6.474008 5.549416 4.970881 3.758564 2.422668 30 C 5.107972 4.164744 3.794786 2.479463 1.402336 31 C 8.800320 7.748980 6.624667 5.698007 4.226564 32 H 6.612181 7.822705 9.868420 10.026683 11.370397 33 H 4.659936 5.286391 6.627933 7.229707 8.674687 34 H 3.876748 4.599206 6.247283 6.584571 7.953957 35 H 6.015879 7.072170 9.158876 8.894526 9.925259 36 H 1.085042 2.090109 4.464286 3.872879 4.928419 37 H 4.844359 3.492217 1.081491 2.236801 2.942425 38 H 6.214783 4.851178 2.716692 2.747934 2.167247 39 H 8.163511 6.880975 5.061178 4.655233 3.406113 40 H 6.953641 6.190207 5.916237 4.626638 3.406796 41 H 4.475364 3.773418 4.067887 2.668585 2.149013 42 H 2.700436 3.899404 6.110560 5.917967 7.111092 43 H 2.771055 3.490836 5.224065 5.394426 6.707711 26 27 28 29 30 26 C 0.000000 27 C 1.386035 0.000000 28 C 2.411211 1.401712 0.000000 29 C 2.791680 2.428892 1.402197 0.000000 30 C 2.417447 2.791108 2.410772 1.385363 0.000000 31 C 3.717766 2.451242 1.430003 2.453288 3.718383 32 H 12.508351 13.758185 13.977451 12.975031 11.646312 33 H 9.527423 10.878613 11.437284 10.744973 9.375946 34 H 8.961286 10.242069 10.620737 9.793174 8.447618 35 H 11.171766 12.195115 12.107090 10.971916 9.829119 36 H 6.257238 7.328075 7.315548 6.221073 4.922441 37 H 2.889525 4.223399 5.272109 5.308797 4.318533 38 H 1.084686 2.129673 3.386516 3.876240 3.408356 39 H 2.148121 1.084455 2.158262 3.410871 3.875549 40 H 3.876273 3.410808 2.158622 1.084606 2.148084 41 H 3.396355 3.875196 3.397210 2.146668 1.084153 42 H 8.315442 9.464816 9.574246 8.553659 7.267455 43 H 7.718048 8.967655 9.325594 8.514259 7.189535 31 32 33 34 35 31 C 0.000000 32 H 15.336961 0.000000 33 H 12.855779 4.164478 0.000000 34 H 12.007331 5.225034 3.854655 0.000000 35 H 13.312417 6.176590 7.358266 4.266659 0.000000 36 H 8.632398 6.801169 5.440469 4.512471 5.830858 37 H 6.604311 10.707691 7.238114 6.994959 10.083596 38 H 4.579016 12.509101 9.257166 8.876435 11.452480 39 H 2.672812 14.643388 11.596048 11.055544 13.162104 40 H 2.675669 13.316816 11.373841 10.309437 11.090700 41 H 4.597017 10.898271 8.947344 7.896048 8.969136 42 H 10.896845 4.585167 3.833820 4.529171 6.147908 43 H 10.699692 5.131884 2.765091 4.511866 7.251407 36 37 38 39 40 36 H 0.000000 37 H 5.542715 0.000000 38 H 6.614433 2.218322 0.000000 39 H 8.330013 4.666293 2.452140 0.000000 40 H 6.542922 6.333892 4.960796 4.305510 0.000000 41 H 4.111098 4.801415 4.302194 4.959648 2.479742 42 H 2.680094 7.085557 8.488762 10.398078 8.890186 43 H 3.317317 6.054683 7.680497 9.790011 9.045070 41 42 43 41 H 0.000000 42 H 6.527263 0.000000 43 H 6.676249 1.782348 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): 0.3150512 0.0583377 0.0552083 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 2801.3843684784 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-83015.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= 37192323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 35. Iteration 1 A*A^-1 deviation from orthogonality is 1.66D-15 for 3402 2701. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 35. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3336 227. Error on total polarization charges = 0.00821 SCF Done: E(RAPF) = -1753.54017657 A.U. after 1 cycles NFock= 1 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 0.000000475 -0.000000002 -0.000000067 2 9 -0.000001101 -0.000000414 0.000000559 3 9 -0.000000746 0.000000032 -0.000000239 4 8 -0.000000137 0.000000037 -0.000000078 5 1 -0.000000215 -0.000000104 0.000000136 6 7 -0.000000918 0.000000287 -0.000000607 7 7 -0.000000984 0.000000232 -0.000000569 8 7 -0.000000663 0.000000262 -0.000000533 9 7 0.000000366 0.000000198 0.000000090 10 7 0.000001684 -0.000000055 0.000000436 11 6 -0.000001115 0.000000202 -0.000000634 12 6 -0.000000629 0.000000239 -0.000000526 13 6 -0.000000450 0.000000202 -0.000000501 14 6 -0.000000271 0.000000054 -0.000000288 15 6 -0.000000730 0.000000027 -0.000000066 16 6 -0.000000762 -0.000000215 0.000000202 17 6 -0.000000959 -0.000000201 0.000000374 18 6 -0.000001033 -0.000000017 0.000000491 19 6 -0.000001155 -0.000001010 0.000000080 20 6 -0.000000990 0.000000205 -0.000000153 21 6 -0.000000059 0.000000086 -0.000000230 22 6 0.000000169 -0.000000102 0.000000054 23 6 0.000000733 -0.000000010 0.000000239 24 6 0.000000664 -0.000000120 0.000000217 25 6 0.000000899 0.000000014 0.000000201 26 6 0.000001258 -0.000000017 0.000000293 27 6 0.000001469 -0.000000034 0.000000319 28 6 0.000001309 -0.000000046 0.000000312 29 6 0.000000946 -0.000000022 0.000000239 30 6 0.000000746 -0.000000011 0.000000175 31 6 0.000001505 -0.000000029 0.000000426 32 1 -0.000001378 0.000000240 -0.000000664 33 1 -0.000000400 0.000000230 -0.000000480 34 1 -0.000000618 -0.000000216 0.000000238 35 1 -0.000001366 -0.000000493 0.000000498 36 1 -0.000000233 0.000000122 -0.000000092 37 1 0.000000988 -0.000000044 0.000000224 38 1 0.000001358 -0.000000015 0.000000246 39 1 0.000001707 -0.000000022 0.000000374 40 1 0.000000861 -0.000000035 0.000000256 41 1 0.000000507 -0.000000017 0.000000126 42 1 -0.000000530 0.000000278 -0.000000534 43 1 -0.000000200 0.000000302 -0.000000546 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001707 RMS 0.000000591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000505 RMS 0.000000067 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 68 DE= 1.68D-11 DEPred=-1.13D-12 R=-1.49D+01 Trust test=-1.49D+01 RLast= 3.79D-06 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 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 --- 0.00066 0.00317 0.00461 0.00563 0.00864 Eigenvalues --- 0.01195 0.01498 0.01529 0.01704 0.01786 Eigenvalues --- 0.01815 0.01881 0.01949 0.02025 0.02062 Eigenvalues --- 0.02064 0.02111 0.02127 0.02132 0.02168 Eigenvalues --- 0.02170 0.02181 0.02201 0.02206 0.02295 Eigenvalues --- 0.02301 0.02341 0.02454 0.02479 0.02499 Eigenvalues --- 0.02525 0.03881 0.04458 0.04877 0.05499 Eigenvalues --- 0.05767 0.06267 0.06519 0.07265 0.07355 Eigenvalues --- 0.07707 0.08345 0.09414 0.11721 0.12746 Eigenvalues --- 0.15089 0.15688 0.15835 0.15933 0.15960 Eigenvalues --- 0.15993 0.16003 0.16006 0.16019 0.16065 Eigenvalues --- 0.16193 0.16705 0.18900 0.20815 0.22034 Eigenvalues --- 0.22682 0.22956 0.23075 0.23293 0.23708 Eigenvalues --- 0.23899 0.24233 0.24328 0.24736 0.24981 Eigenvalues --- 0.25036 0.25113 0.25413 0.25813 0.25969 Eigenvalues --- 0.27331 0.28283 0.31568 0.33097 0.34308 Eigenvalues --- 0.34433 0.34650 0.34970 0.35212 0.35323 Eigenvalues --- 0.35356 0.35381 0.35444 0.35531 0.35709 Eigenvalues --- 0.35824 0.35916 0.36279 0.36970 0.39738 Eigenvalues --- 0.40245 0.40902 0.41469 0.41762 0.42375 Eigenvalues --- 0.43077 0.43795 0.44669 0.45499 0.45698 Eigenvalues --- 0.46245 0.46531 0.46738 0.47150 0.48444 Eigenvalues --- 0.49361 0.50184 0.51553 0.52014 0.52262 Eigenvalues --- 0.53332 0.54197 0.54524 0.55696 0.56901 Eigenvalues --- 0.59836 0.66140 1.26290 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-4.52913429D-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: 0.57457 0.42543 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000293 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35230 0.00000 -0.00000 0.00000 0.00000 3.35230 R2 3.19339 0.00000 -0.00000 0.00000 0.00000 3.19339 R3 2.54304 -0.00000 0.00000 -0.00000 -0.00000 2.54304 R4 2.58660 -0.00000 -0.00000 -0.00000 -0.00000 2.58660 R5 1.82708 0.00000 -0.00000 0.00000 0.00000 1.82708 R6 2.66304 -0.00000 -0.00000 -0.00000 -0.00000 2.66304 R7 2.56909 -0.00000 0.00000 -0.00000 -0.00000 2.56909 R8 2.49445 0.00000 -0.00000 -0.00000 -0.00000 2.49445 R9 2.55544 -0.00000 0.00000 0.00000 0.00000 2.55544 R10 2.49580 0.00000 -0.00000 -0.00000 -0.00000 2.49580 R11 2.54688 0.00000 -0.00000 0.00000 0.00000 2.54688 R12 2.72366 -0.00000 0.00000 -0.00000 -0.00000 2.72366 R13 2.53348 0.00000 0.00000 0.00000 0.00000 2.53348 R14 2.53435 0.00000 -0.00000 0.00000 0.00000 2.53435 R15 2.19709 0.00000 -0.00000 0.00000 0.00000 2.19709 R16 2.04404 -0.00000 0.00000 -0.00000 -0.00000 2.04404 R17 2.04140 0.00000 -0.00000 0.00000 0.00000 2.04140 R18 2.92738 -0.00000 0.00000 -0.00000 -0.00000 2.92738 R19 2.05601 0.00000 0.00000 0.00000 0.00000 2.05601 R20 2.06534 0.00000 -0.00000 0.00000 0.00000 2.06534 R21 2.96235 0.00000 0.00000 0.00000 0.00000 2.96235 R22 2.79145 0.00000 0.00000 -0.00000 -0.00000 2.79145 R23 2.64309 -0.00000 0.00000 0.00000 0.00000 2.64309 R24 2.63805 -0.00000 0.00000 -0.00000 -0.00000 2.63805 R25 2.62223 -0.00000 -0.00000 -0.00000 -0.00000 2.62223 R26 2.04743 -0.00000 0.00000 0.00000 0.00000 2.04743 R27 2.64128 -0.00000 0.00000 -0.00000 -0.00000 2.64128 R28 2.60673 -0.00000 0.00000 -0.00000 -0.00000 2.60673 R29 2.05862 -0.00000 0.00000 -0.00000 -0.00000 2.05862 R30 2.58296 -0.00000 0.00000 -0.00000 -0.00000 2.58296 R31 2.61547 0.00000 -0.00000 0.00000 0.00000 2.61547 R32 2.05043 0.00000 -0.00000 0.00000 0.00000 2.05043 R33 2.64776 0.00000 -0.00000 -0.00000 -0.00000 2.64776 R34 2.04372 0.00000 -0.00000 0.00000 0.00000 2.04372 R35 2.78109 0.00000 -0.00000 0.00000 0.00000 2.78109 R36 2.64896 0.00000 -0.00000 0.00000 0.00000 2.64896 R37 2.65003 0.00000 -0.00000 0.00000 0.00000 2.65003 R38 2.61923 0.00000 0.00000 -0.00000 -0.00000 2.61923 R39 2.04976 0.00000 -0.00000 0.00000 0.00000 2.04976 R40 2.64885 0.00000 0.00000 0.00000 0.00000 2.64885 R41 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 R42 2.64977 0.00000 0.00000 0.00000 0.00000 2.64977 R43 2.70231 0.00000 0.00000 0.00000 0.00000 2.70231 R44 2.61796 0.00000 0.00000 0.00000 0.00000 2.61796 R45 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R46 2.04875 0.00000 -0.00000 0.00000 0.00000 2.04875 A1 1.55406 0.00000 -0.00000 0.00000 0.00000 1.55406 A2 1.90318 -0.00000 -0.00000 -0.00000 -0.00000 1.90318 A3 1.78730 0.00000 0.00000 0.00000 0.00000 1.78730 A4 1.78511 -0.00000 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D59 3.14136 0.00000 -0.00000 0.00000 0.00000 3.14136 D60 -0.05974 -0.00000 -0.00000 -0.00000 -0.00000 -0.05975 D61 0.06246 0.00000 -0.00000 0.00000 0.00000 0.06246 D62 -3.13865 -0.00000 -0.00000 -0.00000 -0.00000 -3.13865 D63 -3.11027 -0.00000 0.00000 -0.00000 -0.00000 -3.11027 D64 0.09459 -0.00000 0.00000 0.00000 0.00000 0.09459 D65 0.09164 0.00000 0.00000 0.00000 0.00000 0.09164 D66 -2.98669 0.00000 0.00000 0.00000 0.00000 -2.98669 D67 -0.04002 -0.00000 0.00000 -0.00000 -0.00000 -0.04002 D68 3.03529 -0.00000 -0.00000 -0.00000 -0.00000 3.03529 D69 3.05567 -0.00000 -0.00000 -0.00000 -0.00000 3.05567 D70 -0.04259 0.00000 -0.00000 0.00000 0.00000 -0.04259 D71 0.07943 0.00000 -0.00000 0.00000 0.00000 0.07943 D72 -3.11919 0.00000 -0.00000 0.00000 0.00000 -3.11919 D73 -3.07156 0.00000 -0.00000 0.00000 0.00000 -3.07156 D74 0.01300 0.00000 -0.00000 0.00000 0.00000 0.01300 D75 0.00590 -0.00000 0.00000 -0.00000 -0.00000 0.00590 D76 3.13674 -0.00000 -0.00000 -0.00000 -0.00000 3.13674 D77 -3.12697 0.00000 0.00000 0.00000 0.00000 -3.12697 D78 0.00386 0.00000 0.00000 -0.00000 -0.00000 0.00386 D79 -3.07754 0.00000 0.00000 -0.00000 0.00000 -3.07754 D80 0.06395 0.00000 0.00000 0.00000 0.00000 0.06395 D81 0.07537 0.00000 0.00000 0.00000 0.00000 0.07537 D82 -3.06632 0.00000 0.00000 0.00000 0.00000 -3.06632 D83 -3.13895 -0.00000 0.00000 0.00000 0.00000 -3.13895 D84 0.00829 0.00000 0.00000 0.00000 0.00000 0.00829 D85 0.00274 -0.00000 0.00000 0.00000 0.00000 0.00274 D86 -3.13320 0.00000 0.00000 -0.00000 0.00000 -3.13320 D87 3.13923 -0.00000 -0.00000 -0.00000 -0.00000 3.13923 D88 -0.00124 0.00000 -0.00000 -0.00000 -0.00000 -0.00124 D89 -0.00245 -0.00000 -0.00000 -0.00000 -0.00000 -0.00245 D90 3.14026 0.00000 -0.00000 0.00000 -0.00000 3.14026 D91 -0.00102 0.00000 -0.00000 0.00000 -0.00000 -0.00102 D92 -3.14069 0.00000 -0.00000 -0.00000 -0.00000 -3.14069 D93 3.13505 0.00000 -0.00000 0.00000 0.00000 3.13505 D94 -0.00463 -0.00000 -0.00000 0.00000 -0.00000 -0.00463 D95 -0.00102 -0.00000 -0.00000 -0.00000 -0.00000 -0.00102 D96 3.14135 -0.00000 0.00000 -0.00000 -0.00000 3.14135 D97 3.13866 -0.00000 -0.00000 0.00000 0.00000 3.13866 D98 -0.00215 -0.00000 -0.00000 -0.00000 -0.00000 -0.00215 D99 0.00130 -0.00000 0.00000 0.00000 0.00000 0.00130 D100 -3.14099 -0.00000 0.00000 0.00000 0.00000 -3.14099 D101 -3.14107 -0.00000 -0.00000 0.00000 0.00000 -3.14107 D102 -0.00018 -0.00000 0.00000 0.00000 0.00000 -0.00018 D103 0.00045 0.00000 0.00000 0.00000 0.00000 0.00045 D104 3.14091 0.00000 0.00000 -0.00000 -0.00000 3.14091 D105 -3.14043 0.00000 -0.00000 0.00000 0.00000 -3.14043 D106 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.568695D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188312 5.347829 7.722857 2 9 0 -0.344100 7.422907 1.453289 3 9 0 2.950016 10.166724 4.809990 4 8 0 2.719527 5.927454 5.037974 5 1 0 1.771466 5.742806 4.994545 6 7 0 5.179229 6.080576 1.628696 7 7 0 4.919257 8.144665 2.520668 8 7 0 4.750545 7.192482 3.465947 9 7 0 1.879737 7.719598 8.749509 10 7 0 -0.096613 9.160463 15.950378 11 6 0 5.173792 7.427115 1.441484 12 6 0 4.904919 5.972065 2.915320 13 6 0 4.413377 7.545206 4.822134 14 6 0 2.912831 7.320034 5.134174 15 6 0 2.012013 8.104089 4.118704 16 6 0 1.196084 7.402882 3.224931 17 6 0 0.435480 8.112363 2.306443 18 6 0 0.408440 9.509769 2.296067 19 6 0 1.248408 10.183505 3.158239 20 6 0 2.047291 9.496760 4.029117 21 6 0 2.560831 7.839703 6.471363 22 6 0 2.201598 7.117191 7.595873 23 6 0 1.753340 5.496160 9.349036 24 6 0 1.635893 6.839037 9.731223 25 6 0 1.266571 7.314691 11.074062 26 6 0 1.078588 6.427624 12.143050 27 6 0 0.727834 6.898031 13.398750 28 6 0 0.560135 8.274456 13.603995 29 6 0 0.748100 9.170787 12.542196 30 6 0 1.098261 8.689875 11.291059 31 6 0 0.197997 8.763485 14.898063 32 1 0 5.368840 7.893626 0.485286 33 1 0 4.809617 5.058637 3.484116 34 1 0 1.179774 6.320362 3.182981 35 1 0 -0.313671 10.013220 1.654325 36 1 0 2.573274 8.916984 6.600304 37 1 0 1.594801 4.613721 9.953841 38 1 0 1.209377 5.359457 12.007199 39 1 0 0.584662 6.206685 14.221906 40 1 0 0.618321 10.235443 12.703554 41 1 0 1.245124 9.375147 10.463882 42 1 0 4.669890 8.593165 4.962548 43 1 0 4.995832 6.929218 5.511917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072944 0.000000 3 F 5.682143 5.444922 0.000000 4 O 2.797634 4.946934 4.251649 0.000000 5 H 2.788092 4.454082 4.581931 0.966850 0.000000 6 N 6.827980 5.686808 5.637963 4.206751 4.801653 7 N 6.507160 5.418778 3.634230 4.011442 4.668787 8 N 5.299912 5.482636 3.727529 2.862970 3.648709 9 N 2.602791 7.633367 4.759594 4.206248 4.244901 10 N 9.351425 14.602942 11.593220 11.724485 11.627570 11 C 7.258937 5.517907 4.878265 4.605121 5.199707 12 C 5.557162 5.638677 5.000659 3.046898 3.767527 13 C 4.265393 5.830752 3.002321 2.352199 3.202821 14 C 3.334037 4.916004 2.865332 1.409220 1.951885 15 C 4.540702 3.622115 2.369006 2.466450 2.529944 16 C 5.043719 2.347612 3.636965 2.790142 2.493681 17 C 6.328714 1.345721 4.100126 4.177555 3.824337 18 C 7.066806 2.373096 3.634695 5.068744 4.830076 19 C 6.715871 3.614393 2.371503 4.879709 4.833778 20 C 5.556729 4.080994 1.368768 3.769568 3.885910 21 C 2.813262 5.813209 2.885595 2.395096 2.683479 22 C 1.773963 6.656228 4.197729 2.868200 2.973358 23 C 1.689869 8.393713 6.621868 4.439007 4.361508 24 C 2.561718 8.531439 6.084321 4.902227 4.863766 25 C 3.993585 9.755267 7.085667 6.361593 6.299704 26 C 4.683540 10.829848 8.441379 7.309238 7.214581 27 C 6.062333 12.004940 9.454589 8.649361 8.547186 28 C 6.767856 12.214025 9.307348 9.140465 9.055341 29 C 6.317851 11.278822 8.101070 8.409464 8.352566 30 C 5.008947 10.023339 6.900315 7.025707 6.984591 31 C 8.192169 13.522313 10.550446 10.565157 10.472821 32 H 8.305377 5.813458 5.451674 5.622425 6.156341 33 H 4.992174 6.022859 5.595410 2.745504 3.461190 34 H 4.751152 2.555315 4.536013 2.442583 1.991339 35 H 8.053129 2.598281 4.542404 6.110880 5.808726 36 H 3.761275 6.102057 2.215629 3.376323 3.646473 37 H 2.422490 9.160253 7.689711 5.211204 5.089270 38 H 4.394773 10.865364 8.828334 7.153550 7.045582 39 H 6.748849 12.859991 10.481459 9.432934 9.314929 40 H 7.152690 11.636368 8.231032 9.040739 8.996797 41 H 4.962067 9.355622 5.958167 6.595524 6.586698 42 H 4.930491 6.230931 2.336093 3.303880 4.065271 43 H 3.907841 6.725404 3.893522 2.531742 3.474447 6 7 8 9 10 6 N 0.000000 7 N 2.263551 0.000000 8 N 2.189885 1.352283 0.000000 9 N 8.017420 6.943905 6.036176 0.000000 10 N 15.570188 14.371774 13.536207 7.604903 0.000000 11 C 1.359502 1.320721 2.081500 8.021445 15.533501 12 C 1.320008 2.208199 1.347753 6.800248 14.321101 13 C 3.595791 2.431462 1.441298 4.676967 12.115563 14 C 4.354445 3.396495 2.485245 3.781214 11.376914 15 C 4.508437 3.317745 2.959168 4.648622 12.064440 16 C 4.490201 3.861120 3.568830 5.575720 12.911125 17 C 5.204868 4.489008 4.561843 6.614624 13.694473 18 C 5.913136 4.718202 5.058885 6.856847 13.668112 19 C 5.884291 4.247175 4.615827 6.142614 12.903275 20 C 5.219326 3.514508 3.596448 5.046630 12.117173 21 C 5.779442 4.611200 3.774422 2.380812 9.932680 22 C 6.748930 5.847997 4.853770 1.340659 8.902499 23 C 8.466516 7.978985 6.816999 2.306314 7.773491 24 C 8.875890 8.029772 7.005687 1.341122 6.860647 25 C 10.297906 9.337639 8.368776 2.437923 5.389211 26 C 11.291029 10.501866 9.453062 3.718488 4.831692 27 C 12.610207 11.724111 10.720517 4.859763 3.508435 28 C 13.021402 11.910454 11.023166 5.061150 2.592651 29 C 12.177388 10.903324 10.114917 4.215569 3.511318 30 C 10.808515 9.582120 8.764345 2.830480 4.833055 31 C 14.425213 13.261717 12.405121 6.459308 1.162649 32 H 2.151857 2.099506 3.123817 8.972263 16.451295 33 H 2.150246 3.234783 2.134740 6.587054 14.010844 34 H 4.297550 4.213131 3.686606 5.782218 13.141604 35 H 6.755612 5.623663 6.073287 7.772604 14.323108 36 H 6.289126 4.769019 4.187912 2.556131 9.726842 37 H 9.181929 8.875338 7.661690 3.343363 7.713118 38 H 11.135217 10.560060 9.426178 4.078259 5.630445 39 H 13.405778 12.627884 11.576573 5.823509 3.489492 40 H 12.677431 11.249914 10.567320 4.853361 3.494077 41 H 10.217235 8.837872 8.125460 2.466303 5.652254 42 H 4.205603 2.495218 2.051398 4.784260 11.990570 43 H 3.979099 3.229666 2.077370 4.562538 11.826788 11 12 13 14 15 11 C 0.000000 12 C 2.088457 0.000000 13 C 3.467127 2.520382 0.000000 14 C 4.331209 3.272423 1.549100 0.000000 15 C 4.197934 3.789798 2.563926 1.567608 0.000000 16 C 4.359293 3.987299 3.594759 2.568909 1.398665 17 C 4.865112 4.992744 4.740679 3.842020 2.402044 18 C 5.270327 5.754751 5.126407 4.372845 2.805244 19 C 5.094465 5.582590 4.443669 3.856694 2.414447 20 C 4.555687 4.672265 3.167933 2.590067 1.395995 21 C 5.683087 4.650620 2.497721 1.477170 2.430247 22 C 6.841527 5.525109 3.573344 2.570400 3.619477 23 C 8.829351 7.179947 5.636242 4.736664 5.850177 24 C 9.032294 7.608857 5.684386 4.795287 5.765604 25 C 10.395459 9.033565 7.003008 6.163803 7.039590 26 C 11.501877 9.999967 8.121922 7.299670 8.250572 27 C 12.768033 11.322887 9.357372 8.558943 9.445790 28 C 13.035738 11.765454 9.617710 8.842169 9.597276 29 C 12.076959 10.963015 8.699202 7.936632 8.584319 30 C 10.733995 9.593235 7.358482 6.563258 7.254017 31 C 14.409162 13.173203 10.989904 10.236572 10.950801 32 H 1.081662 3.132520 4.454498 5.288965 4.951193 33 H 3.148755 1.080261 2.851372 3.381480 4.183786 34 H 4.495541 3.750954 3.826651 2.794635 2.179423 35 H 6.070049 6.719727 6.202507 5.456457 3.889313 36 H 5.966224 5.261961 2.903385 2.194331 2.670983 37 H 9.653216 7.895743 6.547701 5.682475 6.812162 38 H 11.472843 9.833341 8.165065 7.347387 8.390803 39 H 13.634103 12.106138 10.237501 9.447052 10.378447 40 H 12.468890 11.504818 9.151863 8.429703 8.954590 41 H 10.031596 9.052948 6.724272 5.950674 6.516516 42 H 3.743191 3.334149 1.087995 2.176597 2.831179 43 H 4.104631 2.768885 1.092930 2.152747 3.496361 16 17 18 19 20 16 C 0.000000 17 C 1.387625 0.000000 18 C 2.433546 1.397706 0.000000 19 C 2.781915 2.382444 1.379423 0.000000 20 C 2.399083 2.735342 2.385261 1.366843 0.000000 21 C 3.548615 4.683804 4.985480 4.265284 2.995685 22 C 4.494198 5.664593 6.085047 5.477540 4.290443 23 C 6.438228 7.627541 8.225703 7.781524 6.662788 24 C 6.545470 7.628218 7.995061 7.385101 6.304502 25 C 7.849943 8.842971 9.088892 8.419659 7.416346 26 C 8.972055 10.000538 10.339816 9.739728 8.728911 27 C 10.197094 11.162408 11.410205 10.767237 9.812461 28 C 10.434991 11.299402 11.376214 10.641052 9.766470 29 C 9.494082 10.295078 10.257360 9.451695 8.617811 30 C 8.168742 9.027521 9.058585 8.270202 7.368007 31 C 11.794466 12.610680 12.625828 11.871954 11.049505 32 H 5.015813 5.263317 5.522356 5.419057 5.114828 33 H 4.315122 5.463079 6.371374 6.249214 5.255893 34 H 1.083455 2.129217 3.399102 3.863832 3.399712 35 H 3.400005 2.144701 1.089376 2.175051 3.388291 36 H 3.947443 4.863622 4.854314 3.899635 2.687713 37 H 7.294972 8.489242 9.166256 8.793332 7.690980 38 H 9.016873 10.113461 10.591161 10.078544 9.026028 39 H 11.078727 12.067814 12.376068 11.775414 10.810034 40 H 9.909667 10.613238 10.434866 9.566229 8.822327 41 H 7.502976 8.294213 8.211661 7.350229 6.485712 42 H 4.062440 5.021583 5.109818 4.182254 2.926739 43 H 4.460129 5.698395 6.168072 5.493029 4.181490 21 22 23 24 25 21 C 0.000000 22 C 1.384050 0.000000 23 C 3.798056 2.429456 0.000000 24 C 3.533204 2.226457 1.401135 0.000000 25 C 4.809946 3.607088 2.553373 1.471687 0.000000 26 C 6.029846 4.734287 3.021495 2.509334 1.401771 27 C 7.227401 5.991110 4.406483 3.778731 2.422400 28 C 7.420662 6.334918 5.219899 4.268026 2.796562 29 C 6.474009 5.549416 4.970881 3.758564 2.422668 30 C 5.107972 4.164744 3.794786 2.479464 1.402336 31 C 8.800320 7.748980 6.624667 5.698007 4.226564 32 H 6.612181 7.822705 9.868421 10.026684 11.370398 33 H 4.659936 5.286393 6.627935 7.229709 8.674689 34 H 3.876747 4.599204 6.247280 6.584568 7.953954 35 H 6.015878 7.072168 9.158872 8.894522 9.925254 36 H 1.085042 2.090109 4.464286 3.872880 4.928420 37 H 4.844360 3.492217 1.081491 2.236801 2.942426 38 H 6.214783 4.851179 2.716692 2.747934 2.167247 39 H 8.163511 6.880976 5.061178 4.655233 3.406113 40 H 6.953641 6.190207 5.916237 4.626638 3.406796 41 H 4.475364 3.773418 4.067887 2.668585 2.149013 42 H 2.700437 3.899405 6.110562 5.917969 7.111095 43 H 2.771056 3.490838 5.224068 5.394429 6.707714 26 27 28 29 30 26 C 0.000000 27 C 1.386035 0.000000 28 C 2.411211 1.401712 0.000000 29 C 2.791680 2.428892 1.402197 0.000000 30 C 2.417447 2.791108 2.410772 1.385363 0.000000 31 C 3.717766 2.451242 1.430003 2.453288 3.718383 32 H 12.508352 13.758187 13.977453 12.975032 11.646312 33 H 9.527425 10.878616 11.437286 10.744975 9.375949 34 H 8.961282 10.242065 10.620732 9.793169 8.447613 35 H 11.171760 12.195108 12.107082 10.971909 9.829112 36 H 6.257238 7.328075 7.315548 6.221073 4.922441 37 H 2.889525 4.223399 5.272109 5.308797 4.318534 38 H 1.084686 2.129673 3.386516 3.876240 3.408356 39 H 2.148121 1.084455 2.158262 3.410871 3.875549 40 H 3.876273 3.410808 2.158622 1.084606 2.148084 41 H 3.396355 3.875196 3.397210 2.146668 1.084153 42 H 8.315445 9.464818 9.574249 8.553662 7.267457 43 H 7.718052 8.967659 9.325599 8.514263 7.189538 31 32 33 34 35 31 C 0.000000 32 H 15.336962 0.000000 33 H 12.855782 4.164478 0.000000 34 H 12.007326 5.225035 3.854658 0.000000 35 H 13.312409 6.176590 7.358268 4.266659 0.000000 36 H 8.632399 6.801169 5.440469 4.512470 5.830857 37 H 6.604312 10.707693 7.238116 6.994956 10.083592 38 H 4.579017 12.509102 9.257168 8.876431 11.452475 39 H 2.672812 14.643390 11.596051 11.055539 13.162098 40 H 2.675669 13.316816 11.373843 10.309432 11.090692 41 H 4.597017 10.898271 8.947346 7.896043 8.969129 42 H 10.896848 4.585167 3.833820 4.529172 6.147908 43 H 10.699696 5.131884 2.765091 4.511867 7.251407 36 37 38 39 40 36 H 0.000000 37 H 5.542715 0.000000 38 H 6.614433 2.218322 0.000000 39 H 8.330013 4.666294 2.452140 0.000000 40 H 6.542922 6.333892 4.960796 4.305510 0.000000 41 H 4.111098 4.801415 4.302194 4.959648 2.479742 42 H 2.680094 7.085559 8.488765 10.398081 8.890189 43 H 3.317317 6.054686 7.680500 9.790015 9.045074 41 42 43 41 H 0.000000 42 H 6.527265 0.000000 43 H 6.676252 1.782348 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): 0.3150511 0.0583377 0.0552083 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 2801.3843749957 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-83015.chk" B after Tr= 0.000001 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37192323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 35. Iteration 1 A*A^-1 deviation from orthogonality is 3.67D-15 for 945 574. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 35. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 2457 2233. Error on total polarization charges = 0.00821 SCF Done: E(RAPF) = -1753.54017657 A.U. after 4 cycles NFock= 4 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 0.000000430 0.000000055 0.000000125 2 9 -0.000001139 -0.000000484 0.000000486 3 9 -0.000000707 0.000000090 -0.000000164 4 8 -0.000000229 0.000000024 -0.000000072 5 1 -0.000000127 -0.000000097 0.000000120 6 7 -0.000000905 0.000000241 -0.000000609 7 7 -0.000000987 0.000000229 -0.000000569 8 7 -0.000000664 0.000000240 -0.000000542 9 7 0.000000373 -0.000000066 0.000000050 10 7 0.000001689 -0.000000056 0.000000434 11 6 -0.000001111 0.000000225 -0.000000623 12 6 -0.000000640 0.000000251 -0.000000519 13 6 -0.000000417 0.000000227 -0.000000444 14 6 -0.000000376 0.000000071 -0.000000111 15 6 -0.000000596 -0.000000185 0.000000087 16 6 -0.000000715 -0.000000214 0.000000216 17 6 -0.000001033 -0.000000370 0.000000349 18 6 -0.000001289 -0.000000465 0.000000233 19 6 -0.000001061 0.000000188 0.000000165 20 6 -0.000000838 -0.000000256 -0.000000026 21 6 -0.000000158 0.000000018 0.000000010 22 6 0.000000212 0.000000054 -0.000000039 23 6 0.000000781 0.000000010 0.000000066 24 6 0.000000693 0.000000066 0.000000061 25 6 0.000000898 -0.000000012 0.000000196 26 6 0.000001233 -0.000000016 0.000000250 27 6 0.000001429 0.000000015 0.000000330 28 6 0.000001307 -0.000000036 0.000000332 29 6 0.000000974 -0.000000052 0.000000277 30 6 0.000000776 -0.000000024 0.000000194 31 6 0.000001531 -0.000000069 0.000000324 32 1 -0.000001373 0.000000242 -0.000000676 33 1 -0.000000397 0.000000252 -0.000000493 34 1 -0.000000622 -0.000000207 0.000000236 35 1 -0.000001416 -0.000000416 0.000000428 36 1 -0.000000224 -0.000000005 -0.000000128 37 1 0.000001015 0.000000035 0.000000173 38 1 0.000001337 0.000000024 0.000000256 39 1 0.000001698 -0.000000011 0.000000350 40 1 0.000000881 -0.000000060 0.000000250 41 1 0.000000517 -0.000000036 0.000000158 42 1 -0.000000528 0.000000249 -0.000000551 43 1 -0.000000221 0.000000329 -0.000000593 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001698 RMS 0.000000585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000254 RMS 0.000000034 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 69 DE= 3.00D-11 DEPred=-1.57D-12 R=-1.91D+01 Trust test=-1.91D+01 RLast= 6.30D-06 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 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 --- 0.00064 0.00323 0.00461 0.00557 0.00878 Eigenvalues --- 0.01194 0.01508 0.01531 0.01712 0.01786 Eigenvalues --- 0.01816 0.01862 0.01935 0.02023 0.02063 Eigenvalues --- 0.02064 0.02102 0.02127 0.02132 0.02168 Eigenvalues --- 0.02171 0.02175 0.02201 0.02207 0.02234 Eigenvalues --- 0.02294 0.02339 0.02455 0.02479 0.02494 Eigenvalues --- 0.02523 0.03873 0.04472 0.04874 0.05495 Eigenvalues --- 0.05768 0.06235 0.06525 0.07192 0.07338 Eigenvalues --- 0.07718 0.08347 0.09446 0.12034 0.12735 Eigenvalues --- 0.15062 0.15668 0.15863 0.15941 0.15959 Eigenvalues --- 0.15993 0.16003 0.16006 0.16020 0.16068 Eigenvalues --- 0.16168 0.16596 0.18776 0.20702 0.22034 Eigenvalues --- 0.22662 0.22962 0.23096 0.23358 0.23721 Eigenvalues --- 0.23908 0.24238 0.24361 0.24763 0.24966 Eigenvalues --- 0.25033 0.25134 0.25408 0.25818 0.25972 Eigenvalues --- 0.27332 0.28281 0.31544 0.33085 0.34313 Eigenvalues --- 0.34442 0.34646 0.34969 0.35214 0.35321 Eigenvalues --- 0.35356 0.35379 0.35443 0.35534 0.35701 Eigenvalues --- 0.35831 0.35916 0.36285 0.37023 0.39773 Eigenvalues --- 0.40307 0.40807 0.41313 0.41681 0.42373 Eigenvalues --- 0.43135 0.44085 0.44808 0.45526 0.45594 Eigenvalues --- 0.46195 0.46539 0.46751 0.47170 0.48408 Eigenvalues --- 0.49394 0.50026 0.51498 0.51909 0.52187 Eigenvalues --- 0.53298 0.54168 0.54559 0.55771 0.56905 Eigenvalues --- 0.59854 0.66243 1.26289 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-8.82092969D-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: 0.98775 0.01225 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000600 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35230 -0.00000 -0.00000 -0.00000 -0.00000 3.35230 R2 3.19339 -0.00000 -0.00000 -0.00000 -0.00000 3.19339 R3 2.54304 0.00000 0.00000 0.00000 0.00000 2.54305 R4 2.58660 0.00000 0.00000 0.00000 0.00000 2.58660 R5 1.82708 -0.00000 -0.00000 -0.00000 -0.00000 1.82708 R6 2.66304 0.00000 0.00000 0.00000 0.00000 2.66304 R7 2.56909 -0.00000 0.00000 -0.00000 -0.00000 2.56909 R8 2.49445 0.00000 0.00000 0.00000 0.00000 2.49445 R9 2.55544 -0.00000 -0.00000 -0.00000 -0.00000 2.55544 R10 2.49580 0.00000 0.00000 0.00000 0.00000 2.49580 R11 2.54688 -0.00000 -0.00000 -0.00000 -0.00000 2.54688 R12 2.72366 0.00000 0.00000 0.00000 0.00000 2.72366 R13 2.53348 -0.00000 -0.00000 0.00000 0.00000 2.53348 R14 2.53435 -0.00000 -0.00000 -0.00000 -0.00000 2.53435 R15 2.19709 0.00000 -0.00000 0.00000 0.00000 2.19709 R16 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 R17 2.04140 -0.00000 -0.00000 -0.00000 -0.00000 2.04140 R18 2.92738 0.00000 0.00000 0.00000 0.00000 2.92738 R19 2.05601 -0.00000 -0.00000 -0.00000 -0.00000 2.05601 R20 2.06534 -0.00000 -0.00000 -0.00000 -0.00000 2.06534 R21 2.96235 -0.00000 -0.00000 -0.00000 -0.00000 2.96235 R22 2.79145 -0.00000 0.00000 0.00000 0.00000 2.79145 R23 2.64309 -0.00000 -0.00000 -0.00000 -0.00000 2.64309 R24 2.63805 0.00000 0.00000 0.00000 0.00000 2.63805 R25 2.62223 0.00000 0.00000 0.00000 0.00000 2.62223 R26 2.04743 -0.00000 -0.00000 -0.00000 -0.00000 2.04743 R27 2.64128 0.00000 0.00000 -0.00000 -0.00000 2.64128 R28 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R29 2.05862 0.00000 0.00000 0.00000 0.00000 2.05862 R30 2.58296 0.00000 0.00000 0.00000 0.00000 2.58296 R31 2.61547 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000025 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-8.490645D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188306 5.347829 7.722857 2 9 0 -0.344091 7.422906 1.453276 3 9 0 2.950008 10.166725 4.809992 4 8 0 2.719521 5.927454 5.037974 5 1 0 1.771461 5.742807 4.994542 6 7 0 5.179232 6.080577 1.628701 7 7 0 4.919259 8.144666 2.520674 8 7 0 4.750543 7.192483 3.465951 9 7 0 1.879731 7.719599 8.749509 10 7 0 -0.096601 9.160462 15.950382 11 6 0 5.173797 7.427116 1.441490 12 6 0 4.904918 5.972066 2.915324 13 6 0 4.413372 7.545207 4.822138 14 6 0 2.912825 7.320035 5.134174 15 6 0 2.012010 8.104089 4.118702 16 6 0 1.196086 7.402881 3.224924 17 6 0 0.435485 8.112362 2.306433 18 6 0 0.408443 9.509768 2.296058 19 6 0 1.248407 10.183505 3.158234 20 6 0 2.047287 9.496760 4.029115 21 6 0 2.560823 7.839703 6.471362 22 6 0 2.201592 7.117191 7.595872 23 6 0 1.753338 5.496161 9.349035 24 6 0 1.635890 6.839037 9.731223 25 6 0 1.266571 7.314691 11.074063 26 6 0 1.078590 6.427624 12.143051 27 6 0 0.727840 6.898030 13.398752 28 6 0 0.560141 8.274455 13.603997 29 6 0 0.748103 9.170786 12.542198 30 6 0 1.098261 8.689875 11.291061 31 6 0 0.198006 8.763484 14.898067 32 1 0 5.368849 7.893628 0.485293 33 1 0 4.809613 5.058637 3.484120 34 1 0 1.179778 6.320361 3.182974 35 1 0 -0.313665 10.013219 1.654312 36 1 0 2.573265 8.916985 6.600304 37 1 0 1.594800 4.613722 9.953841 38 1 0 1.209379 5.359456 12.007200 39 1 0 0.584670 6.206684 14.221909 40 1 0 0.618324 10.235442 12.703557 41 1 0 1.245121 9.375147 10.463883 42 1 0 4.669884 8.593166 4.962552 43 1 0 4.995825 6.929219 5.511922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072950 0.000000 3 F 5.682141 5.444922 0.000000 4 O 2.797633 4.946934 4.251649 0.000000 5 H 2.788094 4.454083 4.581930 0.966850 0.000000 6 N 6.827978 5.686802 5.637966 4.206752 4.801653 7 N 6.507158 5.418776 3.634234 4.011443 4.668788 8 N 5.299910 5.482632 3.727531 2.862970 3.648709 9 N 2.602791 7.633376 4.759592 4.206248 4.244904 10 N 9.351425 14.602960 11.593217 11.724485 11.627573 11 C 7.258936 5.517902 4.878268 4.605122 5.199708 12 C 5.557160 5.638671 5.000661 3.046899 3.767527 13 C 4.265391 5.830750 3.002323 2.352199 3.202821 14 C 3.334036 4.916004 2.865331 1.409220 1.951885 15 C 4.540703 3.622115 2.369006 2.466449 2.529944 16 C 5.043723 2.347612 3.636965 2.790142 2.493682 17 C 6.328718 1.345722 4.100126 4.177554 3.824337 18 C 7.066810 2.373096 3.634695 5.068744 4.830076 19 C 6.715873 3.614394 2.371503 4.879710 4.833779 20 C 5.556730 4.080994 1.368768 3.769568 3.885910 21 C 2.813262 5.813212 2.885593 2.395096 2.683480 22 C 1.773963 6.656234 4.197727 2.868200 2.973359 23 C 1.689869 8.393722 6.621866 4.439006 4.361511 24 C 2.561718 8.531449 6.084318 4.902227 4.863769 25 C 3.993585 9.755279 7.085664 6.361593 6.299707 26 C 4.683540 10.829861 8.441376 7.309237 7.214584 27 C 6.062332 12.004955 9.454586 8.649360 8.547189 28 C 6.767856 12.214041 9.307345 9.140465 9.055344 29 C 6.317851 11.278837 8.101067 8.409464 8.352570 30 C 5.008947 10.023353 6.900312 7.025706 6.984594 31 C 8.192169 13.522331 10.550443 10.565157 10.472825 32 H 8.305376 5.813454 5.451678 5.622426 6.156343 33 H 4.992171 6.022853 5.595411 2.745503 3.461189 34 H 4.751156 2.555315 4.536013 2.442583 1.991340 35 H 8.053133 2.598281 4.542404 6.110880 5.808726 36 H 3.761275 6.102059 2.215627 3.376323 3.646473 37 H 2.422489 9.160263 7.689709 5.211204 5.089272 38 H 4.394773 10.865376 8.828331 7.153549 7.045585 39 H 6.748849 12.860007 10.481456 9.432933 9.314932 40 H 7.152690 11.636384 8.231029 9.040739 8.996800 41 H 4.962067 9.355634 5.958164 6.595524 6.586701 42 H 4.930489 6.230929 2.336095 3.303880 4.065271 43 H 3.907837 6.725402 3.893523 2.531742 3.474447 6 7 8 9 10 6 N 0.000000 7 N 2.263551 0.000000 8 N 2.189885 1.352282 0.000000 9 N 8.017418 6.943904 6.036174 0.000000 10 N 15.570184 14.371770 13.536202 7.604903 0.000000 11 C 1.359502 1.320721 2.081500 8.021443 15.533497 12 C 1.320008 2.208199 1.347753 6.800246 14.321096 13 C 3.595791 2.431462 1.441298 4.676964 12.115558 14 C 4.354446 3.396495 2.485245 3.781214 11.376914 15 C 4.508436 3.317746 2.959167 4.648624 12.064445 16 C 4.490197 3.861118 3.568827 5.575726 12.911135 17 C 5.204864 4.489006 4.561840 6.614630 13.694487 18 C 5.913133 4.718201 5.058883 6.856853 13.668126 19 C 5.884291 4.247176 4.615827 6.142618 12.903283 20 C 5.219327 3.514510 3.596448 5.046632 12.117176 21 C 5.779442 4.611200 3.774422 2.380811 9.932680 22 C 6.748929 5.847996 4.853768 1.340659 8.902499 23 C 8.466514 7.978983 6.816995 2.306314 7.773491 24 C 8.875888 8.029770 7.005684 1.341122 6.860647 25 C 10.297903 9.337637 8.368773 2.437922 5.389211 26 C 11.291025 10.501863 9.453058 3.718488 4.831692 27 C 12.610203 11.724107 10.720512 4.859763 3.508435 28 C 13.021398 11.910450 11.023162 5.061150 2.592651 29 C 12.177385 10.903322 10.114913 4.215569 3.511317 30 C 10.808513 9.582118 8.764342 2.830480 4.833055 31 C 14.425209 13.261713 12.405116 6.459308 1.162649 32 H 2.151857 2.099506 3.123817 8.972263 16.451292 33 H 2.150246 3.234783 2.134740 6.587051 14.010838 34 H 4.297545 4.213129 3.686602 5.782224 13.141614 35 H 6.755608 5.623661 6.073285 7.772612 14.323126 36 H 6.289126 4.769020 4.187913 2.556131 9.726841 37 H 9.181926 8.875335 7.661686 3.343363 7.713118 38 H 11.135213 10.560056 9.426174 4.078259 5.630445 39 H 13.405774 12.627880 11.576568 5.823509 3.489492 40 H 12.677429 11.249911 10.567317 4.853361 3.494077 41 H 10.217233 8.837871 8.125457 2.466303 5.652254 42 H 4.205603 2.495218 2.051398 4.784257 11.990564 43 H 3.979099 3.229666 2.077370 4.562534 11.826779 11 12 13 14 15 11 C 0.000000 12 C 2.088457 0.000000 13 C 3.467127 2.520382 0.000000 14 C 4.331210 3.272423 1.549100 0.000000 15 C 4.197934 3.789796 2.563925 1.567608 0.000000 16 C 4.359291 3.987295 3.594758 2.568909 1.398665 17 C 4.865110 4.992740 4.740677 3.842020 2.402044 18 C 5.270325 5.754747 5.126406 4.372844 2.805244 19 C 5.094465 5.582589 4.443669 3.856694 2.414448 20 C 4.555688 4.672264 3.167934 2.590067 1.395995 21 C 5.683087 4.650619 2.497721 1.477170 2.430248 22 C 6.841526 5.525108 3.573342 2.570400 3.619478 23 C 8.829349 7.179943 5.636238 4.736664 5.850179 24 C 9.032292 7.608854 5.684382 4.795287 5.765606 25 C 10.395456 9.033561 7.003004 6.163802 7.039594 26 C 11.501874 9.999963 8.121917 7.299669 8.250575 27 C 12.768030 11.322882 9.357367 8.558943 9.445794 28 C 13.035735 11.765450 9.617705 8.842168 9.597280 29 C 12.076956 10.963012 8.699198 7.936632 8.584323 30 C 10.733993 9.593232 7.358478 6.563258 7.254021 31 C 14.409158 13.173199 10.989898 10.236571 10.950805 32 H 1.081662 3.132520 4.454498 5.288966 4.951194 33 H 3.148755 1.080261 2.851372 3.381479 4.183784 34 H 4.495538 3.750949 3.826649 2.794635 2.179423 35 H 6.070046 6.719723 6.202506 5.456457 3.889313 36 H 5.966224 5.261961 2.903385 2.194331 2.670984 37 H 9.653213 7.895740 6.547697 5.682474 6.812165 38 H 11.472840 9.833336 8.165060 7.347386 8.390806 39 H 13.634099 12.106133 10.237495 9.447051 10.378451 40 H 12.468888 11.504815 9.151859 8.429703 8.954595 41 H 10.031595 9.052945 6.724269 5.950674 6.516521 42 H 3.743191 3.334149 1.087995 2.176597 2.831179 43 H 4.104630 2.768885 1.092930 2.152747 3.496360 16 17 18 19 20 16 C 0.000000 17 C 1.387625 0.000000 18 C 2.433546 1.397706 0.000000 19 C 2.781916 2.382444 1.379424 0.000000 20 C 2.399083 2.735342 2.385260 1.366844 0.000000 21 C 3.548617 4.683806 4.985481 4.265285 2.995685 22 C 4.494202 5.664597 6.085051 5.477543 4.290445 23 C 6.438233 7.627548 8.225709 7.781528 6.662789 24 C 6.545477 7.628226 7.995068 7.385106 6.304504 25 C 7.849950 8.842981 9.088901 8.419665 7.416349 26 C 8.972063 10.000549 10.339825 9.739734 8.728913 27 C 10.197103 11.162420 11.410216 10.767244 9.812464 28 C 10.435000 11.299415 11.376226 10.641060 9.766473 29 C 9.494091 10.295090 10.257372 9.451703 8.617814 30 C 8.168750 9.027532 9.058596 8.270208 7.368010 31 C 11.794476 12.610694 12.625841 11.871962 11.049509 32 H 5.015812 5.263314 5.522355 5.419059 5.114830 33 H 4.315118 5.463074 6.371370 6.249213 5.255892 34 H 1.083455 2.129217 3.399102 3.863833 3.399712 35 H 3.400005 2.144701 1.089376 2.175052 3.388291 36 H 3.947445 4.863624 4.854315 3.899636 2.687713 37 H 7.294978 8.489249 9.166263 8.793336 7.690981 38 H 9.016880 10.113470 10.591170 10.078550 9.026030 39 H 11.078736 12.067826 12.376080 11.775422 10.810037 40 H 9.909676 10.613250 10.434879 9.566237 8.822331 41 H 7.502984 8.294223 8.211670 7.350236 6.485715 42 H 4.062438 5.021581 5.109817 4.182254 2.926739 43 H 4.460128 5.698394 6.168071 5.493029 4.181491 21 22 23 24 25 21 C 0.000000 22 C 1.384049 0.000000 23 C 3.798056 2.429456 0.000000 24 C 3.533203 2.226457 1.401135 0.000000 25 C 4.809946 3.607087 2.553373 1.471687 0.000000 26 C 6.029845 4.734287 3.021495 2.509334 1.401771 27 C 7.227400 5.991110 4.406483 3.778731 2.422400 28 C 7.420662 6.334918 5.219899 4.268026 2.796562 29 C 6.474008 5.549416 4.970881 3.758564 2.422668 30 C 5.107972 4.164744 3.794786 2.479463 1.402336 31 C 8.800320 7.748980 6.624667 5.698007 4.226564 32 H 6.612182 7.822705 9.868419 10.026683 11.370396 33 H 4.659936 5.286390 6.627932 7.229705 8.674685 34 H 3.876749 4.599208 6.247287 6.584575 7.953962 35 H 6.015881 7.072173 9.158880 8.894531 9.925266 36 H 1.085042 2.090109 4.464286 3.872879 4.928419 37 H 4.844359 3.492216 1.081491 2.236801 2.942425 38 H 6.214783 4.851178 2.716692 2.747934 2.167247 39 H 8.163511 6.880975 5.061178 4.655233 3.406113 40 H 6.953640 6.190207 5.916237 4.626638 3.406796 41 H 4.475364 3.773419 4.067887 2.668585 2.149013 42 H 2.700436 3.899403 6.110558 5.917965 7.111090 43 H 2.771055 3.490834 5.224062 5.394423 6.707707 26 27 28 29 30 26 C 0.000000 27 C 1.386035 0.000000 28 C 2.411211 1.401712 0.000000 29 C 2.791680 2.428892 1.402197 0.000000 30 C 2.417447 2.791108 2.410772 1.385363 0.000000 31 C 3.717766 2.451242 1.430002 2.453288 3.718383 32 H 12.508350 13.758184 13.977450 12.975030 11.646311 33 H 9.527420 10.878611 11.437282 10.744971 9.375945 34 H 8.961290 10.242074 10.620742 9.793178 8.447622 35 H 11.171773 12.195123 12.107098 10.971924 9.829125 36 H 6.257237 7.328075 7.315548 6.221072 4.922440 37 H 2.889525 4.223399 5.272109 5.308797 4.318533 38 H 1.084686 2.129673 3.386516 3.876240 3.408356 39 H 2.148121 1.084455 2.158262 3.410871 3.875549 40 H 3.876273 3.410808 2.158622 1.084606 2.148084 41 H 3.396355 3.875196 3.397210 2.146668 1.084153 42 H 8.315439 9.464812 9.574243 8.553657 7.267453 43 H 7.718044 8.967651 9.325590 8.514256 7.189532 31 32 33 34 35 31 C 0.000000 32 H 15.336960 0.000000 33 H 12.855776 4.164478 0.000000 34 H 12.007336 5.225033 3.854652 0.000000 35 H 13.312426 6.176588 7.358264 4.266659 0.000000 36 H 8.632398 6.801170 5.440469 4.512472 5.830860 37 H 6.604311 10.707691 7.238112 6.994963 10.083600 38 H 4.579016 12.509099 9.257163 8.876439 11.452487 39 H 2.672812 14.643386 11.596045 11.055549 13.162112 40 H 2.675669 13.316815 11.373839 10.309442 11.090708 41 H 4.597017 10.898271 8.947343 7.896051 8.969141 42 H 10.896842 4.585167 3.833820 4.529170 6.147907 43 H 10.699688 5.131884 2.765091 4.511865 7.251407 36 37 38 39 40 36 H 0.000000 37 H 5.542714 0.000000 38 H 6.614433 2.218322 0.000000 39 H 8.330012 4.666293 2.452140 0.000000 40 H 6.542922 6.333892 4.960796 4.305510 0.000000 41 H 4.111098 4.801415 4.302194 4.959648 2.479742 42 H 2.680094 7.085555 8.488759 10.398075 8.890184 43 H 3.317317 6.054680 7.680492 9.790006 9.045067 41 42 43 41 H 0.000000 42 H 6.527261 0.000000 43 H 6.676247 1.782348 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): 0.3150514 0.0583377 0.0552083 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 2801.3843359351 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-83015.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= 37192323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 35. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 3027 2931. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 35. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2851 1379. Error on total polarization charges = 0.00821 SCF Done: E(RAPF) = -1753.54017657 A.U. after 2 cycles NFock= 2 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 0.000000474 0.000000006 -0.000000070 2 9 -0.000001110 -0.000000419 0.000000549 3 9 -0.000000743 0.000000048 -0.000000250 4 8 -0.000000184 0.000000030 -0.000000069 5 1 -0.000000177 -0.000000107 0.000000135 6 7 -0.000000920 0.000000258 -0.000000592 7 7 -0.000000989 0.000000207 -0.000000584 8 7 -0.000000670 0.000000259 -0.000000519 9 7 0.000000384 0.000000092 -0.000000064 10 7 0.000001677 -0.000000050 0.000000451 11 6 -0.000001120 0.000000247 -0.000000632 12 6 -0.000000614 0.000000237 -0.000000526 13 6 -0.000000456 0.000000237 -0.000000463 14 6 -0.000000291 0.000000103 -0.000000178 15 6 -0.000000752 -0.000000037 -0.000000104 16 6 -0.000000714 -0.000000129 0.000000258 17 6 -0.000000963 -0.000000313 0.000000403 18 6 -0.000001140 -0.000000214 0.000000378 19 6 -0.000001130 -0.000000511 0.000000086 20 6 -0.000000905 -0.000000075 -0.000000055 21 6 -0.000000093 0.000000038 -0.000000183 22 6 0.000000203 0.000000055 0.000000038 23 6 0.000000759 -0.000000044 0.000000225 24 6 0.000000673 -0.000000035 0.000000199 25 6 0.000000897 0.000000010 0.000000218 26 6 0.000001214 -0.000000029 0.000000338 27 6 0.000001422 0.000000085 0.000000337 28 6 0.000001286 -0.000000005 0.000000378 29 6 0.000000960 -0.000000103 0.000000343 30 6 0.000000767 0.000000045 0.000000221 31 6 0.000001565 -0.000000111 0.000000214 32 1 -0.000001381 0.000000238 -0.000000673 33 1 -0.000000400 0.000000237 -0.000000485 34 1 -0.000000621 -0.000000200 0.000000234 35 1 -0.000001379 -0.000000458 0.000000492 36 1 -0.000000230 0.000000046 -0.000000108 37 1 0.000000979 -0.000000060 0.000000237 38 1 0.000001341 -0.000000028 0.000000236 39 1 0.000001695 -0.000000022 0.000000341 40 1 0.000000882 -0.000000062 0.000000238 41 1 0.000000523 -0.000000023 0.000000126 42 1 -0.000000524 0.000000247 -0.000000546 43 1 -0.000000196 0.000000311 -0.000000570 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001695 RMS 0.000000585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000223 RMS 0.000000039 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 70 Trust test= 0.00D+00 RLast= 1.07D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 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 --- 0.00063 0.00326 0.00461 0.00582 0.00874 Eigenvalues --- 0.01192 0.01497 0.01530 0.01707 0.01786 Eigenvalues --- 0.01816 0.01856 0.01935 0.02023 0.02063 Eigenvalues --- 0.02064 0.02105 0.02127 0.02132 0.02167 Eigenvalues --- 0.02171 0.02178 0.02201 0.02207 0.02255 Eigenvalues --- 0.02298 0.02336 0.02457 0.02478 0.02495 Eigenvalues --- 0.02524 0.03879 0.04473 0.04879 0.05496 Eigenvalues --- 0.05770 0.06272 0.06522 0.07205 0.07341 Eigenvalues --- 0.07699 0.08344 0.09436 0.11723 0.12714 Eigenvalues --- 0.15047 0.15674 0.15850 0.15936 0.15960 Eigenvalues --- 0.15993 0.16003 0.16006 0.16020 0.16067 Eigenvalues --- 0.16179 0.16644 0.18779 0.20765 0.22033 Eigenvalues --- 0.22674 0.22950 0.23076 0.23344 0.23714 Eigenvalues --- 0.23902 0.24250 0.24356 0.24747 0.24973 Eigenvalues --- 0.25046 0.25123 0.25411 0.25813 0.25966 Eigenvalues --- 0.27366 0.28293 0.31584 0.33115 0.34304 Eigenvalues --- 0.34443 0.34646 0.34969 0.35214 0.35321 Eigenvalues --- 0.35356 0.35380 0.35444 0.35533 0.35713 Eigenvalues --- 0.35826 0.35918 0.36287 0.37009 0.39767 Eigenvalues --- 0.40335 0.40920 0.41317 0.41753 0.42375 Eigenvalues --- 0.43137 0.43949 0.44720 0.45509 0.45664 Eigenvalues --- 0.46225 0.46526 0.46745 0.47135 0.48469 Eigenvalues --- 0.49405 0.50058 0.51527 0.51982 0.52217 Eigenvalues --- 0.53299 0.54202 0.54550 0.55713 0.56895 Eigenvalues --- 0.59843 0.66190 1.26293 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-1.49250466D-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= 6.34042019D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002170 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35230 0.00000 0.00000 -0.00000 -0.00000 3.35230 R2 3.19339 0.00000 0.00000 0.00000 0.00000 3.19339 R3 2.54305 -0.00000 0.00000 -0.00000 -0.00000 2.54304 R4 2.58660 -0.00000 0.00000 -0.00000 -0.00000 2.58660 R5 1.82708 0.00000 0.00000 0.00000 0.00000 1.82708 R6 2.66304 0.00000 0.00000 -0.00000 -0.00000 2.66304 R7 2.56909 -0.00000 0.00000 -0.00000 -0.00000 2.56909 R8 2.49445 0.00000 0.00000 0.00000 0.00000 2.49445 R9 2.55544 -0.00000 0.00000 -0.00000 -0.00000 2.55544 R10 2.49580 -0.00000 0.00000 0.00000 0.00000 2.49580 R11 2.54688 0.00000 0.00000 -0.00000 -0.00000 2.54688 R12 2.72366 -0.00000 0.00000 -0.00000 -0.00000 2.72366 R13 2.53348 0.00000 0.00000 -0.00000 -0.00000 2.53348 R14 2.53435 0.00000 0.00000 0.00000 0.00000 2.53435 R15 2.19709 0.00000 0.00000 0.00000 0.00000 2.19709 R16 2.04404 -0.00000 0.00000 0.00000 0.00000 2.04404 R17 2.04140 0.00000 0.00000 0.00000 0.00000 2.04140 R18 2.92738 -0.00000 0.00000 -0.00000 -0.00000 2.92737 R19 2.05601 -0.00000 0.00000 -0.00000 -0.00000 2.05601 R20 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R21 2.96235 0.00000 0.00000 0.00000 0.00000 2.96235 R22 2.79145 -0.00000 0.00000 -0.00000 -0.00000 2.79145 R23 2.64309 -0.00000 0.00000 -0.00000 -0.00000 2.64309 R24 2.63805 -0.00000 0.00000 -0.00000 -0.00000 2.63805 R25 2.62223 -0.00000 0.00000 -0.00000 -0.00000 2.62223 R26 2.04743 -0.00000 0.00000 0.00000 0.00000 2.04743 R27 2.64128 -0.00000 0.00000 0.00000 0.00000 2.64128 R28 2.60673 -0.00000 0.00000 -0.00000 -0.00000 2.60673 R29 2.05862 -0.00000 0.00000 -0.00000 -0.00000 2.05862 R30 2.58296 -0.00000 0.00000 -0.00000 -0.00000 2.58296 R31 2.61547 0.00000 0.00000 0.00000 0.00000 2.61547 R32 2.05043 0.00000 0.00000 0.00000 0.00000 2.05043 R33 2.64776 0.00000 0.00000 -0.00000 -0.00000 2.64776 R34 2.04372 0.00000 0.00000 0.00000 0.00000 2.04372 R35 2.78109 0.00000 0.00000 0.00000 0.00000 2.78109 R36 2.64896 0.00000 0.00000 0.00000 0.00000 2.64896 R37 2.65003 0.00000 0.00000 0.00000 0.00000 2.65003 R38 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R39 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R40 2.64885 -0.00000 0.00000 -0.00000 -0.00000 2.64885 R41 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 R42 2.64977 -0.00000 0.00000 -0.00000 -0.00000 2.64977 R43 2.70231 -0.00000 0.00000 -0.00000 -0.00000 2.70231 R44 2.61796 -0.00000 0.00000 -0.00000 -0.00000 2.61796 R45 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R46 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 A1 1.55406 0.00000 0.00000 0.00000 0.00000 1.55406 A2 1.90318 0.00000 0.00000 0.00000 0.00000 1.90318 A3 1.78730 0.00000 0.00000 0.00000 0.00000 1.78730 A4 1.78511 0.00000 0.00000 0.00000 0.00000 1.78511 A5 1.91530 -0.00000 0.00000 0.00000 0.00000 1.91530 A6 2.11135 -0.00000 0.00000 0.00000 0.00000 2.11135 A7 2.25599 0.00000 0.00000 -0.00000 -0.00000 2.25599 A8 1.95899 0.00000 0.00000 0.00000 0.00000 1.95899 A9 2.01127 -0.00000 0.00000 -0.00000 -0.00000 2.01127 A10 2.15100 0.00000 0.00000 0.00000 0.00000 2.15100 A11 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 A12 1.92579 -0.00000 0.00000 -0.00000 -0.00000 1.92579 A13 2.21563 0.00000 0.00000 -0.00000 -0.00000 2.21563 A14 2.14177 0.00000 0.00000 0.00000 0.00000 2.14177 A15 1.96121 -0.00000 0.00000 -0.00000 -0.00000 1.96120 A16 1.87759 0.00000 0.00000 0.00000 0.00000 1.87759 A17 1.90844 0.00000 0.00000 -0.00000 -0.00000 1.90844 A18 1.92025 0.00000 0.00000 0.00000 0.00000 1.92025 A19 1.88301 0.00000 0.00000 0.00000 0.00000 1.88301 A20 1.91322 -0.00000 0.00000 -0.00000 -0.00000 1.91322 A21 1.83668 -0.00000 0.00000 0.00000 0.00000 1.83668 A22 1.95111 0.00000 0.00000 0.00000 0.00000 1.95111 A23 1.95709 -0.00000 0.00000 0.00000 0.00000 1.95709 A24 1.93205 0.00000 0.00000 0.00000 0.00000 1.93205 A25 1.94124 0.00000 0.00000 0.00000 0.00000 1.94125 A26 1.84783 -0.00000 0.00000 -0.00000 -0.00000 1.84783 A27 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A28 2.12471 -0.00000 0.00000 -0.00000 -0.00000 2.12471 A29 2.06449 0.00000 0.00000 0.00000 0.00000 2.06449 A30 2.07877 -0.00000 0.00000 0.00000 0.00000 2.07877 A31 2.13463 0.00000 0.00000 0.00000 0.00000 2.13463 A32 2.06800 0.00000 0.00000 -0.00000 -0.00000 2.06800 A33 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 A34 2.09014 -0.00000 0.00000 -0.00000 -0.00000 2.09014 A35 2.12551 0.00000 0.00000 -0.00000 -0.00000 2.12551 A36 2.06223 -0.00000 0.00000 -0.00000 -0.00000 2.06223 A37 2.07059 0.00000 0.00000 0.00000 0.00000 2.07059 A38 2.14851 0.00000 0.00000 0.00000 0.00000 2.14851 A39 2.10451 0.00000 0.00000 0.00000 0.00000 2.10451 A40 2.05822 0.00000 0.00000 0.00000 0.00000 2.05822 A41 2.09790 0.00000 0.00000 0.00000 0.00000 2.09790 A42 2.12628 -0.00000 0.00000 -0.00000 -0.00000 2.12628 A43 2.23152 -0.00000 0.00000 0.00000 0.00000 2.23152 A44 2.04219 0.00000 0.00000 -0.00000 -0.00000 2.04219 A45 2.00945 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2.09332 A64 2.09530 0.00000 0.00000 -0.00000 -0.00000 2.09530 A65 2.09279 -0.00000 0.00000 0.00000 0.00000 2.09279 A66 2.09509 -0.00000 0.00000 0.00000 0.00000 2.09509 A67 2.08961 0.00000 0.00000 0.00000 0.00000 2.08961 A68 2.09299 0.00000 0.00000 0.00000 0.00000 2.09299 A69 2.10059 -0.00000 0.00000 -0.00000 -0.00000 2.10059 A70 2.10656 -0.00000 0.00000 0.00000 0.00000 2.10656 A71 2.07776 -0.00000 0.00000 -0.00000 -0.00000 2.07776 A72 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A73 3.14103 0.00000 0.00000 0.00000 0.00000 3.14104 A74 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D1 -0.00587 0.00000 0.00000 0.00000 0.00000 -0.00587 D2 3.08322 0.00000 0.00000 0.00000 0.00000 3.08322 D3 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D4 3.13368 -0.00000 0.00000 0.00000 0.00000 3.13368 D5 -2.88767 0.00000 0.00000 0.00000 0.00000 -2.88766 D6 -0.78937 0.00000 0.00000 0.00000 0.00000 -0.78936 D7 1.28275 -0.00000 0.00000 0.00000 0.00000 1.28275 D8 0.00254 0.00000 0.00000 0.00000 0.00000 0.00254 D9 3.13691 0.00000 0.00000 0.00000 0.00000 3.13691 D10 -0.00479 0.00000 0.00000 -0.00000 -0.00000 -0.00479 D11 3.13760 -0.00000 0.00000 -0.00000 -0.00000 3.13760 D12 -0.00371 0.00000 0.00000 0.00000 0.00000 -0.00371 D13 -3.11301 0.00000 0.00000 0.00000 0.00000 -3.11300 D14 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D15 -3.13381 -0.00000 0.00000 -0.00000 -0.00000 -3.13381 D16 0.00565 -0.00000 0.00000 -0.00000 -0.00000 0.00565 D17 -3.13670 0.00000 0.00000 0.00000 0.00000 -3.13670 D18 3.11148 -0.00000 0.00000 -0.00000 -0.00000 3.11148 D19 -0.03087 -0.00000 0.00000 -0.00000 -0.00000 -0.03087 D20 1.78451 -0.00000 0.00000 -0.00000 -0.00000 1.78450 D21 -0.33168 -0.00000 0.00000 -0.00000 -0.00000 -0.33169 D22 -2.40829 -0.00000 0.00000 -0.00000 -0.00000 -2.40830 D23 -1.31783 -0.00000 0.00000 -0.00000 -0.00000 -1.31783 D24 2.84917 -0.00000 0.00000 -0.00000 -0.00000 2.84917 D25 0.77256 -0.00000 0.00000 -0.00000 -0.00000 0.77256 D26 0.01030 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 -3.11027 D64 0.09458 0.00000 0.00000 0.00000 0.00000 0.09459 D65 0.09164 0.00000 0.00000 0.00000 0.00000 0.09164 D66 -2.98669 0.00000 0.00000 0.00000 0.00000 -2.98669 D67 -0.04002 -0.00000 0.00000 -0.00000 -0.00000 -0.04002 D68 3.03529 -0.00000 0.00000 -0.00000 -0.00000 3.03529 D69 3.05567 -0.00000 0.00000 -0.00000 -0.00000 3.05567 D70 -0.04259 0.00000 0.00000 0.00000 0.00000 -0.04259 D71 0.07943 0.00000 0.00000 0.00001 0.00001 0.07943 D72 -3.11919 0.00000 0.00000 0.00001 0.00001 -3.11918 D73 -3.07156 -0.00000 0.00000 0.00000 0.00000 -3.07156 D74 0.01300 0.00000 0.00000 0.00000 0.00000 0.01301 D75 0.00590 -0.00000 0.00000 -0.00000 -0.00000 0.00590 D76 3.13674 -0.00000 0.00000 -0.00000 -0.00000 3.13673 D77 -3.12697 0.00000 0.00000 -0.00000 -0.00000 -3.12698 D78 0.00386 -0.00000 0.00000 -0.00000 -0.00000 0.00386 D79 -3.07754 -0.00000 0.00000 -0.00002 -0.00002 -3.07756 D80 0.06395 -0.00000 0.00000 -0.00002 -0.00002 0.06394 D81 0.07537 -0.00000 0.00000 -0.00002 -0.00002 0.07535 D82 -3.06632 0.00000 0.00000 -0.00002 -0.00002 -3.06634 D83 -3.13895 0.00000 0.00000 0.00000 0.00000 -3.13895 D84 0.00829 0.00000 0.00000 -0.00000 -0.00000 0.00829 D85 0.00274 0.00000 0.00000 -0.00000 -0.00000 0.00274 D86 -3.13320 -0.00000 0.00000 -0.00000 -0.00000 -3.13321 D87 3.13923 -0.00000 0.00000 -0.00000 -0.00000 3.13923 D88 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D89 -0.00245 -0.00000 0.00000 0.00000 0.00000 -0.00245 D90 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 D91 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13505 0.00000 0.00000 0.00000 0.00000 3.13505 D94 -0.00463 0.00000 0.00000 0.00000 0.00000 -0.00463 D95 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D96 3.14135 -0.00000 0.00000 -0.00000 -0.00000 3.14135 D97 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D98 -0.00215 -0.00000 0.00000 0.00000 0.00000 -0.00215 D99 0.00130 0.00000 0.00000 -0.00000 -0.00000 0.00130 D100 -3.14099 -0.00000 0.00000 -0.00000 -0.00000 -3.14099 D101 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D102 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D103 0.00045 -0.00000 0.00000 -0.00000 -0.00000 0.00045 D104 3.14092 -0.00000 0.00000 -0.00000 -0.00000 3.14091 D105 -3.14043 0.00000 0.00000 -0.00000 -0.00000 -3.14043 D106 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000115 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-3.155303D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188323 5.347827 7.722859 2 9 0 -0.344115 7.422898 1.453313 3 9 0 2.950021 10.166722 4.809988 4 8 0 2.719541 5.927452 5.037976 5 1 0 1.771481 5.742802 4.994548 6 7 0 5.179226 6.080583 1.628685 7 7 0 4.919251 8.144670 2.520660 8 7 0 4.750548 7.192487 3.465939 9 7 0 1.879747 7.719597 8.749509 10 7 0 -0.096632 9.160468 15.950368 11 6 0 5.173783 7.427122 1.441474 12 6 0 4.904924 5.972071 2.915311 13 6 0 4.413386 7.545209 4.822128 14 6 0 2.912842 7.320032 5.134175 15 6 0 2.012016 8.104085 4.118710 16 6 0 1.196082 7.402876 3.224943 17 6 0 0.435471 8.112356 2.306460 18 6 0 0.408427 9.509762 2.296084 19 6 0 1.248401 10.183500 3.158250 20 6 0 2.047292 9.496756 4.029122 21 6 0 2.560845 7.839701 6.471364 22 6 0 2.201611 7.117189 7.595874 23 6 0 1.753347 5.496159 9.349036 24 6 0 1.635898 6.839036 9.731222 25 6 0 1.266572 7.314692 11.074060 26 6 0 1.078561 6.427624 12.143043 27 6 0 0.727803 6.898032 13.398741 28 6 0 0.560127 8.274459 13.603989 29 6 0 0.748118 9.170791 12.542196 30 6 0 1.098283 8.689877 11.291061 31 6 0 0.197983 8.763489 14.898056 32 1 0 5.368824 7.893635 0.485275 33 1 0 4.809628 5.058641 3.484107 34 1 0 1.179774 6.320356 3.182993 35 1 0 -0.313690 10.013212 1.654349 36 1 0 2.573288 8.916982 6.600306 37 1 0 1.594806 4.613720 9.953842 38 1 0 1.209331 5.359454 12.007189 39 1 0 0.584610 6.206685 14.221893 40 1 0 0.618356 10.235448 12.703557 41 1 0 1.245167 9.375150 10.463888 42 1 0 4.669897 8.593168 4.962542 43 1 0 4.995846 6.929221 5.511908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072933 0.000000 3 F 5.682144 5.444921 0.000000 4 O 2.797634 4.946934 4.251649 0.000000 5 H 2.788090 4.454078 4.581931 0.966850 0.000000 6 N 6.827986 5.686815 5.637958 4.206752 4.801651 7 N 6.507163 5.418783 3.634224 4.011441 4.668785 8 N 5.299918 5.482640 3.727525 2.862970 3.648708 9 N 2.602791 7.633353 4.759595 4.206248 4.244900 10 N 9.351425 14.602911 11.593219 11.724485 11.627566 11 C 7.258942 5.517912 4.878259 4.605121 5.199704 12 C 5.557169 5.638683 5.000655 3.046900 3.767527 13 C 4.265399 5.830754 3.002319 2.352199 3.202821 14 C 3.334037 4.916004 2.865332 1.409220 1.951885 15 C 4.540697 3.622115 2.369006 2.466450 2.529942 16 C 5.043711 2.347612 3.636965 2.790142 2.493678 17 C 6.328704 1.345721 4.100126 4.177555 3.824333 18 C 7.066797 2.373096 3.634695 5.068744 4.830074 19 C 6.715865 3.614393 2.371503 4.879710 4.833777 20 C 5.556725 4.080994 1.368768 3.769568 3.885910 21 C 2.813262 5.813205 2.885596 2.395096 2.683481 22 C 1.773963 6.656218 4.197729 2.868200 2.973357 23 C 1.689869 8.393695 6.621869 4.439007 4.361506 24 C 2.561718 8.531421 6.084321 4.902227 4.863764 25 C 3.993586 9.755245 7.085667 6.361593 6.299702 26 C 4.683540 10.829816 8.441381 7.309238 7.214575 27 C 6.062333 12.004906 9.454590 8.649361 8.547180 28 C 6.767857 12.213998 9.307348 9.140465 9.055338 29 C 6.317851 11.278804 8.101068 8.409464 8.352567 30 C 5.008947 10.023325 6.900313 7.025707 6.984593 31 C 8.192169 13.522284 10.550445 10.565157 10.472818 32 H 8.305381 5.813464 5.451667 5.622424 6.156338 33 H 4.992183 6.022865 5.595408 2.745506 3.461191 34 H 4.751144 2.555314 4.536014 2.442584 1.991335 35 H 8.053118 2.598281 4.542404 6.110880 5.808724 36 H 3.761275 6.102054 2.215630 3.376323 3.646475 37 H 2.422490 9.160234 7.689712 5.211205 5.089267 38 H 4.394774 10.865326 8.828337 7.153551 7.045573 39 H 6.748850 12.859951 10.481461 9.432934 9.314921 40 H 7.152690 11.636356 8.231028 9.040738 8.996799 41 H 4.962067 9.355617 5.958163 6.595524 6.586702 42 H 4.930496 6.230934 2.336091 3.303880 4.065271 43 H 3.907851 6.725406 3.893521 2.531742 3.474447 6 7 8 9 10 6 N 0.000000 7 N 2.263551 0.000000 8 N 2.189885 1.352282 0.000000 9 N 8.017423 6.943907 6.036179 0.000000 10 N 15.570195 14.371777 13.536213 7.604903 0.000000 11 C 1.359502 1.320721 2.081500 8.021446 15.533505 12 C 1.320008 2.208199 1.347753 6.800252 14.321109 13 C 3.595791 2.431462 1.441298 4.676972 12.115571 14 C 4.354445 3.396493 2.485245 3.781214 11.376914 15 C 4.508437 3.317744 2.959168 4.648615 12.064430 16 C 4.490204 3.861122 3.568833 5.575710 12.911107 17 C 5.204872 4.489010 4.561846 6.614611 13.694448 18 C 5.913139 4.718203 5.058887 6.856834 13.668085 19 C 5.884291 4.247174 4.615828 6.142605 12.903255 20 C 5.219325 3.514505 3.596447 5.046625 12.117161 21 C 5.779443 4.611198 3.774422 2.380812 9.932679 22 C 6.748932 5.847998 4.853773 1.340659 8.902498 23 C 8.466523 7.978990 6.817006 2.306314 7.773491 24 C 8.875896 8.029775 7.005693 1.341123 6.860647 25 C 10.297912 9.337643 8.368782 2.437923 5.389211 26 C 11.291041 10.501875 9.453075 3.718489 4.831692 27 C 12.610218 11.724120 10.720528 4.859763 3.508435 28 C 13.021408 11.910457 11.023173 5.061150 2.592651 29 C 12.177389 10.903323 10.114918 4.215568 3.511317 30 C 10.808516 9.582118 8.764345 2.830479 4.833055 31 C 14.425219 13.261720 12.405127 6.459308 1.162649 32 H 2.151857 2.099506 3.123817 8.972264 16.451297 33 H 2.150246 3.234783 2.134740 6.587060 14.010854 34 H 4.297556 4.213134 3.686610 5.782209 13.141587 35 H 6.755617 5.623666 6.073290 7.772589 14.323074 36 H 6.289124 4.769016 4.187911 2.556131 9.726840 37 H 9.181937 8.875344 7.661698 3.343363 7.713120 38 H 11.135234 10.560074 9.426196 4.078260 5.630445 39 H 13.405793 12.627896 11.576588 5.823510 3.489492 40 H 12.677429 11.249908 10.567317 4.853360 3.494077 41 H 10.217231 8.837864 8.125454 2.466301 5.652254 42 H 4.205603 2.495218 2.051398 4.784264 11.990577 43 H 3.979099 3.229667 2.077370 4.562547 11.826802 11 12 13 14 15 11 C 0.000000 12 C 2.088457 0.000000 13 C 3.467127 2.520382 0.000000 14 C 4.331208 3.272423 1.549100 0.000000 15 C 4.197933 3.789799 2.563926 1.567608 0.000000 16 C 4.359295 3.987303 3.594761 2.568909 1.398665 17 C 4.865116 4.992748 4.740681 3.842020 2.402044 18 C 5.270329 5.754754 5.126409 4.372845 2.805244 19 C 5.094464 5.582590 4.443670 3.856694 2.414447 20 C 4.555684 4.672264 3.167933 2.590067 1.395995 21 C 5.683086 4.650620 2.497722 1.477170 2.430245 22 C 6.841528 5.525113 3.573348 2.570400 3.619472 23 C 8.829356 7.179955 5.636249 4.736665 5.850171 24 C 9.032297 7.608864 5.684393 4.795288 5.765597 25 C 10.395463 9.033572 7.003016 6.163803 7.039582 26 C 11.501887 9.999981 8.121936 7.299671 8.250562 27 C 12.768042 11.322900 9.357385 8.558944 9.445779 28 C 13.035742 11.765463 9.617718 8.842169 9.597266 29 C 12.076958 10.963018 8.699204 7.936631 8.584312 30 C 10.733993 9.593237 7.358483 6.563257 7.254011 31 C 14.409165 13.173211 10.989911 10.236571 10.950790 32 H 1.081662 3.132520 4.454498 5.288964 4.951192 33 H 3.148755 1.080261 2.851372 3.381481 4.183788 34 H 4.495546 3.750960 3.826653 2.794636 2.179423 35 H 6.070052 6.719731 6.202509 5.456457 3.889313 36 H 5.966222 5.261960 2.903384 2.194330 2.670982 37 H 9.653222 7.895753 6.547709 5.682475 6.812156 38 H 11.472857 9.833360 8.165083 7.347389 8.390792 39 H 13.634115 12.106154 10.237517 9.447053 10.378435 40 H 12.468886 11.504817 9.151861 8.429700 8.954584 41 H 10.031590 9.052944 6.724266 5.950671 6.516513 42 H 3.743191 3.334148 1.087995 2.176597 2.831180 43 H 4.104631 2.768884 1.092930 2.152747 3.496361 16 17 18 19 20 16 C 0.000000 17 C 1.387625 0.000000 18 C 2.433546 1.397706 0.000000 19 C 2.781915 2.382444 1.379423 0.000000 20 C 2.399083 2.735342 2.385260 1.366843 0.000000 21 C 3.548612 4.683800 4.985476 4.265282 2.995683 22 C 4.494190 5.664584 6.085038 5.477534 4.290440 23 C 6.438216 7.627526 8.225688 7.781514 6.662782 24 C 6.545458 7.628202 7.995045 7.385090 6.304496 25 C 7.849929 8.842952 9.088872 8.419646 7.416338 26 C 8.972036 10.000512 10.339789 9.739709 8.728901 27 C 10.197074 11.162381 11.410176 10.767218 9.812450 28 C 10.434974 11.299379 11.376190 10.641034 9.766460 29 C 9.494071 10.295063 10.257343 9.451682 8.617803 30 C 8.168733 9.027508 9.058572 8.270191 7.368000 31 C 11.794449 12.610656 12.625802 11.871935 11.049495 32 H 5.015815 5.263319 5.522358 5.419056 5.114824 33 H 4.315127 5.463083 6.371377 6.249216 5.255893 34 H 1.083455 2.129216 3.399102 3.863832 3.399712 35 H 3.400004 2.144701 1.089376 2.175051 3.388290 36 H 3.947441 4.863620 4.854311 3.899633 2.687712 37 H 7.294960 8.489226 9.166241 8.793321 7.690974 38 H 9.016850 10.113430 10.591131 10.078524 9.026017 39 H 11.078704 12.067782 12.376036 11.775392 10.810022 40 H 9.909659 10.613227 10.434854 9.566218 8.822320 41 H 7.502973 8.294208 8.211655 7.350223 6.485708 42 H 4.062442 5.021585 5.109821 4.182255 2.926739 43 H 4.460130 5.698397 6.168073 5.493030 4.181490 21 22 23 24 25 21 C 0.000000 22 C 1.384050 0.000000 23 C 3.798056 2.429456 0.000000 24 C 3.533204 2.226457 1.401135 0.000000 25 C 4.809946 3.607088 2.553374 1.471687 0.000000 26 C 6.029847 4.734288 3.021495 2.509335 1.401771 27 C 7.227401 5.991110 4.406483 3.778731 2.422400 28 C 7.420662 6.334918 5.219899 4.268026 2.796562 29 C 6.474007 5.549416 4.970882 3.758564 2.422668 30 C 5.107971 4.164743 3.794787 2.479464 1.402336 31 C 8.800320 7.748979 6.624667 5.698007 4.226563 32 H 6.612180 7.822706 9.868425 10.026687 11.370401 33 H 4.659938 5.286398 6.627946 7.229718 8.674699 34 H 3.876744 4.599197 6.247269 6.584556 7.953940 35 H 6.015874 7.072157 9.158855 8.894503 9.925230 36 H 1.085042 2.090109 4.464286 3.872880 4.928419 37 H 4.844360 3.492217 1.081491 2.236801 2.942427 38 H 6.214786 4.851180 2.716692 2.747935 2.167247 39 H 8.163513 6.880976 5.061178 4.655233 3.406113 40 H 6.953639 6.190206 5.916238 4.626638 3.406796 41 H 4.475361 3.773417 4.067888 2.668585 2.149013 42 H 2.700437 3.899408 6.110569 5.917976 7.111102 43 H 2.771058 3.490845 5.224081 5.394441 6.707728 26 27 28 29 30 26 C 0.000000 27 C 1.386035 0.000000 28 C 2.411211 1.401711 0.000000 29 C 2.791680 2.428892 1.402197 0.000000 30 C 2.417447 2.791108 2.410772 1.385363 0.000000 31 C 3.717766 2.451242 1.430002 2.453287 3.718382 32 H 12.508360 13.758194 13.977455 12.975029 11.646310 33 H 9.527441 10.878631 11.437297 10.744981 9.375953 34 H 8.961263 10.242045 10.620717 9.793159 8.447605 35 H 11.171728 12.195073 12.107053 10.971888 9.829095 36 H 6.257239 7.328076 7.315547 6.221071 4.922438 37 H 2.889525 4.223400 5.272110 5.308799 4.318535 38 H 1.084686 2.129673 3.386516 3.876240 3.408356 39 H 2.148120 1.084455 2.158262 3.410871 3.875549 40 H 3.876272 3.410808 2.158622 1.084606 2.148083 41 H 3.396355 3.875196 3.397210 2.146668 1.084153 42 H 8.315459 9.464832 9.574257 8.553663 7.267457 43 H 7.718074 8.967681 9.325613 8.514269 7.189542 31 32 33 34 35 31 C 0.000000 32 H 15.336965 0.000000 33 H 12.855792 4.164478 0.000000 34 H 12.007310 5.225039 3.854664 0.000000 35 H 13.312377 6.176594 7.358272 4.266658 0.000000 36 H 8.632397 6.801166 5.440469 4.512469 5.830854 37 H 6.604313 10.707698 7.238128 6.994944 10.083573 38 H 4.579016 12.509115 9.257189 8.876409 11.452439 39 H 2.672812 14.643400 11.596070 11.055516 13.162057 40 H 2.675669 13.316810 11.373845 10.309426 11.090676 41 H 4.597017 10.898264 8.947345 7.896041 8.969122 42 H 10.896855 4.585168 3.833820 4.529175 6.147911 43 H 10.699710 5.131885 2.765089 4.511869 7.251409 36 37 38 39 40 36 H 0.000000 37 H 5.542715 0.000000 38 H 6.614436 2.218321 0.000000 39 H 8.330014 4.666294 2.452140 0.000000 40 H 6.542918 6.333894 4.960796 4.305510 0.000000 41 H 4.111094 4.801417 4.302194 4.959648 2.479742 42 H 2.680092 7.085566 8.488785 10.398098 8.890184 43 H 3.317317 6.054700 7.680530 9.790041 9.045074 41 42 43 41 H 0.000000 42 H 6.527257 0.000000 43 H 6.676247 1.782348 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): 0.3150507 0.0583377 0.0552083 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 2801.3846361069 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-83015.chk" B after Tr= 0.000023 -0.000013 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= 37192323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 35. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 2445 2051. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 35. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2017 725. Error on total polarization charges = 0.00821 SCF Done: E(RAPF) = -1753.54017657 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 0.000000416 0.000000034 0.000000163 2 9 -0.000001127 -0.000000477 0.000000505 3 9 -0.000000784 0.000000039 -0.000000209 4 8 -0.000000202 -0.000000042 -0.000000101 5 1 -0.000000118 -0.000000065 0.000000131 6 7 -0.000000911 0.000000191 -0.000000560 7 7 -0.000000984 0.000000280 -0.000000613 8 7 -0.000000652 0.000000198 -0.000000556 9 7 0.000000357 -0.000000101 0.000000192 10 7 0.000001691 -0.000000056 0.000000446 11 6 -0.000001113 0.000000274 -0.000000599 12 6 -0.000000647 0.000000215 -0.000000555 13 6 -0.000000393 0.000000222 -0.000000448 14 6 -0.000000386 0.000000021 -0.000000106 15 6 -0.000000504 -0.000000121 0.000000187 16 6 -0.000000799 -0.000000314 0.000000142 17 6 -0.000001106 -0.000000362 0.000000245 18 6 -0.000001282 -0.000000445 0.000000243 19 6 -0.000001018 0.000000128 0.000000234 20 6 -0.000000775 -0.000000067 -0.000000035 21 6 -0.000000168 0.000000026 0.000000036 22 6 0.000000196 0.000000023 -0.000000063 23 6 0.000000771 0.000000078 0.000000065 24 6 0.000000659 0.000000055 0.000000065 25 6 0.000000908 -0.000000046 0.000000171 26 6 0.000001260 -0.000000001 0.000000144 27 6 0.000001457 -0.000000140 0.000000295 28 6 0.000001320 -0.000000037 0.000000289 29 6 0.000000988 0.000000042 0.000000153 30 6 0.000000783 -0.000000090 0.000000166 31 6 0.000001476 0.000000004 0.000000509 32 1 -0.000001369 0.000000241 -0.000000677 33 1 -0.000000395 0.000000270 -0.000000497 34 1 -0.000000614 -0.000000238 0.000000243 35 1 -0.000001411 -0.000000421 0.000000417 36 1 -0.000000218 0.000000038 -0.000000131 37 1 0.000001046 0.000000076 0.000000144 38 1 0.000001341 0.000000058 0.000000275 39 1 0.000001697 -0.000000017 0.000000385 40 1 0.000000873 -0.000000041 0.000000268 41 1 0.000000511 -0.000000034 0.000000167 42 1 -0.000000535 0.000000277 -0.000000549 43 1 -0.000000238 0.000000329 -0.000000579 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001697 RMS 0.000000586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000282 RMS 0.000000046 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 71 DE= 6.18D-11 DEPred=-3.16D-12 R=-1.96D+01 Trust test=-1.96D+01 RLast= 4.72D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 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 --- 0.00064 0.00322 0.00461 0.00560 0.00872 Eigenvalues --- 0.01195 0.01504 0.01532 0.01709 0.01786 Eigenvalues --- 0.01816 0.01878 0.01930 0.02025 0.02063 Eigenvalues --- 0.02064 0.02108 0.02127 0.02132 0.02170 Eigenvalues --- 0.02171 0.02179 0.02201 0.02207 0.02248 Eigenvalues --- 0.02296 0.02339 0.02456 0.02478 0.02495 Eigenvalues --- 0.02524 0.03879 0.04474 0.04878 0.05496 Eigenvalues --- 0.05770 0.06263 0.06522 0.07179 0.07346 Eigenvalues --- 0.07707 0.08346 0.09441 0.11943 0.12735 Eigenvalues --- 0.15055 0.15672 0.15852 0.15935 0.15960 Eigenvalues --- 0.15993 0.16003 0.16006 0.16020 0.16064 Eigenvalues --- 0.16186 0.16652 0.18797 0.20731 0.22034 Eigenvalues --- 0.22674 0.22962 0.23093 0.23343 0.23719 Eigenvalues --- 0.23903 0.24240 0.24352 0.24748 0.24974 Eigenvalues --- 0.25048 0.25129 0.25412 0.25815 0.25967 Eigenvalues --- 0.27358 0.28297 0.31593 0.33107 0.34312 Eigenvalues --- 0.34438 0.34653 0.34970 0.35215 0.35324 Eigenvalues --- 0.35356 0.35381 0.35445 0.35534 0.35694 Eigenvalues --- 0.35834 0.35923 0.36287 0.37008 0.39768 Eigenvalues --- 0.40330 0.40912 0.41456 0.41689 0.42380 Eigenvalues --- 0.43120 0.44015 0.44740 0.45518 0.45669 Eigenvalues --- 0.46252 0.46542 0.46750 0.47181 0.48437 Eigenvalues --- 0.49486 0.50022 0.51526 0.51934 0.52190 Eigenvalues --- 0.53303 0.54184 0.54588 0.55757 0.56915 Eigenvalues --- 0.59846 0.66260 1.26296 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-2.01743320D-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= 6.39299939D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004076 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35230 -0.00000 0.00000 0.00000 0.00000 3.35230 R2 3.19339 -0.00000 0.00000 -0.00000 -0.00000 3.19339 R3 2.54304 0.00000 0.00000 0.00000 0.00000 2.54305 R4 2.58660 -0.00000 0.00000 0.00000 0.00000 2.58660 R5 1.82708 -0.00000 0.00000 -0.00000 -0.00000 1.82708 R6 2.66304 0.00000 0.00000 0.00000 0.00000 2.66304 R7 2.56909 0.00000 0.00000 0.00000 0.00000 2.56909 R8 2.49445 -0.00000 0.00000 -0.00000 -0.00000 2.49445 R9 2.55544 0.00000 0.00000 0.00000 0.00000 2.55544 R10 2.49580 -0.00000 0.00000 -0.00000 -0.00000 2.49580 R11 2.54688 0.00000 0.00000 0.00000 0.00000 2.54688 R12 2.72366 0.00000 0.00000 0.00000 0.00000 2.72366 R13 2.53348 -0.00000 0.00000 0.00000 0.00000 2.53348 R14 2.53435 -0.00000 0.00000 -0.00000 -0.00000 2.53435 R15 2.19709 0.00000 0.00000 0.00000 0.00000 2.19709 R16 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 R17 2.04140 -0.00000 0.00000 -0.00000 -0.00000 2.04140 R18 2.92737 0.00000 0.00000 0.00000 0.00000 2.92738 R19 2.05601 0.00000 0.00000 0.00000 0.00000 2.05601 R20 2.06534 -0.00000 0.00000 -0.00000 -0.00000 2.06534 R21 2.96235 0.00000 0.00000 -0.00000 -0.00000 2.96235 R22 2.79145 0.00000 0.00000 0.00000 0.00000 2.79145 R23 2.64309 0.00000 0.00000 0.00000 0.00000 2.64309 R24 2.63805 0.00000 0.00000 0.00000 0.00000 2.63805 R25 2.62223 0.00000 0.00000 0.00000 0.00000 2.62223 R26 2.04743 0.00000 0.00000 0.00000 0.00000 2.04743 R27 2.64128 0.00000 0.00000 -0.00000 -0.00000 2.64128 R28 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R29 2.05862 0.00000 0.00000 0.00000 0.00000 2.05862 R30 2.58296 0.00000 0.00000 0.00000 0.00000 2.58296 R31 2.61547 -0.00000 0.00000 -0.00000 -0.00000 2.61547 R32 2.05043 -0.00000 0.00000 -0.00000 -0.00000 2.05043 R33 2.64776 -0.00000 0.00000 -0.00000 -0.00000 2.64776 R34 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04372 R35 2.78109 -0.00000 0.00000 -0.00000 -0.00000 2.78109 R36 2.64896 -0.00000 0.00000 -0.00000 -0.00000 2.64896 R37 2.65003 -0.00000 0.00000 -0.00000 -0.00000 2.65003 R38 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R39 2.04976 -0.00000 0.00000 0.00000 0.00000 2.04976 R40 2.64885 0.00000 0.00000 0.00000 0.00000 2.64885 R41 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 R42 2.64977 0.00000 0.00000 0.00000 0.00000 2.64977 R43 2.70231 0.00000 0.00000 0.00000 0.00000 2.70231 R44 2.61796 0.00000 0.00000 0.00000 0.00000 2.61796 R45 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R46 2.04875 -0.00000 0.00000 0.00000 0.00000 2.04875 A1 1.55406 -0.00000 0.00000 -0.00000 -0.00000 1.55406 A2 1.90318 -0.00000 0.00000 -0.00000 -0.00000 1.90318 A3 1.78730 -0.00000 0.00000 -0.00000 -0.00000 1.78730 A4 1.78511 -0.00000 0.00000 -0.00000 -0.00000 1.78511 A5 1.91530 0.00000 0.00000 0.00000 0.00000 1.91530 A6 2.11135 0.00000 0.00000 -0.00000 -0.00000 2.11135 A7 2.25599 -0.00000 0.00000 0.00000 0.00000 2.25599 A8 1.95899 -0.00000 0.00000 -0.00000 -0.00000 1.95899 A9 2.01127 0.00000 0.00000 0.00000 0.00000 2.01127 A10 2.15100 -0.00000 0.00000 -0.00000 -0.00000 2.15100 A11 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A12 1.92579 0.00000 0.00000 0.00000 0.00000 1.92579 A13 2.21563 0.00000 0.00000 0.00000 0.00000 2.21563 A14 2.14177 -0.00000 0.00000 -0.00000 -0.00000 2.14177 A15 1.96120 0.00000 0.00000 0.00000 0.00000 1.96121 A16 1.87759 -0.00000 0.00000 -0.00000 -0.00000 1.87759 A17 1.90844 -0.00000 0.00000 0.00000 0.00000 1.90844 A18 1.92025 -0.00000 0.00000 -0.00000 -0.00000 1.92025 A19 1.88301 -0.00000 0.00000 -0.00000 -0.00000 1.88301 A20 1.91322 0.00000 0.00000 0.00000 0.00000 1.91322 A21 1.83668 -0.00000 0.00000 -0.00000 -0.00000 1.83668 A22 1.95111 0.00000 0.00000 0.00000 0.00000 1.95111 A23 1.95709 0.00000 0.00000 -0.00000 -0.00000 1.95709 A24 1.93205 -0.00000 0.00000 -0.00000 -0.00000 1.93205 A25 1.94125 -0.00000 0.00000 -0.00000 -0.00000 1.94124 A26 1.84783 0.00000 0.00000 0.00000 0.00000 1.84784 A27 2.09257 0.00000 0.00000 -0.00000 -0.00000 2.09257 A28 2.12471 -0.00000 0.00000 0.00000 0.00000 2.12471 A29 2.06449 -0.00000 0.00000 -0.00000 -0.00000 2.06449 A30 2.07877 0.00000 0.00000 0.00000 0.00000 2.07877 A31 2.13463 -0.00000 0.00000 -0.00000 -0.00000 2.13463 A32 2.06800 0.00000 0.00000 0.00000 0.00000 2.06800 A33 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 A34 2.09014 0.00000 0.00000 0.00000 0.00000 2.09014 A35 2.12551 -0.00000 0.00000 0.00000 0.00000 2.12551 A36 2.06223 0.00000 0.00000 0.00000 0.00000 2.06223 A37 2.07059 -0.00000 0.00000 -0.00000 -0.00000 2.07059 A38 2.14851 -0.00000 0.00000 -0.00000 -0.00000 2.14851 A39 2.10451 -0.00000 0.00000 -0.00000 -0.00000 2.10451 A40 2.05822 -0.00000 0.00000 -0.00000 -0.00000 2.05822 A41 2.09790 -0.00000 0.00000 -0.00000 -0.00000 2.09790 A42 2.12628 0.00000 0.00000 0.00000 0.00000 2.12628 A43 2.23152 0.00000 0.00000 -0.00000 -0.00000 2.23152 A44 2.04219 -0.00000 0.00000 0.00000 0.00000 2.04219 A45 2.00945 0.00000 0.00000 0.00000 0.00000 2.00945 A46 1.96576 0.00000 0.00000 0.00000 0.00000 1.96576 A47 2.19048 -0.00000 0.00000 -0.00000 -0.00000 2.19048 A48 2.12573 -0.00000 0.00000 -0.00000 -0.00000 2.12573 A49 1.94786 0.00000 0.00000 0.00000 0.00000 1.94786 A50 2.09933 -0.00000 0.00000 0.00000 0.00000 2.09933 A51 2.23596 -0.00000 0.00000 -0.00000 -0.00000 2.23596 A52 1.99805 0.00000 0.00000 0.00000 0.00000 1.99805 A53 2.09594 0.00000 0.00000 0.00000 0.00000 2.09594 A54 2.18914 -0.00000 0.00000 -0.00000 -0.00000 2.18914 A55 2.12346 -0.00000 0.00000 -0.00000 -0.00000 2.12346 A56 2.08089 -0.00000 0.00000 0.00000 0.00000 2.08089 A57 2.07884 0.00000 0.00000 0.00000 0.00000 2.07884 A58 2.10604 0.00000 0.00000 -0.00000 -0.00000 2.10604 A59 2.10773 0.00000 0.00000 -0.00000 -0.00000 2.10773 A60 2.06940 -0.00000 0.00000 0.00000 0.00000 2.06940 A61 2.09001 -0.00000 0.00000 -0.00000 -0.00000 2.09001 A62 2.09985 0.00000 0.00000 0.00000 0.00000 2.09986 A63 2.09332 -0.00000 0.00000 -0.00000 -0.00000 2.09332 A64 2.09530 -0.00000 0.00000 0.00000 0.00000 2.09530 A65 2.09279 0.00000 0.00000 -0.00000 -0.00000 2.09279 A66 2.09509 0.00000 0.00000 -0.00000 -0.00000 2.09509 A67 2.08961 -0.00000 0.00000 -0.00000 -0.00000 2.08961 A68 2.09299 -0.00000 0.00000 -0.00000 -0.00000 2.09299 A69 2.10059 0.00000 0.00000 0.00000 0.00000 2.10059 A70 2.10656 0.00000 0.00000 -0.00000 -0.00000 2.10656 A71 2.07776 -0.00000 0.00000 0.00000 0.00000 2.07776 A72 2.09887 -0.00000 0.00000 0.00000 0.00000 2.09887 A73 3.14104 -0.00000 0.00000 -0.00000 -0.00000 3.14103 A74 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D1 -0.00587 -0.00000 0.00000 -0.00000 -0.00000 -0.00587 D2 3.08322 -0.00000 0.00000 -0.00001 -0.00001 3.08322 D3 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00002 D4 3.13368 0.00000 0.00000 -0.00000 -0.00000 3.13367 D5 -2.88766 -0.00000 0.00000 -0.00001 -0.00001 -2.88767 D6 -0.78936 -0.00000 0.00000 -0.00001 -0.00001 -0.78937 D7 1.28275 0.00000 0.00000 -0.00000 -0.00000 1.28275 D8 0.00254 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0.00000 0.01030 D27 -3.08101 0.00000 0.00000 0.00001 0.00001 -3.08101 D28 -0.01048 -0.00000 0.00000 -0.00000 -0.00000 -0.01049 D29 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D30 1.13830 -0.00000 0.00000 -0.00000 -0.00000 1.13830 D31 -0.97254 -0.00000 0.00000 -0.00000 -0.00000 -0.97254 D32 -3.02177 -0.00000 0.00000 -0.00000 -0.00000 -3.02178 D33 -3.05331 0.00000 0.00000 -0.00000 -0.00000 -3.05331 D34 1.11904 0.00000 0.00000 -0.00000 -0.00000 1.11904 D35 -0.93020 0.00000 0.00000 -0.00000 -0.00000 -0.93020 D36 -0.96680 -0.00000 0.00000 -0.00000 -0.00000 -0.96681 D37 -3.07764 -0.00000 0.00000 -0.00000 -0.00000 -3.07764 D38 1.15631 -0.00000 0.00000 -0.00000 -0.00000 1.15630 D39 -0.04753 0.00000 0.00000 -0.00000 -0.00000 -0.04753 D40 -3.13099 0.00000 0.00000 -0.00000 -0.00000 -3.13099 D41 1.99402 -0.00000 0.00000 -0.00001 -0.00001 1.99401 D42 -1.08944 -0.00000 0.00000 -0.00000 -0.00000 -1.08945 D43 -2.18343 -0.00000 0.00000 -0.00001 -0.00001 -2.18344 D44 1.01630 -0.00000 0.00000 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-3.13865 D63 -3.11027 0.00000 0.00000 -0.00000 -0.00000 -3.11027 D64 0.09459 -0.00000 0.00000 -0.00000 -0.00000 0.09458 D65 0.09164 -0.00000 0.00000 -0.00000 -0.00000 0.09164 D66 -2.98669 -0.00000 0.00000 -0.00000 -0.00000 -2.98669 D67 -0.04002 0.00000 0.00000 0.00000 0.00000 -0.04002 D68 3.03529 0.00000 0.00000 0.00000 0.00000 3.03529 D69 3.05567 0.00000 0.00000 0.00000 0.00000 3.05567 D70 -0.04259 -0.00000 0.00000 0.00000 0.00000 -0.04259 D71 0.07943 -0.00000 0.00000 -0.00001 -0.00001 0.07943 D72 -3.11918 -0.00000 0.00000 -0.00001 -0.00001 -3.11919 D73 -3.07156 0.00000 0.00000 -0.00000 -0.00000 -3.07156 D74 0.01301 -0.00000 0.00000 -0.00000 -0.00000 0.01300 D75 0.00590 0.00000 0.00000 0.00000 0.00000 0.00590 D76 3.13673 0.00000 0.00000 0.00000 0.00000 3.13674 D77 -3.12698 -0.00000 0.00000 0.00000 0.00000 -3.12697 D78 0.00386 0.00000 0.00000 0.00000 0.00000 0.00386 D79 -3.07756 0.00000 0.00000 0.00005 0.00005 -3.07751 D80 0.06394 0.00000 0.00000 0.00005 0.00005 0.06398 D81 0.07535 0.00000 0.00000 0.00005 0.00005 0.07540 D82 -3.06634 -0.00000 0.00000 0.00005 0.00005 -3.06629 D83 -3.13895 -0.00000 0.00000 -0.00000 -0.00000 -3.13895 D84 0.00829 -0.00000 0.00000 0.00000 0.00000 0.00829 D85 0.00274 -0.00000 0.00000 0.00000 0.00000 0.00274 D86 -3.13321 0.00000 0.00000 0.00001 0.00001 -3.13320 D87 3.13923 0.00000 0.00000 0.00000 0.00000 3.13923 D88 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D89 -0.00245 0.00000 0.00000 -0.00000 -0.00000 -0.00245 D90 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 D91 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00102 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13505 -0.00000 0.00000 -0.00000 -0.00000 3.13504 D94 -0.00463 -0.00000 0.00000 -0.00000 -0.00000 -0.00463 D95 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00102 D96 3.14135 0.00000 0.00000 0.00000 0.00000 3.14135 D97 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D98 -0.00215 0.00000 0.00000 -0.00000 -0.00000 -0.00215 D99 0.00130 -0.00000 0.00000 0.00000 0.00000 0.00130 D100 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D101 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D102 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D103 0.00045 0.00000 0.00000 0.00000 0.00000 0.00045 D104 3.14091 0.00000 0.00000 0.00000 0.00000 3.14092 D105 -3.14043 -0.00000 0.00000 0.00000 0.00000 -3.14043 D106 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 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 0.000041 0.000004 NO Predicted change in Energy=-6.909394D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188295 5.347830 7.722854 2 9 0 -0.344085 7.422922 1.453265 3 9 0 2.950014 10.166725 4.809994 4 8 0 2.719510 5.927455 5.037972 5 1 0 1.771449 5.742812 4.994539 6 7 0 5.179231 6.080567 1.628708 7 7 0 4.919264 8.144657 2.520678 8 7 0 4.750541 7.192475 3.465956 9 7 0 1.879726 7.719600 8.749508 10 7 0 -0.096593 9.160457 15.950387 11 6 0 5.173802 7.427105 1.441496 12 6 0 4.904913 5.972057 2.915330 13 6 0 4.413368 7.545201 4.822141 14 6 0 2.912819 7.320035 5.134173 15 6 0 2.012010 8.104094 4.118698 16 6 0 1.196086 7.402890 3.224918 17 6 0 0.435491 8.112375 2.306425 18 6 0 0.408455 9.509781 2.296050 19 6 0 1.248420 10.183514 3.158230 20 6 0 2.047294 9.496765 4.029113 21 6 0 2.560816 7.839704 6.471361 22 6 0 2.201584 7.117193 7.595871 23 6 0 1.753330 5.496161 9.349034 24 6 0 1.635886 6.839038 9.731222 25 6 0 1.266570 7.314691 11.074063 26 6 0 1.078627 6.427626 12.143060 27 6 0 0.727879 6.898031 13.398762 28 6 0 0.560145 8.274453 13.604000 29 6 0 0.748069 9.170782 12.542192 30 6 0 1.098226 8.689872 11.291054 31 6 0 0.198012 8.763480 14.898071 32 1 0 5.368859 7.893616 0.485299 33 1 0 4.809603 5.058629 3.484126 34 1 0 1.179773 6.320370 3.182967 35 1 0 -0.313648 10.013235 1.654302 36 1 0 2.573261 8.916986 6.600303 37 1 0 1.594790 4.613723 9.953840 38 1 0 1.209447 5.359461 12.007214 39 1 0 0.584739 6.206686 14.221925 40 1 0 0.618264 10.235435 12.703546 41 1 0 1.245058 9.375142 10.463870 42 1 0 4.669884 8.593159 4.962556 43 1 0 4.995817 6.929211 5.511927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072956 0.000000 3 F 5.682141 5.444922 0.000000 4 O 2.797633 4.946934 4.251649 0.000000 5 H 2.788095 4.454085 4.581930 0.966850 0.000000 6 N 6.827974 5.686803 5.637968 4.206751 4.801654 7 N 6.507155 5.418775 3.634236 4.011442 4.668789 8 N 5.299906 5.482631 3.727533 2.862970 3.648710 9 N 2.602792 7.633382 4.759592 4.206248 4.244904 10 N 9.351424 14.602973 11.593220 11.724485 11.627574 11 C 7.258933 5.517902 4.878271 4.605121 5.199709 12 C 5.557155 5.638672 5.000662 3.046898 3.767528 13 C 4.265387 5.830749 3.002323 2.352199 3.202822 14 C 3.334036 4.916004 2.865331 1.409220 1.951885 15 C 4.540705 3.622115 2.369006 2.466450 2.529944 16 C 5.043727 2.347612 3.636965 2.790142 2.493684 17 C 6.328723 1.345722 4.100127 4.177555 3.824339 18 C 7.066815 2.373096 3.634695 5.068744 4.830078 19 C 6.715877 3.614394 2.371503 4.879710 4.833780 20 C 5.556732 4.080994 1.368768 3.769568 3.885911 21 C 2.813262 5.813213 2.885593 2.395096 2.683479 22 C 1.773963 6.656238 4.197727 2.868200 2.973359 23 C 1.689869 8.393731 6.621866 4.439006 4.361512 24 C 2.561718 8.531458 6.084318 4.902226 4.863770 25 C 3.993585 9.755290 7.085665 6.361592 6.299708 26 C 4.683539 10.829886 8.441375 7.309237 7.214591 27 C 6.062332 12.004979 9.454586 8.649360 8.547194 28 C 6.767855 12.214053 9.307347 9.140465 9.055345 29 C 6.317850 11.278835 8.101072 8.409463 8.352566 30 C 5.008946 10.023349 6.900316 7.025706 6.984590 31 C 8.192168 13.522343 10.550446 10.565157 10.472826 32 H 8.305373 5.813454 5.451681 5.622426 6.156344 33 H 4.992165 6.022854 5.595413 2.745502 3.461190 34 H 4.751160 2.555315 4.536013 2.442583 1.991342 35 H 8.053139 2.598281 4.542405 6.110881 5.808728 36 H 3.761275 6.102060 2.215627 3.376323 3.646472 37 H 2.422490 9.160273 7.689709 5.211204 5.089274 38 H 4.394772 10.865412 8.828327 7.153548 7.045596 39 H 6.748848 12.860040 10.481455 9.432933 9.314940 40 H 7.152690 11.636372 8.231036 9.040738 8.996793 41 H 4.962067 9.355616 5.958171 6.595524 6.586691 42 H 4.930486 6.230928 2.336095 3.303880 4.065271 43 H 3.907831 6.725403 3.893523 2.531743 3.474447 6 7 8 9 10 6 N 0.000000 7 N 2.263551 0.000000 8 N 2.189885 1.352282 0.000000 9 N 8.017416 6.943903 6.036172 0.000000 10 N 15.570181 14.371769 13.536199 7.604904 0.000000 11 C 1.359502 1.320721 2.081500 8.021443 15.533496 12 C 1.320008 2.208199 1.347753 6.800243 14.321092 13 C 3.595791 2.431462 1.441298 4.676962 12.115554 14 C 4.354446 3.396496 2.485246 3.781214 11.376915 15 C 4.508437 3.317746 2.959168 4.648627 12.064450 16 C 4.490198 3.861118 3.568827 5.575730 12.911143 17 C 5.204865 4.489005 4.561840 6.614636 13.694498 18 C 5.913135 4.718201 5.058883 6.856859 13.668139 19 C 5.884292 4.247177 4.615828 6.142623 12.903294 20 C 5.219328 3.514511 3.596449 5.046636 12.117183 21 C 5.779442 4.611201 3.774422 2.380811 9.932680 22 C 6.748927 5.847995 4.853766 1.340659 8.902499 23 C 8.466509 7.978979 6.816991 2.306314 7.773489 24 C 8.875884 8.029767 7.005680 1.341122 6.860647 25 C 10.297899 9.337634 8.368769 2.437923 5.389211 26 C 11.291014 10.501853 9.453046 3.718487 4.831692 27 C 12.610193 11.724099 10.720501 4.859762 3.508435 28 C 13.021395 11.910449 11.023159 5.061150 2.592651 29 C 12.177388 10.903328 10.114917 4.215570 3.511317 30 C 10.808516 9.582124 8.764347 2.830482 4.833055 31 C 14.425206 13.261712 12.405113 6.459309 1.162649 32 H 2.151857 2.099506 3.123817 8.972262 16.451292 33 H 2.150246 3.234783 2.134740 6.587047 14.010832 34 H 4.297545 4.213127 3.686602 5.782228 13.141621 35 H 6.755609 5.623661 6.073285 7.772619 14.323142 36 H 6.289127 4.769021 4.187913 2.556131 9.726842 37 H 9.181921 8.875332 7.661682 3.343363 7.713115 38 H 11.135196 10.560039 9.426154 4.078256 5.630446 39 H 13.405760 12.627867 11.576552 5.823508 3.489492 40 H 12.677437 11.249922 10.567327 4.853362 3.494077 41 H 10.217243 8.837884 8.125470 2.466305 5.652254 42 H 4.205603 2.495218 2.051398 4.784255 11.990561 43 H 3.979099 3.229666 2.077370 4.562528 11.826772 11 12 13 14 15 11 C 0.000000 12 C 2.088457 0.000000 13 C 3.467127 2.520382 0.000000 14 C 4.331210 3.272423 1.549101 0.000000 15 C 4.197935 3.789797 2.563925 1.567608 0.000000 16 C 4.359290 3.987296 3.594757 2.568909 1.398665 17 C 4.865110 4.992741 4.740677 3.842020 2.402044 18 C 5.270326 5.754748 5.126406 4.372845 2.805244 19 C 5.094467 5.582590 4.443669 3.856694 2.414448 20 C 4.555690 4.672266 3.167934 2.590067 1.395995 21 C 5.683087 4.650619 2.497721 1.477171 2.430249 22 C 6.841525 5.525105 3.573340 2.570399 3.619481 23 C 8.829345 7.179938 5.636233 4.736663 5.850182 24 C 9.032289 7.608849 5.684378 4.795287 5.765610 25 C 10.395454 9.033556 7.003000 6.163802 7.039598 26 C 11.501865 9.999951 8.121904 7.299667 8.250583 27 C 12.768022 11.322871 9.357355 8.558941 9.445801 28 C 13.035733 11.765446 9.617702 8.842169 9.597285 29 C 12.076961 10.963014 8.699203 7.936633 8.584324 30 C 10.733998 9.593235 7.358484 6.563260 7.254021 31 C 14.409157 13.173194 10.989895 10.236572 10.950810 32 H 1.081662 3.132520 4.454498 5.288966 4.951195 33 H 3.148755 1.080261 2.851372 3.381479 4.183785 34 H 4.495537 3.750949 3.826648 2.794635 2.179423 35 H 6.070046 6.719724 6.202506 5.456457 3.889313 36 H 5.966226 5.261961 2.903386 2.194331 2.670984 37 H 9.653209 7.895734 6.547693 5.682474 6.812168 38 H 11.472824 9.833317 8.165038 7.347382 8.390816 39 H 13.634086 12.106117 10.237479 9.447049 10.378461 40 H 12.468898 11.504822 9.151870 8.429706 8.954594 41 H 10.031606 9.052955 6.724283 5.950677 6.516517 42 H 3.743191 3.334149 1.087995 2.176597 2.831178 43 H 4.104630 2.768885 1.092930 2.152747 3.496360 16 17 18 19 20 16 C 0.000000 17 C 1.387625 0.000000 18 C 2.433546 1.397706 0.000000 19 C 2.781916 2.382444 1.379424 0.000000 20 C 2.399083 2.735342 2.385261 1.366844 0.000000 21 C 3.548618 4.683807 4.985483 4.265287 2.995686 22 C 4.494205 5.664601 6.085055 5.477546 4.290447 23 C 6.438239 7.627556 8.225716 7.781533 6.662792 24 C 6.545483 7.628233 7.995076 7.385112 6.304508 25 C 7.849957 8.842990 9.088911 8.419673 7.416354 26 C 8.972078 10.000569 10.339846 9.739748 8.728921 27 C 10.197117 11.162440 11.410236 10.767259 9.812472 28 C 10.435007 11.299425 11.376238 10.641069 9.766479 29 C 9.494091 10.295089 10.257373 9.451705 8.617817 30 C 8.168748 9.027529 9.058595 8.270209 7.368012 31 C 11.794484 12.610705 12.625854 11.871972 11.049516 32 H 5.015811 5.263314 5.522356 5.419060 5.114832 33 H 4.315119 5.463075 6.371371 6.249214 5.255893 34 H 1.083455 2.129217 3.399102 3.863833 3.399712 35 H 3.400005 2.144701 1.089376 2.175052 3.388291 36 H 3.947445 4.863625 4.854316 3.899637 2.687714 37 H 7.294985 8.489257 9.166271 8.793342 7.690985 38 H 9.016901 10.113499 10.591197 10.078568 9.026039 39 H 11.078755 12.067853 12.376107 11.775440 10.810047 40 H 9.909671 10.613242 10.434873 9.566235 8.822332 41 H 7.502973 8.294209 8.211658 7.350229 6.485714 42 H 4.062438 5.021580 5.109816 4.182253 2.926738 43 H 4.460128 5.698394 6.168070 5.493029 4.181490 21 22 23 24 25 21 C 0.000000 22 C 1.384049 0.000000 23 C 3.798056 2.429456 0.000000 24 C 3.533203 2.226457 1.401135 0.000000 25 C 4.809946 3.607087 2.553373 1.471687 0.000000 26 C 6.029843 4.734286 3.021495 2.509334 1.401770 27 C 7.227399 5.991109 4.406482 3.778731 2.422400 28 C 7.420662 6.334918 5.219897 4.268025 2.796562 29 C 6.474011 5.549417 4.970880 3.758564 2.422668 30 C 5.107974 4.164745 3.794784 2.479463 1.402336 31 C 8.800320 7.748980 6.624666 5.698007 4.226563 32 H 6.612182 7.822704 9.868416 10.026681 11.370394 33 H 4.659935 5.286387 6.627925 7.229699 8.674678 34 H 3.876750 4.599211 6.247292 6.584580 7.953968 35 H 6.015883 7.072178 9.158889 8.894540 9.925278 36 H 1.085042 2.090109 4.464286 3.872879 4.928419 37 H 4.844359 3.492217 1.081491 2.236800 2.942424 38 H 6.214779 4.851176 2.716693 2.747933 2.167247 39 H 8.163508 6.880974 5.061178 4.655233 3.406113 40 H 6.953644 6.190209 5.916235 4.626638 3.406796 41 H 4.475368 3.773420 4.067886 2.668585 2.149013 42 H 2.700436 3.899401 6.110554 5.917961 7.111086 43 H 2.771054 3.490830 5.224054 5.394415 6.707700 26 27 28 29 30 26 C 0.000000 27 C 1.386035 0.000000 28 C 2.411211 1.401712 0.000000 29 C 2.791681 2.428892 1.402197 0.000000 30 C 2.417447 2.791108 2.410772 1.385363 0.000000 31 C 3.717766 2.451242 1.430003 2.453288 3.718383 32 H 12.508342 13.758177 13.977449 12.975035 11.646316 33 H 9.527406 10.878597 11.437275 10.744972 9.375946 34 H 8.961305 10.242088 10.620748 9.793177 8.447619 35 H 11.171798 12.195148 12.107112 10.971925 9.829124 36 H 6.257235 7.328073 7.315549 6.221076 4.922444 37 H 2.889525 4.223398 5.272106 5.308794 4.318531 38 H 1.084686 2.129673 3.386516 3.876240 3.408356 39 H 2.148121 1.084455 2.158262 3.410871 3.875549 40 H 3.876273 3.410808 2.158622 1.084606 2.148084 41 H 3.396355 3.875196 3.397210 2.146668 1.084153 42 H 8.315425 9.464800 9.574241 8.553664 7.267461 43 H 7.718023 8.967632 9.325583 8.514260 7.189538 31 32 33 34 35 31 C 0.000000 32 H 15.336959 0.000000 33 H 12.855770 4.164478 0.000000 34 H 12.007343 5.225032 3.854652 0.000000 35 H 13.312442 6.176588 7.358265 4.266659 0.000000 36 H 8.632399 6.801172 5.440469 4.512472 5.830861 37 H 6.604309 10.707687 7.238105 6.994969 10.083610 38 H 4.579017 12.509084 9.257141 8.876461 11.452521 39 H 2.672812 14.643376 11.596027 11.055568 13.162145 40 H 2.675669 13.316825 11.373845 10.309435 11.090700 41 H 4.597017 10.898282 8.947351 7.896040 8.969127 42 H 10.896839 4.585167 3.833820 4.529170 6.147906 43 H 10.699681 5.131884 2.765091 4.511865 7.251406 36 37 38 39 40 36 H 0.000000 37 H 5.542714 0.000000 38 H 6.614428 2.218324 0.000000 39 H 8.330010 4.666293 2.452141 0.000000 40 H 6.542927 6.333888 4.960796 4.305510 0.000000 41 H 4.111105 4.801412 4.302194 4.959648 2.479742 42 H 2.680095 7.085551 8.488736 10.398057 8.890198 43 H 3.317316 6.054672 7.680460 9.789980 9.045080 41 42 43 41 H 0.000000 42 H 6.527281 0.000000 43 H 6.676265 1.782348 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): 0.3150515 0.0583377 0.0552082 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 2801.3841907053 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-83015.chk" B after Tr= -0.000053 0.000030 -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= 37192323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1642. Iteration 1 A*A^-1 deviation from orthogonality is 1.60D-15 for 3402 2701. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1642. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 2448 2015. Error on total polarization charges = 0.00821 SCF Done: E(RAPF) = -1753.54017657 A.U. after 5 cycles NFock= 5 Conv=0.45D-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 0.000000462 0.000000006 0.000000038 2 9 -0.000001087 -0.000000424 0.000000550 3 9 -0.000000764 0.000000032 -0.000000249 4 8 -0.000000205 0.000000032 -0.000000064 5 1 -0.000000191 -0.000000115 0.000000114 6 7 -0.000000927 0.000000280 -0.000000576 7 7 -0.000000974 0.000000244 -0.000000612 8 7 -0.000000703 0.000000245 -0.000000478 9 7 0.000000343 0.000000032 -0.000000030 10 7 0.000001683 -0.000000060 0.000000419 11 6 -0.000001115 0.000000211 -0.000000619 12 6 -0.000000602 0.000000230 -0.000000575 13 6 -0.000000452 0.000000234 -0.000000486 14 6 -0.000000257 0.000000064 -0.000000149 15 6 -0.000000681 -0.000000113 -0.000000007 16 6 -0.000000730 -0.000000188 0.000000214 17 6 -0.000001031 -0.000000370 0.000000355 18 6 -0.000001161 -0.000000298 0.000000348 19 6 -0.000001145 -0.000000226 0.000000072 20 6 -0.000000833 -0.000000071 0.000000014 21 6 -0.000000120 0.000000075 -0.000000150 22 6 0.000000209 0.000000016 0.000000069 23 6 0.000000772 0.000000016 0.000000136 24 6 0.000000739 -0.000000047 0.000000175 25 6 0.000000889 0.000000002 0.000000194 26 6 0.000001224 0.000000012 0.000000279 27 6 0.000001427 -0.000000020 0.000000310 28 6 0.000001308 -0.000000035 0.000000327 29 6 0.000000996 -0.000000050 0.000000256 30 6 0.000000774 -0.000000010 0.000000217 31 6 0.000001526 -0.000000059 0.000000361 32 1 -0.000001382 0.000000239 -0.000000664 33 1 -0.000000402 0.000000233 -0.000000479 34 1 -0.000000616 -0.000000209 0.000000239 35 1 -0.000001395 -0.000000435 0.000000471 36 1 -0.000000238 0.000000045 -0.000000126 37 1 0.000000970 -0.000000005 0.000000194 38 1 0.000001321 -0.000000007 0.000000255 39 1 0.000001685 -0.000000013 0.000000357 40 1 0.000000882 -0.000000044 0.000000260 41 1 0.000000522 -0.000000022 0.000000155 42 1 -0.000000523 0.000000265 -0.000000545 43 1 -0.000000197 0.000000310 -0.000000570 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001685 RMS 0.000000583 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 0.000000020 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 72 DE= -4.82D-11 DEPred=-6.91D-12 R= 6.98D+00 Trust test= 6.98D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 ITU= -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 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 --- 0.00065 0.00330 0.00461 0.00564 0.00873 Eigenvalues --- 0.01193 0.01501 0.01532 0.01708 0.01786 Eigenvalues --- 0.01818 0.01859 0.01929 0.02023 0.02063 Eigenvalues --- 0.02064 0.02104 0.02127 0.02132 0.02167 Eigenvalues --- 0.02171 0.02177 0.02201 0.02207 0.02242 Eigenvalues --- 0.02296 0.02337 0.02457 0.02479 0.02494 Eigenvalues --- 0.02524 0.03880 0.04480 0.04879 0.05494 Eigenvalues --- 0.05770 0.06251 0.06522 0.07181 0.07346 Eigenvalues --- 0.07707 0.08345 0.09443 0.11882 0.12716 Eigenvalues --- 0.15019 0.15678 0.15851 0.15936 0.15961 Eigenvalues --- 0.15993 0.16003 0.16006 0.16020 0.16068 Eigenvalues --- 0.16181 0.16623 0.18782 0.20715 0.22033 Eigenvalues --- 0.22676 0.22960 0.23081 0.23342 0.23719 Eigenvalues --- 0.23902 0.24248 0.24359 0.24753 0.24973 Eigenvalues --- 0.25046 0.25133 0.25417 0.25813 0.25965 Eigenvalues --- 0.27374 0.28306 0.31586 0.33123 0.34314 Eigenvalues --- 0.34440 0.34647 0.34970 0.35216 0.35323 Eigenvalues --- 0.35356 0.35379 0.35444 0.35534 0.35709 Eigenvalues --- 0.35831 0.35921 0.36288 0.37018 0.39779 Eigenvalues --- 0.40331 0.40875 0.41379 0.41708 0.42377 Eigenvalues --- 0.43103 0.43982 0.44740 0.45516 0.45678 Eigenvalues --- 0.46240 0.46535 0.46750 0.47165 0.48489 Eigenvalues --- 0.49450 0.50005 0.51511 0.51949 0.52179 Eigenvalues --- 0.53312 0.54184 0.54563 0.55735 0.56901 Eigenvalues --- 0.59847 0.66216 1.26291 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-9.12409622D-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= 6.53754940D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005373 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35230 0.00000 0.00000 -0.00000 -0.00000 3.35230 R2 3.19339 0.00000 0.00000 0.00000 0.00000 3.19339 R3 2.54305 -0.00000 0.00000 -0.00000 -0.00000 2.54305 R4 2.58660 -0.00000 0.00000 -0.00000 -0.00000 2.58660 R5 1.82708 0.00000 0.00000 0.00000 0.00000 1.82708 R6 2.66304 0.00000 0.00000 -0.00000 -0.00000 2.66304 R7 2.56909 -0.00000 0.00000 -0.00000 -0.00000 2.56909 R8 2.49445 -0.00000 0.00000 0.00000 0.00000 2.49445 R9 2.55544 0.00000 0.00000 0.00000 0.00000 2.55544 R10 2.49580 -0.00000 0.00000 0.00000 0.00000 2.49580 R11 2.54688 0.00000 0.00000 -0.00000 -0.00000 2.54688 R12 2.72366 -0.00000 0.00000 0.00000 0.00000 2.72366 R13 2.53348 -0.00000 0.00000 -0.00000 -0.00000 2.53348 R14 2.53435 0.00000 0.00000 0.00000 0.00000 2.53435 R15 2.19709 -0.00000 0.00000 -0.00000 -0.00000 2.19709 R16 2.04404 -0.00000 0.00000 -0.00000 -0.00000 2.04404 R17 2.04140 0.00000 0.00000 0.00000 0.00000 2.04140 R18 2.92738 -0.00000 0.00000 -0.00000 -0.00000 2.92738 R19 2.05601 0.00000 0.00000 -0.00000 -0.00000 2.05601 R20 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R21 2.96235 -0.00000 0.00000 0.00000 0.00000 2.96235 R22 2.79145 -0.00000 0.00000 -0.00000 -0.00000 2.79145 R23 2.64309 -0.00000 0.00000 0.00000 0.00000 2.64309 R24 2.63805 0.00000 0.00000 -0.00000 -0.00000 2.63805 R25 2.62223 -0.00000 0.00000 -0.00000 -0.00000 2.62223 R26 2.04743 -0.00000 0.00000 0.00000 0.00000 2.04743 R27 2.64128 0.00000 0.00000 0.00000 0.00000 2.64128 R28 2.60673 -0.00000 0.00000 -0.00000 -0.00000 2.60673 R29 2.05862 -0.00000 0.00000 -0.00000 -0.00000 2.05862 R30 2.58296 0.00000 0.00000 0.00000 0.00000 2.58296 R31 2.61547 0.00000 0.00000 0.00000 0.00000 2.61547 R32 2.05043 0.00000 0.00000 0.00000 0.00000 2.05043 R33 2.64776 0.00000 0.00000 0.00000 0.00000 2.64776 R34 2.04372 0.00000 0.00000 0.00000 0.00000 2.04372 R35 2.78109 0.00000 0.00000 0.00000 0.00000 2.78109 R36 2.64896 0.00000 0.00000 0.00000 0.00000 2.64896 R37 2.65003 0.00000 0.00000 0.00000 0.00000 2.65003 R38 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R39 2.04976 0.00000 0.00000 -0.00000 -0.00000 2.04976 R40 2.64885 -0.00000 0.00000 -0.00000 -0.00000 2.64885 R41 2.04932 -0.00000 0.00000 0.00000 0.00000 2.04932 R42 2.64977 -0.00000 0.00000 -0.00000 -0.00000 2.64977 R43 2.70231 -0.00000 0.00000 -0.00000 -0.00000 2.70231 R44 2.61796 -0.00000 0.00000 -0.00000 -0.00000 2.61796 R45 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R46 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 A1 1.55406 0.00000 0.00000 0.00000 0.00000 1.55406 A2 1.90318 0.00000 0.00000 0.00000 0.00000 1.90318 A3 1.78730 0.00000 0.00000 0.00000 0.00000 1.78730 A4 1.78511 -0.00000 0.00000 -0.00000 -0.00000 1.78511 A5 1.91530 -0.00000 0.00000 0.00000 0.00000 1.91530 A6 2.11135 -0.00000 0.00000 0.00000 0.00000 2.11135 A7 2.25599 0.00000 0.00000 -0.00000 -0.00000 2.25599 A8 1.95899 0.00000 0.00000 0.00000 0.00000 1.95899 A9 2.01127 0.00000 0.00000 0.00000 0.00000 2.01127 A10 2.15100 0.00000 0.00000 0.00000 0.00000 2.15100 A11 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A12 1.92579 -0.00000 0.00000 -0.00000 -0.00000 1.92579 A13 2.21563 0.00000 0.00000 -0.00000 -0.00000 2.21563 A14 2.14177 -0.00000 0.00000 0.00000 0.00000 2.14177 A15 1.96121 -0.00000 0.00000 -0.00000 -0.00000 1.96121 A16 1.87759 0.00000 0.00000 -0.00000 -0.00000 1.87759 A17 1.90844 0.00000 0.00000 0.00000 0.00000 1.90844 A18 1.92025 0.00000 0.00000 0.00000 0.00000 1.92025 A19 1.88301 0.00000 0.00000 0.00000 0.00000 1.88301 A20 1.91322 -0.00000 0.00000 0.00000 0.00000 1.91322 A21 1.83668 0.00000 0.00000 0.00000 0.00000 1.83668 A22 1.95111 -0.00000 0.00000 -0.00000 -0.00000 1.95111 A23 1.95709 -0.00000 0.00000 0.00000 0.00000 1.95709 A24 1.93205 0.00000 0.00000 0.00000 0.00000 1.93205 A25 1.94124 0.00000 0.00000 0.00000 0.00000 1.94124 A26 1.84784 -0.00000 0.00000 -0.00000 -0.00000 1.84783 A27 2.09257 -0.00000 0.00000 -0.00000 -0.00000 2.09257 A28 2.12471 0.00000 0.00000 -0.00000 -0.00000 2.12471 A29 2.06449 0.00000 0.00000 0.00000 0.00000 2.06449 A30 2.07877 0.00000 0.00000 -0.00000 -0.00000 2.07877 A31 2.13463 -0.00000 0.00000 0.00000 0.00000 2.13463 A32 2.06800 0.00000 0.00000 -0.00000 -0.00000 2.06800 A33 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 A34 2.09014 0.00000 0.00000 0.00000 0.00000 2.09014 A35 2.12551 0.00000 0.00000 -0.00000 -0.00000 2.12551 A36 2.06223 0.00000 0.00000 -0.00000 -0.00000 2.06223 A37 2.07059 0.00000 0.00000 0.00000 0.00000 2.07059 A38 2.14851 -0.00000 0.00000 -0.00000 -0.00000 2.14851 A39 2.10451 -0.00000 0.00000 0.00000 0.00000 2.10451 A40 2.05822 0.00000 0.00000 0.00000 0.00000 2.05822 A41 2.09790 0.00000 0.00000 0.00000 0.00000 2.09790 A42 2.12628 -0.00000 0.00000 -0.00000 -0.00000 2.12628 A43 2.23152 -0.00000 0.00000 0.00000 0.00000 2.23152 A44 2.04219 0.00000 0.00000 -0.00000 -0.00000 2.04219 A45 2.00945 0.00000 0.00000 -0.00000 -0.00000 2.00945 A46 1.96576 -0.00000 0.00000 -0.00000 -0.00000 1.96576 A47 2.19048 0.00000 0.00000 0.00000 0.00000 2.19048 A48 2.12573 -0.00000 0.00000 -0.00000 -0.00000 2.12573 A49 1.94786 -0.00000 0.00000 0.00000 0.00000 1.94786 A50 2.09933 0.00000 0.00000 -0.00000 -0.00000 2.09933 A51 2.23596 -0.00000 0.00000 0.00000 0.00000 2.23596 A52 1.99805 -0.00000 0.00000 -0.00000 -0.00000 1.99805 A53 2.09594 0.00000 0.00000 -0.00000 -0.00000 2.09594 A54 2.18914 0.00000 0.00000 0.00000 0.00000 2.18914 A55 2.12346 -0.00000 0.00000 0.00000 0.00000 2.12346 A56 2.08089 0.00000 0.00000 -0.00000 -0.00000 2.08089 A57 2.07884 -0.00000 0.00000 -0.00000 -0.00000 2.07884 A58 2.10604 0.00000 0.00000 0.00000 0.00000 2.10604 A59 2.10773 0.00000 0.00000 0.00000 0.00000 2.10773 A60 2.06940 -0.00000 0.00000 -0.00000 -0.00000 2.06940 A61 2.09001 -0.00000 0.00000 0.00000 0.00000 2.09001 A62 2.09986 0.00000 0.00000 -0.00000 -0.00000 2.09985 A63 2.09332 -0.00000 0.00000 -0.00000 -0.00000 2.09332 A64 2.09530 0.00000 0.00000 -0.00000 -0.00000 2.09530 A65 2.09279 -0.00000 0.00000 0.00000 0.00000 2.09279 A66 2.09509 -0.00000 0.00000 0.00000 0.00000 2.09509 A67 2.08961 0.00000 0.00000 0.00000 0.00000 2.08961 A68 2.09299 -0.00000 0.00000 -0.00000 -0.00000 2.09299 A69 2.10059 0.00000 0.00000 -0.00000 -0.00000 2.10059 A70 2.10656 0.00000 0.00000 0.00000 0.00000 2.10656 A71 2.07776 0.00000 0.00000 0.00000 0.00000 2.07776 A72 2.09887 -0.00000 0.00000 -0.00000 -0.00000 2.09887 A73 3.14103 0.00000 0.00000 0.00000 0.00000 3.14104 A74 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D1 -0.00587 0.00000 0.00000 0.00000 0.00000 -0.00587 D2 3.08322 0.00000 0.00000 0.00001 0.00001 3.08322 D3 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D4 3.13367 -0.00000 0.00000 0.00001 0.00001 3.13368 D5 -2.88767 0.00000 0.00000 0.00001 0.00001 -2.88766 D6 -0.78937 0.00000 0.00000 0.00001 0.00001 -0.78937 D7 1.28275 -0.00000 0.00000 0.00000 0.00000 1.28275 D8 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D9 3.13691 0.00000 0.00000 0.00000 0.00000 3.13691 D10 -0.00479 0.00000 0.00000 0.00000 0.00000 -0.00479 D11 3.13760 -0.00000 0.00000 -0.00000 -0.00000 3.13760 D12 -0.00371 0.00000 0.00000 0.00000 0.00000 -0.00371 D13 -3.11301 0.00000 0.00000 0.00000 0.00000 -3.11300 D14 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D15 -3.13381 -0.00000 0.00000 -0.00000 -0.00000 -3.13381 D16 0.00565 -0.00000 0.00000 -0.00000 -0.00000 0.00565 D17 -3.13670 -0.00000 0.00000 -0.00000 -0.00000 -3.13670 D18 3.11148 -0.00000 0.00000 -0.00000 -0.00000 3.11148 D19 -0.03087 -0.00000 0.00000 -0.00000 -0.00000 -0.03087 D20 1.78451 -0.00000 0.00000 -0.00000 -0.00000 1.78451 D21 -0.33168 -0.00000 0.00000 -0.00000 -0.00000 -0.33168 D22 -2.40829 -0.00000 0.00000 -0.00000 -0.00000 -2.40829 D23 -1.31783 -0.00000 0.00000 0.00000 0.00000 -1.31783 D24 2.84917 -0.00000 0.00000 0.00000 0.00000 2.84917 D25 0.77256 -0.00000 0.00000 0.00000 0.00000 0.77256 D26 0.01030 -0.00000 0.00000 -0.00000 -0.00000 0.01029 D27 -3.08101 -0.00000 0.00000 -0.00001 -0.00001 -3.08101 D28 -0.01049 -0.00000 0.00000 0.00000 0.00000 -0.01048 D29 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D30 1.13830 -0.00000 0.00000 0.00000 0.00000 1.13830 D31 -0.97254 0.00000 0.00000 0.00000 0.00000 -0.97253 D32 -3.02178 0.00000 0.00000 0.00000 0.00000 -3.02177 D33 -3.05331 -0.00000 0.00000 0.00000 0.00000 -3.05331 D34 1.11904 0.00000 0.00000 0.00000 0.00000 1.11904 D35 -0.93020 0.00000 0.00000 0.00000 0.00000 -0.93020 D36 -0.96681 -0.00000 0.00000 0.00000 0.00000 -0.96680 D37 -3.07764 0.00000 0.00000 0.00000 0.00000 -3.07764 D38 1.15630 0.00000 0.00000 0.00000 0.00000 1.15631 D39 -0.04753 -0.00000 0.00000 0.00000 0.00000 -0.04753 D40 -3.13099 -0.00000 0.00000 0.00000 0.00000 -3.13099 D41 1.99401 0.00000 0.00000 0.00000 0.00000 1.99401 D42 -1.08945 -0.00000 0.00000 0.00000 0.00000 -1.08944 D43 -2.18344 0.00000 0.00000 0.00000 0.00000 -2.18343 D44 1.01629 0.00000 0.00000 0.00000 0.00000 1.01629 D45 0.10671 -0.00000 0.00000 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0.00000 -3.11027 D64 0.09458 0.00000 0.00000 0.00000 0.00000 0.09459 D65 0.09164 0.00000 0.00000 0.00000 0.00000 0.09164 D66 -2.98669 0.00000 0.00000 0.00000 0.00000 -2.98669 D67 -0.04002 -0.00000 0.00000 -0.00000 -0.00000 -0.04002 D68 3.03529 -0.00000 0.00000 -0.00000 -0.00000 3.03529 D69 3.05567 -0.00000 0.00000 -0.00000 -0.00000 3.05567 D70 -0.04259 0.00000 0.00000 -0.00000 -0.00000 -0.04259 D71 0.07943 -0.00000 0.00000 0.00000 0.00000 0.07943 D72 -3.11919 0.00000 0.00000 0.00001 0.00001 -3.11918 D73 -3.07156 -0.00000 0.00000 -0.00000 -0.00000 -3.07156 D74 0.01300 -0.00000 0.00000 0.00000 0.00000 0.01301 D75 0.00590 0.00000 0.00000 -0.00000 -0.00000 0.00590 D76 3.13674 -0.00000 0.00000 0.00000 0.00000 3.13674 D77 -3.12697 0.00000 0.00000 -0.00001 -0.00001 -3.12698 D78 0.00386 -0.00000 0.00000 -0.00001 -0.00001 0.00385 D79 -3.07751 -0.00000 0.00000 -0.00008 -0.00008 -3.07759 D80 0.06398 -0.00000 0.00000 -0.00008 -0.00008 0.06391 D81 0.07540 -0.00000 0.00000 -0.00008 -0.00008 0.07532 D82 -3.06629 -0.00000 0.00000 -0.00008 -0.00008 -3.06637 D83 -3.13895 0.00000 0.00000 0.00000 0.00000 -3.13895 D84 0.00829 -0.00000 0.00000 -0.00001 -0.00001 0.00829 D85 0.00274 0.00000 0.00000 -0.00000 -0.00000 0.00274 D86 -3.13320 -0.00000 0.00000 -0.00001 -0.00001 -3.13321 D87 3.13923 -0.00000 0.00000 0.00000 0.00000 3.13923 D88 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D89 -0.00245 0.00000 0.00000 0.00000 0.00000 -0.00245 D90 3.14026 -0.00000 0.00000 0.00000 0.00000 3.14026 D91 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13504 0.00000 0.00000 0.00001 0.00001 3.13505 D94 -0.00463 0.00000 0.00000 0.00001 0.00001 -0.00463 D95 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D96 3.14135 -0.00000 0.00000 -0.00000 -0.00000 3.14135 D97 3.13866 0.00000 0.00000 0.00000 0.00000 3.13867 D98 -0.00215 -0.00000 0.00000 0.00000 0.00000 -0.00215 D99 0.00130 0.00000 0.00000 -0.00000 -0.00000 0.00130 D100 -3.14099 -0.00000 0.00000 -0.00000 -0.00000 -3.14099 D101 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D102 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D103 0.00045 -0.00000 0.00000 -0.00000 -0.00000 0.00045 D104 3.14092 -0.00000 0.00000 -0.00000 -0.00000 3.14091 D105 -3.14043 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D106 0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000333 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-1.028200D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188326 5.347828 7.722861 2 9 0 -0.344103 7.422882 1.453297 3 9 0 2.950001 10.166724 4.809989 4 8 0 2.719541 5.927452 5.037977 5 1 0 1.771481 5.742799 4.994547 6 7 0 5.179231 6.080592 1.628691 7 7 0 4.919251 8.144679 2.520665 8 7 0 4.750546 7.192494 3.465943 9 7 0 1.879741 7.719597 8.749510 10 7 0 -0.096619 9.160469 15.950374 11 6 0 5.173786 7.427131 1.441479 12 6 0 4.904926 5.972079 2.915315 13 6 0 4.413380 7.545216 4.822131 14 6 0 2.912836 7.320034 5.134176 15 6 0 2.012011 8.104082 4.118707 16 6 0 1.196085 7.402868 3.224936 17 6 0 0.435474 8.112344 2.306449 18 6 0 0.408424 9.509750 2.296072 19 6 0 1.248390 10.183493 3.158242 20 6 0 2.047279 9.496754 4.029119 21 6 0 2.560836 7.839702 6.471364 22 6 0 2.201607 7.117190 7.595875 23 6 0 1.753351 5.496159 9.349038 24 6 0 1.635898 6.839036 9.731224 25 6 0 1.266573 7.314691 11.074062 26 6 0 1.078534 6.427621 12.143037 27 6 0 0.727779 6.898029 13.398737 28 6 0 0.560133 8.274459 13.603993 29 6 0 0.748152 9.170793 12.542206 30 6 0 1.098314 8.689879 11.291071 31 6 0 0.197993 8.763489 14.898060 32 1 0 5.368829 7.893644 0.485281 33 1 0 4.809629 5.058649 3.484111 34 1 0 1.179783 6.320348 3.182986 35 1 0 -0.313692 10.013195 1.654331 36 1 0 2.573274 8.916984 6.600305 37 1 0 1.594818 4.613720 9.953844 38 1 0 1.209277 5.359449 12.007178 39 1 0 0.584563 6.206680 14.221883 40 1 0 0.618415 10.235452 12.703573 41 1 0 1.245219 9.375154 10.463903 42 1 0 4.669886 8.593177 4.962545 43 1 0 4.995841 6.929232 5.511913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072940 0.000000 3 F 5.682142 5.444922 0.000000 4 O 2.797634 4.946934 4.251649 0.000000 5 H 2.788092 4.454080 4.581930 0.966850 0.000000 6 N 6.827984 5.686802 5.637961 4.206752 4.801651 7 N 6.507163 5.418778 3.634229 4.011443 4.668787 8 N 5.299916 5.482633 3.727528 2.862971 3.648708 9 N 2.602791 7.633364 4.759592 4.206248 4.244902 10 N 9.351426 14.602934 11.593214 11.724485 11.627570 11 C 7.258941 5.517903 4.878263 4.605122 5.199706 12 C 5.557167 5.638672 5.000657 3.046899 3.767526 13 C 4.265397 5.830751 3.002321 2.352199 3.202821 14 C 3.334037 4.916004 2.865332 1.409220 1.951885 15 C 4.540699 3.622115 2.369006 2.466450 2.529942 16 C 5.043716 2.347612 3.636965 2.790142 2.493679 17 C 6.328709 1.345721 4.100126 4.177554 3.824334 18 C 7.066802 2.373096 3.634695 5.068744 4.830074 19 C 6.715868 3.614394 2.371503 4.879710 4.833777 20 C 5.556726 4.080994 1.368768 3.769568 3.885909 21 C 2.813262 5.813210 2.885594 2.395096 2.683481 22 C 1.773963 6.656226 4.197727 2.868200 2.973359 23 C 1.689869 8.393706 6.621866 4.439007 4.361508 24 C 2.561718 8.531433 6.084318 4.902227 4.863766 25 C 3.993586 9.755260 7.085664 6.361593 6.299704 26 C 4.683540 10.829819 8.441379 7.309237 7.214573 27 C 6.062333 12.004913 9.454588 8.649360 8.547179 28 C 6.767857 12.214018 9.307343 9.140465 9.055342 29 C 6.317852 11.278835 8.101062 8.409464 8.352574 30 C 5.008947 10.023355 6.900307 7.025707 6.984600 31 C 8.192170 13.522306 10.550441 10.565157 10.472822 32 H 8.305380 5.813455 5.451672 5.622426 6.156340 33 H 4.992179 6.022853 5.595409 2.745503 3.461188 34 H 4.751149 2.555315 4.536014 2.442583 1.991337 35 H 8.053124 2.598281 4.542404 6.110880 5.808724 36 H 3.761275 6.102059 2.215628 3.376323 3.646475 37 H 2.422489 9.160246 7.689709 5.211204 5.089269 38 H 4.394774 10.865318 8.828338 7.153550 7.045567 39 H 6.748850 12.859952 10.481460 9.432933 9.314917 40 H 7.152691 11.636396 8.231020 9.040739 8.996809 41 H 4.962068 9.355658 5.958155 6.595525 6.586714 42 H 4.930494 6.230930 2.336093 3.303880 4.065271 43 H 3.907847 6.725403 3.893523 2.531742 3.474447 6 7 8 9 10 6 N 0.000000 7 N 2.263551 0.000000 8 N 2.189885 1.352282 0.000000 9 N 8.017421 6.943906 6.036177 0.000000 10 N 15.570191 14.371773 13.536208 7.604903 0.000000 11 C 1.359501 1.320721 2.081500 8.021445 15.533501 12 C 1.320008 2.208199 1.347753 6.800250 14.321104 13 C 3.595791 2.431462 1.441298 4.676969 12.115565 14 C 4.354445 3.396495 2.485245 3.781214 11.376913 15 C 4.508434 3.317745 2.959167 4.648619 12.064436 16 C 4.490197 3.861119 3.568828 5.575718 12.911120 17 C 5.204863 4.489007 4.561841 6.614620 13.694465 18 C 5.913131 4.718201 5.058883 6.856842 13.668102 19 C 5.884287 4.247174 4.615826 6.142610 12.903265 20 C 5.219324 3.514507 3.596447 5.046627 12.117165 21 C 5.779442 4.611199 3.774422 2.380811 9.932679 22 C 6.748931 5.847998 4.853771 1.340659 8.902498 23 C 8.466521 7.978988 6.817003 2.306314 7.773492 24 C 8.875894 8.029774 7.005691 1.341122 6.860648 25 C 10.297909 9.337641 8.368779 2.437922 5.389212 26 C 11.291042 10.501878 9.453077 3.718489 4.831692 27 C 12.610219 11.724122 10.720529 4.859764 3.508435 28 C 13.021404 11.910454 11.023169 5.061150 2.592651 29 C 12.177382 10.903314 10.114908 4.215567 3.511317 30 C 10.808508 9.582109 8.764335 2.830478 4.833055 31 C 14.425215 13.261716 12.405122 6.459308 1.162649 32 H 2.151857 2.099506 3.123817 8.972263 16.451293 33 H 2.150246 3.234783 2.134740 6.587057 14.010849 34 H 4.297546 4.213130 3.686604 5.782217 13.141601 35 H 6.755607 5.623662 6.073285 7.772600 14.323097 36 H 6.289124 4.769017 4.187911 2.556131 9.726839 37 H 9.181934 8.875341 7.661694 3.343363 7.713122 38 H 11.135240 10.560082 9.426204 4.078262 5.630445 39 H 13.405796 12.627900 11.576592 5.823510 3.489492 40 H 12.677418 11.249896 10.567304 4.853358 3.494077 41 H 10.217219 8.837851 8.125439 2.466299 5.652254 42 H 4.205603 2.495218 2.051398 4.784261 11.990570 43 H 3.979100 3.229666 2.077370 4.562543 11.826793 11 12 13 14 15 11 C 0.000000 12 C 2.088457 0.000000 13 C 3.467127 2.520382 0.000000 14 C 4.331209 3.272422 1.549100 0.000000 15 C 4.197932 3.789795 2.563925 1.567608 0.000000 16 C 4.359290 3.987295 3.594758 2.568909 1.398665 17 C 4.865109 4.992739 4.740678 3.842020 2.402044 18 C 5.270324 5.754746 5.126407 4.372845 2.805244 19 C 5.094462 5.582587 4.443669 3.856694 2.414448 20 C 4.555685 4.672262 3.167933 2.590067 1.395995 21 C 5.683086 4.650619 2.497721 1.477170 2.430247 22 C 6.841527 5.525111 3.573346 2.570400 3.619475 23 C 8.829355 7.179952 5.636246 4.736664 5.850173 24 C 9.032296 7.608861 5.684390 4.795287 5.765600 25 C 10.395461 9.033569 7.003012 6.163802 7.039586 26 C 11.501889 9.999983 8.121938 7.299672 8.250562 27 C 12.768044 11.322900 9.357386 8.558945 9.445781 28 C 13.035739 11.765458 9.617713 8.842168 9.597272 29 C 12.076950 10.963009 8.699193 7.936629 8.584320 30 C 10.733986 9.593227 7.358471 6.563255 7.254020 31 C 14.409162 13.173207 10.989905 10.236570 10.950796 32 H 1.081662 3.132520 4.454498 5.288965 4.951192 33 H 3.148755 1.080261 2.851373 3.381479 4.183783 34 H 4.495539 3.750950 3.826650 2.794635 2.179423 35 H 6.070045 6.719722 6.202507 5.456457 3.889313 36 H 5.966222 5.261959 2.903384 2.194330 2.670984 37 H 9.653220 7.895749 6.547705 5.682474 6.812159 38 H 11.472865 9.833367 8.165093 7.347391 8.390790 39 H 13.634119 12.106158 10.237522 9.447054 10.378435 40 H 12.468875 11.504805 9.151845 8.429698 8.954595 41 H 10.031579 9.052931 6.724248 5.950669 6.516526 42 H 3.743191 3.334149 1.087995 2.176597 2.831179 43 H 4.104631 2.768885 1.092930 2.152747 3.496361 16 17 18 19 20 16 C 0.000000 17 C 1.387625 0.000000 18 C 2.433546 1.397706 0.000000 19 C 2.781916 2.382444 1.379424 0.000000 20 C 2.399083 2.735342 2.385261 1.366844 0.000000 21 C 3.548615 4.683804 4.985479 4.265284 2.995684 22 C 4.494196 5.664590 6.085044 5.477537 4.290441 23 C 6.438223 7.627535 8.225696 7.781518 6.662784 24 C 6.545466 7.628212 7.995054 7.385096 6.304498 25 C 7.849938 8.842964 9.088884 8.419652 7.416341 26 C 8.972038 10.000515 10.339792 9.739711 8.728901 27 C 10.197078 11.162386 11.410182 10.767220 9.812451 28 C 10.434986 11.299395 11.376205 10.641043 9.766464 29 C 9.494089 10.295087 10.257367 9.451697 8.617809 30 C 8.168751 9.027532 9.058595 8.270206 7.368007 31 C 11.794461 12.610673 12.625819 11.871944 11.049499 32 H 5.015811 5.263314 5.522353 5.419055 5.114826 33 H 4.315117 5.463074 6.371369 6.249211 5.255890 34 H 1.083455 2.129217 3.399102 3.863833 3.399712 35 H 3.400005 2.144701 1.089376 2.175051 3.388291 36 H 3.947444 4.863624 4.854315 3.899636 2.687713 37 H 7.294967 8.489235 9.166249 8.793326 7.690976 38 H 9.016846 10.113424 10.591125 10.078521 9.026016 39 H 11.078704 12.067782 12.376036 11.775392 10.810021 40 H 9.909682 10.613258 10.434885 9.566238 8.822329 41 H 7.502998 8.294241 8.211687 7.350245 6.485718 42 H 4.062439 5.021582 5.109818 4.182254 2.926739 43 H 4.460128 5.698395 6.168071 5.493029 4.181491 21 22 23 24 25 21 C 0.000000 22 C 1.384049 0.000000 23 C 3.798056 2.429456 0.000000 24 C 3.533203 2.226457 1.401135 0.000000 25 C 4.809946 3.607088 2.553374 1.471687 0.000000 26 C 6.029848 4.734288 3.021495 2.509335 1.401771 27 C 7.227402 5.991111 4.406484 3.778732 2.422400 28 C 7.420661 6.334918 5.219900 4.268026 2.796562 29 C 6.474005 5.549415 4.970883 3.758564 2.422668 30 C 5.107968 4.164742 3.794787 2.479464 1.402336 31 C 8.800319 7.748979 6.624668 5.698007 4.226564 32 H 6.612180 7.822706 9.868424 10.026686 11.370399 33 H 4.659936 5.286395 6.627942 7.229714 8.674695 34 H 3.876748 4.599203 6.247276 6.584565 7.953950 35 H 6.015878 7.072165 9.158864 8.894514 9.925245 36 H 1.085042 2.090109 4.464286 3.872879 4.928419 37 H 4.844359 3.492216 1.081491 2.236801 2.942427 38 H 6.214788 4.851182 2.716692 2.747935 2.167247 39 H 8.163514 6.880977 5.061178 4.655234 3.406113 40 H 6.953636 6.190205 5.916239 4.626638 3.406796 41 H 4.475358 3.773416 4.067889 2.668585 2.149013 42 H 2.700436 3.899406 6.110566 5.917972 7.111098 43 H 2.771057 3.490841 5.224076 5.394436 6.707722 26 27 28 29 30 26 C 0.000000 27 C 1.386035 0.000000 28 C 2.411211 1.401712 0.000000 29 C 2.791680 2.428892 1.402197 0.000000 30 C 2.417447 2.791108 2.410772 1.385363 0.000000 31 C 3.717766 2.451242 1.430002 2.453288 3.718383 32 H 12.508363 13.758195 13.977452 12.975023 11.646303 33 H 9.527443 10.878631 11.437292 10.744971 9.375943 34 H 8.961266 10.242050 10.620730 9.793178 8.447624 35 H 11.171732 12.195081 12.107072 10.971918 9.829124 36 H 6.257240 7.328077 7.315546 6.221067 4.922435 37 H 2.889525 4.223400 5.272112 5.308802 4.318538 38 H 1.084686 2.129672 3.386516 3.876240 3.408356 39 H 2.148120 1.084455 2.158262 3.410871 3.875549 40 H 3.876272 3.410808 2.158622 1.084606 2.148083 41 H 3.396355 3.875196 3.397210 2.146668 1.084153 42 H 8.315463 9.464834 9.574250 8.553649 7.267442 43 H 7.718078 8.967682 9.325605 8.514252 7.189525 31 32 33 34 35 31 C 0.000000 32 H 15.336961 0.000000 33 H 12.855787 4.164478 0.000000 34 H 12.007323 5.225034 3.854652 0.000000 35 H 13.312398 6.176587 7.358263 4.266659 0.000000 36 H 8.632396 6.801167 5.440468 4.512472 5.830859 37 H 6.604315 10.707696 7.238123 6.994952 10.083584 38 H 4.579016 12.509122 9.257196 8.876404 11.452433 39 H 2.672812 14.643404 11.596073 11.055517 13.162059 40 H 2.675669 13.316800 11.373832 10.309450 11.090716 41 H 4.597017 10.898254 8.947331 7.896067 8.969162 42 H 10.896848 4.585167 3.833820 4.529172 6.147908 43 H 10.699702 5.131884 2.765091 4.511866 7.251407 36 37 38 39 40 36 H 0.000000 37 H 5.542714 0.000000 38 H 6.614440 2.218317 0.000000 39 H 8.330016 4.666293 2.452140 0.000000 40 H 6.542914 6.333897 4.960796 4.305510 0.000000 41 H 4.111088 4.801420 4.302194 4.959648 2.479742 42 H 2.680092 7.085562 8.488796 10.398105 8.890164 43 H 3.317316 6.054693 7.680544 9.790048 9.045051 41 42 43 41 H 0.000000 42 H 6.527234 0.000000 43 H 6.676220 1.782348 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): 0.3150512 0.0583377 0.0552083 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 2801.3845860912 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-83015.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= 37192323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 35. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 945 574. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 35. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 1716 222. Error on total polarization charges = 0.00821 SCF Done: E(RAPF) = -1753.54017657 A.U. after 6 cycles NFock= 6 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 0.000000403 -0.000000037 0.000000074 2 9 -0.000001089 -0.000000422 0.000000552 3 9 -0.000000671 0.000000128 -0.000000137 4 8 -0.000000205 -0.000000076 -0.000000089 5 1 -0.000000122 -0.000000084 0.000000138 6 7 -0.000000919 0.000000197 -0.000000576 7 7 -0.000001007 0.000000205 -0.000000593 8 7 -0.000000678 0.000000236 -0.000000489 9 7 0.000000406 -0.000000013 0.000000018 10 7 0.000001692 -0.000000061 0.000000438 11 6 -0.000001097 0.000000291 -0.000000603 12 6 -0.000000616 0.000000252 -0.000000591 13 6 -0.000000429 0.000000190 -0.000000484 14 6 -0.000000278 0.000000237 -0.000000216 15 6 -0.000000622 -0.000000213 0.000000111 16 6 -0.000000776 -0.000000163 0.000000173 17 6 -0.000001036 -0.000000362 0.000000296 18 6 -0.000001203 -0.000000352 0.000000342 19 6 -0.000001073 -0.000000129 0.000000154 20 6 -0.000000972 -0.000000146 -0.000000204 21 6 -0.000000163 -0.000000030 -0.000000053 22 6 0.000000196 0.000000137 0.000000058 23 6 0.000000807 0.000000013 0.000000128 24 6 0.000000600 -0.000000003 0.000000095 25 6 0.000000912 -0.000000017 0.000000217 26 6 0.000001243 -0.000000032 0.000000224 27 6 0.000001443 -0.000000038 0.000000344 28 6 0.000001311 -0.000000056 0.000000315 29 6 0.000000963 0.000000005 0.000000220 30 6 0.000000780 -0.000000025 0.000000179 31 6 0.000001499 -0.000000028 0.000000409 32 1 -0.000001373 0.000000237 -0.000000674 33 1 -0.000000404 0.000000251 -0.000000474 34 1 -0.000000615 -0.000000200 0.000000264 35 1 -0.000001393 -0.000000454 0.000000460 36 1 -0.000000221 0.000000046 -0.000000130 37 1 0.000001024 0.000000008 0.000000193 38 1 0.000001346 0.000000021 0.000000260 39 1 0.000001697 -0.000000011 0.000000362 40 1 0.000000874 -0.000000051 0.000000259 41 1 0.000000511 -0.000000030 0.000000144 42 1 -0.000000521 0.000000252 -0.000000541 43 1 -0.000000226 0.000000328 -0.000000571 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001697 RMS 0.000000584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000149 RMS 0.000000023 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 73 DE= 4.68D-11 DEPred=-1.03D-11 R=-4.56D+00 Trust test=-4.56D+00 RLast= 1.63D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 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 --- 0.00063 0.00326 0.00461 0.00562 0.00871 Eigenvalues --- 0.01195 0.01502 0.01531 0.01709 0.01786 Eigenvalues --- 0.01817 0.01873 0.01931 0.02025 0.02063 Eigenvalues --- 0.02064 0.02107 0.02127 0.02132 0.02169 Eigenvalues --- 0.02171 0.02178 0.02201 0.02207 0.02251 Eigenvalues --- 0.02297 0.02338 0.02457 0.02478 0.02495 Eigenvalues --- 0.02525 0.03884 0.04474 0.04880 0.05496 Eigenvalues --- 0.05771 0.06269 0.06522 0.07201 0.07349 Eigenvalues --- 0.07710 0.08346 0.09438 0.11969 0.12727 Eigenvalues --- 0.15045 0.15674 0.15847 0.15935 0.15961 Eigenvalues --- 0.15994 0.16003 0.16006 0.16019 0.16066 Eigenvalues --- 0.16189 0.16669 0.18811 0.20734 0.22034 Eigenvalues --- 0.22680 0.22962 0.23084 0.23332 0.23713 Eigenvalues --- 0.23903 0.24243 0.24360 0.24749 0.24976 Eigenvalues --- 0.25046 0.25128 0.25418 0.25811 0.25963 Eigenvalues --- 0.27374 0.28309 0.31601 0.33123 0.34314 Eigenvalues --- 0.34440 0.34652 0.34971 0.35215 0.35324 Eigenvalues --- 0.35356 0.35381 0.35445 0.35534 0.35707 Eigenvalues --- 0.35831 0.35922 0.36289 0.37012 0.39774 Eigenvalues --- 0.40328 0.40887 0.41433 0.41713 0.42379 Eigenvalues --- 0.43131 0.43959 0.44731 0.45518 0.45689 Eigenvalues --- 0.46247 0.46539 0.46745 0.47175 0.48475 Eigenvalues --- 0.49435 0.50021 0.51510 0.51972 0.52210 Eigenvalues --- 0.53315 0.54187 0.54576 0.55750 0.56909 Eigenvalues --- 0.59844 0.66220 1.26289 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-7.56402894D-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= 6.32508940D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003647 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35230 0.00000 0.00000 0.00000 0.00000 3.35230 R2 3.19339 -0.00000 0.00000 -0.00000 -0.00000 3.19339 R3 2.54305 -0.00000 0.00000 -0.00000 -0.00000 2.54304 R4 2.58660 0.00000 0.00000 0.00000 0.00000 2.58660 R5 1.82708 -0.00000 0.00000 -0.00000 -0.00000 1.82708 R6 2.66304 0.00000 0.00000 0.00000 0.00000 2.66304 R7 2.56909 0.00000 0.00000 0.00000 0.00000 2.56909 R8 2.49445 -0.00000 0.00000 -0.00000 -0.00000 2.49445 R9 2.55544 -0.00000 0.00000 -0.00000 -0.00000 2.55544 R10 2.49580 -0.00000 0.00000 -0.00000 -0.00000 2.49580 R11 2.54688 0.00000 0.00000 0.00000 0.00000 2.54688 R12 2.72366 -0.00000 0.00000 -0.00000 -0.00000 2.72366 R13 2.53348 -0.00000 0.00000 0.00000 0.00000 2.53348 R14 2.53435 0.00000 0.00000 -0.00000 -0.00000 2.53435 R15 2.19709 0.00000 0.00000 0.00000 0.00000 2.19709 R16 2.04404 -0.00000 0.00000 -0.00000 -0.00000 2.04404 R17 2.04140 0.00000 0.00000 0.00000 0.00000 2.04140 R18 2.92738 -0.00000 0.00000 -0.00000 -0.00000 2.92738 R19 2.05601 -0.00000 0.00000 -0.00000 -0.00000 2.05601 R20 2.06534 -0.00000 0.00000 -0.00000 -0.00000 2.06534 R21 2.96235 -0.00000 0.00000 -0.00000 -0.00000 2.96235 R22 2.79145 0.00000 0.00000 0.00000 0.00000 2.79145 R23 2.64309 -0.00000 0.00000 -0.00000 -0.00000 2.64309 R24 2.63805 0.00000 0.00000 0.00000 0.00000 2.63805 R25 2.62223 -0.00000 0.00000 -0.00000 -0.00000 2.62223 R26 2.04743 -0.00000 0.00000 -0.00000 -0.00000 2.04743 R27 2.64128 -0.00000 0.00000 -0.00000 -0.00000 2.64128 R28 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R29 2.05862 -0.00000 0.00000 -0.00000 -0.00000 2.05862 R30 2.58296 -0.00000 0.00000 -0.00000 -0.00000 2.58296 R31 2.61547 -0.00000 0.00000 -0.00000 -0.00000 2.61547 R32 2.05043 0.00000 0.00000 0.00000 0.00000 2.05043 R33 2.64776 -0.00000 0.00000 -0.00000 -0.00000 2.64776 R34 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04372 R35 2.78109 0.00000 0.00000 -0.00000 -0.00000 2.78109 R36 2.64896 0.00000 0.00000 -0.00000 -0.00000 2.64896 R37 2.65003 0.00000 0.00000 -0.00000 -0.00000 2.65003 R38 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R39 2.04976 -0.00000 0.00000 0.00000 0.00000 2.04976 R40 2.64885 0.00000 0.00000 0.00000 0.00000 2.64885 R41 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 R42 2.64977 0.00000 0.00000 0.00000 0.00000 2.64977 R43 2.70231 0.00000 0.00000 0.00000 0.00000 2.70231 R44 2.61796 0.00000 0.00000 0.00000 0.00000 2.61796 R45 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R46 2.04875 -0.00000 0.00000 0.00000 0.00000 2.04875 A1 1.55406 -0.00000 0.00000 -0.00000 -0.00000 1.55406 A2 1.90318 -0.00000 0.00000 -0.00000 -0.00000 1.90318 A3 1.78730 -0.00000 0.00000 -0.00000 -0.00000 1.78730 A4 1.78511 0.00000 0.00000 0.00000 0.00000 1.78511 A5 1.91530 -0.00000 0.00000 -0.00000 -0.00000 1.91530 A6 2.11135 -0.00000 0.00000 -0.00000 -0.00000 2.11135 A7 2.25599 0.00000 0.00000 0.00000 0.00000 2.25599 A8 1.95899 0.00000 0.00000 -0.00000 -0.00000 1.95899 A9 2.01127 -0.00000 0.00000 -0.00000 -0.00000 2.01127 A10 2.15100 -0.00000 0.00000 -0.00000 -0.00000 2.15100 A11 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 A12 1.92579 0.00000 0.00000 0.00000 0.00000 1.92579 A13 2.21563 0.00000 0.00000 0.00000 0.00000 2.21563 A14 2.14177 -0.00000 0.00000 -0.00000 -0.00000 2.14177 A15 1.96121 0.00000 0.00000 0.00000 0.00000 1.96121 A16 1.87759 -0.00000 0.00000 0.00000 0.00000 1.87759 A17 1.90844 0.00000 0.00000 -0.00000 -0.00000 1.90844 A18 1.92025 0.00000 0.00000 0.00000 0.00000 1.92025 A19 1.88301 -0.00000 0.00000 -0.00000 -0.00000 1.88301 A20 1.91322 -0.00000 0.00000 -0.00000 -0.00000 1.91322 A21 1.83668 -0.00000 0.00000 -0.00000 -0.00000 1.83668 A22 1.95111 0.00000 0.00000 0.00000 0.00000 1.95111 A23 1.95709 0.00000 0.00000 -0.00000 -0.00000 1.95709 A24 1.93205 0.00000 0.00000 0.00000 0.00000 1.93205 A25 1.94124 0.00000 0.00000 -0.00000 -0.00000 1.94124 A26 1.84783 -0.00000 0.00000 0.00000 0.00000 1.84783 A27 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A28 2.12471 0.00000 0.00000 0.00000 0.00000 2.12471 A29 2.06449 -0.00000 0.00000 -0.00000 -0.00000 2.06449 A30 2.07877 0.00000 0.00000 0.00000 0.00000 2.07877 A31 2.13463 -0.00000 0.00000 -0.00000 -0.00000 2.13463 A32 2.06800 0.00000 0.00000 0.00000 0.00000 2.06800 A33 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 A34 2.09014 -0.00000 0.00000 -0.00000 -0.00000 2.09014 A35 2.12551 0.00000 0.00000 0.00000 0.00000 2.12551 A36 2.06223 0.00000 0.00000 0.00000 0.00000 2.06223 A37 2.07059 -0.00000 0.00000 -0.00000 -0.00000 2.07059 A38 2.14851 -0.00000 0.00000 0.00000 0.00000 2.14851 A39 2.10451 -0.00000 0.00000 -0.00000 -0.00000 2.10451 A40 2.05822 -0.00000 0.00000 -0.00000 -0.00000 2.05822 A41 2.09790 -0.00000 0.00000 -0.00000 -0.00000 2.09790 A42 2.12628 0.00000 0.00000 0.00000 0.00000 2.12628 A43 2.23152 0.00000 0.00000 0.00000 0.00000 2.23152 A44 2.04219 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09332 A64 2.09530 0.00000 0.00000 0.00000 0.00000 2.09530 A65 2.09279 -0.00000 0.00000 -0.00000 -0.00000 2.09279 A66 2.09509 0.00000 0.00000 -0.00000 -0.00000 2.09509 A67 2.08961 -0.00000 0.00000 -0.00000 -0.00000 2.08961 A68 2.09299 0.00000 0.00000 0.00000 0.00000 2.09299 A69 2.10059 0.00000 0.00000 0.00000 0.00000 2.10059 A70 2.10656 0.00000 0.00000 -0.00000 -0.00000 2.10656 A71 2.07776 -0.00000 0.00000 0.00000 0.00000 2.07776 A72 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A73 3.14104 -0.00000 0.00000 -0.00000 -0.00000 3.14103 A74 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D1 -0.00587 -0.00000 0.00000 -0.00000 -0.00000 -0.00587 D2 3.08322 -0.00000 0.00000 -0.00000 -0.00000 3.08322 D3 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D4 3.13368 0.00000 0.00000 -0.00000 -0.00000 3.13368 D5 -2.88766 -0.00000 0.00000 -0.00000 -0.00000 -2.88767 D6 -0.78937 0.00000 0.00000 -0.00000 -0.00000 -0.78937 D7 1.28275 -0.00000 0.00000 -0.00000 -0.00000 1.28275 D8 0.00254 -0.00000 0.00000 -0.00000 -0.00000 0.00254 D9 3.13691 0.00000 0.00000 -0.00000 -0.00000 3.13691 D10 -0.00479 0.00000 0.00000 0.00000 0.00000 -0.00479 D11 3.13760 0.00000 0.00000 0.00000 0.00000 3.13760 D12 -0.00371 -0.00000 0.00000 -0.00000 -0.00000 -0.00371 D13 -3.11300 -0.00000 0.00000 -0.00000 -0.00000 -3.11301 D14 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D15 -3.13381 0.00000 0.00000 0.00000 0.00000 -3.13381 D16 0.00565 0.00000 0.00000 0.00000 0.00000 0.00565 D17 -3.13670 0.00000 0.00000 0.00000 0.00000 -3.13670 D18 3.11148 0.00000 0.00000 0.00000 0.00000 3.11148 D19 -0.03087 0.00000 0.00000 0.00000 0.00000 -0.03087 D20 1.78451 0.00000 0.00000 -0.00000 -0.00000 1.78450 D21 -0.33168 -0.00000 0.00000 -0.00000 -0.00000 -0.33169 D22 -2.40829 -0.00000 0.00000 -0.00000 -0.00000 -2.40829 D23 -1.31783 0.00000 0.00000 -0.00000 -0.00000 -1.31783 D24 2.84917 -0.00000 0.00000 -0.00000 -0.00000 2.84917 D25 0.77256 -0.00000 0.00000 -0.00000 -0.00000 0.77256 D26 0.01029 0.00000 0.00000 0.00000 0.00000 0.01030 D27 -3.08101 0.00000 0.00000 0.00000 0.00000 -3.08101 D28 -0.01048 0.00000 0.00000 -0.00000 -0.00000 -0.01048 D29 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D30 1.13830 0.00000 0.00000 -0.00000 -0.00000 1.13830 D31 -0.97253 -0.00000 0.00000 -0.00000 -0.00000 -0.97254 D32 -3.02177 -0.00000 0.00000 -0.00000 -0.00000 -3.02178 D33 -3.05331 0.00000 0.00000 -0.00000 -0.00000 -3.05331 D34 1.11904 -0.00000 0.00000 -0.00000 -0.00000 1.11904 D35 -0.93020 0.00000 0.00000 -0.00000 -0.00000 -0.93020 D36 -0.96680 0.00000 0.00000 -0.00000 -0.00000 -0.96681 D37 -3.07764 -0.00000 0.00000 -0.00000 -0.00000 -3.07764 D38 1.15631 -0.00000 0.00000 -0.00000 -0.00000 1.15630 D39 -0.04753 0.00000 0.00000 0.00000 0.00000 -0.04753 D40 -3.13099 0.00000 0.00000 0.00000 0.00000 -3.13099 D41 1.99401 -0.00000 0.00000 -0.00000 -0.00000 1.99401 D42 -1.08944 -0.00000 0.00000 0.00000 0.00000 -1.08944 D43 -2.18343 0.00000 0.00000 -0.00000 -0.00000 -2.18343 D44 1.01629 0.00000 0.00000 0.00000 0.00000 1.01629 D45 0.10670 0.00000 0.00000 0.00001 0.00001 0.10671 D46 -3.02533 -0.00000 0.00000 0.00000 0.00000 -3.02533 D47 -1.94465 0.00000 0.00000 0.00001 0.00001 -1.94464 D48 1.20650 0.00000 0.00000 0.00000 0.00000 1.20651 D49 2.23879 0.00000 0.00000 0.00001 0.00001 2.23879 D50 -0.89325 0.00000 0.00000 0.00000 0.00000 -0.89325 D51 -3.10837 0.00000 0.00000 0.00000 0.00000 -3.10837 D52 -0.03198 0.00000 0.00000 0.00000 0.00000 -0.03198 D53 -0.02292 0.00000 0.00000 0.00000 0.00000 -0.02292 D54 3.05347 0.00000 0.00000 0.00000 0.00000 3.05347 D55 0.05954 -0.00000 0.00000 -0.00000 -0.00000 0.05954 D56 -3.12445 0.00000 0.00000 -0.00000 -0.00000 -3.12445 D57 -3.02482 -0.00000 0.00000 -0.00000 -0.00000 -3.02482 D58 0.07438 0.00000 0.00000 -0.00000 -0.00000 0.07438 D59 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D60 -0.05974 -0.00000 0.00000 -0.00000 -0.00000 -0.05975 D61 0.06246 -0.00000 0.00000 -0.00000 -0.00000 0.06246 D62 -3.13865 -0.00000 0.00000 -0.00000 -0.00000 -3.13865 D63 -3.11027 0.00000 0.00000 -0.00000 -0.00000 -3.11027 D64 0.09459 -0.00000 0.00000 -0.00000 -0.00000 0.09459 D65 0.09164 0.00000 0.00000 0.00000 0.00000 0.09164 D66 -2.98669 0.00000 0.00000 -0.00000 -0.00000 -2.98669 D67 -0.04002 -0.00000 0.00000 -0.00000 -0.00000 -0.04002 D68 3.03529 0.00000 0.00000 0.00000 0.00000 3.03529 D69 3.05567 0.00000 0.00000 0.00000 0.00000 3.05567 D70 -0.04259 -0.00000 0.00000 0.00000 0.00000 -0.04259 D71 0.07943 0.00000 0.00000 -0.00000 -0.00000 0.07943 D72 -3.11918 -0.00000 0.00000 -0.00000 -0.00000 -3.11919 D73 -3.07156 0.00000 0.00000 0.00000 0.00000 -3.07156 D74 0.01301 0.00000 0.00000 -0.00000 -0.00000 0.01300 D75 0.00590 -0.00000 0.00000 0.00000 0.00000 0.00590 D76 3.13674 -0.00000 0.00000 -0.00000 -0.00000 3.13674 D77 -3.12698 -0.00000 0.00000 0.00001 0.00001 -3.12697 D78 0.00385 0.00000 0.00000 0.00000 0.00000 0.00386 D79 -3.07759 0.00000 0.00000 0.00006 0.00006 -3.07753 D80 0.06391 0.00000 0.00000 0.00005 0.00005 0.06396 D81 0.07532 0.00000 0.00000 0.00006 0.00006 0.07538 D82 -3.06637 0.00000 0.00000 0.00006 0.00006 -3.06631 D83 -3.13895 -0.00000 0.00000 0.00000 0.00000 -3.13895 D84 0.00829 0.00000 0.00000 0.00000 0.00000 0.00829 D85 0.00274 -0.00000 0.00000 0.00000 0.00000 0.00274 D86 -3.13321 0.00000 0.00000 0.00001 0.00001 -3.13320 D87 3.13923 0.00000 0.00000 -0.00000 -0.00000 3.13923 D88 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D89 -0.00245 -0.00000 0.00000 -0.00000 -0.00000 -0.00245 D90 3.14026 0.00000 0.00000 -0.00000 -0.00000 3.14026 D91 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00102 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13505 -0.00000 0.00000 -0.00000 -0.00000 3.13505 D94 -0.00463 -0.00000 0.00000 -0.00000 -0.00000 -0.00463 D95 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D96 3.14135 0.00000 0.00000 0.00000 0.00000 3.14135 D97 3.13867 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D98 -0.00215 0.00000 0.00000 -0.00000 -0.00000 -0.00215 D99 0.00130 -0.00000 0.00000 0.00000 0.00000 0.00130 D100 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D101 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D102 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D103 0.00045 0.00000 0.00000 0.00000 0.00000 0.00045 D104 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 D105 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14043 D106 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000225 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-4.915938D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188307 5.347829 7.722857 2 9 0 -0.344096 7.422911 1.453282 3 9 0 2.950014 10.166725 4.809991 4 8 0 2.719522 5.927454 5.037973 5 1 0 1.771461 5.742807 4.994542 6 7 0 5.179231 6.080574 1.628700 7 7 0 4.919259 8.144663 2.520672 8 7 0 4.750544 7.192480 3.465950 9 7 0 1.879733 7.719599 8.749509 10 7 0 -0.096606 9.160462 15.950380 11 6 0 5.173796 7.427113 1.441488 12 6 0 4.904918 5.972063 2.915323 13 6 0 4.413374 7.545205 4.822136 14 6 0 2.912827 7.320034 5.134174 15 6 0 2.012012 8.104090 4.118703 16 6 0 1.196084 7.402884 3.224927 17 6 0 0.435483 8.112366 2.306437 18 6 0 0.408443 9.509772 2.296062 19 6 0 1.248410 10.183508 3.158237 20 6 0 2.047291 9.496761 4.029116 21 6 0 2.560826 7.839703 6.471362 22 6 0 2.201594 7.117191 7.595872 23 6 0 1.753337 5.496161 9.349035 24 6 0 1.635890 6.839037 9.731222 25 6 0 1.266571 7.314691 11.074062 26 6 0 1.078597 6.427625 12.143052 27 6 0 0.727846 6.898031 13.398753 28 6 0 0.560139 8.274455 13.603996 29 6 0 0.748093 9.170786 12.542195 30 6 0 1.098253 8.689874 11.291058 31 6 0 0.198002 8.763484 14.898065 32 1 0 5.368847 7.893624 0.485291 33 1 0 4.809613 5.058635 3.484119 34 1 0 1.179774 6.320364 3.182977 35 1 0 -0.313665 10.013224 1.654318 36 1 0 2.573269 8.916984 6.600304 37 1 0 1.594799 4.613722 9.953841 38 1 0 1.209394 5.359458 12.007203 39 1 0 0.584682 6.206685 14.221911 40 1 0 0.618308 10.235441 12.703552 41 1 0 1.245108 9.375146 10.463879 42 1 0 4.669888 8.593163 4.962551 43 1 0 4.995827 6.929216 5.511920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072948 0.000000 3 F 5.682142 5.444922 0.000000 4 O 2.797634 4.946934 4.251649 0.000000 5 H 2.788094 4.454083 4.581931 0.966850 0.000000 6 N 6.827978 5.686807 5.637965 4.206751 4.801653 7 N 6.507158 5.418778 3.634232 4.011442 4.668787 8 N 5.299910 5.482635 3.727530 2.862970 3.648709 9 N 2.602791 7.633372 4.759593 4.206248 4.244903 10 N 9.351424 14.602952 11.593219 11.724485 11.627572 11 C 7.258936 5.517906 4.878267 4.605121 5.199708 12 C 5.557160 5.638676 5.000660 3.046899 3.767528 13 C 4.265391 5.830751 3.002322 2.352199 3.202821 14 C 3.334037 4.916004 2.865331 1.409220 1.951885 15 C 4.540703 3.622115 2.369006 2.466450 2.529944 16 C 5.043721 2.347612 3.636965 2.790142 2.493682 17 C 6.328716 1.345721 4.100126 4.177555 3.824337 18 C 7.066808 2.373096 3.634695 5.068744 4.830076 19 C 6.715873 3.614394 2.371503 4.879710 4.833779 20 C 5.556730 4.080993 1.368768 3.769568 3.885910 21 C 2.813262 5.813210 2.885594 2.395096 2.683480 22 C 1.773963 6.656231 4.197728 2.868200 2.973359 23 C 1.689869 8.393718 6.621867 4.439007 4.361510 24 C 2.561718 8.531445 6.084319 4.902227 4.863768 25 C 3.993585 9.755274 7.085666 6.361593 6.299706 26 C 4.683539 10.829859 8.441377 7.309237 7.214584 27 C 6.062332 12.004951 9.454587 8.649360 8.547189 28 C 6.767856 12.214034 9.307347 9.140465 9.055343 29 C 6.317851 11.278827 8.101069 8.409464 8.352567 30 C 5.008946 10.023343 6.900314 7.025706 6.984592 31 C 8.192169 13.522323 10.550445 10.565157 10.472823 32 H 8.305376 5.813458 5.451676 5.622425 6.156342 33 H 4.992171 6.022858 5.595411 2.745504 3.461190 34 H 4.751154 2.555315 4.536013 2.442583 1.991340 35 H 8.053132 2.598281 4.542404 6.110881 5.808727 36 H 3.761275 6.102057 2.215627 3.376323 3.646473 37 H 2.422490 9.160260 7.689710 5.211204 5.089272 38 H 4.394773 10.865377 8.828331 7.153549 7.045586 39 H 6.748849 12.860005 10.481457 9.432933 9.314932 40 H 7.152690 11.636371 8.231031 9.040738 8.996797 41 H 4.962067 9.355621 5.958167 6.595524 6.586697 42 H 4.930490 6.230930 2.336094 3.303880 4.065271 43 H 3.907838 6.725404 3.893523 2.531742 3.474447 6 7 8 9 10 6 N 0.000000 7 N 2.263551 0.000000 8 N 2.189885 1.352282 0.000000 9 N 8.017419 6.943904 6.036174 0.000000 10 N 15.570186 14.371772 13.536203 7.604903 0.000000 11 C 1.359502 1.320721 2.081500 8.021444 15.533499 12 C 1.320008 2.208199 1.347753 6.800246 14.321098 13 C 3.595791 2.431462 1.441298 4.676965 12.115560 14 C 4.354446 3.396495 2.485245 3.781214 11.376914 15 C 4.508437 3.317746 2.959168 4.648623 12.064443 16 C 4.490201 3.861120 3.568830 5.575723 12.911130 17 C 5.204868 4.489007 4.561843 6.614627 13.694481 18 C 5.913137 4.718202 5.058885 6.856849 13.668120 19 C 5.884293 4.247177 4.615828 6.142616 12.903279 20 C 5.219328 3.514509 3.596449 5.046631 12.117175 21 C 5.779443 4.611200 3.774422 2.380812 9.932680 22 C 6.748929 5.847996 4.853769 1.340659 8.902499 23 C 8.466514 7.978983 6.816996 2.306314 7.773490 24 C 8.875888 8.029770 7.005685 1.341122 6.860647 25 C 10.297904 9.337637 8.368773 2.437923 5.389211 26 C 11.291025 10.501862 9.453057 3.718488 4.831692 27 C 12.610203 11.724107 10.720512 4.859763 3.508435 28 C 13.021399 11.910451 11.023164 5.061150 2.592651 29 C 12.177387 10.903324 10.114916 4.215569 3.511317 30 C 10.808515 9.582120 8.764344 2.830480 4.833055 31 C 14.425211 13.261715 12.405118 6.459308 1.162649 32 H 2.151857 2.099506 3.123817 8.972263 16.451293 33 H 2.150246 3.234783 2.134740 6.587052 14.010840 34 H 4.297549 4.213130 3.686605 5.782221 13.141609 35 H 6.755613 5.623663 6.073287 7.772608 14.323118 36 H 6.289126 4.769020 4.187913 2.556131 9.726841 37 H 9.181927 8.875336 7.661687 3.343363 7.713117 38 H 11.135212 10.560054 9.426172 4.078258 5.630445 39 H 13.405773 12.627879 11.576567 5.823509 3.489492 40 H 12.677432 11.249915 10.567321 4.853361 3.494077 41 H 10.217236 8.837874 8.125461 2.466303 5.652254 42 H 4.205603 2.495218 2.051398 4.784258 11.990566 43 H 3.979099 3.229666 2.077370 4.562535 11.826782 11 12 13 14 15 11 C 0.000000 12 C 2.088457 0.000000 13 C 3.467127 2.520382 0.000000 14 C 4.331209 3.272423 1.549100 0.000000 15 C 4.197935 3.789798 2.563925 1.567608 0.000000 16 C 4.359293 3.987299 3.594759 2.568909 1.398665 17 C 4.865113 4.992744 4.740678 3.842020 2.402044 18 C 5.270328 5.754751 5.126407 4.372845 2.805244 19 C 5.094467 5.582591 4.443670 3.856694 2.414448 20 C 4.555688 4.672265 3.167934 2.590067 1.395995 21 C 5.683087 4.650620 2.497721 1.477170 2.430248 22 C 6.841526 5.525108 3.573343 2.570400 3.619477 23 C 8.829349 7.179944 5.636239 4.736664 5.850178 24 C 9.032292 7.608855 5.684383 4.795287 5.765605 25 C 10.395457 9.033562 7.003005 6.163802 7.039592 26 C 11.501874 9.999963 8.121916 7.299669 8.250575 27 C 12.768030 11.322882 9.357367 8.558943 9.445793 28 C 13.035736 11.765451 9.617707 8.842169 9.597278 29 C 12.076959 10.963014 8.699201 7.936632 8.584320 30 C 10.733995 9.593234 7.358481 6.563259 7.254018 31 C 14.409159 13.173200 10.989900 10.236571 10.950803 32 H 1.081662 3.132520 4.454498 5.288966 4.951194 33 H 3.148755 1.080261 2.851372 3.381480 4.183786 34 H 4.495541 3.750953 3.826650 2.794635 2.179423 35 H 6.070049 6.719727 6.202507 5.456457 3.889313 36 H 5.966225 5.261961 2.903385 2.194330 2.670983 37 H 9.653214 7.895740 6.547698 5.682474 6.812164 38 H 11.472838 9.833334 8.165057 7.347385 8.390807 39 H 13.634098 12.106132 10.237494 9.447051 10.378451 40 H 12.468892 11.504818 9.151864 8.429703 8.954591 41 H 10.031598 9.052949 6.724274 5.950675 6.516517 42 H 3.743191 3.334149 1.087995 2.176597 2.831179 43 H 4.104631 2.768885 1.092930 2.152747 3.496361 16 17 18 19 20 16 C 0.000000 17 C 1.387625 0.000000 18 C 2.433546 1.397706 0.000000 19 C 2.781916 2.382445 1.379424 0.000000 20 C 2.399083 2.735342 2.385260 1.366844 0.000000 21 C 3.548616 4.683804 4.985480 4.265285 2.995685 22 C 4.494200 5.664595 6.085048 5.477541 4.290444 23 C 6.438231 7.627545 8.225706 7.781527 6.662789 24 C 6.545474 7.628222 7.995064 7.385104 6.304503 25 C 7.849947 8.842976 9.088897 8.419663 7.416348 26 C 8.972062 10.000547 10.339823 9.739733 8.728913 27 C 10.197101 11.162417 11.410213 10.767243 9.812463 28 C 10.434996 11.299409 11.376220 10.641056 9.766472 29 C 9.494085 10.295082 10.257364 9.451698 8.617812 30 C 8.168744 9.027524 9.058588 8.270204 7.368008 31 C 11.794472 12.610688 12.625835 11.871958 11.049508 32 H 5.015814 5.263317 5.522358 5.419060 5.114830 33 H 4.315122 5.463078 6.371374 6.249215 5.255893 34 H 1.083455 2.129217 3.399102 3.863833 3.399712 35 H 3.400005 2.144701 1.089376 2.175051 3.388290 36 H 3.947443 4.863623 4.854314 3.899635 2.687713 37 H 7.294976 8.489246 9.166260 8.793335 7.690981 38 H 9.016880 10.113471 10.591170 10.078550 9.026030 39 H 11.078735 12.067825 12.376078 11.775421 10.810037 40 H 9.909669 10.613240 10.434869 9.566230 8.822328 41 H 7.502976 8.294212 8.211660 7.350229 6.485712 42 H 4.062439 5.021582 5.109818 4.182254 2.926739 43 H 4.460129 5.698395 6.168071 5.493030 4.181491 21 22 23 24 25 21 C 0.000000 22 C 1.384049 0.000000 23 C 3.798056 2.429456 0.000000 24 C 3.533203 2.226457 1.401135 0.000000 25 C 4.809946 3.607087 2.553373 1.471687 0.000000 26 C 6.029845 4.734287 3.021495 2.509334 1.401771 27 C 7.227400 5.991110 4.406483 3.778731 2.422400 28 C 7.420662 6.334918 5.219898 4.268026 2.796562 29 C 6.474009 5.549417 4.970881 3.758564 2.422668 30 C 5.107972 4.164744 3.794785 2.479463 1.402336 31 C 8.800320 7.748980 6.624667 5.698007 4.226564 32 H 6.612182 7.822705 9.868420 10.026683 11.370396 33 H 4.659936 5.286391 6.627932 7.229706 8.674686 34 H 3.876748 4.599206 6.247284 6.584571 7.953958 35 H 6.015879 7.072170 9.158877 8.894526 9.925260 36 H 1.085042 2.090109 4.464286 3.872879 4.928419 37 H 4.844359 3.492217 1.081491 2.236801 2.942425 38 H 6.214782 4.851178 2.716693 2.747934 2.167247 39 H 8.163510 6.880975 5.061178 4.655233 3.406113 40 H 6.953641 6.190207 5.916237 4.626638 3.406796 41 H 4.475365 3.773419 4.067887 2.668585 2.149013 42 H 2.700436 3.899404 6.110559 5.917966 7.111092 43 H 2.771055 3.490835 5.224063 5.394424 6.707709 26 27 28 29 30 26 C 0.000000 27 C 1.386035 0.000000 28 C 2.411211 1.401712 0.000000 29 C 2.791680 2.428892 1.402197 0.000000 30 C 2.417447 2.791108 2.410772 1.385363 0.000000 31 C 3.717766 2.451242 1.430003 2.453288 3.718383 32 H 12.508349 13.758184 13.977451 12.975032 11.646313 33 H 9.527420 10.878610 11.437283 10.744974 9.375947 34 H 8.961288 10.242071 10.620737 9.793172 8.447615 35 H 11.171770 12.195119 12.107091 10.971914 9.829116 36 H 6.257237 7.328075 7.315548 6.221073 4.922441 37 H 2.889525 4.223399 5.272108 5.308796 4.318533 38 H 1.084686 2.129673 3.386516 3.876240 3.408356 39 H 2.148121 1.084455 2.158262 3.410871 3.875549 40 H 3.876273 3.410808 2.158622 1.084606 2.148084 41 H 3.396355 3.875196 3.397210 2.146668 1.084153 42 H 8.315439 9.464813 9.574246 8.553661 7.267457 43 H 7.718043 8.967651 9.325593 8.514261 7.189537 31 32 33 34 35 31 C 0.000000 32 H 15.336961 0.000000 33 H 12.855778 4.164478 0.000000 34 H 12.007332 5.225035 3.854657 0.000000 35 H 13.312418 6.176591 7.358268 4.266658 0.000000 36 H 8.632398 6.801170 5.440469 4.512471 5.830858 37 H 6.604311 10.707691 7.238113 6.994960 10.083597 38 H 4.579017 12.509097 9.257161 8.876440 11.452487 39 H 2.672812 14.643386 11.596044 11.055547 13.162110 40 H 2.675669 13.316818 11.373843 10.309434 11.090695 41 H 4.597017 10.898273 8.947347 7.896043 8.969129 42 H 10.896844 4.585167 3.833820 4.529172 6.147908 43 H 10.699690 5.131884 2.765091 4.511866 7.251407 36 37 38 39 40 36 H 0.000000 37 H 5.542715 0.000000 38 H 6.614432 2.218322 0.000000 39 H 8.330012 4.666293 2.452140 0.000000 40 H 6.542923 6.333891 4.960796 4.305510 0.000000 41 H 4.111100 4.801415 4.302194 4.959648 2.479742 42 H 2.680094 7.085556 8.488757 10.398074 8.890190 43 H 3.317317 6.054681 7.680489 9.790005 9.045074 41 42 43 41 H 0.000000 42 H 6.527268 0.000000 43 H 6.676254 1.782348 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): 0.3150512 0.0583377 0.0552083 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 2801.3843173427 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-83015.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= 37192323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 35. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 3080 2954. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 35. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2515 1730. Error on total polarization charges = 0.00821 SCF Done: E(RAPF) = -1753.54017657 A.U. after 5 cycles NFock= 5 Conv=0.31D-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 0.000000472 0.000000040 0.000000042 2 9 -0.000001123 -0.000000456 0.000000514 3 9 -0.000000798 0.000000007 -0.000000269 4 8 -0.000000184 0.000000046 -0.000000075 5 1 -0.000000185 -0.000000098 0.000000119 6 7 -0.000000915 0.000000255 -0.000000576 7 7 -0.000000972 0.000000275 -0.000000584 8 7 -0.000000668 0.000000229 -0.000000559 9 7 0.000000333 -0.000000002 0.000000070 10 7 0.000001688 -0.000000059 0.000000421 11 6 -0.000001127 0.000000213 -0.000000619 12 6 -0.000000629 0.000000222 -0.000000519 13 6 -0.000000436 0.000000246 -0.000000465 14 6 -0.000000350 -0.000000011 -0.000000127 15 6 -0.000000651 -0.000000037 -0.000000011 16 6 -0.000000725 -0.000000219 0.000000220 17 6 -0.000001028 -0.000000344 0.000000363 18 6 -0.000001203 -0.000000332 0.000000297 19 6 -0.000001097 -0.000000204 0.000000137 20 6 -0.000000768 -0.000000072 0.000000060 21 6 -0.000000110 0.000000072 -0.000000112 22 6 0.000000200 -0.000000012 -0.000000005 23 6 0.000000743 0.000000033 0.000000138 24 6 0.000000743 -0.000000003 0.000000152 25 6 0.000000889 -0.000000016 0.000000181 26 6 0.000001231 0.000000014 0.000000245 27 6 0.000001433 -0.000000054 0.000000292 28 6 0.000001317 -0.000000036 0.000000283 29 6 0.000000995 -0.000000026 0.000000240 30 6 0.000000777 -0.000000037 0.000000199 31 6 0.000001500 -0.000000027 0.000000444 32 1 -0.000001377 0.000000243 -0.000000674 33 1 -0.000000397 0.000000248 -0.000000497 34 1 -0.000000620 -0.000000227 0.000000227 35 1 -0.000001404 -0.000000425 0.000000449 36 1 -0.000000232 0.000000043 -0.000000109 37 1 0.000000992 0.000000012 0.000000184 38 1 0.000001329 0.000000006 0.000000254 39 1 0.000001686 -0.000000017 0.000000372 40 1 0.000000880 -0.000000044 0.000000264 41 1 0.000000524 -0.000000024 0.000000154 42 1 -0.000000532 0.000000267 -0.000000550 43 1 -0.000000201 0.000000313 -0.000000571 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001688 RMS 0.000000583 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 0.000000015 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 74 DE= -3.14D-11 DEPred=-4.92D-12 R= 6.38D+00 Trust test= 6.38D+00 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 ITU= -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 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 --- 0.00065 0.00329 0.00461 0.00560 0.00872 Eigenvalues --- 0.01193 0.01502 0.01531 0.01709 0.01786 Eigenvalues --- 0.01818 0.01863 0.01928 0.02024 0.02063 Eigenvalues --- 0.02064 0.02105 0.02127 0.02132 0.02168 Eigenvalues --- 0.02171 0.02177 0.02201 0.02207 0.02242 Eigenvalues --- 0.02297 0.02338 0.02458 0.02478 0.02494 Eigenvalues --- 0.02525 0.03884 0.04483 0.04880 0.05495 Eigenvalues --- 0.05771 0.06258 0.06522 0.07184 0.07348 Eigenvalues --- 0.07712 0.08346 0.09443 0.11917 0.12719 Eigenvalues --- 0.15016 0.15676 0.15850 0.15935 0.15961 Eigenvalues --- 0.15993 0.16003 0.16006 0.16020 0.16068 Eigenvalues --- 0.16186 0.16638 0.18797 0.20715 0.22033 Eigenvalues --- 0.22679 0.22962 0.23081 0.23341 0.23719 Eigenvalues --- 0.23901 0.24253 0.24363 0.24751 0.24974 Eigenvalues --- 0.25048 0.25133 0.25420 0.25813 0.25966 Eigenvalues --- 0.27373 0.28314 0.31608 0.33128 0.34315 Eigenvalues --- 0.34443 0.34648 0.34970 0.35215 0.35323 Eigenvalues --- 0.35355 0.35379 0.35444 0.35534 0.35707 Eigenvalues --- 0.35830 0.35922 0.36292 0.37024 0.39781 Eigenvalues --- 0.40347 0.40856 0.41417 0.41705 0.42379 Eigenvalues --- 0.43125 0.44006 0.44745 0.45520 0.45689 Eigenvalues --- 0.46240 0.46537 0.46747 0.47170 0.48502 Eigenvalues --- 0.49422 0.50007 0.51511 0.51947 0.52181 Eigenvalues --- 0.53318 0.54181 0.54580 0.55747 0.56904 Eigenvalues --- 0.59846 0.66234 1.26291 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-4.09004236D-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= 6.46285092D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003844 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35230 -0.00000 0.00000 -0.00000 -0.00000 3.35230 R2 3.19339 0.00000 0.00000 0.00000 0.00000 3.19339 R3 2.54304 0.00000 0.00000 0.00000 0.00000 2.54305 R4 2.58660 -0.00000 0.00000 -0.00000 -0.00000 2.58660 R5 1.82708 0.00000 0.00000 0.00000 0.00000 1.82708 R6 2.66304 -0.00000 0.00000 -0.00000 -0.00000 2.66304 R7 2.56909 -0.00000 0.00000 -0.00000 -0.00000 2.56909 R8 2.49445 -0.00000 0.00000 0.00000 0.00000 2.49445 R9 2.55544 0.00000 0.00000 -0.00000 -0.00000 2.55544 R10 2.49580 0.00000 0.00000 0.00000 0.00000 2.49580 R11 2.54688 -0.00000 0.00000 -0.00000 -0.00000 2.54688 R12 2.72366 0.00000 0.00000 0.00000 0.00000 2.72366 R13 2.53348 0.00000 0.00000 -0.00000 -0.00000 2.53348 R14 2.53435 -0.00000 0.00000 0.00000 0.00000 2.53435 R15 2.19709 -0.00000 0.00000 -0.00000 -0.00000 2.19709 R16 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 R17 2.04140 -0.00000 0.00000 -0.00000 -0.00000 2.04140 R18 2.92738 0.00000 0.00000 0.00000 0.00000 2.92738 R19 2.05601 0.00000 0.00000 0.00000 0.00000 2.05601 R20 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R21 2.96235 -0.00000 0.00000 0.00000 0.00000 2.96235 R22 2.79145 -0.00000 0.00000 -0.00000 -0.00000 2.79145 R23 2.64309 0.00000 0.00000 0.00000 0.00000 2.64309 R24 2.63805 -0.00000 0.00000 -0.00000 -0.00000 2.63805 R25 2.62223 -0.00000 0.00000 -0.00000 -0.00000 2.62223 R26 2.04743 0.00000 0.00000 0.00000 0.00000 2.04743 R27 2.64128 0.00000 0.00000 0.00000 0.00000 2.64128 R28 2.60673 0.00000 0.00000 -0.00000 -0.00000 2.60673 R29 2.05862 0.00000 0.00000 0.00000 0.00000 2.05862 R30 2.58296 0.00000 0.00000 0.00000 0.00000 2.58296 R31 2.61547 0.00000 0.00000 0.00000 0.00000 2.61547 R32 2.05043 0.00000 0.00000 0.00000 0.00000 2.05043 R33 2.64776 -0.00000 0.00000 0.00000 0.00000 2.64776 R34 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04372 R35 2.78109 -0.00000 0.00000 0.00000 0.00000 2.78109 R36 2.64896 -0.00000 0.00000 0.00000 0.00000 2.64896 R37 2.65003 0.00000 0.00000 0.00000 0.00000 2.65003 R38 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R39 2.04976 -0.00000 0.00000 -0.00000 -0.00000 2.04976 R40 2.64885 0.00000 0.00000 0.00000 0.00000 2.64885 R41 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 R42 2.64977 0.00000 0.00000 -0.00000 -0.00000 2.64977 R43 2.70231 0.00000 0.00000 0.00000 0.00000 2.70231 R44 2.61796 0.00000 0.00000 -0.00000 -0.00000 2.61796 R45 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R46 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 A1 1.55406 -0.00000 0.00000 0.00000 0.00000 1.55406 A2 1.90318 0.00000 0.00000 0.00000 0.00000 1.90318 A3 1.78730 0.00000 0.00000 0.00000 0.00000 1.78730 A4 1.78511 -0.00000 0.00000 -0.00000 -0.00000 1.78511 A5 1.91530 0.00000 0.00000 0.00000 0.00000 1.91530 A6 2.11135 -0.00000 0.00000 -0.00000 -0.00000 2.11135 A7 2.25599 -0.00000 0.00000 -0.00000 -0.00000 2.25599 A8 1.95899 0.00000 0.00000 0.00000 0.00000 1.95899 A9 2.01127 0.00000 0.00000 0.00000 0.00000 2.01127 A10 2.15100 -0.00000 0.00000 0.00000 0.00000 2.15100 A11 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A12 1.92579 -0.00000 0.00000 -0.00000 -0.00000 1.92579 A13 2.21563 0.00000 0.00000 -0.00000 -0.00000 2.21563 A14 2.14177 0.00000 0.00000 0.00000 0.00000 2.14177 A15 1.96121 -0.00000 0.00000 -0.00000 -0.00000 1.96121 A16 1.87759 -0.00000 0.00000 -0.00000 -0.00000 1.87759 A17 1.90844 0.00000 0.00000 0.00000 0.00000 1.90844 A18 1.92025 -0.00000 0.00000 -0.00000 -0.00000 1.92025 A19 1.88301 0.00000 0.00000 0.00000 0.00000 1.88301 A20 1.91322 -0.00000 0.00000 0.00000 0.00000 1.91322 A21 1.83668 0.00000 0.00000 0.00000 0.00000 1.83668 A22 1.95111 -0.00000 0.00000 -0.00000 -0.00000 1.95111 A23 1.95709 0.00000 0.00000 0.00000 0.00000 1.95709 A24 1.93205 -0.00000 0.00000 -0.00000 -0.00000 1.93205 A25 1.94124 -0.00000 0.00000 0.00000 0.00000 1.94124 A26 1.84783 0.00000 0.00000 -0.00000 -0.00000 1.84783 A27 2.09257 -0.00000 0.00000 -0.00000 -0.00000 2.09257 A28 2.12471 0.00000 0.00000 -0.00000 -0.00000 2.12471 A29 2.06449 0.00000 0.00000 0.00000 0.00000 2.06449 A30 2.07877 -0.00000 0.00000 -0.00000 -0.00000 2.07877 A31 2.13463 0.00000 0.00000 0.00000 0.00000 2.13463 A32 2.06800 -0.00000 0.00000 -0.00000 -0.00000 2.06800 A33 2.06601 0.00000 0.00000 -0.00000 -0.00000 2.06601 A34 2.09014 0.00000 0.00000 0.00000 0.00000 2.09014 A35 2.12551 -0.00000 0.00000 -0.00000 -0.00000 2.12551 A36 2.06223 -0.00000 0.00000 -0.00000 -0.00000 2.06223 A37 2.07059 0.00000 0.00000 0.00000 0.00000 2.07059 A38 2.14851 -0.00000 0.00000 -0.00000 -0.00000 2.14851 A39 2.10451 0.00000 0.00000 0.00000 0.00000 2.10451 A40 2.05822 0.00000 0.00000 0.00000 0.00000 2.05822 A41 2.09790 0.00000 0.00000 0.00000 0.00000 2.09790 A42 2.12628 -0.00000 0.00000 -0.00000 -0.00000 2.12628 A43 2.23152 -0.00000 0.00000 -0.00000 -0.00000 2.23152 A44 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 A45 2.00945 0.00000 0.00000 -0.00000 -0.00000 2.00945 A46 1.96576 0.00000 0.00000 -0.00000 -0.00000 1.96576 A47 2.19048 -0.00000 0.00000 0.00000 0.00000 2.19048 A48 2.12573 0.00000 0.00000 -0.00000 -0.00000 2.12573 A49 1.94786 0.00000 0.00000 0.00000 0.00000 1.94786 A50 2.09933 -0.00000 0.00000 -0.00000 -0.00000 2.09933 A51 2.23596 -0.00000 0.00000 0.00000 0.00000 2.23596 A52 1.99805 -0.00000 0.00000 -0.00000 -0.00000 1.99805 A53 2.09594 0.00000 0.00000 -0.00000 -0.00000 2.09594 A54 2.18914 -0.00000 0.00000 0.00000 0.00000 2.18914 A55 2.12346 -0.00000 0.00000 0.00000 0.00000 2.12346 A56 2.08089 0.00000 0.00000 -0.00000 -0.00000 2.08089 A57 2.07884 -0.00000 0.00000 -0.00000 -0.00000 2.07884 A58 2.10604 0.00000 0.00000 0.00000 0.00000 2.10604 A59 2.10773 -0.00000 0.00000 0.00000 0.00000 2.10773 A60 2.06940 -0.00000 0.00000 -0.00000 -0.00000 2.06940 A61 2.09001 -0.00000 0.00000 0.00000 0.00000 2.09001 A62 2.09986 0.00000 0.00000 -0.00000 -0.00000 2.09986 A63 2.09332 -0.00000 0.00000 -0.00000 -0.00000 2.09332 A64 2.09530 -0.00000 0.00000 -0.00000 -0.00000 2.09530 A65 2.09279 0.00000 0.00000 0.00000 0.00000 2.09279 A66 2.09509 0.00000 0.00000 0.00000 0.00000 2.09509 A67 2.08961 -0.00000 0.00000 0.00000 0.00000 2.08961 A68 2.09299 -0.00000 0.00000 -0.00000 -0.00000 2.09299 A69 2.10059 0.00000 0.00000 -0.00000 -0.00000 2.10059 A70 2.10656 0.00000 0.00000 0.00000 0.00000 2.10656 A71 2.07776 0.00000 0.00000 -0.00000 -0.00000 2.07776 A72 2.09887 -0.00000 0.00000 -0.00000 -0.00000 2.09887 A73 3.14103 0.00000 0.00000 0.00000 0.00000 3.14104 A74 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D1 -0.00587 0.00000 0.00000 0.00000 0.00000 -0.00587 D2 3.08322 0.00000 0.00000 0.00000 0.00000 3.08322 D3 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D4 3.13368 -0.00000 0.00000 0.00000 0.00000 3.13368 D5 -2.88767 0.00000 0.00000 0.00000 0.00000 -2.88766 D6 -0.78937 -0.00000 0.00000 0.00000 0.00000 -0.78937 D7 1.28275 0.00000 0.00000 0.00000 0.00000 1.28275 D8 0.00254 0.00000 0.00000 0.00000 0.00000 0.00254 D9 3.13691 0.00000 0.00000 0.00000 0.00000 3.13691 D10 -0.00479 0.00000 0.00000 -0.00000 -0.00000 -0.00479 D11 3.13760 -0.00000 0.00000 0.00000 0.00000 3.13760 D12 -0.00371 0.00000 0.00000 0.00000 0.00000 -0.00371 D13 -3.11301 0.00000 0.00000 0.00000 0.00000 -3.11300 D14 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D15 -3.13381 -0.00000 0.00000 -0.00000 -0.00000 -3.13381 D16 0.00565 -0.00000 0.00000 -0.00000 -0.00000 0.00565 D17 -3.13670 -0.00000 0.00000 -0.00000 -0.00000 -3.13670 D18 3.11148 -0.00000 0.00000 -0.00000 -0.00000 3.11148 D19 -0.03087 -0.00000 0.00000 -0.00000 -0.00000 -0.03087 D20 1.78450 -0.00000 0.00000 0.00000 0.00000 1.78451 D21 -0.33169 0.00000 0.00000 0.00000 0.00000 -0.33168 D22 -2.40829 0.00000 0.00000 0.00000 0.00000 -2.40829 D23 -1.31783 -0.00000 0.00000 0.00000 0.00000 -1.31783 D24 2.84917 0.00000 0.00000 0.00000 0.00000 2.84917 D25 0.77256 0.00000 0.00000 0.00000 0.00000 0.77256 D26 0.01030 -0.00000 0.00000 -0.00000 -0.00000 0.01029 D27 -3.08101 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0.00000 -3.11027 D64 0.09459 0.00000 0.00000 0.00000 0.00000 0.09459 D65 0.09164 -0.00000 0.00000 -0.00000 -0.00000 0.09164 D66 -2.98669 -0.00000 0.00000 0.00000 0.00000 -2.98669 D67 -0.04002 0.00000 0.00000 0.00000 0.00000 -0.04002 D68 3.03529 -0.00000 0.00000 -0.00000 -0.00000 3.03529 D69 3.05567 -0.00000 0.00000 -0.00000 -0.00000 3.05567 D70 -0.04259 0.00000 0.00000 -0.00000 -0.00000 -0.04259 D71 0.07943 -0.00000 0.00000 0.00000 0.00000 0.07943 D72 -3.11919 -0.00000 0.00000 0.00000 0.00000 -3.11918 D73 -3.07156 -0.00000 0.00000 -0.00000 -0.00000 -3.07156 D74 0.01300 -0.00000 0.00000 0.00000 0.00000 0.01301 D75 0.00590 0.00000 0.00000 -0.00000 -0.00000 0.00590 D76 3.13674 0.00000 0.00000 0.00000 0.00000 3.13674 D77 -3.12697 0.00000 0.00000 -0.00001 -0.00001 -3.12698 D78 0.00386 -0.00000 0.00000 -0.00000 -0.00000 0.00385 D79 -3.07753 -0.00000 0.00000 -0.00006 -0.00006 -3.07759 D80 0.06396 -0.00000 0.00000 -0.00006 -0.00006 0.06390 D81 0.07538 -0.00000 0.00000 -0.00006 -0.00006 0.07532 D82 -3.06631 -0.00000 0.00000 -0.00006 -0.00006 -3.06637 D83 -3.13895 0.00000 0.00000 -0.00000 -0.00000 -3.13895 D84 0.00829 -0.00000 0.00000 -0.00001 -0.00001 0.00829 D85 0.00274 0.00000 0.00000 -0.00000 -0.00000 0.00274 D86 -3.13320 -0.00000 0.00000 -0.00001 -0.00001 -3.13321 D87 3.13923 0.00000 0.00000 0.00000 0.00000 3.13923 D88 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D89 -0.00245 0.00000 0.00000 0.00000 0.00000 -0.00245 D90 3.14026 -0.00000 0.00000 0.00000 0.00000 3.14026 D91 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13505 0.00000 0.00000 0.00001 0.00001 3.13505 D94 -0.00463 0.00000 0.00000 0.00000 0.00000 -0.00463 D95 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D96 3.14135 0.00000 0.00000 -0.00000 -0.00000 3.14135 D97 3.13866 0.00000 0.00000 0.00000 0.00000 3.13867 D98 -0.00215 0.00000 0.00000 0.00000 0.00000 -0.00215 D99 0.00130 0.00000 0.00000 -0.00000 -0.00000 0.00130 D100 -3.14099 0.00000 0.00000 -0.00000 -0.00000 -3.14099 D101 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D102 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D103 0.00045 -0.00000 0.00000 -0.00000 -0.00000 0.00045 D104 3.14091 -0.00000 0.00000 -0.00000 -0.00000 3.14091 D105 -3.14043 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D106 0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00003 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=-5.218265D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188326 5.347828 7.722861 2 9 0 -0.344102 7.422880 1.453296 3 9 0 2.949999 10.166725 4.809989 4 8 0 2.719541 5.927453 5.037977 5 1 0 1.771482 5.742799 4.994547 6 7 0 5.179233 6.080593 1.628692 7 7 0 4.919251 8.144680 2.520665 8 7 0 4.750546 7.192495 3.465944 9 7 0 1.879740 7.719597 8.749510 10 7 0 -0.096616 9.160469 15.950374 11 6 0 5.173788 7.427132 1.441480 12 6 0 4.904926 5.972080 2.915316 13 6 0 4.413380 7.545217 4.822132 14 6 0 2.912835 7.320034 5.134176 15 6 0 2.012010 8.104082 4.118706 16 6 0 1.196085 7.402867 3.224935 17 6 0 0.435474 8.112343 2.306447 18 6 0 0.408423 9.509748 2.296070 19 6 0 1.248388 10.183492 3.158241 20 6 0 2.047278 9.496753 4.029118 21 6 0 2.560834 7.839702 6.471364 22 6 0 2.201606 7.117190 7.595875 23 6 0 1.753351 5.496159 9.349038 24 6 0 1.635897 6.839036 9.731224 25 6 0 1.266572 7.314691 11.074062 26 6 0 1.078530 6.427621 12.143037 27 6 0 0.727776 6.898028 13.398736 28 6 0 0.560134 8.274459 13.603993 29 6 0 0.748157 9.170793 12.542207 30 6 0 1.098318 8.689879 11.291072 31 6 0 0.197995 8.763489 14.898061 32 1 0 5.368831 7.893645 0.485282 33 1 0 4.809630 5.058650 3.484112 34 1 0 1.179784 6.320347 3.182985 35 1 0 -0.313692 10.013193 1.654329 36 1 0 2.573272 8.916984 6.600305 37 1 0 1.594819 4.613720 9.953844 38 1 0 1.209270 5.359448 12.007176 39 1 0 0.584557 6.206680 14.221882 40 1 0 0.618422 10.235453 12.703575 41 1 0 1.245225 9.375154 10.463905 42 1 0 4.669885 8.593178 4.962545 43 1 0 4.995840 6.929233 5.511913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072940 0.000000 3 F 5.682142 5.444922 0.000000 4 O 2.797634 4.946934 4.251649 0.000000 5 H 2.788092 4.454080 4.581930 0.966850 0.000000 6 N 6.827984 5.686802 5.637961 4.206752 4.801651 7 N 6.507163 5.418778 3.634229 4.011443 4.668787 8 N 5.299916 5.482633 3.727528 2.862971 3.648708 9 N 2.602791 7.633365 4.759592 4.206248 4.244902 10 N 9.351426 14.602937 11.593214 11.724485 11.627571 11 C 7.258941 5.517904 4.878263 4.605122 5.199706 12 C 5.557166 5.638672 5.000657 3.046899 3.767526 13 C 4.265397 5.830751 3.002321 2.352199 3.202821 14 C 3.334037 4.916004 2.865332 1.409220 1.951885 15 C 4.540700 3.622115 2.369006 2.466450 2.529942 16 C 5.043716 2.347612 3.636965 2.790142 2.493679 17 C 6.328710 1.345721 4.100126 4.177554 3.824334 18 C 7.066802 2.373096 3.634695 5.068744 4.830074 19 C 6.715868 3.614394 2.371503 4.879710 4.833777 20 C 5.556727 4.080994 1.368768 3.769568 3.885909 21 C 2.813262 5.813210 2.885594 2.395096 2.683481 22 C 1.773963 6.656226 4.197727 2.868200 2.973359 23 C 1.689869 8.393706 6.621866 4.439007 4.361508 24 C 2.561718 8.531434 6.084318 4.902227 4.863766 25 C 3.993586 9.755261 7.085664 6.361593 6.299705 26 C 4.683540 10.829819 8.441379 7.309238 7.214573 27 C 6.062333 12.004913 9.454588 8.649361 8.547179 28 C 6.767857 12.214020 9.307343 9.140465 9.055342 29 C 6.317852 11.278838 8.101061 8.409464 8.352575 30 C 5.008947 10.023358 6.900307 7.025707 6.984601 31 C 8.192170 13.522308 10.550441 10.565157 10.472823 32 H 8.305380 5.813456 5.451672 5.622427 6.156341 33 H 4.992179 6.022853 5.595409 2.745503 3.461188 34 H 4.751150 2.555315 4.536014 2.442583 1.991337 35 H 8.053124 2.598281 4.542404 6.110880 5.808724 36 H 3.761275 6.102059 2.215628 3.376323 3.646475 37 H 2.422489 9.160247 7.689709 5.211204 5.089269 38 H 4.394774 10.865317 8.828338 7.153550 7.045566 39 H 6.748850 12.859951 10.481460 9.432933 9.314917 40 H 7.152691 11.636400 8.231019 9.040739 8.996811 41 H 4.962068 9.355662 5.958154 6.595525 6.586716 42 H 4.930494 6.230930 2.336093 3.303880 4.065271 43 H 3.907847 6.725403 3.893523 2.531742 3.474447 6 7 8 9 10 6 N 0.000000 7 N 2.263551 0.000000 8 N 2.189885 1.352282 0.000000 9 N 8.017421 6.943906 6.036177 0.000000 10 N 15.570190 14.371772 13.536207 7.604903 0.000000 11 C 1.359501 1.320721 2.081500 8.021445 15.533500 12 C 1.320008 2.208199 1.347753 6.800249 14.321104 13 C 3.595791 2.431462 1.441298 4.676969 12.115564 14 C 4.354445 3.396495 2.485245 3.781214 11.376913 15 C 4.508434 3.317745 2.959167 4.648620 12.064436 16 C 4.490197 3.861120 3.568829 5.575718 12.911121 17 C 5.204863 4.489007 4.561841 6.614621 13.694467 18 C 5.913132 4.718201 5.058883 6.856843 13.668104 19 C 5.884288 4.247175 4.615826 6.142611 12.903266 20 C 5.219324 3.514507 3.596447 5.046628 12.117166 21 C 5.779442 4.611199 3.774422 2.380811 9.932679 22 C 6.748931 5.847998 4.853771 1.340659 8.902499 23 C 8.466521 7.978988 6.817003 2.306314 7.773493 24 C 8.875894 8.029774 7.005691 1.341122 6.860648 25 C 10.297909 9.337641 8.368779 2.437922 5.389212 26 C 11.291042 10.501879 9.453077 3.718489 4.831692 27 C 12.610219 11.724122 10.720529 4.859764 3.508435 28 C 13.021404 11.910453 11.023168 5.061150 2.592651 29 C 12.177380 10.903313 10.114907 4.215567 3.511318 30 C 10.808507 9.582108 8.764334 2.830478 4.833055 31 C 14.425215 13.261716 12.405121 6.459308 1.162649 32 H 2.151857 2.099506 3.123817 8.972263 16.451293 33 H 2.150246 3.234783 2.134740 6.587056 14.010848 34 H 4.297546 4.213131 3.686604 5.782217 13.141602 35 H 6.755607 5.623662 6.073285 7.772600 14.323099 36 H 6.289124 4.769017 4.187911 2.556131 9.726839 37 H 9.181934 8.875341 7.661693 3.343363 7.713122 38 H 11.135241 10.560083 9.426205 4.078262 5.630445 39 H 13.405796 12.627901 11.576592 5.823510 3.489492 40 H 12.677417 11.249894 10.567302 4.853358 3.494077 41 H 10.217218 8.837849 8.125437 2.466299 5.652254 42 H 4.205603 2.495218 2.051398 4.784261 11.990569 43 H 3.979100 3.229666 2.077370 4.562542 11.826791 11 12 13 14 15 11 C 0.000000 12 C 2.088457 0.000000 13 C 3.467127 2.520382 0.000000 14 C 4.331209 3.272422 1.549100 0.000000 15 C 4.197933 3.789795 2.563925 1.567608 0.000000 16 C 4.359291 3.987295 3.594758 2.568909 1.398665 17 C 4.865110 4.992740 4.740678 3.842020 2.402044 18 C 5.270324 5.754746 5.126407 4.372845 2.805244 19 C 5.094463 5.582587 4.443669 3.856694 2.414448 20 C 4.555685 4.672262 3.167933 2.590067 1.395995 21 C 5.683086 4.650619 2.497721 1.477170 2.430247 22 C 6.841527 5.525111 3.573346 2.570400 3.619475 23 C 8.829355 7.179952 5.636246 4.736664 5.850174 24 C 9.032296 7.608861 5.684389 4.795287 5.765601 25 C 10.395460 9.033569 7.003011 6.163802 7.039587 26 C 11.501889 9.999983 8.121939 7.299672 8.250562 27 C 12.768044 11.322900 9.357386 8.558945 9.445781 28 C 13.035738 11.765457 9.617712 8.842168 9.597272 29 C 12.076949 10.963008 8.699191 7.936629 8.584321 30 C 10.733985 9.593226 7.358469 6.563255 7.254021 31 C 14.409161 13.173206 10.989904 10.236571 10.950797 32 H 1.081662 3.132520 4.454498 5.288965 4.951192 33 H 3.148755 1.080261 2.851373 3.381479 4.183783 34 H 4.495540 3.750950 3.826650 2.794635 2.179423 35 H 6.070046 6.719722 6.202507 5.456457 3.889313 36 H 5.966222 5.261959 2.903384 2.194330 2.670984 37 H 9.653219 7.895748 6.547704 5.682474 6.812159 38 H 11.472865 9.833368 8.165094 7.347392 8.390790 39 H 13.634119 12.106158 10.237522 9.447055 10.378435 40 H 12.468873 11.504803 9.151842 8.429698 8.954597 41 H 10.031577 9.052929 6.724245 5.950668 6.516527 42 H 3.743191 3.334149 1.087995 2.176597 2.831179 43 H 4.104631 2.768885 1.092930 2.152747 3.496361 16 17 18 19 20 16 C 0.000000 17 C 1.387625 0.000000 18 C 2.433546 1.397706 0.000000 19 C 2.781916 2.382444 1.379424 0.000000 20 C 2.399083 2.735342 2.385261 1.366844 0.000000 21 C 3.548615 4.683804 4.985479 4.265284 2.995684 22 C 4.494196 5.664591 6.085044 5.477538 4.290442 23 C 6.438223 7.627535 8.225696 7.781519 6.662784 24 C 6.545467 7.628213 7.995055 7.385096 6.304498 25 C 7.849939 8.842965 9.088885 8.419653 7.416342 26 C 8.972038 10.000515 10.339792 9.739711 8.728901 27 C 10.197079 11.162386 11.410182 10.767221 9.812451 28 C 10.434987 11.299396 11.376206 10.641045 9.766464 29 C 9.494091 10.295090 10.257369 9.451699 8.617810 30 C 8.168753 9.027535 9.058597 8.270207 7.368008 31 C 11.794463 12.610675 12.625821 11.871946 11.049499 32 H 5.015812 5.263315 5.522354 5.419055 5.114826 33 H 4.315117 5.463073 6.371369 6.249211 5.255890 34 H 1.083455 2.129217 3.399102 3.863833 3.399712 35 H 3.400005 2.144701 1.089376 2.175051 3.388291 36 H 3.947444 4.863624 4.854315 3.899636 2.687713 37 H 7.294968 8.489236 9.166250 8.793327 7.690976 38 H 9.016845 10.113423 10.591124 10.078520 9.026015 39 H 11.078704 12.067782 12.376036 11.775392 10.810021 40 H 9.909685 10.613262 10.434889 9.566240 8.822330 41 H 7.503001 8.294245 8.211691 7.350247 6.485719 42 H 4.062440 5.021582 5.109818 4.182254 2.926739 43 H 4.460128 5.698394 6.168071 5.493029 4.181491 21 22 23 24 25 21 C 0.000000 22 C 1.384049 0.000000 23 C 3.798056 2.429456 0.000000 24 C 3.533203 2.226457 1.401135 0.000000 25 C 4.809946 3.607087 2.553374 1.471687 0.000000 26 C 6.029848 4.734288 3.021495 2.509335 1.401771 27 C 7.227402 5.991111 4.406484 3.778732 2.422400 28 C 7.420661 6.334918 5.219900 4.268026 2.796562 29 C 6.474005 5.549415 4.970883 3.758564 2.422668 30 C 5.107968 4.164742 3.794788 2.479463 1.402336 31 C 8.800319 7.748979 6.624669 5.698008 4.226564 32 H 6.612181 7.822706 9.868424 10.026686 11.370399 33 H 4.659936 5.286395 6.627942 7.229714 8.674694 34 H 3.876748 4.599203 6.247277 6.584565 7.953951 35 H 6.015878 7.072165 9.158865 8.894515 9.925246 36 H 1.085042 2.090109 4.464286 3.872879 4.928419 37 H 4.844359 3.492216 1.081491 2.236801 2.942427 38 H 6.214789 4.851182 2.716691 2.747936 2.167247 39 H 8.163514 6.880977 5.061178 4.655234 3.406113 40 H 6.953635 6.190205 5.916239 4.626638 3.406796 41 H 4.475357 3.773415 4.067889 2.668585 2.149013 42 H 2.700436 3.899406 6.110565 5.917972 7.111097 43 H 2.771057 3.490841 5.224075 5.394436 6.707720 26 27 28 29 30 26 C 0.000000 27 C 1.386035 0.000000 28 C 2.411211 1.401712 0.000000 29 C 2.791680 2.428892 1.402197 0.000000 30 C 2.417447 2.791108 2.410772 1.385363 0.000000 31 C 3.717766 2.451242 1.430003 2.453288 3.718383 32 H 12.508363 13.758195 13.977452 12.975022 11.646302 33 H 9.527443 10.878631 11.437291 10.744970 9.375942 34 H 8.961265 10.242050 10.620731 9.793180 8.447626 35 H 11.171732 12.195081 12.107074 10.971921 9.829127 36 H 6.257241 7.328077 7.315546 6.221067 4.922435 37 H 2.889525 4.223400 5.272112 5.308802 4.318538 38 H 1.084686 2.129672 3.386516 3.876240 3.408356 39 H 2.148121 1.084455 2.158262 3.410871 3.875549 40 H 3.876272 3.410808 2.158622 1.084606 2.148084 41 H 3.396355 3.875196 3.397210 2.146668 1.084153 42 H 8.315463 9.464833 9.574249 8.553646 7.267440 43 H 7.718078 8.967682 9.325603 8.514249 7.189522 31 32 33 34 35 31 C 0.000000 32 H 15.336961 0.000000 33 H 12.855786 4.164478 0.000000 34 H 12.007325 5.225035 3.854652 0.000000 35 H 13.312401 6.176587 7.358263 4.266659 0.000000 36 H 8.632396 6.801167 5.440468 4.512472 5.830859 37 H 6.604316 10.707696 7.238122 6.994953 10.083585 38 H 4.579016 12.509122 9.257197 8.876403 11.452432 39 H 2.672812 14.643405 11.596073 11.055517 13.162058 40 H 2.675669 13.316799 11.373830 10.309452 11.090720 41 H 4.597017 10.898252 8.947329 7.896070 8.969166 42 H 10.896847 4.585167 3.833820 4.529172 6.147908 43 H 10.699700 5.131884 2.765092 4.511866 7.251407 36 37 38 39 40 36 H 0.000000 37 H 5.542714 0.000000 38 H 6.614440 2.218317 0.000000 39 H 8.330017 4.666293 2.452140 0.000000 40 H 6.542913 6.333897 4.960796 4.305510 0.000000 41 H 4.111087 4.801420 4.302194 4.959648 2.479742 42 H 2.680092 7.085562 8.488798 10.398105 8.890161 43 H 3.317316 6.054692 7.680545 9.790049 9.045047 41 42 43 41 H 0.000000 42 H 6.527230 0.000000 43 H 6.676216 1.782348 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): 0.3150512 0.0583377 0.0552083 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 2801.3845504849 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-83015.chk" B after Tr= 0.000055 -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= 37192323. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 35. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2851 1379. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 35. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2532 830. Error on total polarization charges = 0.00821 SCF Done: E(RAPF) = -1753.54017657 A.U. after 5 cycles NFock= 5 Conv=0.63D-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 0.000000052 2 9 -0.000001092 -0.000000423 0.000000547 3 9 -0.000000735 0.000000072 -0.000000198 4 8 -0.000000212 -0.000000056 -0.000000083 5 1 -0.000000125 -0.000000082 0.000000136 6 7 -0.000000918 0.000000183 -0.000000566 7 7 -0.000000996 0.000000219 -0.000000616 8 7 -0.000000678 0.000000208 -0.000000494 9 7 0.000000388 -0.000000014 0.000000022 10 7 0.000001684 -0.000000053 0.000000455 11 6 -0.000001103 0.000000317 -0.000000606 12 6 -0.000000619 0.000000247 -0.000000574 13 6 -0.000000428 0.000000204 -0.000000453 14 6 -0.000000286 0.000000162 -0.000000191 15 6 -0.000000630 -0.000000125 0.000000093 16 6 -0.000000777 -0.000000183 0.000000174 17 6 -0.000001044 -0.000000393 0.000000298 18 6 -0.000001194 -0.000000327 0.000000340 19 6 -0.000001037 -0.000000175 0.000000191 20 6 -0.000000921 -0.000000084 -0.000000153 21 6 -0.000000151 -0.000000010 -0.000000061 22 6 0.000000214 0.000000124 0.000000036 23 6 0.000000800 0.000000021 0.000000143 24 6 0.000000618 0.000000002 0.000000119 25 6 0.000000913 -0.000000016 0.000000207 26 6 0.000001248 -0.000000016 0.000000235 27 6 0.000001448 0.000000004 0.000000351 28 6 0.000001308 -0.000000034 0.000000323 29 6 0.000000950 -0.000000030 0.000000256 30 6 0.000000765 -0.000000025 0.000000203 31 6 0.000001526 -0.000000065 0.000000322 32 1 -0.000001372 0.000000235 -0.000000678 33 1 -0.000000403 0.000000258 -0.000000481 34 1 -0.000000617 -0.000000209 0.000000256 35 1 -0.000001406 -0.000000444 0.000000449 36 1 -0.000000225 0.000000042 -0.000000132 37 1 0.000001015 -0.000000001 0.000000194 38 1 0.000001348 0.000000014 0.000000260 39 1 0.000001703 -0.000000011 0.000000358 40 1 0.000000869 -0.000000063 0.000000251 41 1 0.000000505 -0.000000028 0.000000139 42 1 -0.000000519 0.000000257 -0.000000545 43 1 -0.000000225 0.000000328 -0.000000577 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001703 RMS 0.000000583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000090 RMS 0.000000023 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 75 DE= 4.46D-11 DEPred=-5.22D-12 R=-8.54D+00 Trust test=-8.54D+00 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 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 --- 0.00065 0.00322 0.00461 0.00561 0.00869 Eigenvalues --- 0.01196 0.01505 0.01531 0.01708 0.01786 Eigenvalues --- 0.01817 0.01877 0.01935 0.02025 0.02063 Eigenvalues --- 0.02064 0.02105 0.02127 0.02132 0.02169 Eigenvalues --- 0.02171 0.02180 0.02201 0.02207 0.02264 Eigenvalues --- 0.02296 0.02338 0.02457 0.02479 0.02496 Eigenvalues --- 0.02525 0.03888 0.04470 0.04877 0.05495 Eigenvalues --- 0.05771 0.06265 0.06522 0.07200 0.07350 Eigenvalues --- 0.07710 0.08346 0.09436 0.11967 0.12730 Eigenvalues --- 0.15047 0.15676 0.15845 0.15935 0.15961 Eigenvalues --- 0.15993 0.16003 0.16006 0.16020 0.16066 Eigenvalues --- 0.16192 0.16668 0.18810 0.20728 0.22034 Eigenvalues --- 0.22682 0.22965 0.23084 0.23330 0.23714 Eigenvalues --- 0.23902 0.24249 0.24362 0.24746 0.24977 Eigenvalues --- 0.25047 0.25126 0.25422 0.25813 0.25968 Eigenvalues --- 0.27371 0.28316 0.31607 0.33128 0.34315 Eigenvalues --- 0.34440 0.34652 0.34970 0.35215 0.35323 Eigenvalues --- 0.35356 0.35382 0.35444 0.35534 0.35706 Eigenvalues --- 0.35829 0.35922 0.36287 0.37017 0.39779 Eigenvalues --- 0.40332 0.40915 0.41428 0.41735 0.42378 Eigenvalues --- 0.43120 0.43977 0.44720 0.45516 0.45686 Eigenvalues --- 0.46239 0.46541 0.46747 0.47183 0.48484 Eigenvalues --- 0.49420 0.50013 0.51529 0.51963 0.52197 Eigenvalues --- 0.53321 0.54181 0.54590 0.55754 0.56910 Eigenvalues --- 0.59842 0.66218 1.26295 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-1.28334900D-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: 0.34464 0.65536 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002515 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35230 0.00000 0.00000 0.00000 0.00000 3.35230 R2 3.19339 -0.00000 -0.00000 0.00000 -0.00000 3.19339 R3 2.54305 -0.00000 -0.00000 -0.00000 -0.00000 2.54304 R4 2.58660 0.00000 0.00000 -0.00000 0.00000 2.58660 R5 1.82708 -0.00000 -0.00000 -0.00000 -0.00000 1.82708 R6 2.66304 0.00000 0.00000 0.00000 0.00000 2.66304 R7 2.56909 0.00000 0.00000 0.00000 0.00000 2.56909 R8 2.49445 -0.00000 -0.00000 -0.00000 -0.00000 2.49445 R9 2.55544 0.00000 0.00000 0.00000 0.00000 2.55544 R10 2.49580 -0.00000 -0.00000 -0.00000 -0.00000 2.49580 R11 2.54688 0.00000 0.00000 -0.00000 0.00000 2.54688 R12 2.72366 -0.00000 -0.00000 0.00000 -0.00000 2.72366 R13 2.53348 -0.00000 0.00000 -0.00000 0.00000 2.53348 R14 2.53435 0.00000 -0.00000 -0.00000 -0.00000 2.53435 R15 2.19709 0.00000 0.00000 0.00000 0.00000 2.19709 R16 2.04404 0.00000 -0.00000 0.00000 -0.00000 2.04404 R17 2.04140 -0.00000 0.00000 -0.00000 0.00000 2.04140 R18 2.92738 -0.00000 -0.00000 -0.00000 -0.00000 2.92738 R19 2.05601 -0.00000 -0.00000 0.00000 -0.00000 2.05601 R20 2.06534 -0.00000 -0.00000 -0.00000 -0.00000 2.06534 R21 2.96235 0.00000 -0.00000 -0.00000 -0.00000 2.96235 R22 2.79145 0.00000 0.00000 -0.00000 0.00000 2.79145 R23 2.64309 0.00000 -0.00000 0.00000 -0.00000 2.64309 R24 2.63805 0.00000 0.00000 -0.00000 0.00000 2.63805 R25 2.62223 -0.00000 0.00000 -0.00000 -0.00000 2.62223 R26 2.04743 -0.00000 -0.00000 0.00000 -0.00000 2.04743 R27 2.64128 0.00000 -0.00000 0.00000 0.00000 2.64128 R28 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R29 2.05862 0.00000 -0.00000 0.00000 0.00000 2.05862 R30 2.58296 -0.00000 -0.00000 -0.00000 -0.00000 2.58296 R31 2.61547 -0.00000 -0.00000 0.00000 -0.00000 2.61547 R32 2.05043 -0.00000 -0.00000 -0.00000 -0.00000 2.05043 R33 2.64776 -0.00000 -0.00000 -0.00000 -0.00000 2.64776 R34 2.04372 0.00000 0.00000 -0.00000 -0.00000 2.04372 R35 2.78109 -0.00000 -0.00000 -0.00000 -0.00000 2.78109 R36 2.64896 -0.00000 -0.00000 -0.00000 -0.00000 2.64896 R37 2.65003 -0.00000 -0.00000 -0.00000 -0.00000 2.65003 R38 2.61923 0.00000 0.00000 -0.00000 0.00000 2.61923 R39 2.04976 -0.00000 0.00000 -0.00000 0.00000 2.04976 R40 2.64885 -0.00000 -0.00000 0.00000 0.00000 2.64885 R41 2.04932 -0.00000 -0.00000 0.00000 -0.00000 2.04932 R42 2.64977 -0.00000 0.00000 0.00000 0.00000 2.64977 R43 2.70231 -0.00000 -0.00000 0.00000 -0.00000 2.70231 R44 2.61796 -0.00000 0.00000 -0.00000 0.00000 2.61796 R45 2.04961 -0.00000 -0.00000 -0.00000 -0.00000 2.04961 R46 2.04875 0.00000 0.00000 -0.00000 0.00000 2.04875 A1 1.55406 -0.00000 -0.00000 -0.00000 -0.00000 1.55406 A2 1.90318 -0.00000 -0.00000 -0.00000 -0.00000 1.90318 A3 1.78730 -0.00000 -0.00000 0.00000 -0.00000 1.78730 A4 1.78511 0.00000 0.00000 -0.00000 0.00000 1.78511 A5 1.91530 -0.00000 -0.00000 0.00000 -0.00000 1.91530 A6 2.11135 0.00000 0.00000 -0.00000 -0.00000 2.11135 A7 2.25599 0.00000 0.00000 -0.00000 0.00000 2.25599 A8 1.95899 0.00000 -0.00000 0.00000 -0.00000 1.95899 A9 2.01127 -0.00000 -0.00000 0.00000 -0.00000 2.01127 A10 2.15100 -0.00000 -0.00000 -0.00000 -0.00000 2.15100 A11 2.12089 0.00000 0.00000 -0.00000 0.00000 2.12089 A12 1.92579 0.00000 0.00000 -0.00000 0.00000 1.92579 A13 2.21563 0.00000 0.00000 0.00000 0.00000 2.21563 A14 2.14177 -0.00000 -0.00000 -0.00000 -0.00000 2.14177 A15 1.96121 -0.00000 0.00000 -0.00000 0.00000 1.96121 A16 1.87759 0.00000 0.00000 -0.00000 0.00000 1.87759 A17 1.90844 0.00000 -0.00000 0.00000 -0.00000 1.90844 A18 1.92025 0.00000 0.00000 0.00000 0.00000 1.92025 A19 1.88301 -0.00000 -0.00000 0.00000 -0.00000 1.88301 A20 1.91322 -0.00000 -0.00000 0.00000 -0.00000 1.91322 A21 1.83668 -0.00000 -0.00000 0.00000 -0.00000 1.83668 A22 1.95111 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0.00000 -0.00000 -0.00463 D95 -0.00102 -0.00000 -0.00000 0.00000 -0.00000 -0.00102 D96 3.14135 -0.00000 0.00000 -0.00000 0.00000 3.14135 D97 3.13867 -0.00000 -0.00000 0.00000 -0.00000 3.13866 D98 -0.00215 -0.00000 -0.00000 -0.00000 -0.00000 -0.00215 D99 0.00130 -0.00000 0.00000 0.00000 0.00000 0.00130 D100 -3.14099 -0.00000 0.00000 -0.00000 0.00000 -3.14099 D101 -3.14107 -0.00000 -0.00000 0.00000 -0.00000 -3.14107 D102 -0.00018 -0.00000 -0.00000 0.00000 -0.00000 -0.00018 D103 0.00045 0.00000 0.00000 -0.00000 0.00000 0.00045 D104 3.14091 0.00000 0.00000 -0.00000 0.00000 3.14091 D105 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14044 D106 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 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=-1.050161D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188314 5.347829 7.722858 2 9 0 -0.344098 7.422900 1.453287 3 9 0 2.950009 10.166725 4.809990 4 8 0 2.719529 5.927454 5.037975 5 1 0 1.771469 5.742805 4.994544 6 7 0 5.179231 6.080580 1.628697 7 7 0 4.919256 8.144669 2.520669 8 7 0 4.750545 7.192485 3.465948 9 7 0 1.879735 7.719598 8.749509 10 7 0 -0.096610 9.160464 15.950378 11 6 0 5.173793 7.427119 1.441485 12 6 0 4.904921 5.972069 2.915320 13 6 0 4.413376 7.545209 4.822135 14 6 0 2.912830 7.320034 5.134175 15 6 0 2.012011 8.104087 4.118704 16 6 0 1.196084 7.402878 3.224930 17 6 0 0.435480 8.112358 2.306441 18 6 0 0.408436 9.509764 2.296065 19 6 0 1.248403 10.183502 3.158239 20 6 0 2.047287 9.496758 4.029117 21 6 0 2.560829 7.839703 6.471363 22 6 0 2.201598 7.117191 7.595873 23 6 0 1.753342 5.496160 9.349036 24 6 0 1.635893 6.839037 9.731223 25 6 0 1.266571 7.314691 11.074062 26 6 0 1.078574 6.427623 12.143047 27 6 0 0.727822 6.898030 13.398747 28 6 0 0.560137 8.274456 13.603995 29 6 0 0.748115 9.170788 12.542199 30 6 0 1.098275 8.689876 11.291063 31 6 0 0.197999 8.763486 14.898064 32 1 0 5.368841 7.893631 0.485287 33 1 0 4.809619 5.058640 3.484117 34 1 0 1.179777 6.320358 3.182980 35 1 0 -0.313675 10.013213 1.654323 36 1 0 2.573270 8.916984 6.600304 37 1 0 1.594806 4.613721 9.953842 38 1 0 1.209351 5.359455 12.007193 39 1 0 0.584638 6.206683 14.221901 40 1 0 0.618347 10.235445 12.703560 41 1 0 1.245148 9.375149 10.463888 42 1 0 4.669887 8.593168 4.962549 43 1 0 4.995832 6.929222 5.511918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072945 0.000000 3 F 5.682142 5.444922 0.000000 4 O 2.797634 4.946934 4.251649 0.000000 5 H 2.788093 4.454082 4.581930 0.966850 0.000000 6 N 6.827980 5.686806 5.637963 4.206752 4.801652 7 N 6.507160 5.418778 3.634231 4.011442 4.668787 8 N 5.299912 5.482634 3.727529 2.862970 3.648709 9 N 2.602791 7.633369 4.759593 4.206248 4.244903 10 N 9.351425 14.602946 11.593218 11.724485 11.627571 11 C 7.258938 5.517905 4.878266 4.605122 5.199707 12 C 5.557162 5.638675 5.000659 3.046899 3.767527 13 C 4.265393 5.830751 3.002322 2.352199 3.202821 14 C 3.334037 4.916004 2.865331 1.409220 1.951885 15 C 4.540701 3.622115 2.369006 2.466450 2.529943 16 C 5.043719 2.347612 3.636965 2.790142 2.493681 17 C 6.328714 1.345721 4.100126 4.177554 3.824336 18 C 7.066806 2.373096 3.634695 5.068744 4.830075 19 C 6.715871 3.614394 2.371503 4.879710 4.833778 20 C 5.556728 4.080994 1.368768 3.769568 3.885910 21 C 2.813262 5.813210 2.885594 2.395096 2.683480 22 C 1.773963 6.656229 4.197727 2.868200 2.973359 23 C 1.689869 8.393714 6.621867 4.439007 4.361509 24 C 2.561718 8.531440 6.084319 4.902227 4.863767 25 C 3.993585 9.755269 7.085665 6.361593 6.299705 26 C 4.683540 10.829844 8.441378 7.309237 7.214580 27 C 6.062333 12.004937 9.454588 8.649360 8.547185 28 C 6.767856 12.214028 9.307346 9.140465 9.055343 29 C 6.317851 11.278830 8.101067 8.409464 8.352570 30 C 5.008947 10.023348 6.900312 7.025707 6.984595 31 C 8.192169 13.522317 10.550444 10.565157 10.472823 32 H 8.305377 5.813457 5.451675 5.622426 6.156341 33 H 4.992174 6.022856 5.595410 2.745503 3.461189 34 H 4.751152 2.555315 4.536013 2.442583 1.991339 35 H 8.053129 2.598281 4.542404 6.110880 5.808726 36 H 3.761275 6.102058 2.215628 3.376323 3.646474 37 H 2.422489 9.160255 7.689709 5.211204 5.089271 38 H 4.394773 10.865355 8.828333 7.153549 7.045579 39 H 6.748849 12.859986 10.481458 9.432933 9.314927 40 H 7.152690 11.636380 8.231028 9.040739 8.996801 41 H 4.962067 9.355635 5.958163 6.595524 6.586703 42 H 4.930491 6.230930 2.336093 3.303880 4.065271 43 H 3.907841 6.725404 3.893523 2.531742 3.474447 6 7 8 9 10 6 N 0.000000 7 N 2.263551 0.000000 8 N 2.189885 1.352283 0.000000 9 N 8.017420 6.943905 6.036175 0.000000 10 N 15.570187 14.371772 13.536205 7.604903 0.000000 11 C 1.359502 1.320721 2.081500 8.021444 15.533499 12 C 1.320008 2.208199 1.347753 6.800247 14.321100 13 C 3.595791 2.431462 1.441298 4.676967 12.115561 14 C 4.354445 3.396495 2.485245 3.781214 11.376914 15 C 4.508436 3.317745 2.959168 4.648622 12.064441 16 C 4.490199 3.861120 3.568829 5.575721 12.911127 17 C 5.204867 4.489007 4.561842 6.614624 13.694475 18 C 5.913135 4.718202 5.058884 6.856847 13.668114 19 C 5.884291 4.247176 4.615828 6.142614 12.903275 20 C 5.219326 3.514508 3.596448 5.046630 12.117172 21 C 5.779442 4.611200 3.774422 2.380812 9.932680 22 C 6.748930 5.847997 4.853769 1.340659 8.902499 23 C 8.466516 7.978985 6.816998 2.306314 7.773491 24 C 8.875890 8.029771 7.005687 1.341122 6.860647 25 C 10.297905 9.337639 8.368775 2.437922 5.389211 26 C 11.291031 10.501868 9.453064 3.718488 4.831692 27 C 12.610208 11.724112 10.720518 4.859763 3.508435 28 C 13.021401 11.910452 11.023165 5.061150 2.592651 29 C 12.177385 10.903321 10.114913 4.215568 3.511318 30 C 10.808512 9.582116 8.764341 2.830480 4.833055 31 C 14.425212 13.261715 12.405119 6.459308 1.162649 32 H 2.151857 2.099506 3.123817 8.972263 16.451293 33 H 2.150246 3.234783 2.134740 6.587053 14.010843 34 H 4.297548 4.213130 3.686605 5.782219 13.141606 35 H 6.755611 5.623663 6.073287 7.772605 14.323111 36 H 6.289125 4.769019 4.187912 2.556131 9.726841 37 H 9.181929 8.875337 7.661689 3.343363 7.713119 38 H 11.135222 10.560064 9.426183 4.078260 5.630445 39 H 13.405781 12.627886 11.576576 5.823509 3.489492 40 H 12.677427 11.249908 10.567315 4.853360 3.494077 41 H 10.217230 8.837866 8.125453 2.466302 5.652254 42 H 4.205603 2.495218 2.051398 4.784259 11.990568 43 H 3.979099 3.229666 2.077370 4.562538 11.826786 11 12 13 14 15 11 C 0.000000 12 C 2.088457 0.000000 13 C 3.467127 2.520382 0.000000 14 C 4.331209 3.272423 1.549100 0.000000 15 C 4.197934 3.789797 2.563925 1.567608 0.000000 16 C 4.359292 3.987298 3.594759 2.568909 1.398665 17 C 4.865112 4.992742 4.740678 3.842020 2.402044 18 C 5.270326 5.754749 5.126407 4.372845 2.805244 19 C 5.094465 5.582590 4.443670 3.856694 2.414448 20 C 4.555687 4.672264 3.167934 2.590067 1.395995 21 C 5.683087 4.650619 2.497721 1.477170 2.430247 22 C 6.841526 5.525109 3.573344 2.570400 3.619476 23 C 8.829351 7.179947 5.636241 4.736664 5.850176 24 C 9.032293 7.608857 5.684386 4.795287 5.765603 25 C 10.395458 9.033564 7.003007 6.163802 7.039590 26 C 11.501879 9.999970 8.121924 7.299670 8.250570 27 C 12.768035 11.322888 9.357373 8.558943 9.445788 28 C 13.035737 11.765454 9.617709 8.842168 9.597276 29 C 12.076956 10.963012 8.699198 7.936631 8.584320 30 C 10.733992 9.593231 7.358477 6.563257 7.254019 31 C 14.409160 13.173202 10.989902 10.236571 10.950801 32 H 1.081662 3.132520 4.454498 5.288965 4.951193 33 H 3.148755 1.080261 2.851372 3.381479 4.183785 34 H 4.495541 3.750952 3.826650 2.794635 2.179423 35 H 6.070048 6.719725 6.202507 5.456457 3.889313 36 H 5.966224 5.261960 2.903385 2.194330 2.670983 37 H 9.653216 7.895743 6.547700 5.682474 6.812162 38 H 11.472847 9.833346 8.165070 7.347387 8.390801 39 H 13.634105 12.106141 10.237504 9.447052 10.378445 40 H 12.468885 11.504813 9.151857 8.429701 8.954593 41 H 10.031591 9.052942 6.724264 5.950673 6.516520 42 H 3.743191 3.334149 1.087995 2.176597 2.831179 43 H 4.104631 2.768885 1.092930 2.152747 3.496361 16 17 18 19 20 16 C 0.000000 17 C 1.387625 0.000000 18 C 2.433546 1.397706 0.000000 19 C 2.781916 2.382445 1.379424 0.000000 20 C 2.399083 2.735342 2.385260 1.366844 0.000000 21 C 3.548615 4.683804 4.985480 4.265284 2.995684 22 C 4.494198 5.664593 6.085047 5.477540 4.290443 23 C 6.438228 7.627542 8.225702 7.781524 6.662787 24 C 6.545471 7.628218 7.995061 7.385101 6.304502 25 C 7.849944 8.842972 9.088892 8.419659 7.416346 26 C 8.972053 10.000535 10.339812 9.739725 8.728909 27 C 10.197093 11.162406 11.410202 10.767235 9.812459 28 C 10.434992 11.299404 11.376215 10.641052 9.766469 29 C 9.494087 10.295084 10.257365 9.451698 8.617811 30 C 8.168747 9.027527 9.058591 8.270205 7.368008 31 C 11.794468 12.610683 12.625830 11.871954 11.049505 32 H 5.015813 5.263316 5.522356 5.419058 5.114828 33 H 4.315120 5.463077 6.371372 6.249214 5.255892 34 H 1.083455 2.129217 3.399102 3.863833 3.399712 35 H 3.400005 2.144701 1.089376 2.175051 3.388291 36 H 3.947443 4.863623 4.854314 3.899635 2.687713 37 H 7.294973 8.489242 9.166256 8.793332 7.690979 38 H 9.016868 10.113454 10.591154 10.078540 9.026025 39 H 11.078723 12.067809 12.376063 11.775411 10.810031 40 H 9.909674 10.613247 10.434875 9.566234 8.822329 41 H 7.502984 8.294223 8.211671 7.350235 6.485715 42 H 4.062440 5.021582 5.109818 4.182254 2.926739 43 H 4.460128 5.698395 6.168071 5.493029 4.181491 21 22 23 24 25 21 C 0.000000 22 C 1.384049 0.000000 23 C 3.798056 2.429456 0.000000 24 C 3.533203 2.226457 1.401135 0.000000 25 C 4.809946 3.607087 2.553373 1.471687 0.000000 26 C 6.029846 4.734287 3.021495 2.509334 1.401771 27 C 7.227401 5.991110 4.406483 3.778731 2.422400 28 C 7.420662 6.334918 5.219899 4.268026 2.796562 29 C 6.474008 5.549416 4.970882 3.758564 2.422668 30 C 5.107971 4.164743 3.794786 2.479463 1.402336 31 C 8.800320 7.748980 6.624667 5.698007 4.226564 32 H 6.612181 7.822705 9.868421 10.026684 11.370397 33 H 4.659936 5.286392 6.627935 7.229708 8.674689 34 H 3.876748 4.599205 6.247281 6.584569 7.953955 35 H 6.015879 7.072168 9.158872 8.894522 9.925255 36 H 1.085042 2.090109 4.464286 3.872879 4.928419 37 H 4.844359 3.492216 1.081491 2.236801 2.942426 38 H 6.214784 4.851179 2.716692 2.747935 2.167247 39 H 8.163512 6.880976 5.061178 4.655233 3.406113 40 H 6.953639 6.190207 5.916238 4.626638 3.406796 41 H 4.475362 3.773418 4.067888 2.668585 2.149013 42 H 2.700436 3.899404 6.110561 5.917968 7.111094 43 H 2.771056 3.490837 5.224067 5.394428 6.707713 26 27 28 29 30 26 C 0.000000 27 C 1.386035 0.000000 28 C 2.411211 1.401712 0.000000 29 C 2.791680 2.428892 1.402197 0.000000 30 C 2.417447 2.791108 2.410772 1.385363 0.000000 31 C 3.717766 2.451242 1.430003 2.453288 3.718383 32 H 12.508354 13.758188 13.977451 12.975028 11.646309 33 H 9.527428 10.878618 11.437286 10.744973 9.375946 34 H 8.961280 10.242063 10.620734 9.793174 8.447619 35 H 11.171756 12.195105 12.107084 10.971916 9.829119 36 H 6.257238 7.328076 7.315547 6.221071 4.922439 37 H 2.889525 4.223399 5.272110 5.308798 4.318534 38 H 1.084686 2.129673 3.386516 3.876240 3.408356 39 H 2.148121 1.084455 2.158262 3.410871 3.875549 40 H 3.876273 3.410808 2.158622 1.084606 2.148084 41 H 3.396355 3.875196 3.397210 2.146668 1.084153 42 H 8.315447 9.464820 9.574247 8.553657 7.267452 43 H 7.718055 8.967662 9.325597 8.514257 7.189532 31 32 33 34 35 31 C 0.000000 32 H 15.336961 0.000000 33 H 12.855781 4.164478 0.000000 34 H 12.007329 5.225035 3.854655 0.000000 35 H 13.312412 6.176590 7.358266 4.266659 0.000000 36 H 8.632398 6.801169 5.440469 4.512471 5.830858 37 H 6.604312 10.707692 7.238116 6.994957 10.083592 38 H 4.579016 12.509106 9.257173 8.876426 11.452467 39 H 2.672812 14.643392 11.596054 11.055536 13.162092 40 H 2.675669 13.316812 11.373839 10.309440 11.090703 41 H 4.597017 10.898266 8.947341 7.896052 8.969141 42 H 10.896846 4.585167 3.833820 4.529172 6.147908 43 H 10.699694 5.131884 2.765091 4.511866 7.251407 36 37 38 39 40 36 H 0.000000 37 H 5.542715 0.000000 38 H 6.614435 2.218321 0.000000 39 H 8.330014 4.666293 2.452140 0.000000 40 H 6.542920 6.333893 4.960796 4.305510 0.000000 41 H 4.111095 4.801417 4.302194 4.959648 2.479742 42 H 2.680093 7.085558 8.488771 10.398085 8.890180 43 H 3.317317 6.054685 7.680509 9.790020 9.045065 41 42 43 41 H 0.000000 42 H 6.527255 0.000000 43 H 6.676241 1.782348 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): 0.3150512 0.0583377 0.0552083 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 2801.3844184275 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-83015.chk" B after Tr= -0.000036 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= 37192323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 35. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 766 618. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 35. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 2842 2597. Error on total polarization charges = 0.00821 SCF Done: E(RAPF) = -1753.54017657 A.U. after 5 cycles NFock= 5 Conv=0.50D-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 0.000000447 0.000000019 0.000000057 2 9 -0.000001117 -0.000000447 0.000000526 3 9 -0.000000740 0.000000061 -0.000000213 4 8 -0.000000178 0.000000030 -0.000000070 5 1 -0.000000173 -0.000000099 0.000000127 6 7 -0.000000907 0.000000248 -0.000000613 7 7 -0.000000985 0.000000207 -0.000000573 8 7 -0.000000668 0.000000253 -0.000000527 9 7 0.000000378 0.000000015 0.000000046 10 7 0.000001688 -0.000000060 0.000000426 11 6 -0.000001117 0.000000238 -0.000000626 12 6 -0.000000633 0.000000262 -0.000000519 13 6 -0.000000429 0.000000224 -0.000000478 14 6 -0.000000331 0.000000061 -0.000000163 15 6 -0.000000652 -0.000000116 0.000000018 16 6 -0.000000736 -0.000000207 0.000000215 17 6 -0.000001012 -0.000000300 0.000000351 18 6 -0.000001198 -0.000000335 0.000000326 19 6 -0.000001135 -0.000000202 0.000000091 20 6 -0.000000843 -0.000000107 -0.000000026 21 6 -0.000000123 0.000000035 -0.000000093 22 6 0.000000191 0.000000025 0.000000020 23 6 0.000000774 -0.000000001 0.000000133 24 6 0.000000670 0.000000003 0.000000119 25 6 0.000000901 -0.000000004 0.000000196 26 6 0.000001229 -0.000000009 0.000000261 27 6 0.000001429 -0.000000014 0.000000321 28 6 0.000001307 -0.000000040 0.000000323 29 6 0.000000979 -0.000000037 0.000000261 30 6 0.000000782 -0.000000021 0.000000191 31 6 0.000001517 -0.000000048 0.000000377 32 1 -0.000001374 0.000000238 -0.000000675 33 1 -0.000000399 0.000000237 -0.000000485 34 1 -0.000000618 -0.000000209 0.000000235 35 1 -0.000001385 -0.000000443 0.000000465 36 1 -0.000000229 0.000000045 -0.000000117 37 1 0.000001004 0.000000003 0.000000193 38 1 0.000001335 0.000000005 0.000000253 39 1 0.000001690 -0.000000014 0.000000359 40 1 0.000000880 -0.000000047 0.000000257 41 1 0.000000521 -0.000000026 0.000000148 42 1 -0.000000530 0.000000260 -0.000000544 43 1 -0.000000207 0.000000317 -0.000000570 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001690 RMS 0.000000582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000028 RMS 0.000000007 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 76 DE= 2.59D-11 DEPred=-1.05D-11 R=-2.47D+00 Trust test=-2.47D+00 RLast= 7.90D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 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 --- 0.00064 0.00329 0.00462 0.00563 0.00873 Eigenvalues --- 0.01195 0.01503 0.01531 0.01709 0.01786 Eigenvalues --- 0.01818 0.01863 0.01931 0.02024 0.02064 Eigenvalues --- 0.02064 0.02103 0.02127 0.02132 0.02168 Eigenvalues --- 0.02171 0.02176 0.02201 0.02208 0.02239 Eigenvalues --- 0.02297 0.02339 0.02458 0.02479 0.02494 Eigenvalues --- 0.02525 0.03886 0.04482 0.04879 0.05495 Eigenvalues --- 0.05772 0.06261 0.06524 0.07191 0.07348 Eigenvalues --- 0.07713 0.08346 0.09445 0.11943 0.12722 Eigenvalues --- 0.15023 0.15677 0.15852 0.15936 0.15960 Eigenvalues --- 0.15993 0.16003 0.16006 0.16021 0.16070 Eigenvalues --- 0.16182 0.16636 0.18785 0.20716 0.22033 Eigenvalues --- 0.22677 0.22963 0.23077 0.23342 0.23719 Eigenvalues --- 0.23904 0.24254 0.24375 0.24754 0.24973 Eigenvalues --- 0.25043 0.25136 0.25421 0.25813 0.25970 Eigenvalues --- 0.27369 0.28319 0.31605 0.33134 0.34315 Eigenvalues --- 0.34441 0.34648 0.34971 0.35216 0.35323 Eigenvalues --- 0.35356 0.35381 0.35444 0.35535 0.35712 Eigenvalues --- 0.35831 0.35922 0.36294 0.37030 0.39786 Eigenvalues --- 0.40371 0.40848 0.41388 0.41705 0.42377 Eigenvalues --- 0.43127 0.44012 0.44758 0.45524 0.45693 Eigenvalues --- 0.46215 0.46536 0.46752 0.47165 0.48499 Eigenvalues --- 0.49408 0.50005 0.51497 0.51956 0.52203 Eigenvalues --- 0.53318 0.54182 0.54575 0.55758 0.56909 Eigenvalues --- 0.59849 0.66236 1.26294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-9.87178155D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.77229 0.22771 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000565 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35230 0.00000 -0.00000 0.00000 -0.00000 3.35230 R2 3.19339 -0.00000 0.00000 -0.00000 -0.00000 3.19339 R3 2.54304 0.00000 0.00000 -0.00000 -0.00000 2.54304 R4 2.58660 0.00000 -0.00000 0.00000 0.00000 2.58660 R5 1.82708 0.00000 0.00000 -0.00000 -0.00000 1.82708 R6 2.66304 -0.00000 -0.00000 0.00000 -0.00000 2.66304 R7 2.56909 -0.00000 -0.00000 0.00000 -0.00000 2.56909 R8 2.49445 0.00000 0.00000 0.00000 0.00000 2.49445 R9 2.55544 -0.00000 -0.00000 -0.00000 -0.00000 2.55544 R10 2.49580 0.00000 0.00000 -0.00000 0.00000 2.49580 R11 2.54688 -0.00000 -0.00000 -0.00000 -0.00000 2.54688 R12 2.72366 -0.00000 0.00000 -0.00000 -0.00000 2.72366 R13 2.53348 -0.00000 -0.00000 -0.00000 -0.00000 2.53348 R14 2.53435 0.00000 0.00000 0.00000 0.00000 2.53435 R15 2.19709 -0.00000 -0.00000 0.00000 -0.00000 2.19709 R16 2.04404 -0.00000 0.00000 -0.00000 0.00000 2.04404 R17 2.04140 0.00000 -0.00000 0.00000 0.00000 2.04140 R18 2.92738 0.00000 0.00000 -0.00000 -0.00000 2.92738 R19 2.05601 -0.00000 0.00000 -0.00000 -0.00000 2.05601 R20 2.06534 0.00000 0.00000 -0.00000 0.00000 2.06534 R21 2.96235 -0.00000 0.00000 -0.00000 0.00000 2.96235 R22 2.79145 0.00000 -0.00000 0.00000 -0.00000 2.79145 R23 2.64309 -0.00000 0.00000 -0.00000 -0.00000 2.64309 R24 2.63805 0.00000 -0.00000 0.00000 0.00000 2.63805 R25 2.62223 -0.00000 0.00000 -0.00000 -0.00000 2.62223 R26 2.04743 -0.00000 0.00000 -0.00000 -0.00000 2.04743 R27 2.64128 -0.00000 -0.00000 -0.00000 -0.00000 2.64128 R28 2.60673 -0.00000 -0.00000 -0.00000 -0.00000 2.60673 R29 2.05862 -0.00000 -0.00000 -0.00000 -0.00000 2.05862 R30 2.58296 0.00000 0.00000 0.00000 0.00000 2.58296 R31 2.61547 0.00000 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1.78511 0.00000 -0.00000 0.00000 0.00000 1.78511 A5 1.91530 -0.00000 0.00000 -0.00000 -0.00000 1.91530 A6 2.11135 0.00000 0.00000 0.00000 0.00000 2.11135 A7 2.25599 0.00000 -0.00000 0.00000 0.00000 2.25599 A8 1.95899 0.00000 0.00000 0.00000 0.00000 1.95899 A9 2.01127 -0.00000 0.00000 -0.00000 -0.00000 2.01127 A10 2.15100 0.00000 0.00000 -0.00000 -0.00000 2.15100 A11 2.12089 0.00000 -0.00000 0.00000 0.00000 2.12089 A12 1.92579 0.00000 -0.00000 0.00000 0.00000 1.92579 A13 2.21563 -0.00000 -0.00000 0.00000 -0.00000 2.21563 A14 2.14177 -0.00000 0.00000 -0.00000 -0.00000 2.14177 A15 1.96121 0.00000 -0.00000 0.00000 0.00000 1.96121 A16 1.87759 -0.00000 -0.00000 0.00000 -0.00000 1.87759 A17 1.90844 -0.00000 0.00000 -0.00000 0.00000 1.90844 A18 1.92025 -0.00000 -0.00000 0.00000 0.00000 1.92025 A19 1.88301 -0.00000 0.00000 -0.00000 -0.00000 1.88301 A20 1.91322 0.00000 0.00000 -0.00000 -0.00000 1.91322 A21 1.83668 0.00000 0.00000 -0.00000 -0.00000 1.83668 A22 1.95111 -0.00000 -0.00000 0.00000 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0.00000 0.00000 3.13674 D77 -3.12698 -0.00000 -0.00000 -0.00000 -0.00000 -3.12698 D78 0.00386 -0.00000 -0.00000 0.00000 -0.00000 0.00386 D79 -3.07756 -0.00000 -0.00001 0.00000 -0.00001 -3.07756 D80 0.06394 -0.00000 -0.00001 0.00000 -0.00001 0.06393 D81 0.07536 -0.00000 -0.00001 -0.00000 -0.00001 0.07535 D82 -3.06633 -0.00000 -0.00001 -0.00000 -0.00001 -3.06634 D83 -3.13895 0.00000 -0.00000 -0.00000 -0.00000 -3.13895 D84 0.00829 -0.00000 -0.00000 -0.00000 -0.00000 0.00829 D85 0.00274 0.00000 -0.00000 -0.00000 -0.00000 0.00274 D86 -3.13321 -0.00000 -0.00000 0.00000 -0.00000 -3.13321 D87 3.13923 0.00000 0.00000 -0.00000 0.00000 3.13923 D88 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D89 -0.00245 0.00000 0.00000 -0.00000 0.00000 -0.00245 D90 3.14026 -0.00000 0.00000 0.00000 0.00000 3.14026 D91 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D92 -3.14069 -0.00000 -0.00000 0.00000 -0.00000 -3.14069 D93 3.13505 -0.00000 0.00000 -0.00000 0.00000 3.13505 D94 -0.00463 0.00000 0.00000 -0.00000 0.00000 -0.00463 D95 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D96 3.14135 0.00000 -0.00000 0.00000 0.00000 3.14135 D97 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D98 -0.00215 0.00000 0.00000 0.00000 0.00000 -0.00215 D99 0.00130 0.00000 -0.00000 -0.00000 -0.00000 0.00130 D100 -3.14099 0.00000 -0.00000 0.00000 -0.00000 -3.14099 D101 -3.14107 0.00000 0.00000 -0.00000 0.00000 -3.14107 D102 -0.00018 0.00000 0.00000 -0.00000 0.00000 -0.00018 D103 0.00045 -0.00000 -0.00000 0.00000 -0.00000 0.00045 D104 3.14091 -0.00000 -0.00000 0.00000 -0.00000 3.14091 D105 -3.14044 -0.00000 -0.00000 -0.00000 -0.00000 -3.14044 D106 0.00003 0.00000 -0.00000 -0.00000 -0.00000 0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-7.352617D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188317 5.347828 7.722859 2 9 0 -0.344100 7.422896 1.453290 3 9 0 2.950007 10.166724 4.809990 4 8 0 2.719532 5.927453 5.037975 5 1 0 1.771472 5.742803 4.994545 6 7 0 5.179232 6.080583 1.628696 7 7 0 4.919255 8.144671 2.520668 8 7 0 4.750545 7.192488 3.465947 9 7 0 1.879736 7.719598 8.749509 10 7 0 -0.096611 9.160465 15.950377 11 6 0 5.173792 7.427122 1.441484 12 6 0 4.904923 5.972071 2.915319 13 6 0 4.413377 7.545211 4.822134 14 6 0 2.912831 7.320034 5.134175 15 6 0 2.012011 8.104086 4.118705 16 6 0 1.196084 7.402876 3.224931 17 6 0 0.435478 8.112355 2.306443 18 6 0 0.408433 9.509761 2.296067 19 6 0 1.248399 10.183500 3.158240 20 6 0 2.047285 9.496757 4.029117 21 6 0 2.560830 7.839702 6.471363 22 6 0 2.201600 7.117191 7.595873 23 6 0 1.753345 5.496160 9.349036 24 6 0 1.635893 6.839037 9.731223 25 6 0 1.266571 7.314691 11.074062 26 6 0 1.078564 6.427623 12.143044 27 6 0 0.727811 6.898029 13.398745 28 6 0 0.560136 8.274457 13.603994 29 6 0 0.748124 9.170789 12.542201 30 6 0 1.098285 8.689877 11.291065 31 6 0 0.197998 8.763487 14.898063 32 1 0 5.368839 7.893634 0.485286 33 1 0 4.809622 5.058642 3.484116 34 1 0 1.179778 6.320356 3.182982 35 1 0 -0.313679 10.013209 1.654325 36 1 0 2.573271 8.916984 6.600304 37 1 0 1.594809 4.613721 9.953843 38 1 0 1.209332 5.359453 12.007189 39 1 0 0.584620 6.206683 14.221896 40 1 0 0.618364 10.235447 12.703563 41 1 0 1.245165 9.375150 10.463891 42 1 0 4.669887 8.593170 4.962548 43 1 0 4.995834 6.929224 5.511917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072944 0.000000 3 F 5.682142 5.444922 0.000000 4 O 2.797634 4.946934 4.251649 0.000000 5 H 2.788093 4.454081 4.581930 0.966850 0.000000 6 N 6.827981 5.686806 5.637963 4.206752 4.801652 7 N 6.507160 5.418778 3.634230 4.011442 4.668787 8 N 5.299913 5.482635 3.727529 2.862970 3.648709 9 N 2.602791 7.633367 4.759593 4.206248 4.244902 10 N 9.351425 14.602943 11.593217 11.724485 11.627571 11 C 7.258939 5.517906 4.878265 4.605122 5.199707 12 C 5.557163 5.638675 5.000659 3.046899 3.767527 13 C 4.265394 5.830751 3.002321 2.352199 3.202821 14 C 3.334037 4.916004 2.865331 1.409220 1.951885 15 C 4.540701 3.622115 2.369006 2.466450 2.529943 16 C 5.043718 2.347612 3.636965 2.790142 2.493681 17 C 6.328713 1.345721 4.100126 4.177555 3.824336 18 C 7.066805 2.373096 3.634695 5.068744 4.830075 19 C 6.715870 3.614394 2.371503 4.879710 4.833778 20 C 5.556728 4.080994 1.368768 3.769568 3.885910 21 C 2.813262 5.813210 2.885594 2.395096 2.683480 22 C 1.773963 6.656228 4.197728 2.868200 2.973359 23 C 1.689869 8.393712 6.621867 4.439007 4.361509 24 C 2.561718 8.531438 6.084319 4.902227 4.863767 25 C 3.993585 9.755266 7.085665 6.361593 6.299705 26 C 4.683540 10.829838 8.441378 7.309237 7.214579 27 C 6.062333 12.004931 9.454588 8.649361 8.547184 28 C 6.767856 12.214026 9.307345 9.140465 9.055343 29 C 6.317851 11.278831 8.101065 8.409464 8.352571 30 C 5.008947 10.023349 6.900311 7.025707 6.984596 31 C 8.192170 13.522314 10.550443 10.565157 10.472823 32 H 8.305378 5.813458 5.451674 5.622426 6.156341 33 H 4.992175 6.022856 5.595410 2.745504 3.461189 34 H 4.751152 2.555315 4.536014 2.442583 1.991338 35 H 8.053128 2.598281 4.542404 6.110880 5.808725 36 H 3.761275 6.102058 2.215628 3.376323 3.646474 37 H 2.422489 9.160253 7.689710 5.211204 5.089270 38 H 4.394774 10.865346 8.828334 7.153550 7.045576 39 H 6.748849 12.859977 10.481459 9.432933 9.314925 40 H 7.152690 11.636384 8.231026 9.040739 8.996803 41 H 4.962067 9.355640 5.958161 6.595524 6.586706 42 H 4.930492 6.230931 2.336093 3.303880 4.065271 43 H 3.907842 6.725404 3.893523 2.531742 3.474447 6 7 8 9 10 6 N 0.000000 7 N 2.263551 0.000000 8 N 2.189885 1.352282 0.000000 9 N 8.017420 6.943905 6.036176 0.000000 10 N 15.570188 14.371772 13.536205 7.604903 0.000000 11 C 1.359502 1.320721 2.081500 8.021445 15.533499 12 C 1.320008 2.208199 1.347753 6.800248 14.321101 13 C 3.595791 2.431462 1.441298 4.676967 12.115562 14 C 4.354445 3.396495 2.485245 3.781214 11.376914 15 C 4.508436 3.317745 2.959168 4.648621 12.064439 16 C 4.490200 3.861120 3.568830 5.575720 12.911125 17 C 5.204867 4.489008 4.561842 6.614623 13.694473 18 C 5.913135 4.718202 5.058884 6.856845 13.668111 19 C 5.884291 4.247176 4.615828 6.142613 12.903272 20 C 5.219326 3.514508 3.596448 5.046629 12.117170 21 C 5.779442 4.611200 3.774422 2.380812 9.932679 22 C 6.748930 5.847997 4.853770 1.340659 8.902499 23 C 8.466517 7.978985 6.816999 2.306314 7.773492 24 C 8.875891 8.029772 7.005688 1.341122 6.860648 25 C 10.297906 9.337639 8.368776 2.437922 5.389212 26 C 11.291034 10.501870 9.453067 3.718489 4.831692 27 C 12.610211 11.724114 10.720521 4.859763 3.508435 28 C 13.021402 11.910452 11.023166 5.061150 2.592651 29 C 12.177384 10.903319 10.114911 4.215568 3.511318 30 C 10.808511 9.582114 8.764339 2.830479 4.833055 31 C 14.425213 13.261715 12.405120 6.459308 1.162649 32 H 2.151857 2.099506 3.123817 8.972263 16.451293 33 H 2.150246 3.234783 2.134740 6.587054 14.010844 34 H 4.297549 4.213131 3.686605 5.782218 13.141605 35 H 6.755611 5.623663 6.073287 7.772603 14.323107 36 H 6.289125 4.769018 4.187912 2.556131 9.726840 37 H 9.181930 8.875338 7.661690 3.343363 7.713120 38 H 11.135226 10.560069 9.426188 4.078260 5.630445 39 H 13.405785 12.627890 11.576579 5.823509 3.489492 40 H 12.677425 11.249905 10.567312 4.853360 3.494077 41 H 10.217227 8.837862 8.125450 2.466301 5.652254 42 H 4.205603 2.495218 2.051398 4.784260 11.990568 43 H 3.979099 3.229666 2.077370 4.562539 11.826787 11 12 13 14 15 11 C 0.000000 12 C 2.088457 0.000000 13 C 3.467127 2.520382 0.000000 14 C 4.331209 3.272423 1.549100 0.000000 15 C 4.197934 3.789797 2.563925 1.567608 0.000000 16 C 4.359293 3.987298 3.594759 2.568909 1.398665 17 C 4.865112 4.992743 4.740679 3.842020 2.402044 18 C 5.270327 5.754749 5.126407 4.372845 2.805244 19 C 5.094465 5.582590 4.443670 3.856694 2.414448 20 C 4.555687 4.672264 3.167934 2.590067 1.395995 21 C 5.683087 4.650620 2.497721 1.477170 2.430247 22 C 6.841527 5.525110 3.573344 2.570400 3.619476 23 C 8.829352 7.179948 5.636242 4.736664 5.850176 24 C 9.032294 7.608858 5.684387 4.795287 5.765603 25 C 10.395459 9.033566 7.003008 6.163802 7.039589 26 C 11.501881 9.999973 8.121928 7.299670 8.250568 27 C 12.768037 11.322891 9.357376 8.558944 9.445786 28 C 13.035737 11.765455 9.617709 8.842168 9.597275 29 C 12.076954 10.963011 8.699196 7.936630 8.584320 30 C 10.733990 9.593230 7.358476 6.563257 7.254019 31 C 14.409160 13.173203 10.989903 10.236571 10.950800 32 H 1.081662 3.132520 4.454498 5.288965 4.951193 33 H 3.148755 1.080261 2.851372 3.381479 4.183785 34 H 4.495541 3.750953 3.826650 2.794635 2.179423 35 H 6.070049 6.719725 6.202507 5.456457 3.889313 36 H 5.966223 5.261960 2.903385 2.194330 2.670983 37 H 9.653216 7.895744 6.547701 5.682474 6.812161 38 H 11.472852 9.833351 8.165076 7.347389 8.390798 39 H 13.634108 12.106145 10.237508 9.447053 10.378442 40 H 12.468883 11.504811 9.151853 8.429701 8.954593 41 H 10.031588 9.052939 6.724260 5.950672 6.516521 42 H 3.743191 3.334149 1.087995 2.176597 2.831179 43 H 4.104631 2.768885 1.092930 2.152747 3.496361 16 17 18 19 20 16 C 0.000000 17 C 1.387625 0.000000 18 C 2.433546 1.397706 0.000000 19 C 2.781916 2.382445 1.379424 0.000000 20 C 2.399083 2.735342 2.385260 1.366844 0.000000 21 C 3.548615 4.683804 4.985479 4.265284 2.995684 22 C 4.494197 5.664592 6.085046 5.477539 4.290443 23 C 6.438227 7.627540 8.225701 7.781523 6.662786 24 C 6.545470 7.628217 7.995059 7.385100 6.304501 25 C 7.849942 8.842970 9.088890 8.419658 7.416345 26 C 8.972049 10.000530 10.339807 9.739721 8.728907 27 C 10.197089 11.162401 11.410197 10.767231 9.812457 28 C 10.434991 11.299402 11.376212 10.641050 9.766468 29 C 9.494087 10.295084 10.257365 9.451697 8.617811 30 C 8.168748 9.027528 9.058592 8.270205 7.368008 31 C 11.794466 12.610680 12.625827 11.871951 11.049503 32 H 5.015813 5.263317 5.522357 5.419058 5.114828 33 H 4.315120 5.463077 6.371372 6.249214 5.255892 34 H 1.083455 2.129217 3.399102 3.863833 3.399712 35 H 3.400005 2.144701 1.089376 2.175051 3.388290 36 H 3.947443 4.863623 4.854314 3.899635 2.687713 37 H 7.294972 8.489241 9.166254 8.793331 7.690978 38 H 9.016862 10.113446 10.591147 10.078535 9.026023 39 H 11.078719 12.067803 12.376056 11.775406 10.810029 40 H 9.909676 10.613250 10.434877 9.566234 8.822329 41 H 7.502987 8.294227 8.211674 7.350237 6.485715 42 H 4.062440 5.021583 5.109819 4.182254 2.926739 43 H 4.460129 5.698395 6.168072 5.493030 4.181491 21 22 23 24 25 21 C 0.000000 22 C 1.384049 0.000000 23 C 3.798056 2.429456 0.000000 24 C 3.533203 2.226457 1.401135 0.000000 25 C 4.809946 3.607087 2.553374 1.471687 0.000000 26 C 6.029847 4.734287 3.021495 2.509335 1.401771 27 C 7.227401 5.991110 4.406483 3.778731 2.422400 28 C 7.420661 6.334918 5.219899 4.268026 2.796562 29 C 6.474007 5.549416 4.970882 3.758564 2.422668 30 C 5.107970 4.164743 3.794786 2.479463 1.402336 31 C 8.800319 7.748979 6.624668 5.698007 4.226564 32 H 6.612181 7.822705 9.868422 10.026685 11.370398 33 H 4.659936 5.286393 6.627937 7.229710 8.674690 34 H 3.876747 4.599204 6.247280 6.584568 7.953954 35 H 6.015878 7.072167 9.158870 8.894520 9.925252 36 H 1.085042 2.090109 4.464286 3.872879 4.928419 37 H 4.844359 3.492216 1.081491 2.236801 2.942426 38 H 6.214785 4.851180 2.716692 2.747935 2.167247 39 H 8.163512 6.880976 5.061178 4.655233 3.406113 40 H 6.953638 6.190206 5.916238 4.626638 3.406796 41 H 4.475361 3.773417 4.067888 2.668585 2.149013 42 H 2.700436 3.899405 6.110562 5.917969 7.111095 43 H 2.771056 3.490838 5.224069 5.394430 6.707715 26 27 28 29 30 26 C 0.000000 27 C 1.386035 0.000000 28 C 2.411211 1.401712 0.000000 29 C 2.791680 2.428892 1.402197 0.000000 30 C 2.417447 2.791108 2.410772 1.385363 0.000000 31 C 3.717766 2.451242 1.430003 2.453288 3.718383 32 H 12.508356 13.758190 13.977452 12.975027 11.646308 33 H 9.527431 10.878621 11.437287 10.744972 9.375945 34 H 8.961276 10.242060 10.620733 9.793175 8.447620 35 H 11.171750 12.195099 12.107081 10.971916 9.829120 36 H 6.257239 7.328076 7.315547 6.221070 4.922438 37 H 2.889525 4.223399 5.272110 5.308799 4.318535 38 H 1.084686 2.129673 3.386516 3.876240 3.408356 39 H 2.148121 1.084455 2.158262 3.410871 3.875549 40 H 3.876273 3.410808 2.158622 1.084606 2.148084 41 H 3.396355 3.875196 3.397210 2.146668 1.084153 42 H 8.315451 9.464823 9.574248 8.553654 7.267449 43 H 7.718061 8.967667 9.325598 8.514255 7.189530 31 32 33 34 35 31 C 0.000000 32 H 15.336961 0.000000 33 H 12.855782 4.164478 0.000000 34 H 12.007327 5.225036 3.854656 0.000000 35 H 13.312408 6.176590 7.358267 4.266658 0.000000 36 H 8.632397 6.801168 5.440469 4.512471 5.830858 37 H 6.604313 10.707693 7.238117 6.994956 10.083590 38 H 4.579016 12.509110 9.257179 8.876421 11.452459 39 H 2.672812 14.643395 11.596059 11.055531 13.162083 40 H 2.675669 13.316809 11.373837 10.309442 11.090706 41 H 4.597017 10.898263 8.947338 7.896055 8.969146 42 H 10.896846 4.585167 3.833820 4.529172 6.147909 43 H 10.699696 5.131884 2.765091 4.511867 7.251407 36 37 38 39 40 36 H 0.000000 37 H 5.542714 0.000000 38 H 6.614436 2.218320 0.000000 39 H 8.330014 4.666293 2.452140 0.000000 40 H 6.542918 6.333894 4.960796 4.305510 0.000000 41 H 4.111093 4.801417 4.302194 4.959648 2.479742 42 H 2.680093 7.085559 8.488777 10.398089 8.890176 43 H 3.317317 6.054686 7.680517 9.790027 9.045061 41 42 43 41 H 0.000000 42 H 6.527250 0.000000 43 H 6.676236 1.782348 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): 0.3150511 0.0583377 0.0552083 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 2801.3844278655 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-83015.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= 37192323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 35. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3277 342. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 35. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3202 998. Error on total polarization charges = 0.00821 SCF Done: E(RAPF) = -1753.54017657 A.U. after 2 cycles NFock= 2 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 0.000000411 0.000000030 0.000000183 2 9 -0.000001129 -0.000000478 0.000000496 3 9 -0.000000659 0.000000145 -0.000000129 4 8 -0.000000204 0.000000029 -0.000000068 5 1 -0.000000160 -0.000000105 0.000000115 6 7 -0.000000906 0.000000259 -0.000000617 7 7 -0.000000980 0.000000207 -0.000000554 8 7 -0.000000679 0.000000266 -0.000000530 9 7 0.000000362 -0.000000146 0.000000074 10 7 0.000001703 -0.000000082 0.000000371 11 6 -0.000001116 0.000000216 -0.000000627 12 6 -0.000000635 0.000000258 -0.000000511 13 6 -0.000000417 0.000000223 -0.000000476 14 6 -0.000000374 0.000000096 -0.000000087 15 6 -0.000000575 -0.000000310 0.000000089 16 6 -0.000000722 -0.000000180 0.000000211 17 6 -0.000001041 -0.000000358 0.000000367 18 6 -0.000001341 -0.000000639 0.000000172 19 6 -0.000001142 0.000000516 0.000000073 20 6 -0.000000781 -0.000000427 0.000000048 21 6 -0.000000157 -0.000000017 -0.000000006 22 6 0.000000209 0.000000096 0.000000020 23 6 0.000000788 0.000000038 0.000000035 24 6 0.000000718 0.000000092 0.000000009 25 6 0.000000901 -0.000000032 0.000000200 26 6 0.000001255 0.000000011 0.000000188 27 6 0.000001466 -0.000000152 0.000000279 28 6 0.000001329 -0.000000086 0.000000245 29 6 0.000000991 0.000000044 0.000000135 30 6 0.000000784 -0.000000077 0.000000143 31 6 0.000001441 0.000000058 0.000000647 32 1 -0.000001374 0.000000243 -0.000000677 33 1 -0.000000400 0.000000234 -0.000000487 34 1 -0.000000620 -0.000000203 0.000000238 35 1 -0.000001396 -0.000000400 0.000000442 36 1 -0.000000227 0.000000004 -0.000000129 37 1 0.000001016 0.000000073 0.000000146 38 1 0.000001343 0.000000043 0.000000272 39 1 0.000001700 -0.000000010 0.000000390 40 1 0.000000856 -0.000000025 0.000000276 41 1 0.000000498 -0.000000038 0.000000173 42 1 -0.000000527 0.000000256 -0.000000551 43 1 -0.000000213 0.000000326 -0.000000587 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001703 RMS 0.000000590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000444 RMS 0.000000060 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 Trust test= 0.00D+00 RLast= 1.80D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 0 -1 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 --- 0.00080 0.00317 0.00475 0.00519 0.00841 Eigenvalues --- 0.01195 0.01501 0.01530 0.01712 0.01786 Eigenvalues --- 0.01818 0.01873 0.01922 0.02025 0.02063 Eigenvalues --- 0.02064 0.02092 0.02127 0.02132 0.02169 Eigenvalues --- 0.02171 0.02180 0.02201 0.02207 0.02267 Eigenvalues --- 0.02293 0.02337 0.02456 0.02480 0.02497 Eigenvalues --- 0.02529 0.03904 0.04485 0.04870 0.05487 Eigenvalues --- 0.05780 0.06253 0.06520 0.07197 0.07351 Eigenvalues --- 0.07731 0.08346 0.09437 0.12504 0.12804 Eigenvalues --- 0.14982 0.15664 0.15837 0.15935 0.15960 Eigenvalues --- 0.15993 0.16005 0.16006 0.16029 0.16069 Eigenvalues --- 0.16224 0.16686 0.18761 0.20750 0.22032 Eigenvalues --- 0.22694 0.22975 0.23101 0.23333 0.23712 Eigenvalues --- 0.23912 0.24235 0.24363 0.24733 0.24975 Eigenvalues --- 0.25040 0.25125 0.25431 0.25813 0.25944 Eigenvalues --- 0.27261 0.28260 0.31657 0.33133 0.34315 Eigenvalues --- 0.34448 0.34669 0.34970 0.35216 0.35327 Eigenvalues --- 0.35352 0.35377 0.35445 0.35535 0.35732 Eigenvalues --- 0.35831 0.35923 0.36300 0.37058 0.39747 Eigenvalues --- 0.40259 0.40850 0.41501 0.41730 0.42379 Eigenvalues --- 0.43225 0.44003 0.44703 0.45530 0.45659 Eigenvalues --- 0.46268 0.46549 0.46743 0.47275 0.48449 Eigenvalues --- 0.49415 0.49910 0.51533 0.51911 0.52194 Eigenvalues --- 0.53293 0.54119 0.54650 0.55998 0.56901 Eigenvalues --- 0.59850 0.65982 1.26289 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-2.81437088D-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= 7.99664653D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004967 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35230 -0.00000 0.00000 -0.00000 -0.00000 3.35230 R2 3.19339 -0.00000 0.00000 -0.00000 -0.00000 3.19339 R3 2.54304 0.00000 0.00000 0.00000 0.00000 2.54305 R4 2.58660 0.00000 0.00000 0.00000 0.00000 2.58660 R5 1.82708 -0.00000 0.00000 -0.00000 -0.00000 1.82708 R6 2.66304 0.00000 0.00000 -0.00000 -0.00000 2.66304 R7 2.56909 -0.00000 0.00000 -0.00000 -0.00000 2.56909 R8 2.49445 0.00000 0.00000 -0.00000 -0.00000 2.49445 R9 2.55544 -0.00000 0.00000 -0.00000 -0.00000 2.55544 R10 2.49580 0.00000 0.00000 0.00000 0.00000 2.49580 R11 2.54688 0.00000 0.00000 0.00000 0.00000 2.54688 R12 2.72366 -0.00000 0.00000 -0.00000 -0.00000 2.72366 R13 2.53348 -0.00000 0.00000 0.00000 0.00000 2.53348 R14 2.53435 -0.00000 0.00000 -0.00000 -0.00000 2.53435 R15 2.19709 -0.00000 0.00000 -0.00000 -0.00000 2.19709 R16 2.04404 0.00000 0.00000 -0.00000 -0.00000 2.04404 R17 2.04140 0.00000 0.00000 -0.00000 -0.00000 2.04140 R18 2.92738 0.00000 0.00000 0.00000 0.00000 2.92738 R19 2.05601 -0.00000 0.00000 -0.00000 -0.00000 2.05601 R20 2.06534 -0.00000 0.00000 -0.00000 -0.00000 2.06534 R21 2.96235 -0.00000 0.00000 0.00000 0.00000 2.96235 R22 2.79145 -0.00000 0.00000 0.00000 0.00000 2.79145 R23 2.64309 -0.00000 0.00000 -0.00000 -0.00000 2.64309 R24 2.63805 0.00000 0.00000 -0.00000 -0.00000 2.63805 R25 2.62223 0.00000 0.00000 0.00000 0.00000 2.62223 R26 2.04743 -0.00000 0.00000 -0.00000 -0.00000 2.04743 R27 2.64128 0.00000 0.00000 -0.00000 -0.00000 2.64128 R28 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R29 2.05862 0.00000 0.00000 0.00000 0.00000 2.05862 R30 2.58296 0.00000 0.00000 0.00000 0.00000 2.58296 R31 2.61547 -0.00000 0.00000 -0.00000 -0.00000 2.61547 R32 2.05043 -0.00000 0.00000 -0.00000 -0.00000 2.05043 R33 2.64776 -0.00000 0.00000 -0.00000 -0.00000 2.64776 R34 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04372 R35 2.78109 -0.00000 0.00000 -0.00000 -0.00000 2.78109 R36 2.64896 -0.00000 0.00000 -0.00000 -0.00000 2.64896 R37 2.65003 -0.00000 0.00000 -0.00000 -0.00000 2.65003 R38 2.61923 0.00000 0.00000 -0.00000 -0.00000 2.61923 R39 2.04976 -0.00000 0.00000 0.00000 0.00000 2.04976 R40 2.64885 0.00000 0.00000 0.00000 0.00000 2.64885 R41 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 R42 2.64977 0.00000 0.00000 0.00000 0.00000 2.64977 R43 2.70231 0.00000 0.00000 0.00000 0.00000 2.70231 R44 2.61796 0.00000 0.00000 -0.00000 -0.00000 2.61796 R45 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R46 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 A1 1.55406 -0.00000 0.00000 -0.00000 -0.00000 1.55406 A2 1.90318 0.00000 0.00000 0.00000 0.00000 1.90318 A3 1.78730 -0.00000 0.00000 0.00000 0.00000 1.78730 A4 1.78511 0.00000 0.00000 -0.00000 -0.00000 1.78511 A5 1.91530 -0.00000 0.00000 0.00000 0.00000 1.91530 A6 2.11135 0.00000 0.00000 -0.00000 -0.00000 2.11135 A7 2.25599 -0.00000 0.00000 -0.00000 -0.00000 2.25599 A8 1.95899 -0.00000 0.00000 -0.00000 -0.00000 1.95899 A9 2.01127 -0.00000 0.00000 0.00000 0.00000 2.01127 A10 2.15100 0.00000 0.00000 0.00000 0.00000 2.15100 A11 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A12 1.92579 0.00000 0.00000 -0.00000 -0.00000 1.92579 A13 2.21563 -0.00000 0.00000 -0.00000 -0.00000 2.21563 A14 2.14177 0.00000 0.00000 0.00000 0.00000 2.14177 A15 1.96121 -0.00000 0.00000 0.00000 0.00000 1.96121 A16 1.87759 0.00000 0.00000 0.00000 0.00000 1.87759 A17 1.90844 -0.00000 0.00000 -0.00000 -0.00000 1.90844 A18 1.92025 0.00000 0.00000 -0.00000 -0.00000 1.92025 A19 1.88301 -0.00000 0.00000 0.00000 0.00000 1.88301 A20 1.91322 -0.00000 0.00000 0.00000 0.00000 1.91322 A21 1.83668 -0.00000 0.00000 0.00000 0.00000 1.83668 A22 1.95111 0.00000 0.00000 0.00000 0.00000 1.95111 A23 1.95709 0.00000 0.00000 -0.00000 -0.00000 1.95709 A24 1.93205 -0.00000 0.00000 -0.00000 -0.00000 1.93205 A25 1.94124 0.00000 0.00000 -0.00000 -0.00000 1.94124 A26 1.84783 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2.04219 A45 2.00945 0.00000 0.00000 0.00000 0.00000 2.00945 A46 1.96576 0.00000 0.00000 0.00000 0.00000 1.96576 A47 2.19048 -0.00000 0.00000 0.00000 0.00000 2.19048 A48 2.12573 -0.00000 0.00000 -0.00000 -0.00000 2.12573 A49 1.94786 0.00000 0.00000 -0.00000 -0.00000 1.94786 A50 2.09933 -0.00000 0.00000 0.00000 0.00000 2.09933 A51 2.23596 -0.00000 0.00000 -0.00000 -0.00000 2.23596 A52 1.99805 0.00000 0.00000 0.00000 0.00000 1.99805 A53 2.09594 0.00000 0.00000 0.00000 0.00000 2.09594 A54 2.18914 -0.00000 0.00000 -0.00000 -0.00000 2.18914 A55 2.12346 -0.00000 0.00000 -0.00000 -0.00000 2.12346 A56 2.08089 -0.00000 0.00000 0.00000 0.00000 2.08089 A57 2.07884 0.00000 0.00000 0.00000 0.00000 2.07884 A58 2.10604 0.00000 0.00000 -0.00000 -0.00000 2.10604 A59 2.10773 -0.00000 0.00000 -0.00000 -0.00000 2.10773 A60 2.06940 -0.00000 0.00000 0.00000 0.00000 2.06940 A61 2.09001 -0.00000 0.00000 -0.00000 -0.00000 2.09001 A62 2.09986 0.00000 0.00000 0.00000 0.00000 2.09986 A63 2.09332 -0.00000 0.00000 -0.00000 -0.00000 2.09332 A64 2.09530 -0.00000 0.00000 0.00000 0.00000 2.09530 A65 2.09279 0.00000 0.00000 -0.00000 -0.00000 2.09279 A66 2.09509 0.00000 0.00000 -0.00000 -0.00000 2.09509 A67 2.08961 -0.00000 0.00000 -0.00000 -0.00000 2.08961 A68 2.09299 -0.00000 0.00000 -0.00000 -0.00000 2.09299 A69 2.10059 0.00000 0.00000 0.00000 0.00000 2.10059 A70 2.10656 0.00000 0.00000 -0.00000 -0.00000 2.10656 A71 2.07776 0.00000 0.00000 0.00000 0.00000 2.07776 A72 2.09887 -0.00000 0.00000 0.00000 0.00000 2.09887 A73 3.14103 -0.00000 0.00000 0.00000 0.00000 3.14104 A74 3.14140 0.00000 0.00000 -0.00000 -0.00000 3.14140 D1 -0.00587 -0.00000 0.00000 -0.00000 -0.00000 -0.00587 D2 3.08322 -0.00000 0.00000 -0.00000 -0.00000 3.08322 D3 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D4 3.13368 0.00000 0.00000 -0.00001 -0.00001 3.13367 D5 -2.88767 0.00000 0.00000 0.00000 0.00000 -2.88767 D6 -0.78937 -0.00000 0.00000 -0.00000 -0.00000 -0.78937 D7 1.28275 0.00000 0.00000 0.00000 0.00000 1.28275 D8 0.00254 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0.01030 D27 -3.08101 0.00000 0.00000 0.00001 0.00001 -3.08101 D28 -0.01048 -0.00000 0.00000 -0.00000 -0.00000 -0.01049 D29 3.14124 -0.00000 0.00000 0.00000 0.00000 3.14124 D30 1.13830 -0.00000 0.00000 -0.00000 -0.00000 1.13830 D31 -0.97254 -0.00000 0.00000 -0.00000 -0.00000 -0.97254 D32 -3.02177 -0.00000 0.00000 -0.00001 -0.00001 -3.02178 D33 -3.05331 -0.00000 0.00000 -0.00000 -0.00000 -3.05331 D34 1.11904 -0.00000 0.00000 -0.00000 -0.00000 1.11904 D35 -0.93020 0.00000 0.00000 -0.00001 -0.00001 -0.93021 D36 -0.96681 0.00000 0.00000 -0.00000 -0.00000 -0.96681 D37 -3.07764 0.00000 0.00000 -0.00000 -0.00000 -3.07764 D38 1.15631 0.00000 0.00000 -0.00001 -0.00001 1.15630 D39 -0.04753 0.00000 0.00000 -0.00000 -0.00000 -0.04753 D40 -3.13099 0.00000 0.00000 -0.00000 -0.00000 -3.13099 D41 1.99401 -0.00000 0.00000 -0.00000 -0.00000 1.99401 D42 -1.08944 -0.00000 0.00000 -0.00000 -0.00000 -1.08945 D43 -2.18343 -0.00000 0.00000 -0.00001 -0.00001 -2.18344 D44 1.01629 -0.00000 0.00000 -0.00001 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-3.11027 0.00000 0.00000 -0.00000 -0.00000 -3.11027 D64 0.09459 0.00000 0.00000 -0.00000 -0.00000 0.09458 D65 0.09164 -0.00000 0.00000 -0.00000 -0.00000 0.09164 D66 -2.98669 -0.00000 0.00000 -0.00001 -0.00001 -2.98669 D67 -0.04002 0.00000 0.00000 0.00000 0.00000 -0.04002 D68 3.03529 0.00000 0.00000 0.00000 0.00000 3.03530 D69 3.05567 0.00000 0.00000 0.00000 0.00000 3.05567 D70 -0.04259 -0.00000 0.00000 0.00000 0.00000 -0.04259 D71 0.07943 0.00000 0.00000 -0.00001 -0.00001 0.07943 D72 -3.11918 0.00000 0.00000 -0.00001 -0.00001 -3.11919 D73 -3.07156 0.00000 0.00000 -0.00000 -0.00000 -3.07157 D74 0.01301 0.00000 0.00000 -0.00000 -0.00000 0.01300 D75 0.00590 -0.00000 0.00000 0.00000 0.00000 0.00590 D76 3.13674 0.00000 0.00000 -0.00000 -0.00000 3.13673 D77 -3.12698 0.00000 0.00000 0.00001 0.00001 -3.12697 D78 0.00386 0.00000 0.00000 0.00001 0.00001 0.00386 D79 -3.07756 0.00000 0.00000 0.00007 0.00007 -3.07749 D80 0.06393 0.00000 0.00000 0.00007 0.00007 0.06400 D81 0.07535 0.00000 0.00000 0.00008 0.00008 0.07542 D82 -3.06634 0.00000 0.00000 0.00008 0.00008 -3.06627 D83 -3.13895 -0.00000 0.00000 0.00000 0.00000 -3.13895 D84 0.00829 0.00000 0.00000 0.00001 0.00001 0.00830 D85 0.00274 -0.00000 0.00000 0.00000 0.00000 0.00274 D86 -3.13321 0.00000 0.00000 0.00001 0.00001 -3.13320 D87 3.13923 -0.00000 0.00000 -0.00000 -0.00000 3.13923 D88 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D89 -0.00245 -0.00000 0.00000 -0.00000 -0.00000 -0.00245 D90 3.14026 0.00000 0.00000 -0.00000 -0.00000 3.14026 D91 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00102 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13505 -0.00000 0.00000 -0.00001 -0.00001 3.13504 D94 -0.00463 -0.00000 0.00000 -0.00000 -0.00000 -0.00463 D95 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D96 3.14135 -0.00000 0.00000 0.00000 0.00000 3.14135 D97 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D98 -0.00215 -0.00000 0.00000 -0.00000 -0.00000 -0.00215 D99 0.00130 -0.00000 0.00000 0.00000 0.00000 0.00130 D100 -3.14099 -0.00000 0.00000 0.00000 0.00000 -3.14099 D101 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D102 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D103 0.00045 0.00000 0.00000 0.00000 0.00000 0.00045 D104 3.14091 -0.00000 0.00000 0.00000 0.00000 3.14092 D105 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14043 D106 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000306 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-1.158508D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188286 5.347832 7.722852 2 9 0 -0.344078 7.422930 1.453256 3 9 0 2.950013 10.166728 4.809998 4 8 0 2.719503 5.927458 5.037972 5 1 0 1.771441 5.742816 4.994535 6 7 0 5.179228 6.080556 1.628714 7 7 0 4.919268 8.144649 2.520679 8 7 0 4.750539 7.192470 3.465959 9 7 0 1.879725 7.719602 8.749509 10 7 0 -0.096590 9.160451 15.950391 11 6 0 5.173805 7.427094 1.441499 12 6 0 4.904907 5.972050 2.915335 13 6 0 4.413365 7.545200 4.822142 14 6 0 2.912815 7.320037 5.134174 15 6 0 2.012010 8.104098 4.118697 16 6 0 1.196088 7.402895 3.224913 17 6 0 0.435496 8.112382 2.306419 18 6 0 0.408463 9.509788 2.296043 19 6 0 1.248425 10.183521 3.158227 20 6 0 2.047295 9.496769 4.029113 21 6 0 2.560814 7.839706 6.471361 22 6 0 2.201580 7.117194 7.595870 23 6 0 1.753324 5.496163 9.349032 24 6 0 1.635884 6.839040 9.731222 25 6 0 1.266571 7.314692 11.074064 26 6 0 1.078651 6.427627 12.143065 27 6 0 0.727904 6.898030 13.398768 28 6 0 0.560148 8.274450 13.604002 29 6 0 0.748049 9.170779 12.542190 30 6 0 1.098205 8.689870 11.291051 31 6 0 0.198015 8.763476 14.898074 32 1 0 5.368866 7.893602 0.485301 33 1 0 4.809591 5.058624 3.484133 34 1 0 1.179775 6.320375 3.182961 35 1 0 -0.313635 10.013243 1.654291 36 1 0 2.573260 8.916988 6.600304 37 1 0 1.594781 4.613725 9.953837 38 1 0 1.209490 5.359464 12.007222 39 1 0 0.584782 6.206686 14.221935 40 1 0 0.618226 10.235430 12.703541 41 1 0 1.245020 9.375140 10.463864 42 1 0 4.669881 8.593158 4.962555 43 1 0 4.995812 6.929211 5.511931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072958 0.000000 3 F 5.682139 5.444922 0.000000 4 O 2.797631 4.946934 4.251649 0.000000 5 H 2.788097 4.454083 4.581930 0.966850 0.000000 6 N 6.827968 5.686797 5.637976 4.206748 4.801649 7 N 6.507153 5.418771 3.634246 4.011442 4.668787 8 N 5.299903 5.482628 3.727539 2.862969 3.648707 9 N 2.602792 7.633389 4.759589 4.206247 4.244907 10 N 9.351423 14.602984 11.593219 11.724483 11.627577 11 C 7.258929 5.517898 4.878281 4.605120 5.199705 12 C 5.557148 5.638667 5.000668 3.046895 3.767522 13 C 4.265386 5.830747 3.002325 2.352199 3.202822 14 C 3.334035 4.916004 2.865332 1.409220 1.951885 15 C 4.540706 3.622115 2.369006 2.466450 2.529944 16 C 5.043728 2.347612 3.636966 2.790142 2.493683 17 C 6.328725 1.345722 4.100127 4.177554 3.824337 18 C 7.066817 2.373096 3.634695 5.068744 4.830077 19 C 6.715879 3.614395 2.371504 4.879711 4.833780 20 C 5.556732 4.080994 1.368768 3.769568 3.885910 21 C 2.813262 5.813216 2.885591 2.395095 2.683481 22 C 1.773963 6.656242 4.197724 2.868198 2.973362 23 C 1.689869 8.393736 6.621863 4.439004 4.361515 24 C 2.561718 8.531465 6.084315 4.902224 4.863773 25 C 3.993584 9.755298 7.085662 6.361591 6.299711 26 C 4.683538 10.829903 8.441371 7.309234 7.214597 27 C 6.062331 12.004996 9.454583 8.649358 8.547200 28 C 6.767854 12.214063 9.307346 9.140463 9.055348 29 C 6.317850 11.278838 8.101072 8.409462 8.352566 30 C 5.008946 10.023349 6.900316 7.025705 6.984590 31 C 8.192168 13.522354 10.550445 10.565155 10.472829 32 H 8.305370 5.813450 5.451692 5.622424 6.156340 33 H 4.992156 6.022849 5.595416 2.745498 3.461183 34 H 4.751162 2.555315 4.536014 2.442583 1.991342 35 H 8.053143 2.598281 4.542405 6.110881 5.808728 36 H 3.761275 6.102063 2.215624 3.376323 3.646474 37 H 2.422490 9.160278 7.689706 5.211202 5.089277 38 H 4.394770 10.865435 8.828321 7.153545 7.045604 39 H 6.748847 12.860062 10.481451 9.432930 9.314948 40 H 7.152689 11.636369 8.231037 9.040738 8.996792 41 H 4.962067 9.355609 5.958172 6.595523 6.586688 42 H 4.930487 6.230923 2.336096 3.303880 4.065271 43 H 3.907830 6.725402 3.893523 2.531744 3.474449 6 7 8 9 10 6 N 0.000000 7 N 2.263551 0.000000 8 N 2.189885 1.352282 0.000000 9 N 8.017413 6.943904 6.036169 0.000000 10 N 15.570178 14.371772 13.536198 7.604904 0.000000 11 C 1.359501 1.320721 2.081500 8.021442 15.533497 12 C 1.320008 2.208199 1.347753 6.800238 14.321087 13 C 3.595791 2.431462 1.441298 4.676960 12.115554 14 C 4.354445 3.396497 2.485245 3.781213 11.376915 15 C 4.508437 3.317748 2.959168 4.648630 12.064454 16 C 4.490194 3.861116 3.568824 5.575735 12.911150 17 C 5.204862 4.489004 4.561838 6.614642 13.694508 18 C 5.913134 4.718201 5.058882 6.856865 13.668150 19 C 5.884296 4.247181 4.615830 6.142628 12.903302 20 C 5.219332 3.514517 3.596452 5.046637 12.117187 21 C 5.779441 4.611202 3.774422 2.380811 9.932681 22 C 6.748923 5.847995 4.853764 1.340659 8.902499 23 C 8.466502 7.978977 6.816987 2.306314 7.773488 24 C 8.875879 8.029766 7.005677 1.341122 6.860647 25 C 10.297894 9.337634 8.368766 2.437923 5.389211 26 C 11.291004 10.501848 9.453037 3.718486 4.831692 27 C 12.610184 11.724095 10.720494 4.859762 3.508435 28 C 13.021391 11.910450 11.023157 5.061151 2.592651 29 C 12.177389 10.903334 10.114920 4.215571 3.511318 30 C 10.808517 9.582130 8.764350 2.830483 4.833055 31 C 14.425202 13.261715 12.405112 6.459309 1.162649 32 H 2.151857 2.099506 3.123817 8.972263 16.451295 33 H 2.150246 3.234783 2.134740 6.587041 14.010824 34 H 4.297537 4.213122 3.686596 5.782233 13.141628 35 H 6.755607 5.623659 6.073283 7.772628 14.323157 36 H 6.289127 4.769024 4.187914 2.556131 9.726844 37 H 9.181914 8.875330 7.661678 3.343362 7.713113 38 H 11.135180 10.560029 9.426141 4.078255 5.630446 39 H 13.405747 12.627860 11.576542 5.823507 3.489492 40 H 12.677441 11.249933 10.567334 4.853364 3.494077 41 H 10.217249 8.837895 8.125478 2.466308 5.652254 42 H 4.205603 2.495217 2.051398 4.784255 11.990563 43 H 3.979099 3.229665 2.077370 4.562524 11.826768 11 12 13 14 15 11 C 0.000000 12 C 2.088457 0.000000 13 C 3.467127 2.520382 0.000000 14 C 4.331211 3.272421 1.549101 0.000000 15 C 4.197936 3.789796 2.563924 1.567608 0.000000 16 C 4.359288 3.987292 3.594755 2.568909 1.398665 17 C 4.865108 4.992737 4.740675 3.842020 2.402044 18 C 5.270327 5.754747 5.126404 4.372845 2.805244 19 C 5.094472 5.582592 4.443669 3.856695 2.414449 20 C 4.555696 4.672268 3.167934 2.590067 1.395995 21 C 5.683088 4.650617 2.497720 1.477171 2.430251 22 C 6.841524 5.525101 3.573338 2.570399 3.619482 23 C 8.829341 7.179930 5.636231 4.736662 5.850184 24 C 9.032286 7.608843 5.684375 4.795285 5.765612 25 C 10.395452 9.033550 7.002997 6.163801 7.039601 26 C 11.501858 9.999939 8.121896 7.299665 8.250588 27 C 12.768016 11.322860 9.357348 8.558940 9.445806 28 C 13.035733 11.765440 9.617700 8.842169 9.597289 29 C 12.076966 10.963014 8.699206 7.936635 8.584326 30 C 10.734002 9.593234 7.358488 6.563261 7.254022 31 C 14.409157 13.173189 10.989894 10.236572 10.950814 32 H 1.081661 3.132520 4.454498 5.288967 4.951197 33 H 3.148755 1.080261 2.851373 3.381477 4.183783 34 H 4.495531 3.750941 3.826645 2.794634 2.179422 35 H 6.070045 6.719721 6.202503 5.456457 3.889313 36 H 5.966229 5.261960 2.903385 2.194331 2.670986 37 H 9.653205 7.895726 6.547691 5.682473 6.812169 38 H 11.472812 9.833300 8.165025 7.347378 8.390822 39 H 13.634078 12.106103 10.237469 9.447047 10.378467 40 H 12.468907 11.504826 9.151878 8.429708 8.954595 41 H 10.031616 9.052960 6.724293 5.950680 6.516516 42 H 3.743191 3.334149 1.087995 2.176597 2.831176 43 H 4.104630 2.768886 1.092930 2.152748 3.496360 16 17 18 19 20 16 C 0.000000 17 C 1.387625 0.000000 18 C 2.433547 1.397706 0.000000 19 C 2.781917 2.382445 1.379424 0.000000 20 C 2.399083 2.735342 2.385260 1.366844 0.000000 21 C 3.548620 4.683810 4.985486 4.265289 2.995687 22 C 4.494208 5.664605 6.085059 5.477549 4.290447 23 C 6.438243 7.627560 8.225721 7.781537 6.662793 24 C 6.545487 7.628239 7.995082 7.385116 6.304509 25 C 7.849963 8.842997 9.088919 8.419679 7.416356 26 C 8.972088 10.000583 10.339860 9.739758 8.728924 27 C 10.197127 11.162454 11.410251 10.767269 9.812476 28 C 10.435014 11.299433 11.376247 10.641076 9.766483 29 C 9.494093 10.295092 10.257377 9.451709 8.617819 30 C 8.168749 9.027530 9.058597 8.270211 7.368013 31 C 11.794491 12.610714 12.625864 11.871980 11.049519 32 H 5.015809 5.263313 5.522358 5.419067 5.114838 33 H 4.315114 5.463072 6.371369 6.249215 5.255893 34 H 1.083455 2.129217 3.399103 3.863834 3.399712 35 H 3.400005 2.144701 1.089376 2.175052 3.388291 36 H 3.947448 4.863628 4.854319 3.899640 2.687715 37 H 7.294987 8.489261 9.166275 8.793345 7.690985 38 H 9.016914 10.113516 10.591215 10.078579 9.026043 39 H 11.078768 12.067870 12.376125 11.775452 10.810052 40 H 9.909670 10.613240 10.434872 9.566236 8.822333 41 H 7.502970 8.294203 8.211654 7.350227 6.485713 42 H 4.062434 5.021575 5.109812 4.182250 2.926736 43 H 4.460127 5.698393 6.168069 5.493028 4.181490 21 22 23 24 25 21 C 0.000000 22 C 1.384049 0.000000 23 C 3.798055 2.429455 0.000000 24 C 3.533202 2.226456 1.401135 0.000000 25 C 4.809945 3.607087 2.553372 1.471687 0.000000 26 C 6.029842 4.734285 3.021494 2.509334 1.401770 27 C 7.227398 5.991108 4.406481 3.778731 2.422399 28 C 7.420662 6.334918 5.219896 4.268025 2.796562 29 C 6.474012 5.549418 4.970879 3.758564 2.422668 30 C 5.107975 4.164746 3.794784 2.479464 1.402336 31 C 8.800321 7.748980 6.624665 5.698007 4.226564 32 H 6.612184 7.822704 9.868413 10.026679 11.370394 33 H 4.659931 5.286381 6.627915 7.229690 8.674670 34 H 3.876753 4.599215 6.247297 6.584585 7.953974 35 H 6.015886 7.072183 9.158896 8.894549 9.925289 36 H 1.085042 2.090109 4.464285 3.872878 4.928420 37 H 4.844359 3.492216 1.081491 2.236800 2.942423 38 H 6.214775 4.851174 2.716692 2.747933 2.167247 39 H 8.163507 6.880973 5.061177 4.655233 3.406113 40 H 6.953647 6.190210 5.916234 4.626638 3.406796 41 H 4.475371 3.773422 4.067885 2.668585 2.149013 42 H 2.700436 3.899401 6.110554 5.917960 7.111086 43 H 2.771051 3.490827 5.224050 5.394410 6.707694 26 27 28 29 30 26 C 0.000000 27 C 1.386035 0.000000 28 C 2.411211 1.401712 0.000000 29 C 2.791681 2.428893 1.402197 0.000000 30 C 2.417448 2.791108 2.410772 1.385363 0.000000 31 C 3.717766 2.451242 1.430003 2.453288 3.718383 32 H 12.508336 13.758173 13.977451 12.975041 11.646322 33 H 9.527392 10.878584 11.437267 10.744969 9.375944 34 H 8.961316 10.242099 10.620755 9.793179 8.447620 35 H 11.171816 12.195167 12.107126 10.971931 9.829128 36 H 6.257234 7.328073 7.315550 6.221079 4.922447 37 H 2.889524 4.223396 5.272104 5.308791 4.318528 38 H 1.084686 2.129673 3.386516 3.876240 3.408356 39 H 2.148121 1.084455 2.158262 3.410871 3.875549 40 H 3.876273 3.410808 2.158622 1.084606 2.148084 41 H 3.396355 3.875196 3.397210 2.146668 1.084153 42 H 8.315419 9.464795 9.574242 8.553671 7.267468 43 H 7.718010 8.967620 9.325578 8.514262 7.189541 31 32 33 34 35 31 C 0.000000 32 H 15.336962 0.000000 33 H 12.855762 4.164478 0.000000 34 H 12.007350 5.225026 3.854645 0.000000 35 H 13.312456 6.176587 7.358262 4.266659 0.000000 36 H 8.632401 6.801175 5.440466 4.512475 5.830865 37 H 6.604306 10.707683 7.238095 6.994973 10.083616 38 H 4.579017 12.509074 9.257121 8.876476 11.452544 39 H 2.672812 14.643368 11.596010 11.055582 13.162169 40 H 2.675669 13.316836 11.373845 10.309434 11.090701 41 H 4.597017 10.898292 8.947354 7.896037 8.969123 42 H 10.896841 4.585167 3.833821 4.529165 6.147901 43 H 10.699676 5.131883 2.765093 4.511864 7.251405 36 37 38 39 40 36 H 0.000000 37 H 5.542714 0.000000 38 H 6.614425 2.218325 0.000000 39 H 8.330008 4.666292 2.452141 0.000000 40 H 6.542932 6.333885 4.960796 4.305510 0.000000 41 H 4.111110 4.801410 4.302194 4.959648 2.479742 42 H 2.680095 7.085551 8.488724 10.398048 8.890210 43 H 3.317313 6.054669 7.680440 9.789964 9.045087 41 42 43 41 H 0.000000 42 H 6.527295 0.000000 43 H 6.676276 1.782348 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): 0.3150517 0.0583377 0.0552082 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 2801.3841709861 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-83015.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= 37192323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 35. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 1702 177. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 35. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 1716 222. Error on total polarization charges = 0.00821 SCF Done: E(RAPF) = -1753.54017657 A.U. after 5 cycles NFock= 5 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 0.000000526 -0.000000026 0.000000061 2 9 -0.000001072 -0.000000406 0.000000540 3 9 -0.000000852 -0.000000073 -0.000000342 4 8 -0.000000130 -0.000000085 -0.000000126 5 1 -0.000000226 -0.000000071 0.000000146 6 7 -0.000000908 0.000000190 -0.000000610 7 7 -0.000000907 0.000000223 -0.000000668 8 7 -0.000000737 0.000000184 -0.000000548 9 7 0.000000437 0.000000049 -0.000000134 10 7 0.000001681 -0.000000037 0.000000483 11 6 -0.000001182 0.000000386 -0.000000610 12 6 -0.000000544 0.000000257 -0.000000512 13 6 -0.000000570 0.000000108 -0.000000397 14 6 -0.000000265 0.000000337 -0.000000242 15 6 -0.000000506 -0.000000108 0.000000245 16 6 -0.000000806 -0.000000132 0.000000107 17 6 -0.000001076 -0.000000347 0.000000257 18 6 -0.000001031 -0.000000201 0.000000451 19 6 -0.000001041 -0.000000630 0.000000244 20 6 -0.000000907 0.000000217 -0.000000162 21 6 -0.000000140 0.000000024 -0.000000350 22 6 0.000000102 0.000000115 0.000000160 23 6 0.000000734 0.000000027 0.000000045 24 6 0.000000637 -0.000000096 0.000000484 25 6 0.000000899 0.000000056 0.000000150 26 6 0.000001240 0.000000005 0.000000214 27 6 0.000001369 0.000000227 0.000000421 28 6 0.000001320 -0.000000045 0.000000321 29 6 0.000000955 -0.000000122 0.000000448 30 6 0.000000786 -0.000000100 0.000000206 31 6 0.000001563 -0.000000140 0.000000154 32 1 -0.000001372 0.000000226 -0.000000699 33 1 -0.000000413 0.000000262 -0.000000465 34 1 -0.000000651 -0.000000253 0.000000270 35 1 -0.000001450 -0.000000469 0.000000472 36 1 -0.000000242 0.000000092 -0.000000101 37 1 0.000000973 -0.000000078 0.000000240 38 1 0.000001329 -0.000000049 0.000000239 39 1 0.000001684 -0.000000017 0.000000340 40 1 0.000000899 -0.000000082 0.000000248 41 1 0.000000545 0.000000001 0.000000110 42 1 -0.000000491 0.000000281 -0.000000550 43 1 -0.000000160 0.000000301 -0.000000540 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001684 RMS 0.000000591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000347 RMS 0.000000062 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= 8.64D-12 DEPred=-1.16D-11 R=-7.46D-01 Trust test=-7.46D-01 RLast= 1.53D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 ITU= -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 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 --- 0.00067 0.00340 0.00483 0.00560 0.00851 Eigenvalues --- 0.01188 0.01487 0.01531 0.01708 0.01786 Eigenvalues --- 0.01818 0.01853 0.01939 0.02024 0.02063 Eigenvalues --- 0.02064 0.02105 0.02127 0.02133 0.02166 Eigenvalues --- 0.02171 0.02175 0.02201 0.02208 0.02229 Eigenvalues --- 0.02300 0.02339 0.02457 0.02480 0.02494 Eigenvalues --- 0.02532 0.03916 0.04549 0.04890 0.05490 Eigenvalues --- 0.05793 0.06240 0.06522 0.07140 0.07344 Eigenvalues --- 0.07723 0.08343 0.09473 0.12255 0.12700 Eigenvalues --- 0.14968 0.15713 0.15851 0.15941 0.15961 Eigenvalues --- 0.15995 0.16004 0.16006 0.16035 0.16073 Eigenvalues --- 0.16207 0.16670 0.18775 0.20761 0.22035 Eigenvalues --- 0.22696 0.22970 0.23085 0.23341 0.23701 Eigenvalues --- 0.23912 0.24242 0.24357 0.24746 0.24966 Eigenvalues --- 0.25063 0.25129 0.25437 0.25826 0.26011 Eigenvalues --- 0.27253 0.28195 0.31750 0.33141 0.34312 Eigenvalues --- 0.34440 0.34647 0.34970 0.35216 0.35322 Eigenvalues --- 0.35356 0.35381 0.35443 0.35536 0.35751 Eigenvalues --- 0.35824 0.35921 0.36303 0.37109 0.39727 Eigenvalues --- 0.40079 0.40726 0.41327 0.41754 0.42367 Eigenvalues --- 0.43137 0.44116 0.44758 0.45537 0.45672 Eigenvalues --- 0.46201 0.46544 0.46753 0.47180 0.48444 Eigenvalues --- 0.49450 0.50097 0.51565 0.51733 0.52131 Eigenvalues --- 0.53320 0.54145 0.54641 0.55935 0.56967 Eigenvalues --- 0.59872 0.65788 1.26338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-3.93443067D-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: 0.42647 0.57353 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002947 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35230 0.00000 0.00000 0.00000 0.00000 3.35230 R2 3.19339 0.00000 0.00000 -0.00000 -0.00000 3.19339 R3 2.54305 -0.00000 -0.00000 0.00000 -0.00000 2.54305 R4 2.58660 -0.00000 -0.00000 0.00000 -0.00000 2.58660 R5 1.82708 0.00000 0.00000 -0.00000 0.00000 1.82708 R6 2.66304 0.00000 0.00000 0.00000 0.00000 2.66304 R7 2.56909 0.00000 0.00000 0.00000 0.00000 2.56909 R8 2.49445 0.00000 0.00000 0.00000 0.00000 2.49445 R9 2.55544 0.00000 0.00000 0.00000 0.00000 2.55544 R10 2.49580 -0.00000 -0.00000 -0.00000 -0.00000 2.49580 R11 2.54688 -0.00000 -0.00000 -0.00000 -0.00000 2.54688 R12 2.72366 0.00000 0.00000 0.00000 0.00000 2.72366 R13 2.53348 -0.00000 -0.00000 -0.00000 -0.00000 2.53348 R14 2.53435 0.00000 0.00000 -0.00000 0.00000 2.53435 R15 2.19709 0.00000 0.00000 -0.00000 0.00000 2.19709 R16 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 R17 2.04140 -0.00000 0.00000 0.00000 0.00000 2.04140 R18 2.92738 -0.00000 -0.00000 -0.00000 -0.00000 2.92738 R19 2.05601 0.00000 0.00000 0.00000 0.00000 2.05601 R20 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R21 2.96235 -0.00000 -0.00000 -0.00000 -0.00000 2.96235 R22 2.79145 0.00000 -0.00000 -0.00000 -0.00000 2.79145 R23 2.64309 0.00000 0.00000 0.00000 0.00000 2.64309 R24 2.63805 -0.00000 0.00000 0.00000 0.00000 2.63805 R25 2.62223 -0.00000 -0.00000 -0.00000 -0.00000 2.62223 R26 2.04743 0.00000 0.00000 0.00000 0.00000 2.04743 R27 2.64128 -0.00000 0.00000 0.00000 0.00000 2.64128 R28 2.60673 -0.00000 -0.00000 0.00000 -0.00000 2.60673 R29 2.05862 0.00000 -0.00000 0.00000 0.00000 2.05862 R30 2.58296 -0.00000 -0.00000 0.00000 -0.00000 2.58296 R31 2.61547 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 1.78511 A5 1.91530 -0.00000 -0.00000 0.00000 -0.00000 1.91530 A6 2.11135 -0.00000 0.00000 0.00000 0.00000 2.11135 A7 2.25599 0.00000 0.00000 -0.00000 -0.00000 2.25599 A8 1.95899 0.00000 0.00000 0.00000 0.00000 1.95899 A9 2.01127 -0.00000 -0.00000 -0.00000 -0.00000 2.01127 A10 2.15100 -0.00000 -0.00000 -0.00000 -0.00000 2.15100 A11 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 A12 1.92579 0.00000 0.00000 0.00000 0.00000 1.92579 A13 2.21563 0.00000 0.00000 0.00000 0.00000 2.21563 A14 2.14177 -0.00000 -0.00000 -0.00000 -0.00000 2.14177 A15 1.96121 0.00000 -0.00000 -0.00000 -0.00000 1.96121 A16 1.87759 -0.00000 -0.00000 -0.00000 -0.00000 1.87759 A17 1.90844 0.00000 0.00000 -0.00000 -0.00000 1.90844 A18 1.92025 -0.00000 0.00000 0.00000 0.00000 1.92025 A19 1.88301 0.00000 -0.00000 0.00000 0.00000 1.88301 A20 1.91322 -0.00000 -0.00000 -0.00000 -0.00000 1.91322 A21 1.83668 -0.00000 -0.00000 -0.00000 -0.00000 1.83668 A22 1.95111 -0.00000 -0.00000 -0.00000 -0.00000 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0.07438 D59 3.14136 0.00000 -0.00000 -0.00000 -0.00000 3.14136 D60 -0.05974 -0.00000 -0.00000 -0.00000 -0.00000 -0.05974 D61 0.06246 -0.00000 -0.00000 -0.00000 -0.00000 0.06246 D62 -3.13864 -0.00000 -0.00000 -0.00000 -0.00000 -3.13865 D63 -3.11027 0.00000 0.00000 0.00000 0.00000 -3.11027 D64 0.09458 0.00000 0.00000 0.00000 0.00000 0.09458 D65 0.09164 0.00000 0.00000 0.00000 0.00000 0.09164 D66 -2.98669 0.00000 0.00000 0.00000 0.00000 -2.98669 D67 -0.04002 -0.00000 -0.00000 -0.00000 -0.00000 -0.04002 D68 3.03530 -0.00000 -0.00000 -0.00000 -0.00000 3.03529 D69 3.05567 -0.00000 -0.00000 -0.00000 -0.00000 3.05567 D70 -0.04259 -0.00000 -0.00000 -0.00000 -0.00000 -0.04259 D71 0.07943 -0.00000 0.00000 0.00000 0.00000 0.07943 D72 -3.11919 -0.00000 0.00000 0.00000 0.00000 -3.11919 D73 -3.07157 -0.00000 0.00000 0.00000 0.00000 -3.07156 D74 0.01300 -0.00000 0.00000 0.00000 0.00000 0.01300 D75 0.00590 0.00000 -0.00000 0.00000 -0.00000 0.00590 D76 3.13673 0.00000 0.00000 0.00000 0.00000 3.13674 D77 -3.12697 0.00000 -0.00000 0.00000 -0.00000 -3.12697 D78 0.00386 -0.00000 -0.00000 -0.00000 -0.00000 0.00386 D79 -3.07749 -0.00000 -0.00004 0.00000 -0.00004 -3.07753 D80 0.06400 -0.00000 -0.00004 0.00000 -0.00004 0.06396 D81 0.07542 -0.00000 -0.00004 0.00000 -0.00004 0.07538 D82 -3.06627 -0.00000 -0.00004 0.00000 -0.00004 -3.06631 D83 -3.13895 0.00000 -0.00000 -0.00000 -0.00000 -3.13895 D84 0.00830 -0.00000 -0.00000 -0.00000 -0.00000 0.00829 D85 0.00274 0.00000 -0.00000 0.00000 -0.00000 0.00274 D86 -3.13320 -0.00000 -0.00000 0.00000 -0.00000 -3.13320 D87 3.13923 0.00000 0.00000 0.00000 0.00000 3.13923 D88 -0.00124 -0.00000 -0.00000 0.00000 0.00000 -0.00124 D89 -0.00245 0.00000 0.00000 -0.00000 0.00000 -0.00245 D90 3.14026 -0.00000 0.00000 -0.00000 0.00000 3.14026 D91 -0.00102 -0.00000 0.00000 -0.00000 0.00000 -0.00102 D92 -3.14069 -0.00000 -0.00000 0.00000 -0.00000 -3.14069 D93 3.13504 0.00000 0.00000 -0.00000 0.00000 3.13505 D94 -0.00463 0.00000 0.00000 0.00000 0.00000 -0.00463 D95 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D96 3.14135 0.00000 -0.00000 0.00000 -0.00000 3.14135 D97 3.13866 0.00000 0.00000 -0.00000 0.00000 3.13866 D98 -0.00215 0.00000 0.00000 -0.00000 0.00000 -0.00215 D99 0.00130 0.00000 -0.00000 0.00000 -0.00000 0.00130 D100 -3.14099 0.00000 -0.00000 -0.00000 -0.00000 -3.14099 D101 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D102 -0.00018 0.00000 0.00000 -0.00000 0.00000 -0.00018 D103 0.00045 -0.00000 -0.00000 -0.00000 -0.00000 0.00045 D104 3.14092 -0.00000 -0.00000 -0.00000 -0.00000 3.14091 D105 -3.14043 -0.00000 -0.00000 0.00000 -0.00000 -3.14043 D106 0.00003 0.00000 -0.00000 0.00000 -0.00000 0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000180 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.567491D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188305 5.347830 7.722856 2 9 0 -0.344093 7.422911 1.453280 3 9 0 2.950013 10.166724 4.809993 4 8 0 2.719521 5.927454 5.037974 5 1 0 1.771460 5.742808 4.994541 6 7 0 5.179230 6.080574 1.628701 7 7 0 4.919260 8.144663 2.520672 8 7 0 4.750543 7.192480 3.465951 9 7 0 1.879733 7.719599 8.749509 10 7 0 -0.096605 9.160461 15.950381 11 6 0 5.173796 7.427112 1.441489 12 6 0 4.904917 5.972063 2.915323 13 6 0 4.413374 7.545205 4.822137 14 6 0 2.912826 7.320034 5.134174 15 6 0 2.012012 8.104090 4.118702 16 6 0 1.196085 7.402883 3.224926 17 6 0 0.435485 8.112366 2.306436 18 6 0 0.408445 9.509772 2.296061 19 6 0 1.248411 10.183509 3.158237 20 6 0 2.047291 9.496761 4.029116 21 6 0 2.560825 7.839703 6.471362 22 6 0 2.201593 7.117192 7.595872 23 6 0 1.753336 5.496161 9.349034 24 6 0 1.635890 6.839038 9.731222 25 6 0 1.266571 7.314692 11.074062 26 6 0 1.078600 6.427625 12.143052 27 6 0 0.727849 6.898030 13.398754 28 6 0 0.560140 8.274455 13.603997 29 6 0 0.748092 9.170786 12.542195 30 6 0 1.098250 8.689874 11.291058 31 6 0 0.198003 8.763483 14.898066 32 1 0 5.368848 7.893624 0.485291 33 1 0 4.809612 5.058635 3.484120 34 1 0 1.179776 6.320363 3.182975 35 1 0 -0.313663 10.013224 1.654316 36 1 0 2.573269 8.916985 6.600304 37 1 0 1.594796 4.613723 9.953840 38 1 0 1.209398 5.359458 12.007203 39 1 0 0.584687 6.206685 14.221912 40 1 0 0.618305 10.235441 12.703552 41 1 0 1.245104 9.375146 10.463879 42 1 0 4.669887 8.593163 4.962551 43 1 0 4.995826 6.929216 5.511921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072948 0.000000 3 F 5.682141 5.444922 0.000000 4 O 2.797633 4.946934 4.251648 0.000000 5 H 2.788095 4.454082 4.581930 0.966850 0.000000 6 N 6.827978 5.686804 5.637966 4.206752 4.801652 7 N 6.507158 5.418776 3.634233 4.011442 4.668787 8 N 5.299910 5.482633 3.727531 2.862970 3.648708 9 N 2.602791 7.633373 4.759591 4.206248 4.244904 10 N 9.351424 14.602955 11.593218 11.724484 11.627573 11 C 7.258936 5.517904 4.878268 4.605122 5.199706 12 C 5.557160 5.638674 5.000660 3.046899 3.767526 13 C 4.265391 5.830750 3.002322 2.352199 3.202821 14 C 3.334036 4.916004 2.865331 1.409220 1.951885 15 C 4.540702 3.622115 2.369006 2.466449 2.529943 16 C 5.043721 2.347612 3.636965 2.790142 2.493681 17 C 6.328716 1.345722 4.100126 4.177555 3.824336 18 C 7.066808 2.373096 3.634695 5.068744 4.830075 19 C 6.715873 3.614395 2.371504 4.879711 4.833779 20 C 5.556729 4.080993 1.368768 3.769568 3.885909 21 C 2.813262 5.813211 2.885593 2.395096 2.683481 22 C 1.773963 6.656232 4.197726 2.868200 2.973360 23 C 1.689869 8.393719 6.621865 4.439006 4.361511 24 C 2.561718 8.531446 6.084317 4.902226 4.863769 25 C 3.993585 9.755276 7.085664 6.361592 6.299707 26 C 4.683539 10.829861 8.441375 7.309236 7.214586 27 C 6.062332 12.004954 9.454586 8.649360 8.547190 28 C 6.767856 12.214037 9.307346 9.140464 9.055345 29 C 6.317850 11.278829 8.101068 8.409463 8.352569 30 C 5.008946 10.023345 6.900313 7.025706 6.984593 31 C 8.192169 13.522326 10.550444 10.565157 10.472825 32 H 8.305376 5.813455 5.451678 5.622426 6.156341 33 H 4.992171 6.022855 5.595411 2.745503 3.461189 34 H 4.751155 2.555315 4.536014 2.442583 1.991339 35 H 8.053131 2.598281 4.542405 6.110880 5.808725 36 H 3.761275 6.102058 2.215626 3.376323 3.646474 37 H 2.422489 9.160260 7.689708 5.211203 5.089273 38 H 4.394772 10.865380 8.828329 7.153548 7.045588 39 H 6.748848 12.860008 10.481455 9.432932 9.314934 40 H 7.152690 11.636373 8.231031 9.040738 8.996798 41 H 4.962067 9.355622 5.958166 6.595524 6.586698 42 H 4.930489 6.230929 2.336094 3.303880 4.065271 43 H 3.907838 6.725403 3.893523 2.531742 3.474447 6 7 8 9 10 6 N 0.000000 7 N 2.263551 0.000000 8 N 2.189885 1.352282 0.000000 9 N 8.017418 6.943904 6.036174 0.000000 10 N 15.570186 14.371772 13.536203 7.604904 0.000000 11 C 1.359502 1.320721 2.081500 8.021443 15.533499 12 C 1.320008 2.208199 1.347753 6.800246 14.321098 13 C 3.595791 2.431462 1.441298 4.676965 12.115560 14 C 4.354445 3.396495 2.485245 3.781214 11.376914 15 C 4.508436 3.317745 2.959167 4.648623 12.064444 16 C 4.490199 3.861119 3.568828 5.575724 12.911133 17 C 5.204866 4.489006 4.561841 6.614628 13.694483 18 C 5.913135 4.718201 5.058884 6.856850 13.668122 19 C 5.884293 4.247177 4.615829 6.142617 12.903281 20 C 5.219327 3.514510 3.596449 5.046631 12.117176 21 C 5.779442 4.611200 3.774422 2.380811 9.932680 22 C 6.748928 5.847996 4.853768 1.340659 8.902499 23 C 8.466513 7.978982 6.816995 2.306314 7.773490 24 C 8.875888 8.029769 7.005684 1.341122 6.860647 25 C 10.297903 9.337637 8.368773 2.437922 5.389211 26 C 11.291023 10.501861 9.453056 3.718488 4.831692 27 C 12.610202 11.724106 10.720511 4.859763 3.508435 28 C 13.021399 11.910451 11.023163 5.061150 2.592651 29 C 12.177387 10.903325 10.114916 4.215569 3.511318 30 C 10.808515 9.582120 8.764345 2.830481 4.833055 31 C 14.425210 13.261715 12.405117 6.459309 1.162649 32 H 2.151857 2.099506 3.123817 8.972263 16.451293 33 H 2.150246 3.234783 2.134740 6.587051 14.010839 34 H 4.297547 4.213129 3.686603 5.782222 13.141612 35 H 6.755610 5.623662 6.073286 7.772609 14.323121 36 H 6.289126 4.769019 4.187912 2.556131 9.726842 37 H 9.181926 8.875335 7.661686 3.343362 7.713117 38 H 11.135210 10.560052 9.426170 4.078258 5.630445 39 H 13.405772 12.627877 11.576565 5.823509 3.489492 40 H 12.677433 11.249916 10.567322 4.853362 3.494077 41 H 10.217237 8.837875 8.125462 2.466304 5.652254 42 H 4.205603 2.495218 2.051398 4.784258 11.990566 43 H 3.979099 3.229666 2.077370 4.562534 11.826782 11 12 13 14 15 11 C 0.000000 12 C 2.088457 0.000000 13 C 3.467127 2.520382 0.000000 14 C 4.331209 3.272423 1.549100 0.000000 15 C 4.197934 3.789797 2.563925 1.567607 0.000000 16 C 4.359291 3.987297 3.594758 2.568909 1.398665 17 C 4.865111 4.992742 4.740678 3.842020 2.402044 18 C 5.270326 5.754749 5.126407 4.372844 2.805244 19 C 5.094467 5.582591 4.443670 3.856695 2.414449 20 C 4.555688 4.672265 3.167934 2.590067 1.395995 21 C 5.683087 4.650619 2.497721 1.477170 2.430248 22 C 6.841526 5.525108 3.573342 2.570399 3.619477 23 C 8.829349 7.179943 5.636238 4.736663 5.850178 24 C 9.032291 7.608854 5.684383 4.795286 5.765605 25 C 10.395456 9.033561 7.003005 6.163802 7.039592 26 C 11.501872 9.999961 8.121915 7.299668 8.250575 27 C 12.768029 11.322881 9.357365 8.558942 9.445793 28 C 13.035736 11.765451 9.617707 8.842168 9.597279 29 C 12.076959 10.963014 8.699202 7.936632 8.584321 30 C 10.733995 9.593234 7.358482 6.563259 7.254019 31 C 14.409159 13.173200 10.989900 10.236572 10.950804 32 H 1.081662 3.132520 4.454498 5.288966 4.951194 33 H 3.148755 1.080261 2.851372 3.381479 4.183785 34 H 4.495539 3.750951 3.826649 2.794635 2.179423 35 H 6.070048 6.719725 6.202506 5.456457 3.889313 36 H 5.966224 5.261960 2.903385 2.194330 2.670983 37 H 9.653213 7.895740 6.547698 5.682473 6.812163 38 H 11.472836 9.833332 8.165055 7.347384 8.390807 39 H 13.634096 12.106130 10.237493 9.447050 10.378451 40 H 12.468892 11.504819 9.151865 8.429704 8.954592 41 H 10.031599 9.052950 6.724275 5.950675 6.516517 42 H 3.743191 3.334149 1.087995 2.176597 2.831179 43 H 4.104630 2.768885 1.092930 2.152747 3.496361 16 17 18 19 20 16 C 0.000000 17 C 1.387625 0.000000 18 C 2.433546 1.397706 0.000000 19 C 2.781917 2.382445 1.379424 0.000000 20 C 2.399083 2.735342 2.385260 1.366844 0.000000 21 C 3.548616 4.683805 4.985480 4.265285 2.995685 22 C 4.494200 5.664595 6.085049 5.477542 4.290444 23 C 6.438231 7.627545 8.225706 7.781526 6.662788 24 C 6.545475 7.628223 7.995065 7.385104 6.304503 25 C 7.849948 8.842978 9.088898 8.419663 7.416348 26 C 8.972063 10.000549 10.339825 9.739734 8.728913 27 C 10.197102 11.162419 11.410215 10.767244 9.812464 28 C 10.434997 11.299411 11.376222 10.641057 9.766473 29 C 9.494087 10.295083 10.257365 9.451698 8.617813 30 C 8.168746 9.027525 9.058589 8.270204 7.368008 31 C 11.794474 12.610690 12.625838 11.871960 11.049509 32 H 5.015812 5.263315 5.522356 5.419060 5.114830 33 H 4.315120 5.463076 6.371372 6.249215 5.255893 34 H 1.083455 2.129217 3.399102 3.863834 3.399712 35 H 3.400005 2.144701 1.089376 2.175052 3.388290 36 H 3.947444 4.863623 4.854314 3.899636 2.687713 37 H 7.294976 8.489246 9.166259 8.793334 7.690980 38 H 9.016882 10.113473 10.591172 10.078551 9.026030 39 H 11.078737 12.067827 12.376081 11.775422 10.810037 40 H 9.909670 10.613241 10.434870 9.566231 8.822329 41 H 7.502977 8.294213 8.211661 7.350229 6.485713 42 H 4.062439 5.021581 5.109818 4.182254 2.926739 43 H 4.460128 5.698394 6.168071 5.493030 4.181491 21 22 23 24 25 21 C 0.000000 22 C 1.384049 0.000000 23 C 3.798055 2.429455 0.000000 24 C 3.533203 2.226457 1.401135 0.000000 25 C 4.809946 3.607087 2.553373 1.471687 0.000000 26 C 6.029844 4.734286 3.021495 2.509334 1.401770 27 C 7.227399 5.991109 4.406483 3.778731 2.422400 28 C 7.420662 6.334918 5.219898 4.268026 2.796562 29 C 6.474009 5.549417 4.970881 3.758564 2.422668 30 C 5.107972 4.164744 3.794785 2.479463 1.402336 31 C 8.800320 7.748980 6.624667 5.698007 4.226564 32 H 6.612181 7.822704 9.868419 10.026682 11.370396 33 H 4.659936 5.286391 6.627932 7.229705 8.674685 34 H 3.876749 4.599207 6.247285 6.584573 7.953960 35 H 6.015880 7.072171 9.158877 8.894528 9.925262 36 H 1.085042 2.090109 4.464285 3.872879 4.928419 37 H 4.844359 3.492216 1.081491 2.236800 2.942425 38 H 6.214781 4.851177 2.716692 2.747934 2.167247 39 H 8.163510 6.880975 5.061178 4.655233 3.406113 40 H 6.953642 6.190208 5.916236 4.626638 3.406796 41 H 4.475366 3.773419 4.067887 2.668585 2.149013 42 H 2.700436 3.899403 6.110559 5.917966 7.111091 43 H 2.771055 3.490835 5.224063 5.394424 6.707709 26 27 28 29 30 26 C 0.000000 27 C 1.386035 0.000000 28 C 2.411211 1.401712 0.000000 29 C 2.791680 2.428893 1.402197 0.000000 30 C 2.417447 2.791108 2.410772 1.385363 0.000000 31 C 3.717766 2.451242 1.430003 2.453288 3.718383 32 H 12.508348 13.758183 13.977451 12.975032 11.646313 33 H 9.527418 10.878609 11.437282 10.744974 9.375947 34 H 8.961290 10.242074 10.620739 9.793174 8.447617 35 H 11.171773 12.195122 12.107093 10.971916 9.829117 36 H 6.257237 7.328075 7.315548 6.221074 4.922442 37 H 2.889524 4.223398 5.272107 5.308796 4.318532 38 H 1.084686 2.129673 3.386516 3.876240 3.408356 39 H 2.148121 1.084455 2.158262 3.410871 3.875549 40 H 3.876273 3.410808 2.158622 1.084606 2.148084 41 H 3.396355 3.875196 3.397210 2.146668 1.084153 42 H 8.315437 9.464811 9.574245 8.553662 7.267458 43 H 7.718041 8.967650 9.325592 8.514261 7.189537 31 32 33 34 35 31 C 0.000000 32 H 15.336961 0.000000 33 H 12.855777 4.164478 0.000000 34 H 12.007334 5.225033 3.854654 0.000000 35 H 13.312422 6.176589 7.358266 4.266659 0.000000 36 H 8.632399 6.801169 5.440469 4.512472 5.830858 37 H 6.604310 10.707690 7.238112 6.994961 10.083597 38 H 4.579017 12.509095 9.257159 8.876442 11.452490 39 H 2.672812 14.643384 11.596042 11.055550 13.162114 40 H 2.675669 13.316819 11.373843 10.309436 11.090697 41 H 4.597017 10.898274 8.947348 7.896045 8.969130 42 H 10.896844 4.585167 3.833820 4.529171 6.147908 43 H 10.699690 5.131884 2.765091 4.511866 7.251407 36 37 38 39 40 36 H 0.000000 37 H 5.542714 0.000000 38 H 6.614431 2.218322 0.000000 39 H 8.330012 4.666293 2.452140 0.000000 40 H 6.542924 6.333890 4.960796 4.305510 0.000000 41 H 4.111101 4.801414 4.302194 4.959648 2.479742 42 H 2.680094 7.085555 8.488754 10.398072 8.890191 43 H 3.317316 6.054681 7.680486 9.790003 9.045075 41 42 43 41 H 0.000000 42 H 6.527269 0.000000 43 H 6.676255 1.782348 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): 0.3150513 0.0583377 0.0552083 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 2801.3843883174 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-83015.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= 37192323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1101. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2661 617. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1101. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2730 1729. Error on total polarization charges = 0.00821 SCF Done: E(RAPF) = -1753.54017657 A.U. after 5 cycles NFock= 5 Conv=0.24D-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 0.000000466 -0.000000003 -0.000000028 2 9 -0.000001100 -0.000000419 0.000000551 3 9 -0.000000834 -0.000000020 -0.000000301 4 8 -0.000000150 0.000000005 -0.000000083 5 1 -0.000000194 -0.000000091 0.000000137 6 7 -0.000000910 0.000000217 -0.000000578 7 7 -0.000000981 0.000000232 -0.000000594 8 7 -0.000000661 0.000000223 -0.000000537 9 7 0.000000368 0.000000091 0.000000050 10 7 0.000001680 -0.000000048 0.000000460 11 6 -0.000001123 0.000000280 -0.000000617 12 6 -0.000000636 0.000000243 -0.000000526 13 6 -0.000000434 0.000000228 -0.000000479 14 6 -0.000000318 0.000000040 -0.000000174 15 6 -0.000000699 0.000000056 -0.000000049 16 6 -0.000000755 -0.000000209 0.000000206 17 6 -0.000001017 -0.000000296 0.000000338 18 6 -0.000001114 -0.000000187 0.000000402 19 6 -0.000001096 -0.000000623 0.000000142 20 6 -0.000000838 0.000000096 -0.000000030 21 6 -0.000000093 0.000000057 -0.000000160 22 6 0.000000198 0.000000008 0.000000011 23 6 0.000000752 0.000000002 0.000000207 24 6 0.000000657 -0.000000059 0.000000197 25 6 0.000000906 -0.000000002 0.000000186 26 6 0.000001230 -0.000000007 0.000000294 27 6 0.000001435 0.000000050 0.000000330 28 6 0.000001299 -0.000000005 0.000000344 29 6 0.000000955 -0.000000080 0.000000317 30 6 0.000000758 0.000000002 0.000000224 31 6 0.000001552 -0.000000097 0.000000252 32 1 -0.000001373 0.000000237 -0.000000681 33 1 -0.000000399 0.000000248 -0.000000492 34 1 -0.000000618 -0.000000225 0.000000233 35 1 -0.000001386 -0.000000456 0.000000467 36 1 -0.000000233 0.000000075 -0.000000107 37 1 0.000000996 -0.000000033 0.000000216 38 1 0.000001343 -0.000000014 0.000000246 39 1 0.000001697 -0.000000018 0.000000354 40 1 0.000000881 -0.000000064 0.000000246 41 1 0.000000521 -0.000000018 0.000000128 42 1 -0.000000532 0.000000272 -0.000000543 43 1 -0.000000202 0.000000311 -0.000000560 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001697 RMS 0.000000585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000252 RMS 0.000000035 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 79 DE= -3.87D-11 DEPred=-1.57D-11 R= 2.47D+00 Trust test= 2.47D+00 RLast= 8.88D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 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 --- 0.00065 0.00326 0.00481 0.00538 0.00848 Eigenvalues --- 0.01195 0.01499 0.01531 0.01708 0.01786 Eigenvalues --- 0.01817 0.01883 0.01942 0.02026 0.02063 Eigenvalues --- 0.02064 0.02105 0.02127 0.02132 0.02169 Eigenvalues --- 0.02171 0.02183 0.02201 0.02207 0.02280 Eigenvalues --- 0.02300 0.02340 0.02453 0.02476 0.02495 Eigenvalues --- 0.02530 0.03938 0.04538 0.04883 0.05496 Eigenvalues --- 0.05808 0.06307 0.06522 0.07197 0.07350 Eigenvalues --- 0.07711 0.08345 0.09462 0.11915 0.12723 Eigenvalues --- 0.15046 0.15701 0.15850 0.15935 0.15959 Eigenvalues --- 0.15994 0.16004 0.16006 0.16031 0.16068 Eigenvalues --- 0.16195 0.16698 0.18772 0.20774 0.22034 Eigenvalues --- 0.22692 0.22969 0.23075 0.23348 0.23708 Eigenvalues --- 0.23917 0.24232 0.24370 0.24743 0.24975 Eigenvalues --- 0.25071 0.25117 0.25441 0.25826 0.26001 Eigenvalues --- 0.27308 0.28234 0.31759 0.33092 0.34312 Eigenvalues --- 0.34447 0.34655 0.34970 0.35216 0.35325 Eigenvalues --- 0.35357 0.35384 0.35444 0.35536 0.35743 Eigenvalues --- 0.35836 0.35923 0.36340 0.37109 0.39793 Eigenvalues --- 0.40248 0.40887 0.41354 0.41742 0.42376 Eigenvalues --- 0.43109 0.44039 0.44790 0.45542 0.45715 Eigenvalues --- 0.46267 0.46535 0.46774 0.47145 0.48449 Eigenvalues --- 0.49403 0.50025 0.51579 0.51941 0.52191 Eigenvalues --- 0.53339 0.54153 0.54694 0.55944 0.56979 Eigenvalues --- 0.59874 0.65957 1.26344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-8.83893670D-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: 0.83751 0.16249 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000464 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35230 0.00000 -0.00000 0.00000 0.00000 3.35230 R2 3.19339 0.00000 0.00000 0.00000 0.00000 3.19339 R3 2.54305 -0.00000 0.00000 -0.00000 -0.00000 2.54304 R4 2.58660 -0.00000 0.00000 -0.00000 -0.00000 2.58660 R5 1.82708 0.00000 -0.00000 0.00000 0.00000 1.82708 R6 2.66304 0.00000 -0.00000 0.00000 0.00000 2.66304 R7 2.56909 0.00000 -0.00000 0.00000 0.00000 2.56909 R8 2.49445 -0.00000 -0.00000 -0.00000 -0.00000 2.49445 R9 2.55544 0.00000 -0.00000 0.00000 0.00000 2.55544 R10 2.49580 -0.00000 0.00000 -0.00000 -0.00000 2.49580 R11 2.54688 -0.00000 0.00000 -0.00000 0.00000 2.54688 R12 2.72366 0.00000 -0.00000 0.00000 -0.00000 2.72366 R13 2.53348 0.00000 0.00000 -0.00000 0.00000 2.53348 R14 2.53435 0.00000 -0.00000 0.00000 0.00000 2.53435 R15 2.19709 0.00000 -0.00000 0.00000 0.00000 2.19709 R16 2.04404 0.00000 -0.00000 0.00000 0.00000 2.04404 R17 2.04140 -0.00000 -0.00000 0.00000 -0.00000 2.04140 R18 2.92738 -0.00000 0.00000 -0.00000 -0.00000 2.92738 R19 2.05601 0.00000 -0.00000 0.00000 0.00000 2.05601 R20 2.06534 0.00000 -0.00000 0.00000 0.00000 2.06534 R21 2.96235 0.00000 0.00000 0.00000 0.00000 2.96235 R22 2.79145 0.00000 0.00000 -0.00000 -0.00000 2.79145 R23 2.64309 0.00000 -0.00000 0.00000 0.00000 2.64309 R24 2.63805 -0.00000 -0.00000 -0.00000 -0.00000 2.63805 R25 2.62223 -0.00000 0.00000 -0.00000 -0.00000 2.62223 R26 2.04743 0.00000 -0.00000 0.00000 0.00000 2.04743 R27 2.64128 -0.00000 -0.00000 -0.00000 -0.00000 2.64128 R28 2.60673 -0.00000 0.00000 -0.00000 -0.00000 2.60673 R29 2.05862 -0.00000 -0.00000 -0.00000 -0.00000 2.05862 R30 2.58296 -0.00000 0.00000 -0.00000 -0.00000 2.58296 R31 2.61547 0.00000 -0.00000 0.00000 0.00000 2.61547 R32 2.05043 0.00000 -0.00000 0.00000 0.00000 2.05043 R33 2.64776 0.00000 -0.00000 -0.00000 -0.00000 2.64776 R34 2.04372 0.00000 -0.00000 0.00000 0.00000 2.04372 R35 2.78109 0.00000 0.00000 0.00000 0.00000 2.78109 R36 2.64896 0.00000 0.00000 0.00000 0.00000 2.64896 R37 2.65003 0.00000 0.00000 0.00000 0.00000 2.65003 R38 2.61923 -0.00000 -0.00000 -0.00000 -0.00000 2.61923 R39 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R40 2.64885 -0.00000 0.00000 -0.00000 -0.00000 2.64885 R41 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 R42 2.64977 -0.00000 0.00000 -0.00000 -0.00000 2.64977 R43 2.70231 -0.00000 0.00000 -0.00000 -0.00000 2.70231 R44 2.61796 -0.00000 -0.00000 -0.00000 -0.00000 2.61796 R45 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R46 2.04875 0.00000 -0.00000 0.00000 0.00000 2.04875 A1 1.55406 0.00000 -0.00000 0.00000 0.00000 1.55406 A2 1.90318 -0.00000 0.00000 -0.00000 -0.00000 1.90318 A3 1.78730 0.00000 0.00000 0.00000 0.00000 1.78730 A4 1.78511 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D59 3.14136 0.00000 0.00000 -0.00000 0.00000 3.14136 D60 -0.05974 0.00000 0.00000 -0.00000 -0.00000 -0.05974 D61 0.06246 0.00000 0.00000 -0.00000 0.00000 0.06246 D62 -3.13865 0.00000 0.00000 -0.00000 0.00000 -3.13865 D63 -3.11027 -0.00000 -0.00000 0.00000 -0.00000 -3.11027 D64 0.09458 -0.00000 -0.00000 0.00000 0.00000 0.09458 D65 0.09164 -0.00000 -0.00000 0.00000 0.00000 0.09164 D66 -2.98669 0.00000 -0.00000 0.00000 0.00000 -2.98669 D67 -0.04002 -0.00000 0.00000 -0.00000 -0.00000 -0.04002 D68 3.03529 -0.00000 0.00000 -0.00000 -0.00000 3.03529 D69 3.05567 -0.00000 0.00000 -0.00000 -0.00000 3.05567 D70 -0.04259 0.00000 0.00000 -0.00000 0.00000 -0.04259 D71 0.07943 0.00000 -0.00000 0.00000 0.00000 0.07943 D72 -3.11919 0.00000 -0.00000 0.00000 -0.00000 -3.11919 D73 -3.07156 0.00000 -0.00000 0.00000 0.00000 -3.07156 D74 0.01300 0.00000 -0.00000 0.00000 -0.00000 0.01300 D75 0.00590 -0.00000 0.00000 0.00000 0.00000 0.00590 D76 3.13674 -0.00000 -0.00000 0.00000 -0.00000 3.13674 D77 -3.12697 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0.00000 -0.00000 -0.00102 D96 3.14135 -0.00000 0.00000 0.00000 0.00000 3.14135 D97 3.13866 0.00000 -0.00000 0.00000 -0.00000 3.13866 D98 -0.00215 0.00000 -0.00000 0.00000 -0.00000 -0.00215 D99 0.00130 -0.00000 0.00000 -0.00000 0.00000 0.00130 D100 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D101 -3.14107 -0.00000 -0.00000 -0.00000 -0.00000 -3.14107 D102 -0.00018 -0.00000 -0.00000 0.00000 -0.00000 -0.00018 D103 0.00045 0.00000 0.00000 0.00000 0.00000 0.00045 D104 3.14091 0.00000 0.00000 0.00000 0.00000 3.14092 D105 -3.14043 0.00000 0.00000 -0.00000 0.00000 -3.14043 D106 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000028 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.044520D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188303 5.347829 7.722856 2 9 0 -0.344093 7.422915 1.453278 3 9 0 2.950016 10.166724 4.809992 4 8 0 2.719519 5.927454 5.037973 5 1 0 1.771458 5.742809 4.994541 6 7 0 5.179229 6.080572 1.628701 7 7 0 4.919261 8.144661 2.520673 8 7 0 4.750543 7.192478 3.465951 9 7 0 1.879732 7.719599 8.749509 10 7 0 -0.096604 9.160461 15.950382 11 6 0 5.173797 7.427111 1.441490 12 6 0 4.904916 5.972061 2.915324 13 6 0 4.413373 7.545203 4.822137 14 6 0 2.912826 7.320034 5.134174 15 6 0 2.012012 8.104091 4.118702 16 6 0 1.196085 7.402886 3.224925 17 6 0 0.435485 8.112369 2.306435 18 6 0 0.408447 9.509775 2.296060 19 6 0 1.248414 10.183510 3.158236 20 6 0 2.047293 9.496762 4.029116 21 6 0 2.560824 7.839703 6.471362 22 6 0 2.201592 7.117192 7.595872 23 6 0 1.753335 5.496161 9.349035 24 6 0 1.635889 6.839038 9.731222 25 6 0 1.266571 7.314691 11.074062 26 6 0 1.078608 6.427626 12.143055 27 6 0 0.727857 6.898031 13.398756 28 6 0 0.560140 8.274455 13.603997 29 6 0 0.748084 9.170785 12.542193 30 6 0 1.098242 8.689873 11.291056 31 6 0 0.198004 8.763483 14.898066 32 1 0 5.368849 7.893622 0.485292 33 1 0 4.809609 5.058633 3.484119 34 1 0 1.179774 6.320366 3.182975 35 1 0 -0.313660 10.013228 1.654315 36 1 0 2.573269 8.916985 6.600304 37 1 0 1.594794 4.613722 9.953840 38 1 0 1.209413 5.359459 12.007207 39 1 0 0.584701 6.206686 14.221916 40 1 0 0.618291 10.235439 12.703549 41 1 0 1.245090 9.375145 10.463876 42 1 0 4.669888 8.593161 4.962552 43 1 0 4.995825 6.929213 5.511921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072949 0.000000 3 F 5.682142 5.444922 0.000000 4 O 2.797633 4.946934 4.251649 0.000000 5 H 2.788094 4.454083 4.581930 0.966850 0.000000 6 N 6.827978 5.686805 5.637965 4.206751 4.801653 7 N 6.507158 5.418777 3.634233 4.011442 4.668788 8 N 5.299910 5.482633 3.727531 2.862970 3.648709 9 N 2.602791 7.633374 4.759593 4.206248 4.244903 10 N 9.351424 14.602956 11.593220 11.724485 11.627572 11 C 7.258936 5.517904 4.878268 4.605122 5.199708 12 C 5.557159 5.638674 5.000660 3.046898 3.767527 13 C 4.265391 5.830750 3.002322 2.352199 3.202821 14 C 3.334036 4.916004 2.865331 1.409220 1.951885 15 C 4.540703 3.622115 2.369006 2.466450 2.529944 16 C 5.043722 2.347612 3.636965 2.790142 2.493682 17 C 6.328718 1.345721 4.100126 4.177555 3.824337 18 C 7.066810 2.373096 3.634695 5.068744 4.830076 19 C 6.715873 3.614394 2.371503 4.879710 4.833779 20 C 5.556730 4.080994 1.368768 3.769568 3.885910 21 C 2.813262 5.813211 2.885594 2.395096 2.683480 22 C 1.773963 6.656233 4.197727 2.868200 2.973359 23 C 1.689869 8.393721 6.621867 4.439006 4.361511 24 C 2.561718 8.531448 6.084319 4.902227 4.863768 25 C 3.993585 9.755277 7.085666 6.361593 6.299706 26 C 4.683539 10.829866 8.441376 7.309237 7.214586 27 C 6.062332 12.004958 9.454587 8.649360 8.547191 28 C 6.767856 12.214038 9.307347 9.140465 9.055343 29 C 6.317850 11.278827 8.101070 8.409463 8.352566 30 C 5.008946 10.023342 6.900315 7.025706 6.984591 31 C 8.192169 13.522327 10.550446 10.565157 10.472824 32 H 8.305376 5.813456 5.451677 5.622426 6.156342 33 H 4.992171 6.022856 5.595411 2.745503 3.461190 34 H 4.751156 2.555315 4.536013 2.442583 1.991340 35 H 8.053133 2.598281 4.542404 6.110880 5.808727 36 H 3.761275 6.102058 2.215627 3.376323 3.646473 37 H 2.422490 9.160262 7.689710 5.211204 5.089272 38 H 4.394773 10.865387 8.828330 7.153549 7.045589 39 H 6.748848 12.860015 10.481456 9.432933 9.314935 40 H 7.152690 11.636368 8.231033 9.040738 8.996795 41 H 4.962067 9.355617 5.958169 6.595524 6.586694 42 H 4.930489 6.230929 2.336094 3.303880 4.065271 43 H 3.907837 6.725403 3.893523 2.531742 3.474447 6 7 8 9 10 6 N 0.000000 7 N 2.263551 0.000000 8 N 2.189885 1.352282 0.000000 9 N 8.017418 6.943904 6.036174 0.000000 10 N 15.570185 14.371772 13.536203 7.604903 0.000000 11 C 1.359502 1.320721 2.081500 8.021444 15.533499 12 C 1.320008 2.208199 1.347753 6.800246 14.321097 13 C 3.595791 2.431462 1.441298 4.676965 12.115559 14 C 4.354446 3.396495 2.485245 3.781214 11.376914 15 C 4.508437 3.317745 2.959167 4.648624 12.064445 16 C 4.490199 3.861119 3.568829 5.575725 12.911133 17 C 5.204866 4.489007 4.561841 6.614629 13.694484 18 C 5.913135 4.718201 5.058884 6.856852 13.668124 19 C 5.884291 4.247176 4.615828 6.142618 12.903282 20 C 5.219327 3.514509 3.596448 5.046632 12.117177 21 C 5.779442 4.611200 3.774422 2.380812 9.932680 22 C 6.748929 5.847996 4.853768 1.340659 8.902499 23 C 8.466513 7.978982 6.816995 2.306314 7.773490 24 C 8.875888 8.029770 7.005684 1.341122 6.860647 25 C 10.297903 9.337637 8.368773 2.437923 5.389211 26 C 11.291022 10.501859 9.453054 3.718488 4.831692 27 C 12.610201 11.724105 10.720509 4.859763 3.508435 28 C 13.021399 11.910451 11.023163 5.061150 2.592651 29 C 12.177388 10.903326 10.114917 4.215569 3.511317 30 C 10.808516 9.582122 8.764346 2.830481 4.833055 31 C 14.425210 13.261715 12.405117 6.459308 1.162649 32 H 2.151857 2.099506 3.123817 8.972263 16.451293 33 H 2.150246 3.234783 2.134740 6.587051 14.010839 34 H 4.297547 4.213129 3.686604 5.782223 13.141612 35 H 6.755610 5.623662 6.073286 7.772611 14.323123 36 H 6.289126 4.769020 4.187913 2.556131 9.726842 37 H 9.181926 8.875335 7.661686 3.343363 7.713117 38 H 11.135207 10.560050 9.426167 4.078258 5.630445 39 H 13.405770 12.627875 11.576563 5.823508 3.489492 40 H 12.677435 11.249918 10.567324 4.853362 3.494077 41 H 10.217239 8.837878 8.125465 2.466304 5.652254 42 H 4.205603 2.495218 2.051398 4.784258 11.990566 43 H 3.979099 3.229666 2.077370 4.562534 11.826781 11 12 13 14 15 11 C 0.000000 12 C 2.088457 0.000000 13 C 3.467127 2.520382 0.000000 14 C 4.331210 3.272423 1.549100 0.000000 15 C 4.197934 3.789797 2.563925 1.567608 0.000000 16 C 4.359291 3.987297 3.594758 2.568909 1.398665 17 C 4.865111 4.992742 4.740678 3.842020 2.402044 18 C 5.270326 5.754749 5.126407 4.372845 2.805244 19 C 5.094466 5.582590 4.443669 3.856694 2.414448 20 C 4.555688 4.672265 3.167934 2.590067 1.395995 21 C 5.683087 4.650619 2.497721 1.477170 2.430248 22 C 6.841526 5.525108 3.573342 2.570400 3.619478 23 C 8.829349 7.179943 5.636238 4.736664 5.850179 24 C 9.032292 7.608854 5.684382 4.795287 5.765606 25 C 10.395456 9.033561 7.003004 6.163802 7.039593 26 C 11.501871 9.999960 8.121913 7.299668 8.250577 27 C 12.768028 11.322880 9.357364 8.558942 9.445795 28 C 13.035736 11.765451 9.617706 8.842169 9.597280 29 C 12.076960 10.963016 8.699203 7.936633 8.584321 30 C 10.733996 9.593235 7.358483 6.563259 7.254018 31 C 14.409159 13.173199 10.989900 10.236572 10.950805 32 H 1.081662 3.132520 4.454498 5.288966 4.951194 33 H 3.148755 1.080261 2.851372 3.381479 4.183785 34 H 4.495539 3.750951 3.826649 2.794635 2.179423 35 H 6.070047 6.719725 6.202506 5.456457 3.889313 36 H 5.966225 5.261961 2.903385 2.194330 2.670983 37 H 9.653213 7.895740 6.547698 5.682474 6.812165 38 H 11.472834 9.833330 8.165052 7.347384 8.390810 39 H 13.634095 12.106128 10.237490 9.447050 10.378454 40 H 12.468894 11.504821 9.151867 8.429704 8.954591 41 H 10.031601 9.052952 6.724279 5.950676 6.516516 42 H 3.743191 3.334149 1.087995 2.176597 2.831179 43 H 4.104631 2.768885 1.092930 2.152747 3.496361 16 17 18 19 20 16 C 0.000000 17 C 1.387625 0.000000 18 C 2.433546 1.397706 0.000000 19 C 2.781916 2.382445 1.379424 0.000000 20 C 2.399083 2.735342 2.385260 1.366844 0.000000 21 C 3.548616 4.683805 4.985481 4.265285 2.995685 22 C 4.494201 5.664596 6.085050 5.477542 4.290445 23 C 6.438233 7.627548 8.225708 7.781528 6.662789 24 C 6.545476 7.628225 7.995067 7.385106 6.304504 25 C 7.849949 8.842979 9.088900 8.419665 7.416349 26 C 8.972066 10.000553 10.339829 9.739737 8.728915 27 C 10.197105 11.162423 11.410219 10.767247 9.812466 28 C 10.434998 11.299412 11.376224 10.641059 9.766474 29 C 9.494086 10.295082 10.257364 9.451699 8.617813 30 C 8.168744 9.027523 9.058588 8.270204 7.368008 31 C 11.794474 12.610691 12.625839 11.871961 11.049510 32 H 5.015812 5.263315 5.522356 5.419059 5.114829 33 H 4.315120 5.463076 6.371372 6.249214 5.255892 34 H 1.083455 2.129217 3.399102 3.863833 3.399712 35 H 3.400005 2.144701 1.089376 2.175051 3.388291 36 H 3.947444 4.863623 4.854314 3.899636 2.687713 37 H 7.294978 8.489248 9.166262 8.793336 7.690981 38 H 9.016887 10.113479 10.591178 10.078555 9.026032 39 H 11.078741 12.067833 12.376086 11.775426 10.810040 40 H 9.909668 10.613238 10.434867 9.566230 8.822329 41 H 7.502974 8.294209 8.211657 7.350227 6.485712 42 H 4.062439 5.021582 5.109818 4.182254 2.926739 43 H 4.460128 5.698394 6.168071 5.493029 4.181490 21 22 23 24 25 21 C 0.000000 22 C 1.384049 0.000000 23 C 3.798056 2.429456 0.000000 24 C 3.533203 2.226457 1.401135 0.000000 25 C 4.809946 3.607087 2.553373 1.471687 0.000000 26 C 6.029845 4.734286 3.021495 2.509334 1.401771 27 C 7.227400 5.991109 4.406483 3.778731 2.422400 28 C 7.420662 6.334918 5.219898 4.268026 2.796562 29 C 6.474010 5.549417 4.970881 3.758564 2.422668 30 C 5.107973 4.164744 3.794785 2.479463 1.402336 31 C 8.800320 7.748980 6.624666 5.698007 4.226564 32 H 6.612182 7.822705 9.868419 10.026683 11.370396 33 H 4.659936 5.286391 6.627931 7.229705 8.674685 34 H 3.876748 4.599207 6.247286 6.584574 7.953960 35 H 6.015880 7.072172 9.158879 8.894530 9.925264 36 H 1.085042 2.090109 4.464286 3.872879 4.928419 37 H 4.844360 3.492217 1.081491 2.236800 2.942425 38 H 6.214781 4.851177 2.716693 2.747934 2.167247 39 H 8.163510 6.880975 5.061178 4.655233 3.406113 40 H 6.953642 6.190208 5.916236 4.626638 3.406796 41 H 4.475366 3.773419 4.067886 2.668585 2.149013 42 H 2.700436 3.899403 6.110558 5.917965 7.111091 43 H 2.771055 3.490834 5.224062 5.394423 6.707708 26 27 28 29 30 26 C 0.000000 27 C 1.386035 0.000000 28 C 2.411211 1.401712 0.000000 29 C 2.791680 2.428892 1.402197 0.000000 30 C 2.417447 2.791108 2.410772 1.385363 0.000000 31 C 3.717766 2.451242 1.430003 2.453288 3.718383 32 H 12.508347 13.758182 13.977451 12.975033 11.646314 33 H 9.527417 10.878608 11.437282 10.744975 9.375949 34 H 8.961293 10.242076 10.620740 9.793172 8.447615 35 H 11.171778 12.195126 12.107095 10.971914 9.829116 36 H 6.257236 7.328074 7.315548 6.221074 4.922443 37 H 2.889525 4.223398 5.272107 5.308795 4.318532 38 H 1.084686 2.129673 3.386516 3.876240 3.408356 39 H 2.148121 1.084455 2.158262 3.410871 3.875549 40 H 3.876273 3.410808 2.158622 1.084606 2.148084 41 H 3.396355 3.875196 3.397210 2.146668 1.084153 42 H 8.315435 9.464809 9.574245 8.553664 7.267460 43 H 7.718038 8.967647 9.325592 8.514263 7.189539 31 32 33 34 35 31 C 0.000000 32 H 15.336961 0.000000 33 H 12.855777 4.164478 0.000000 34 H 12.007334 5.225034 3.854654 0.000000 35 H 13.312423 6.176589 7.358266 4.266659 0.000000 36 H 8.632399 6.801170 5.440469 4.512471 5.830858 37 H 6.604310 10.707691 7.238112 6.994962 10.083599 38 H 4.579017 12.509093 9.257156 8.876446 11.452497 39 H 2.672812 14.643383 11.596040 11.055553 13.162120 40 H 2.675669 13.316821 11.373845 10.309433 11.090693 41 H 4.597017 10.898277 8.947350 7.896041 8.969125 42 H 10.896844 4.585167 3.833820 4.529171 6.147908 43 H 10.699690 5.131884 2.765091 4.511866 7.251407 36 37 38 39 40 36 H 0.000000 37 H 5.542715 0.000000 38 H 6.614431 2.218323 0.000000 39 H 8.330011 4.666293 2.452141 0.000000 40 H 6.542925 6.333890 4.960796 4.305510 0.000000 41 H 4.111102 4.801414 4.302194 4.959648 2.479742 42 H 2.680094 7.085555 8.488750 10.398069 8.890194 43 H 3.317317 6.054680 7.680481 9.789998 9.045079 41 42 43 41 H 0.000000 42 H 6.527274 0.000000 43 H 6.676260 1.782348 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): 0.3150513 0.0583377 0.0552082 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 2801.3843169009 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-83015.chk" B after Tr= -0.000006 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= 37192323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 35. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 945 574. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 188. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3222 1005. Error on total polarization charges = 0.00821 SCF Done: E(RAPF) = -1753.54017657 A.U. after 4 cycles NFock= 4 Conv=0.50D-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 0.000000447 0.000000043 0.000000051 2 9 -0.000001128 -0.000000459 0.000000514 3 9 -0.000000735 0.000000054 -0.000000206 4 8 -0.000000214 0.000000036 -0.000000070 5 1 -0.000000145 -0.000000096 0.000000123 6 7 -0.000000913 0.000000246 -0.000000598 7 7 -0.000000985 0.000000250 -0.000000595 8 7 -0.000000665 0.000000229 -0.000000534 9 7 0.000000368 0.000000019 0.000000043 10 7 0.000001682 -0.000000053 0.000000446 11 6 -0.000001115 0.000000221 -0.000000615 12 6 -0.000000628 0.000000246 -0.000000542 13 6 -0.000000432 0.000000232 -0.000000432 14 6 -0.000000348 0.000000032 -0.000000153 15 6 -0.000000642 -0.000000106 0.000000032 16 6 -0.000000731 -0.000000218 0.000000211 17 6 -0.000001007 -0.000000329 0.000000359 18 6 -0.000001205 -0.000000329 0.000000314 19 6 -0.000001096 -0.000000173 0.000000130 20 6 -0.000000858 -0.000000103 -0.000000036 21 6 -0.000000128 0.000000041 -0.000000059 22 6 0.000000211 0.000000007 -0.000000013 23 6 0.000000775 -0.000000008 0.000000112 24 6 0.000000680 0.000000030 0.000000127 25 6 0.000000900 -0.000000001 0.000000192 26 6 0.000001229 -0.000000025 0.000000268 27 6 0.000001424 0.000000026 0.000000331 28 6 0.000001300 -0.000000027 0.000000348 29 6 0.000000974 -0.000000059 0.000000293 30 6 0.000000778 -0.000000006 0.000000196 31 6 0.000001539 -0.000000077 0.000000302 32 1 -0.000001378 0.000000238 -0.000000670 33 1 -0.000000398 0.000000250 -0.000000488 34 1 -0.000000621 -0.000000208 0.000000238 35 1 -0.000001406 -0.000000438 0.000000449 36 1 -0.000000228 0.000000030 -0.000000119 37 1 0.000001003 -0.000000001 0.000000195 38 1 0.000001333 0.000000006 0.000000246 39 1 0.000001691 -0.000000019 0.000000348 40 1 0.000000887 -0.000000056 0.000000247 41 1 0.000000525 -0.000000031 0.000000148 42 1 -0.000000529 0.000000261 -0.000000551 43 1 -0.000000212 0.000000323 -0.000000581 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001691 RMS 0.000000583 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 0.000000012 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 80 DE= 2.64D-11 DEPred=-1.04D-12 R=-2.53D+01 Trust test=-2.53D+01 RLast= 1.52D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 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 --- 0.00065 0.00330 0.00482 0.00549 0.00846 Eigenvalues --- 0.01197 0.01498 0.01531 0.01708 0.01786 Eigenvalues --- 0.01818 0.01871 0.01935 0.02026 0.02064 Eigenvalues --- 0.02064 0.02103 0.02127 0.02132 0.02169 Eigenvalues --- 0.02171 0.02179 0.02201 0.02208 0.02250 Eigenvalues --- 0.02298 0.02340 0.02453 0.02477 0.02495 Eigenvalues --- 0.02528 0.03934 0.04553 0.04882 0.05495 Eigenvalues --- 0.05809 0.06275 0.06524 0.07190 0.07349 Eigenvalues --- 0.07716 0.08346 0.09460 0.11914 0.12712 Eigenvalues --- 0.15023 0.15685 0.15856 0.15935 0.15960 Eigenvalues --- 0.15994 0.16004 0.16006 0.16029 0.16069 Eigenvalues --- 0.16189 0.16659 0.18796 0.20735 0.22034 Eigenvalues --- 0.22688 0.22964 0.23072 0.23355 0.23715 Eigenvalues --- 0.23921 0.24244 0.24383 0.24750 0.24972 Eigenvalues --- 0.25061 0.25127 0.25442 0.25824 0.25994 Eigenvalues --- 0.27338 0.28251 0.31722 0.33091 0.34317 Eigenvalues --- 0.34451 0.34653 0.34970 0.35217 0.35324 Eigenvalues --- 0.35357 0.35384 0.35444 0.35536 0.35738 Eigenvalues --- 0.35832 0.35922 0.36326 0.37120 0.39789 Eigenvalues --- 0.40329 0.40862 0.41333 0.41747 0.42376 Eigenvalues --- 0.43133 0.44066 0.44788 0.45544 0.45704 Eigenvalues --- 0.46223 0.46533 0.46780 0.47136 0.48478 Eigenvalues --- 0.49413 0.50000 0.51567 0.51952 0.52184 Eigenvalues --- 0.53341 0.54162 0.54658 0.55955 0.57000 Eigenvalues --- 0.59875 0.66041 1.26341 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-2.37309246D-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= 6.48249809D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003143 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35230 -0.00000 0.00000 -0.00000 -0.00000 3.35230 R2 3.19339 -0.00000 0.00000 0.00000 0.00000 3.19339 R3 2.54304 0.00000 0.00000 0.00000 0.00000 2.54305 R4 2.58660 0.00000 0.00000 -0.00000 -0.00000 2.58660 R5 1.82708 -0.00000 0.00000 -0.00000 -0.00000 1.82708 R6 2.66304 -0.00000 0.00000 -0.00000 -0.00000 2.66304 R7 2.56909 -0.00000 0.00000 -0.00000 -0.00000 2.56909 R8 2.49445 -0.00000 0.00000 0.00000 0.00000 2.49445 R9 2.55544 0.00000 0.00000 -0.00000 -0.00000 2.55544 R10 2.49580 0.00000 0.00000 0.00000 0.00000 2.49580 R11 2.54688 0.00000 0.00000 -0.00000 -0.00000 2.54688 R12 2.72366 0.00000 0.00000 0.00000 0.00000 2.72366 R13 2.53348 -0.00000 0.00000 -0.00000 -0.00000 2.53348 R14 2.53435 -0.00000 0.00000 0.00000 0.00000 2.53435 R15 2.19709 0.00000 0.00000 0.00000 0.00000 2.19709 R16 2.04404 -0.00000 0.00000 -0.00000 -0.00000 2.04404 R17 2.04140 -0.00000 0.00000 -0.00000 -0.00000 2.04140 R18 2.92738 -0.00000 0.00000 -0.00000 -0.00000 2.92738 R19 2.05601 -0.00000 0.00000 -0.00000 -0.00000 2.05601 R20 2.06534 -0.00000 0.00000 -0.00000 -0.00000 2.06534 R21 2.96235 -0.00000 0.00000 0.00000 0.00000 2.96235 R22 2.79145 -0.00000 0.00000 -0.00000 -0.00000 2.79145 R23 2.64309 -0.00000 0.00000 0.00000 0.00000 2.64309 R24 2.63805 0.00000 0.00000 -0.00000 -0.00000 2.63805 R25 2.62223 -0.00000 0.00000 -0.00000 -0.00000 2.62223 R26 2.04743 -0.00000 0.00000 0.00000 0.00000 2.04743 R27 2.64128 0.00000 0.00000 0.00000 0.00000 2.64128 R28 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R29 2.05862 0.00000 0.00000 0.00000 0.00000 2.05862 R30 2.58296 0.00000 0.00000 0.00000 0.00000 2.58296 R31 2.61547 -0.00000 0.00000 0.00000 0.00000 2.61547 R32 2.05043 -0.00000 0.00000 -0.00000 -0.00000 2.05043 R33 2.64776 0.00000 0.00000 0.00000 0.00000 2.64776 R34 2.04372 0.00000 0.00000 0.00000 0.00000 2.04372 R35 2.78109 0.00000 0.00000 0.00000 0.00000 2.78109 R36 2.64896 0.00000 0.00000 0.00000 0.00000 2.64896 R37 2.65003 -0.00000 0.00000 0.00000 0.00000 2.65003 R38 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R39 2.04976 0.00000 0.00000 -0.00000 -0.00000 2.04976 R40 2.64885 -0.00000 0.00000 -0.00000 -0.00000 2.64885 R41 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 R42 2.64977 -0.00000 0.00000 -0.00000 -0.00000 2.64977 R43 2.70231 -0.00000 0.00000 -0.00000 -0.00000 2.70231 R44 2.61796 -0.00000 0.00000 -0.00000 -0.00000 2.61796 R45 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R46 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 A1 1.55406 -0.00000 0.00000 0.00000 0.00000 1.55406 A2 1.90318 0.00000 0.00000 0.00000 0.00000 1.90318 A3 1.78730 -0.00000 0.00000 -0.00000 -0.00000 1.78730 A4 1.78511 -0.00000 0.00000 -0.00000 -0.00000 1.78511 A5 1.91530 -0.00000 0.00000 0.00000 0.00000 1.91530 A6 2.11135 0.00000 0.00000 0.00000 0.00000 2.11135 A7 2.25599 0.00000 0.00000 -0.00000 -0.00000 2.25599 A8 1.95899 -0.00000 0.00000 0.00000 0.00000 1.95899 A9 2.01127 0.00000 0.00000 0.00000 0.00000 2.01127 A10 2.15100 -0.00000 0.00000 0.00000 0.00000 2.15100 A11 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A12 1.92579 0.00000 0.00000 0.00000 0.00000 1.92579 A13 2.21563 -0.00000 0.00000 -0.00000 -0.00000 2.21563 A14 2.14177 -0.00000 0.00000 0.00000 0.00000 2.14177 A15 1.96121 -0.00000 0.00000 -0.00000 -0.00000 1.96121 A16 1.87759 -0.00000 0.00000 -0.00000 -0.00000 1.87759 A17 1.90844 0.00000 0.00000 0.00000 0.00000 1.90844 A18 1.92025 0.00000 0.00000 -0.00000 -0.00000 1.92025 A19 1.88301 0.00000 0.00000 0.00000 0.00000 1.88301 A20 1.91322 -0.00000 0.00000 0.00000 0.00000 1.91322 A21 1.83668 0.00000 0.00000 0.00000 0.00000 1.83668 A22 1.95111 -0.00000 0.00000 -0.00000 -0.00000 1.95111 A23 1.95709 0.00000 0.00000 0.00000 0.00000 1.95709 A24 1.93205 0.00000 0.00000 -0.00000 -0.00000 1.93205 A25 1.94124 -0.00000 0.00000 0.00000 0.00000 1.94124 A26 1.84783 0.00000 0.00000 -0.00000 -0.00000 1.84783 A27 2.09257 -0.00000 0.00000 -0.00000 -0.00000 2.09257 A28 2.12471 0.00000 0.00000 0.00000 0.00000 2.12471 A29 2.06449 0.00000 0.00000 0.00000 0.00000 2.06449 A30 2.07877 0.00000 0.00000 -0.00000 -0.00000 2.07877 A31 2.13463 -0.00000 0.00000 0.00000 0.00000 2.13463 A32 2.06800 -0.00000 0.00000 -0.00000 -0.00000 2.06800 A33 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 A34 2.09014 0.00000 0.00000 0.00000 0.00000 2.09014 A35 2.12551 0.00000 0.00000 0.00000 0.00000 2.12551 A36 2.06223 -0.00000 0.00000 0.00000 0.00000 2.06223 A37 2.07059 -0.00000 0.00000 0.00000 0.00000 2.07059 A38 2.14851 0.00000 0.00000 -0.00000 -0.00000 2.14851 A39 2.10451 -0.00000 0.00000 0.00000 0.00000 2.10451 A40 2.05822 -0.00000 0.00000 0.00000 0.00000 2.05822 A41 2.09790 0.00000 0.00000 0.00000 0.00000 2.09790 A42 2.12628 0.00000 0.00000 -0.00000 -0.00000 2.12628 A43 2.23152 -0.00000 0.00000 0.00000 0.00000 2.23152 A44 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 A45 2.00945 0.00000 0.00000 -0.00000 -0.00000 2.00945 A46 1.96576 0.00000 0.00000 0.00000 0.00000 1.96576 A47 2.19048 -0.00000 0.00000 0.00000 0.00000 2.19048 A48 2.12573 -0.00000 0.00000 -0.00000 -0.00000 2.12573 A49 1.94786 0.00000 0.00000 0.00000 0.00000 1.94786 A50 2.09933 -0.00000 0.00000 -0.00000 -0.00000 2.09933 A51 2.23596 -0.00000 0.00000 0.00000 0.00000 2.23596 A52 1.99805 -0.00000 0.00000 -0.00000 -0.00000 1.99805 A53 2.09594 0.00000 0.00000 -0.00000 -0.00000 2.09594 A54 2.18914 -0.00000 0.00000 0.00000 0.00000 2.18914 A55 2.12346 -0.00000 0.00000 0.00000 0.00000 2.12346 A56 2.08089 0.00000 0.00000 -0.00000 -0.00000 2.08089 A57 2.07884 -0.00000 0.00000 -0.00000 -0.00000 2.07884 A58 2.10604 -0.00000 0.00000 0.00000 0.00000 2.10604 A59 2.10773 -0.00000 0.00000 0.00000 0.00000 2.10773 A60 2.06940 0.00000 0.00000 -0.00000 -0.00000 2.06940 A61 2.09001 0.00000 0.00000 0.00000 0.00000 2.09001 A62 2.09986 -0.00000 0.00000 -0.00000 -0.00000 2.09985 A63 2.09332 0.00000 0.00000 0.00000 0.00000 2.09332 A64 2.09530 0.00000 0.00000 -0.00000 -0.00000 2.09530 A65 2.09279 -0.00000 0.00000 0.00000 0.00000 2.09279 A66 2.09509 -0.00000 0.00000 0.00000 0.00000 2.09509 A67 2.08961 0.00000 0.00000 0.00000 0.00000 2.08961 A68 2.09299 0.00000 0.00000 0.00000 0.00000 2.09299 A69 2.10059 -0.00000 0.00000 -0.00000 -0.00000 2.10059 A70 2.10656 -0.00000 0.00000 0.00000 0.00000 2.10656 A71 2.07776 -0.00000 0.00000 -0.00000 -0.00000 2.07776 A72 2.09887 0.00000 0.00000 -0.00000 -0.00000 2.09887 A73 3.14104 -0.00000 0.00000 -0.00000 -0.00000 3.14103 A74 3.14140 -0.00000 0.00000 0.00000 0.00000 3.14140 D1 -0.00587 0.00000 0.00000 0.00000 0.00000 -0.00587 D2 3.08322 0.00000 0.00000 0.00000 0.00000 3.08322 D3 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 D4 3.13367 -0.00000 0.00000 0.00000 0.00000 3.13368 D5 -2.88767 -0.00000 0.00000 0.00000 0.00000 -2.88767 D6 -0.78937 0.00000 0.00000 0.00000 0.00000 -0.78937 D7 1.28275 0.00000 0.00000 0.00000 0.00000 1.28275 D8 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D9 3.13691 0.00000 0.00000 0.00000 0.00000 3.13691 D10 -0.00479 0.00000 0.00000 -0.00000 -0.00000 -0.00479 D11 3.13760 0.00000 0.00000 0.00000 0.00000 3.13760 D12 -0.00371 -0.00000 0.00000 -0.00000 -0.00000 -0.00371 D13 -3.11301 0.00000 0.00000 0.00000 0.00000 -3.11300 D14 0.00070 0.00000 0.00000 -0.00000 -0.00000 0.00070 D15 -3.13381 -0.00000 0.00000 -0.00000 -0.00000 -3.13381 D16 0.00565 -0.00000 0.00000 0.00000 0.00000 0.00565 D17 -3.13670 -0.00000 0.00000 -0.00000 -0.00000 -3.13670 D18 3.11148 -0.00000 0.00000 -0.00000 -0.00000 3.11148 D19 -0.03087 -0.00000 0.00000 -0.00000 -0.00000 -0.03087 D20 1.78451 -0.00000 0.00000 0.00000 0.00000 1.78451 D21 -0.33169 -0.00000 0.00000 0.00000 0.00000 -0.33168 D22 -2.40829 0.00000 0.00000 0.00000 0.00000 -2.40829 D23 -1.31783 -0.00000 0.00000 0.00000 0.00000 -1.31783 D24 2.84917 -0.00000 0.00000 0.00000 0.00000 2.84917 D25 0.77256 0.00000 0.00000 0.00000 0.00000 0.77256 D26 0.01030 -0.00000 0.00000 -0.00000 -0.00000 0.01029 D27 -3.08101 -0.00000 0.00000 -0.00000 -0.00000 -3.08101 D28 -0.01049 0.00000 0.00000 0.00000 0.00000 -0.01048 D29 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14124 D30 1.13830 -0.00000 0.00000 0.00000 0.00000 1.13830 D31 -0.97254 0.00000 0.00000 0.00000 0.00000 -0.97254 D32 -3.02178 0.00000 0.00000 0.00000 0.00000 -3.02177 D33 -3.05331 -0.00000 0.00000 0.00000 0.00000 -3.05331 D34 1.11904 0.00000 0.00000 0.00000 0.00000 1.11904 D35 -0.93020 -0.00000 0.00000 0.00000 0.00000 -0.93020 D36 -0.96681 -0.00000 0.00000 0.00000 0.00000 -0.96681 D37 -3.07764 0.00000 0.00000 0.00000 0.00000 -3.07764 D38 1.15630 0.00000 0.00000 0.00000 0.00000 1.15631 D39 -0.04753 -0.00000 0.00000 0.00000 0.00000 -0.04753 D40 -3.13099 -0.00000 0.00000 -0.00000 -0.00000 -3.13099 D41 1.99401 0.00000 0.00000 0.00000 0.00000 1.99401 D42 -1.08944 0.00000 0.00000 0.00000 0.00000 -1.08944 D43 -2.18343 -0.00000 0.00000 0.00000 0.00000 -2.18343 D44 1.01629 -0.00000 0.00000 0.00000 0.00000 1.01629 D45 0.10671 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0.00000 -0.00000 -0.00000 -3.11027 D64 0.09458 -0.00000 0.00000 0.00000 0.00000 0.09459 D65 0.09164 0.00000 0.00000 0.00000 0.00000 0.09164 D66 -2.98669 0.00000 0.00000 0.00000 0.00000 -2.98669 D67 -0.04002 -0.00000 0.00000 -0.00000 -0.00000 -0.04002 D68 3.03529 -0.00000 0.00000 -0.00000 -0.00000 3.03529 D69 3.05567 0.00000 0.00000 -0.00000 -0.00000 3.05567 D70 -0.04259 0.00000 0.00000 -0.00000 -0.00000 -0.04259 D71 0.07943 -0.00000 0.00000 0.00000 0.00000 0.07943 D72 -3.11919 -0.00000 0.00000 0.00000 0.00000 -3.11918 D73 -3.07156 -0.00000 0.00000 -0.00000 -0.00000 -3.07156 D74 0.01300 -0.00000 0.00000 0.00000 0.00000 0.01301 D75 0.00590 0.00000 0.00000 -0.00000 -0.00000 0.00590 D76 3.13674 0.00000 0.00000 0.00000 0.00000 3.13674 D77 -3.12697 -0.00000 0.00000 -0.00001 -0.00001 -3.12698 D78 0.00386 -0.00000 0.00000 -0.00000 -0.00000 0.00386 D79 -3.07753 -0.00000 0.00000 -0.00005 -0.00005 -3.07757 D80 0.06397 -0.00000 0.00000 -0.00005 -0.00005 0.06392 D81 0.07539 -0.00000 0.00000 -0.00005 -0.00005 0.07534 D82 -3.06630 -0.00000 0.00000 -0.00005 -0.00005 -3.06635 D83 -3.13895 0.00000 0.00000 -0.00000 -0.00000 -3.13895 D84 0.00829 -0.00000 0.00000 -0.00000 -0.00000 0.00829 D85 0.00274 0.00000 0.00000 -0.00000 -0.00000 0.00274 D86 -3.13320 -0.00000 0.00000 -0.00001 -0.00001 -3.13321 D87 3.13923 0.00000 0.00000 0.00000 0.00000 3.13923 D88 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D89 -0.00245 0.00000 0.00000 0.00000 0.00000 -0.00245 D90 3.14026 -0.00000 0.00000 0.00000 0.00000 3.14026 D91 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13505 0.00000 0.00000 0.00000 0.00000 3.13505 D94 -0.00463 0.00000 0.00000 0.00000 0.00000 -0.00463 D95 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D96 3.14135 0.00000 0.00000 -0.00000 -0.00000 3.14135 D97 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D98 -0.00215 0.00000 0.00000 0.00000 0.00000 -0.00215 D99 0.00130 0.00000 0.00000 -0.00000 -0.00000 0.00130 D100 -3.14099 0.00000 0.00000 -0.00000 -0.00000 -3.14099 D101 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D102 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D103 0.00045 -0.00000 0.00000 -0.00000 -0.00000 0.00045 D104 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14091 D105 -3.14043 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D106 0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000193 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-3.488360D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188319 5.347828 7.722859 2 9 0 -0.344099 7.422890 1.453290 3 9 0 2.950003 10.166725 4.809990 4 8 0 2.719534 5.927453 5.037976 5 1 0 1.771475 5.742802 4.994545 6 7 0 5.179232 6.080587 1.628695 7 7 0 4.919254 8.144674 2.520668 8 7 0 4.750545 7.192490 3.465946 9 7 0 1.879737 7.719598 8.749509 10 7 0 -0.096612 9.160466 15.950377 11 6 0 5.173791 7.427125 1.441483 12 6 0 4.904923 5.972074 2.915318 13 6 0 4.413378 7.545213 4.822134 14 6 0 2.912832 7.320034 5.134175 15 6 0 2.012011 8.104085 4.118705 16 6 0 1.196085 7.402873 3.224932 17 6 0 0.435478 8.112350 2.306443 18 6 0 0.408430 9.509756 2.296067 19 6 0 1.248396 10.183497 3.158240 20 6 0 2.047282 9.496756 4.029117 21 6 0 2.560831 7.839702 6.471363 22 6 0 2.201601 7.117191 7.595874 23 6 0 1.753346 5.496160 9.349037 24 6 0 1.635894 6.839036 9.731223 25 6 0 1.266572 7.314691 11.074062 26 6 0 1.078553 6.427622 12.143042 27 6 0 0.727800 6.898029 13.398742 28 6 0 0.560136 8.274458 13.603994 29 6 0 0.748136 9.170791 12.542203 30 6 0 1.098296 8.689878 11.291067 31 6 0 0.197998 8.763487 14.898063 32 1 0 5.368837 7.893638 0.485285 33 1 0 4.809624 5.058645 3.484115 34 1 0 1.179781 6.320352 3.182982 35 1 0 -0.313683 10.013203 1.654325 36 1 0 2.573271 8.916984 6.600304 37 1 0 1.594812 4.613721 9.953843 38 1 0 1.209311 5.359451 12.007185 39 1 0 0.584599 6.206681 14.221892 40 1 0 0.618384 10.235449 12.703568 41 1 0 1.245185 9.375152 10.463896 42 1 0 4.669885 8.593173 4.962547 43 1 0 4.995836 6.929227 5.511916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072943 0.000000 3 F 5.682141 5.444922 0.000000 4 O 2.797634 4.946934 4.251649 0.000000 5 H 2.788093 4.454081 4.581930 0.966850 0.000000 6 N 6.827982 5.686803 5.637963 4.206752 4.801652 7 N 6.507161 5.418778 3.634231 4.011443 4.668787 8 N 5.299914 5.482633 3.727529 2.862971 3.648708 9 N 2.602791 7.633367 4.759592 4.206248 4.244903 10 N 9.351425 14.602943 11.593215 11.724485 11.627572 11 C 7.258939 5.517904 4.878265 4.605122 5.199707 12 C 5.557164 5.638673 5.000658 3.046899 3.767526 13 C 4.265395 5.830751 3.002322 2.352199 3.202821 14 C 3.334037 4.916004 2.865331 1.409220 1.951885 15 C 4.540701 3.622115 2.369006 2.466450 2.529943 16 C 5.043718 2.347612 3.636965 2.790142 2.493680 17 C 6.328712 1.345721 4.100126 4.177554 3.824335 18 C 7.066804 2.373096 3.634695 5.068744 4.830075 19 C 6.715870 3.614394 2.371503 4.879710 4.833778 20 C 5.556727 4.080994 1.368768 3.769568 3.885909 21 C 2.813262 5.813210 2.885593 2.395096 2.683481 22 C 1.773963 6.656228 4.197727 2.868200 2.973359 23 C 1.689869 8.393711 6.621866 4.439007 4.361509 24 C 2.561718 8.531438 6.084318 4.902227 4.863767 25 C 3.993586 9.755266 7.085664 6.361593 6.299705 26 C 4.683540 10.829833 8.441378 7.309237 7.214577 27 C 6.062333 12.004927 9.454587 8.649360 8.547183 28 C 6.767857 12.214026 9.307344 9.140465 9.055343 29 C 6.317851 11.278836 8.101064 8.409464 8.352573 30 C 5.008947 10.023354 6.900309 7.025707 6.984599 31 C 8.192170 13.522314 10.550442 10.565157 10.472823 32 H 8.305379 5.813456 5.451674 5.622426 6.156341 33 H 4.992176 6.022853 5.595410 2.745503 3.461188 34 H 4.751151 2.555315 4.536013 2.442583 1.991338 35 H 8.053127 2.598281 4.542404 6.110880 5.808725 36 H 3.761275 6.102059 2.215627 3.376323 3.646474 37 H 2.422489 9.160251 7.689709 5.211204 5.089270 38 H 4.394774 10.865337 8.828335 7.153550 7.045573 39 H 6.748849 12.859970 10.481459 9.432933 9.314923 40 H 7.152691 11.636392 8.231023 9.040739 8.996806 41 H 4.962068 9.355649 5.958158 6.595524 6.586710 42 H 4.930492 6.230930 2.336094 3.303880 4.065271 43 H 3.907844 6.725403 3.893523 2.531742 3.474447 6 7 8 9 10 6 N 0.000000 7 N 2.263551 0.000000 8 N 2.189885 1.352282 0.000000 9 N 8.017420 6.943905 6.036176 0.000000 10 N 15.570188 14.371772 13.536206 7.604903 0.000000 11 C 1.359502 1.320721 2.081500 8.021445 15.533499 12 C 1.320008 2.208199 1.347753 6.800248 14.321101 13 C 3.595791 2.431462 1.441298 4.676967 12.115562 14 C 4.354445 3.396495 2.485245 3.781214 11.376913 15 C 4.508435 3.317745 2.959167 4.648621 12.064439 16 C 4.490198 3.861120 3.568828 5.575720 12.911125 17 C 5.204864 4.489007 4.561841 6.614623 13.694473 18 C 5.913133 4.718201 5.058883 6.856845 13.668110 19 C 5.884289 4.247175 4.615827 6.142613 12.903271 20 C 5.219325 3.514508 3.596447 5.046629 12.117169 21 C 5.779442 4.611200 3.774422 2.380811 9.932679 22 C 6.748930 5.847997 4.853770 1.340659 8.902498 23 C 8.466518 7.978986 6.817000 2.306314 7.773492 24 C 8.875892 8.029773 7.005689 1.341122 6.860648 25 C 10.297907 9.337639 8.368777 2.437922 5.389211 26 C 11.291036 10.501873 9.453070 3.718489 4.831692 27 C 12.610213 11.724117 10.720523 4.859763 3.508435 28 C 13.021402 11.910452 11.023166 5.061150 2.592651 29 C 12.177383 10.903317 10.114910 4.215568 3.511317 30 C 10.808510 9.582112 8.764337 2.830479 4.833055 31 C 14.425213 13.261715 12.405120 6.459308 1.162649 32 H 2.151857 2.099506 3.123817 8.972263 16.451293 33 H 2.150246 3.234783 2.134740 6.587055 14.010845 34 H 4.297546 4.213130 3.686604 5.782219 13.141605 35 H 6.755608 5.623662 6.073286 7.772603 14.323107 36 H 6.289125 4.769018 4.187912 2.556131 9.726840 37 H 9.181931 8.875339 7.661691 3.343363 7.713120 38 H 11.135231 10.560073 9.426194 4.078261 5.630445 39 H 13.405788 12.627893 11.576583 5.823510 3.489492 40 H 12.677422 11.249901 10.567308 4.853359 3.494077 41 H 10.217224 8.837858 8.125445 2.466300 5.652254 42 H 4.205603 2.495218 2.051398 4.784260 11.990568 43 H 3.979100 3.229666 2.077370 4.562539 11.826788 11 12 13 14 15 11 C 0.000000 12 C 2.088457 0.000000 13 C 3.467127 2.520382 0.000000 14 C 4.331209 3.272422 1.549100 0.000000 15 C 4.197933 3.789796 2.563925 1.567608 0.000000 16 C 4.359291 3.987296 3.594758 2.568909 1.398665 17 C 4.865110 4.992740 4.740678 3.842020 2.402044 18 C 5.270325 5.754747 5.126407 4.372845 2.805244 19 C 5.094464 5.582588 4.443669 3.856694 2.414448 20 C 4.555686 4.672263 3.167933 2.590067 1.395995 21 C 5.683086 4.650619 2.497721 1.477170 2.430248 22 C 6.841527 5.525110 3.573345 2.570400 3.619476 23 C 8.829353 7.179949 5.636243 4.736664 5.850175 24 C 9.032295 7.608859 5.684387 4.795287 5.765602 25 C 10.395459 9.033566 7.003009 6.163802 7.039589 26 C 11.501884 9.999976 8.121931 7.299671 8.250567 27 C 12.768039 11.322894 9.357379 8.558944 9.445785 28 C 13.035737 11.765455 9.617710 8.842168 9.597274 29 C 12.076952 10.963010 8.699194 7.936630 8.584321 30 C 10.733988 9.593229 7.358473 6.563256 7.254020 31 C 14.409160 13.173204 10.989903 10.236571 10.950799 32 H 1.081662 3.132520 4.454498 5.288966 4.951193 33 H 3.148755 1.080261 2.851373 3.381479 4.183784 34 H 4.495540 3.750950 3.826650 2.794635 2.179423 35 H 6.070046 6.719723 6.202507 5.456457 3.889313 36 H 5.966223 5.261960 2.903384 2.194330 2.670984 37 H 9.653217 7.895745 6.547702 5.682474 6.812161 38 H 11.472856 9.833356 8.165082 7.347389 8.390796 39 H 13.634112 12.106149 10.237512 9.447053 10.378440 40 H 12.468879 11.504808 9.151849 8.429700 8.954595 41 H 10.031584 9.052936 6.724255 5.950671 6.516524 42 H 3.743191 3.334149 1.087995 2.176597 2.831179 43 H 4.104631 2.768885 1.092930 2.152747 3.496361 16 17 18 19 20 16 C 0.000000 17 C 1.387625 0.000000 18 C 2.433546 1.397706 0.000000 19 C 2.781916 2.382445 1.379424 0.000000 20 C 2.399083 2.735342 2.385260 1.366844 0.000000 21 C 3.548615 4.683804 4.985480 4.265284 2.995684 22 C 4.494197 5.664592 6.085046 5.477539 4.290442 23 C 6.438226 7.627539 8.225700 7.781522 6.662785 24 C 6.545469 7.628216 7.995058 7.385099 6.304500 25 C 7.849942 8.842969 9.088889 8.419657 7.416344 26 C 8.972046 10.000526 10.339803 9.739718 8.728905 27 C 10.197086 11.162397 11.410193 10.767229 9.812455 28 C 10.434991 11.299401 11.376212 10.641049 9.766467 29 C 9.494090 10.295088 10.257368 9.451699 8.617811 30 C 8.168751 9.027532 9.058595 8.270206 7.368008 31 C 11.794466 12.610680 12.625826 11.871950 11.049502 32 H 5.015812 5.263315 5.522355 5.419057 5.114828 33 H 4.315118 5.463074 6.371370 6.249212 5.255891 34 H 1.083455 2.129217 3.399102 3.863833 3.399712 35 H 3.400005 2.144701 1.089376 2.175051 3.388291 36 H 3.947444 4.863624 4.854315 3.899636 2.687713 37 H 7.294971 8.489239 9.166253 8.793330 7.690978 38 H 9.016857 10.113439 10.591140 10.078531 9.026020 39 H 11.078714 12.067797 12.376051 11.775402 10.810027 40 H 9.909680 10.613256 10.434883 9.566238 8.822330 41 H 7.502993 8.294235 8.211681 7.350242 6.485717 42 H 4.062439 5.021582 5.109818 4.182254 2.926739 43 H 4.460128 5.698394 6.168071 5.493029 4.181491 21 22 23 24 25 21 C 0.000000 22 C 1.384049 0.000000 23 C 3.798056 2.429456 0.000000 24 C 3.533203 2.226457 1.401135 0.000000 25 C 4.809946 3.607087 2.553374 1.471687 0.000000 26 C 6.029847 4.734288 3.021495 2.509335 1.401771 27 C 7.227401 5.991110 4.406483 3.778731 2.422400 28 C 7.420661 6.334918 5.219900 4.268026 2.796562 29 C 6.474006 5.549416 4.970883 3.758564 2.422668 30 C 5.107969 4.164743 3.794787 2.479464 1.402336 31 C 8.800319 7.748979 6.624668 5.698007 4.226564 32 H 6.612181 7.822705 9.868423 10.026685 11.370398 33 H 4.659936 5.286393 6.627938 7.229711 8.674691 34 H 3.876748 4.599204 6.247279 6.584568 7.953954 35 H 6.015879 7.072167 9.158869 8.894519 9.925252 36 H 1.085042 2.090109 4.464286 3.872879 4.928419 37 H 4.844359 3.492216 1.081491 2.236801 2.942427 38 H 6.214786 4.851181 2.716692 2.747935 2.167247 39 H 8.163513 6.880976 5.061178 4.655233 3.406113 40 H 6.953637 6.190206 5.916238 4.626638 3.406796 41 H 4.475360 3.773417 4.067889 2.668585 2.149013 42 H 2.700436 3.899405 6.110563 5.917970 7.111095 43 H 2.771056 3.490839 5.224071 5.394432 6.707716 26 27 28 29 30 26 C 0.000000 27 C 1.386035 0.000000 28 C 2.411211 1.401712 0.000000 29 C 2.791680 2.428892 1.402197 0.000000 30 C 2.417447 2.791108 2.410772 1.385363 0.000000 31 C 3.717766 2.451242 1.430002 2.453288 3.718383 32 H 12.508358 13.758191 13.977451 12.975025 11.646306 33 H 9.527435 10.878624 11.437288 10.744971 9.375943 34 H 8.961274 10.242058 10.620733 9.793178 8.447623 35 H 11.171746 12.195095 12.107081 10.971920 9.829124 36 H 6.257239 7.328076 7.315547 6.221069 4.922437 37 H 2.889525 4.223400 5.272111 5.308800 4.318536 38 H 1.084686 2.129673 3.386516 3.876240 3.408356 39 H 2.148120 1.084455 2.158262 3.410871 3.875549 40 H 3.876272 3.410808 2.158622 1.084606 2.148083 41 H 3.396355 3.875196 3.397210 2.146668 1.084153 42 H 8.315454 9.464826 9.574248 8.553651 7.267446 43 H 7.718066 8.967671 9.325599 8.514253 7.189527 31 32 33 34 35 31 C 0.000000 32 H 15.336961 0.000000 33 H 12.855783 4.164478 0.000000 34 H 12.007328 5.225034 3.854653 0.000000 35 H 13.312408 6.176588 7.358264 4.266659 0.000000 36 H 8.632397 6.801168 5.440468 4.512472 5.830859 37 H 6.604314 10.707694 7.238119 6.994955 10.083589 38 H 4.579016 12.509114 9.257184 8.876416 11.452451 39 H 2.672812 14.643398 11.596063 11.055527 13.162077 40 H 2.675669 13.316805 11.373834 10.309447 11.090713 41 H 4.597017 10.898260 8.947335 7.896062 8.969155 42 H 10.896846 4.585167 3.833820 4.529171 6.147908 43 H 10.699696 5.131884 2.765091 4.511866 7.251407 36 37 38 39 40 36 H 0.000000 37 H 5.542714 0.000000 38 H 6.614437 2.218319 0.000000 39 H 8.330015 4.666293 2.452140 0.000000 40 H 6.542916 6.333895 4.960796 4.305510 0.000000 41 H 4.111091 4.801418 4.302194 4.959648 2.479742 42 H 2.680092 7.085560 8.488784 10.398094 8.890170 43 H 3.317316 6.054688 7.680526 9.790033 9.045056 41 42 43 41 H 0.000000 42 H 6.527243 0.000000 43 H 6.676229 1.782348 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): 0.3150512 0.0583377 0.0552083 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 2801.3844987657 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-83015.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= 37192323. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 35. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 1716 222. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 35. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2532 830. Error on total polarization charges = 0.00821 SCF Done: E(RAPF) = -1753.54017657 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 0.000000426 0.000000001 0.000000042 2 9 -0.000001099 -0.000000431 0.000000536 3 9 -0.000000738 0.000000065 -0.000000205 4 8 -0.000000196 -0.000000022 -0.000000081 5 1 -0.000000147 -0.000000087 0.000000134 6 7 -0.000000919 0.000000220 -0.000000566 7 7 -0.000000985 0.000000234 -0.000000619 8 7 -0.000000677 0.000000213 -0.000000510 9 7 0.000000367 0.000000010 0.000000036 10 7 0.000001684 -0.000000054 0.000000448 11 6 -0.000001112 0.000000287 -0.000000612 12 6 -0.000000617 0.000000231 -0.000000559 13 6 -0.000000435 0.000000218 -0.000000452 14 6 -0.000000317 0.000000122 -0.000000183 15 6 -0.000000628 -0.000000111 0.000000063 16 6 -0.000000766 -0.000000194 0.000000183 17 6 -0.000001037 -0.000000359 0.000000325 18 6 -0.000001189 -0.000000301 0.000000339 19 6 -0.000001062 -0.000000249 0.000000167 20 6 -0.000000905 -0.000000061 -0.000000122 21 6 -0.000000131 0.000000004 -0.000000086 22 6 0.000000221 0.000000072 0.000000015 23 6 0.000000780 0.000000007 0.000000148 24 6 0.000000656 -0.000000005 0.000000148 25 6 0.000000905 -0.000000011 0.000000203 26 6 0.000001239 -0.000000021 0.000000241 27 6 0.000001445 -0.000000007 0.000000333 28 6 0.000001305 -0.000000030 0.000000330 29 6 0.000000963 -0.000000031 0.000000253 30 6 0.000000772 -0.000000024 0.000000192 31 6 0.000001520 -0.000000056 0.000000353 32 1 -0.000001373 0.000000238 -0.000000676 33 1 -0.000000403 0.000000250 -0.000000480 34 1 -0.000000619 -0.000000210 0.000000249 35 1 -0.000001399 -0.000000448 0.000000455 36 1 -0.000000227 0.000000048 -0.000000127 37 1 0.000001008 -0.000000002 0.000000196 38 1 0.000001347 0.000000012 0.000000255 39 1 0.000001701 -0.000000017 0.000000362 40 1 0.000000870 -0.000000054 0.000000251 41 1 0.000000508 -0.000000028 0.000000139 42 1 -0.000000522 0.000000261 -0.000000547 43 1 -0.000000215 0.000000318 -0.000000574 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001701 RMS 0.000000583 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 0.000000016 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 81 DE= 2.36D-11 DEPred=-3.49D-12 R=-6.78D+00 Trust test=-6.78D+00 RLast= 9.95D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 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 --- 0.00065 0.00323 0.00484 0.00551 0.00841 Eigenvalues --- 0.01197 0.01501 0.01531 0.01708 0.01786 Eigenvalues --- 0.01818 0.01879 0.01941 0.02026 0.02064 Eigenvalues --- 0.02064 0.02104 0.02127 0.02132 0.02169 Eigenvalues --- 0.02171 0.02181 0.02201 0.02207 0.02270 Eigenvalues --- 0.02297 0.02340 0.02454 0.02477 0.02496 Eigenvalues --- 0.02528 0.03936 0.04542 0.04880 0.05496 Eigenvalues --- 0.05805 0.06276 0.06523 0.07203 0.07350 Eigenvalues --- 0.07713 0.08346 0.09454 0.11921 0.12718 Eigenvalues --- 0.15048 0.15692 0.15852 0.15934 0.15959 Eigenvalues --- 0.15994 0.16004 0.16006 0.16028 0.16067 Eigenvalues --- 0.16193 0.16683 0.18804 0.20791 0.22034 Eigenvalues --- 0.22688 0.22963 0.23068 0.23345 0.23711 Eigenvalues --- 0.23917 0.24248 0.24378 0.24745 0.24976 Eigenvalues --- 0.25056 0.25123 0.25443 0.25824 0.26000 Eigenvalues --- 0.27355 0.28267 0.31713 0.33096 0.34314 Eigenvalues --- 0.34449 0.34658 0.34970 0.35217 0.35325 Eigenvalues --- 0.35357 0.35385 0.35444 0.35536 0.35736 Eigenvalues --- 0.35832 0.35923 0.36321 0.37123 0.39786 Eigenvalues --- 0.40339 0.40908 0.41399 0.41748 0.42378 Eigenvalues --- 0.43123 0.44032 0.44762 0.45542 0.45711 Eigenvalues --- 0.46230 0.46536 0.46776 0.47138 0.48481 Eigenvalues --- 0.49434 0.50009 0.51567 0.51974 0.52199 Eigenvalues --- 0.53340 0.54173 0.54651 0.55960 0.57017 Eigenvalues --- 0.59870 0.66067 1.26341 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-5.66622475D-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= 6.46121659D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004878 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35230 0.00000 0.00000 0.00000 0.00000 3.35230 R2 3.19339 0.00000 0.00000 -0.00000 -0.00000 3.19339 R3 2.54305 -0.00000 0.00000 -0.00000 -0.00000 2.54305 R4 2.58660 0.00000 0.00000 0.00000 0.00000 2.58660 R5 1.82708 -0.00000 0.00000 0.00000 0.00000 1.82708 R6 2.66304 0.00000 0.00000 0.00000 0.00000 2.66304 R7 2.56909 0.00000 0.00000 0.00000 0.00000 2.56909 R8 2.49445 -0.00000 0.00000 -0.00000 -0.00000 2.49445 R9 2.55544 0.00000 0.00000 0.00000 0.00000 2.55544 R10 2.49580 -0.00000 0.00000 -0.00000 -0.00000 2.49580 R11 2.54688 0.00000 0.00000 0.00000 0.00000 2.54688 R12 2.72366 0.00000 0.00000 -0.00000 -0.00000 2.72366 R13 2.53348 -0.00000 0.00000 0.00000 0.00000 2.53348 R14 2.53435 0.00000 0.00000 -0.00000 -0.00000 2.53435 R15 2.19709 0.00000 0.00000 0.00000 0.00000 2.19709 R16 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 R17 2.04140 0.00000 0.00000 0.00000 0.00000 2.04140 R18 2.92738 -0.00000 0.00000 0.00000 0.00000 2.92738 R19 2.05601 -0.00000 0.00000 0.00000 0.00000 2.05601 R20 2.06534 -0.00000 0.00000 -0.00000 -0.00000 2.06534 R21 2.96235 0.00000 0.00000 -0.00000 -0.00000 2.96235 R22 2.79145 0.00000 0.00000 0.00000 0.00000 2.79145 R23 2.64309 0.00000 0.00000 -0.00000 -0.00000 2.64309 R24 2.63805 0.00000 0.00000 0.00000 0.00000 2.63805 R25 2.62223 -0.00000 0.00000 0.00000 0.00000 2.62223 R26 2.04743 -0.00000 0.00000 -0.00000 -0.00000 2.04743 R27 2.64128 0.00000 0.00000 -0.00000 -0.00000 2.64128 R28 2.60673 -0.00000 0.00000 0.00000 0.00000 2.60673 R29 2.05862 -0.00000 0.00000 -0.00000 -0.00000 2.05862 R30 2.58296 -0.00000 0.00000 -0.00000 -0.00000 2.58296 R31 2.61547 0.00000 0.00000 -0.00000 -0.00000 2.61547 R32 2.05043 0.00000 0.00000 0.00000 0.00000 2.05043 R33 2.64776 0.00000 0.00000 -0.00000 -0.00000 2.64776 R34 2.04372 0.00000 0.00000 0.00000 0.00000 2.04372 R35 2.78109 -0.00000 0.00000 -0.00000 -0.00000 2.78109 R36 2.64896 -0.00000 0.00000 -0.00000 -0.00000 2.64896 R37 2.65003 -0.00000 0.00000 -0.00000 -0.00000 2.65003 R38 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R39 2.04976 -0.00000 0.00000 0.00000 0.00000 2.04976 R40 2.64885 0.00000 0.00000 0.00000 0.00000 2.64885 R41 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 R42 2.64977 0.00000 0.00000 0.00000 0.00000 2.64977 R43 2.70231 -0.00000 0.00000 0.00000 0.00000 2.70231 R44 2.61796 0.00000 0.00000 0.00000 0.00000 2.61796 R45 2.04961 -0.00000 0.00000 0.00000 0.00000 2.04961 R46 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 A1 1.55406 0.00000 0.00000 -0.00000 -0.00000 1.55406 A2 1.90318 -0.00000 0.00000 -0.00000 -0.00000 1.90318 A3 1.78730 0.00000 0.00000 0.00000 0.00000 1.78730 A4 1.78511 0.00000 0.00000 0.00000 0.00000 1.78511 A5 1.91530 -0.00000 0.00000 -0.00000 -0.00000 1.91530 A6 2.11135 0.00000 0.00000 0.00000 0.00000 2.11135 A7 2.25599 -0.00000 0.00000 0.00000 0.00000 2.25599 A8 1.95899 0.00000 0.00000 -0.00000 -0.00000 1.95899 A9 2.01127 -0.00000 0.00000 -0.00000 -0.00000 2.01127 A10 2.15100 -0.00000 0.00000 -0.00000 -0.00000 2.15100 A11 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 A12 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92579 A13 2.21563 0.00000 0.00000 0.00000 0.00000 2.21563 A14 2.14177 -0.00000 0.00000 -0.00000 -0.00000 2.14177 A15 1.96121 -0.00000 0.00000 0.00000 0.00000 1.96121 A16 1.87759 0.00000 0.00000 0.00000 0.00000 1.87759 A17 1.90844 -0.00000 0.00000 -0.00000 -0.00000 1.90844 A18 1.92025 0.00000 0.00000 -0.00000 -0.00000 1.92025 A19 1.88301 -0.00000 0.00000 -0.00000 -0.00000 1.88301 A20 1.91322 -0.00000 0.00000 -0.00000 -0.00000 1.91322 A21 1.83668 -0.00000 0.00000 -0.00000 -0.00000 1.83668 A22 1.95111 0.00000 0.00000 0.00000 0.00000 1.95111 A23 1.95709 -0.00000 0.00000 -0.00000 -0.00000 1.95709 A24 1.93205 0.00000 0.00000 -0.00000 -0.00000 1.93205 A25 1.94124 0.00000 0.00000 -0.00000 -0.00000 1.94124 A26 1.84783 -0.00000 0.00000 0.00000 0.00000 1.84783 A27 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A28 2.12471 -0.00000 0.00000 0.00000 0.00000 2.12471 A29 2.06449 -0.00000 0.00000 -0.00000 -0.00000 2.06449 A30 2.07877 -0.00000 0.00000 0.00000 0.00000 2.07877 A31 2.13463 -0.00000 0.00000 -0.00000 -0.00000 2.13463 A32 2.06800 0.00000 0.00000 0.00000 0.00000 2.06800 A33 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 A34 2.09014 -0.00000 0.00000 -0.00000 -0.00000 2.09014 A35 2.12551 -0.00000 0.00000 0.00000 0.00000 2.12551 A36 2.06223 0.00000 0.00000 -0.00000 -0.00000 2.06223 A37 2.07059 -0.00000 0.00000 -0.00000 -0.00000 2.07059 A38 2.14851 0.00000 0.00000 0.00000 0.00000 2.14851 A39 2.10451 0.00000 0.00000 0.00000 0.00000 2.10451 A40 2.05822 -0.00000 0.00000 -0.00000 -0.00000 2.05822 A41 2.09790 -0.00000 0.00000 -0.00000 -0.00000 2.09790 A42 2.12628 0.00000 0.00000 0.00000 0.00000 2.12628 A43 2.23152 0.00000 0.00000 -0.00000 -0.00000 2.23152 A44 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 A45 2.00945 0.00000 0.00000 0.00000 0.00000 2.00945 A46 1.96576 -0.00000 0.00000 0.00000 0.00000 1.96576 A47 2.19048 -0.00000 0.00000 -0.00000 -0.00000 2.19048 A48 2.12573 0.00000 0.00000 0.00000 0.00000 2.12573 A49 1.94786 -0.00000 0.00000 -0.00000 -0.00000 1.94786 A50 2.09933 0.00000 0.00000 0.00000 0.00000 2.09933 A51 2.23596 0.00000 0.00000 -0.00000 -0.00000 2.23596 A52 1.99805 -0.00000 0.00000 0.00000 0.00000 1.99805 A53 2.09594 -0.00000 0.00000 0.00000 0.00000 2.09594 A54 2.18914 0.00000 0.00000 -0.00000 -0.00000 2.18914 A55 2.12346 0.00000 0.00000 -0.00000 -0.00000 2.12346 A56 2.08089 -0.00000 0.00000 0.00000 0.00000 2.08089 A57 2.07884 0.00000 0.00000 0.00000 0.00000 2.07884 A58 2.10604 -0.00000 0.00000 -0.00000 -0.00000 2.10604 A59 2.10773 0.00000 0.00000 -0.00000 -0.00000 2.10773 A60 2.06940 0.00000 0.00000 0.00000 0.00000 2.06940 A61 2.09001 0.00000 0.00000 -0.00000 -0.00000 2.09001 A62 2.09985 -0.00000 0.00000 0.00000 0.00000 2.09986 A63 2.09332 0.00000 0.00000 0.00000 0.00000 2.09332 A64 2.09530 -0.00000 0.00000 0.00000 0.00000 2.09530 A65 2.09279 -0.00000 0.00000 -0.00000 -0.00000 2.09279 A66 2.09509 0.00000 0.00000 -0.00000 -0.00000 2.09509 A67 2.08961 -0.00000 0.00000 -0.00000 -0.00000 2.08961 A68 2.09299 0.00000 0.00000 0.00000 0.00000 2.09299 A69 2.10059 -0.00000 0.00000 0.00000 0.00000 2.10059 A70 2.10656 0.00000 0.00000 -0.00000 -0.00000 2.10656 A71 2.07776 -0.00000 0.00000 0.00000 0.00000 2.07776 A72 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A73 3.14103 -0.00000 0.00000 0.00000 0.00000 3.14104 A74 3.14140 0.00000 0.00000 -0.00000 -0.00000 3.14140 D1 -0.00587 -0.00000 0.00000 -0.00000 -0.00000 -0.00587 D2 3.08322 -0.00000 0.00000 -0.00000 -0.00000 3.08322 D3 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D4 3.13368 0.00000 0.00000 -0.00001 -0.00001 3.13367 D5 -2.88767 -0.00000 0.00000 -0.00000 -0.00000 -2.88767 D6 -0.78937 0.00000 0.00000 -0.00000 -0.00000 -0.78937 D7 1.28275 -0.00000 0.00000 -0.00000 -0.00000 1.28275 D8 0.00254 -0.00000 0.00000 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0.01030 D27 -3.08101 0.00000 0.00000 0.00000 0.00000 -3.08101 D28 -0.01048 -0.00000 0.00000 -0.00000 -0.00000 -0.01049 D29 3.14124 -0.00000 0.00000 0.00000 0.00000 3.14124 D30 1.13830 0.00000 0.00000 -0.00000 -0.00000 1.13830 D31 -0.97254 -0.00000 0.00000 -0.00000 -0.00000 -0.97254 D32 -3.02177 -0.00000 0.00000 -0.00000 -0.00000 -3.02178 D33 -3.05331 0.00000 0.00000 -0.00000 -0.00000 -3.05331 D34 1.11904 -0.00000 0.00000 -0.00000 -0.00000 1.11904 D35 -0.93020 -0.00000 0.00000 -0.00000 -0.00000 -0.93020 D36 -0.96681 0.00000 0.00000 -0.00000 -0.00000 -0.96681 D37 -3.07764 -0.00000 0.00000 -0.00000 -0.00000 -3.07764 D38 1.15631 -0.00000 0.00000 -0.00000 -0.00000 1.15630 D39 -0.04753 0.00000 0.00000 -0.00000 -0.00000 -0.04753 D40 -3.13099 0.00000 0.00000 -0.00000 -0.00000 -3.13099 D41 1.99401 -0.00000 0.00000 -0.00000 -0.00000 1.99401 D42 -1.08944 0.00000 0.00000 -0.00000 -0.00000 -1.08945 D43 -2.18343 0.00000 0.00000 -0.00000 -0.00000 -2.18343 D44 1.01629 0.00000 0.00000 -0.00000 -0.00000 1.01629 D45 0.10671 0.00000 0.00000 0.00001 0.00001 0.10671 D46 -3.02533 0.00000 0.00000 0.00000 0.00000 -3.02533 D47 -1.94464 0.00000 0.00000 0.00001 0.00001 -1.94464 D48 1.20650 0.00000 0.00000 0.00000 0.00000 1.20651 D49 2.23879 0.00000 0.00000 0.00001 0.00001 2.23880 D50 -0.89325 0.00000 0.00000 0.00000 0.00000 -0.89324 D51 -3.10837 0.00000 0.00000 0.00000 0.00000 -3.10837 D52 -0.03198 0.00000 0.00000 0.00000 0.00000 -0.03198 D53 -0.02292 0.00000 0.00000 0.00000 0.00000 -0.02292 D54 3.05347 0.00000 0.00000 0.00000 0.00000 3.05347 D55 0.05954 -0.00000 0.00000 -0.00000 -0.00000 0.05954 D56 -3.12445 0.00000 0.00000 -0.00000 -0.00000 -3.12445 D57 -3.02482 -0.00000 0.00000 -0.00000 -0.00000 -3.02482 D58 0.07438 0.00000 0.00000 -0.00000 -0.00000 0.07438 D59 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D60 -0.05974 -0.00000 0.00000 0.00000 0.00000 -0.05974 D61 0.06246 -0.00000 0.00000 -0.00000 -0.00000 0.06246 D62 -3.13865 -0.00000 0.00000 0.00000 0.00000 -3.13865 D63 -3.11027 0.00000 0.00000 -0.00000 -0.00000 -3.11027 D64 0.09459 0.00000 0.00000 -0.00000 -0.00000 0.09458 D65 0.09164 0.00000 0.00000 -0.00000 -0.00000 0.09164 D66 -2.98669 0.00000 0.00000 -0.00000 -0.00000 -2.98669 D67 -0.04002 -0.00000 0.00000 0.00000 0.00000 -0.04002 D68 3.03529 -0.00000 0.00000 0.00000 0.00000 3.03529 D69 3.05567 0.00000 0.00000 0.00000 0.00000 3.05567 D70 -0.04259 -0.00000 0.00000 0.00000 0.00000 -0.04259 D71 0.07943 0.00000 0.00000 -0.00000 -0.00000 0.07943 D72 -3.11918 0.00000 0.00000 -0.00001 -0.00001 -3.11919 D73 -3.07156 0.00000 0.00000 -0.00000 -0.00000 -3.07156 D74 0.01301 0.00000 0.00000 -0.00000 -0.00000 0.01300 D75 0.00590 -0.00000 0.00000 0.00000 0.00000 0.00590 D76 3.13674 -0.00000 0.00000 -0.00000 -0.00000 3.13673 D77 -3.12698 -0.00000 0.00000 0.00001 0.00001 -3.12697 D78 0.00386 0.00000 0.00000 0.00001 0.00001 0.00386 D79 -3.07757 0.00000 0.00000 0.00007 0.00007 -3.07750 D80 0.06392 0.00000 0.00000 0.00007 0.00007 0.06400 D81 0.07534 0.00000 0.00000 0.00008 0.00008 0.07541 D82 -3.06635 0.00000 0.00000 0.00008 0.00008 -3.06628 D83 -3.13895 -0.00000 0.00000 0.00000 0.00000 -3.13895 D84 0.00829 0.00000 0.00000 0.00001 0.00001 0.00830 D85 0.00274 -0.00000 0.00000 0.00000 0.00000 0.00274 D86 -3.13321 0.00000 0.00000 0.00001 0.00001 -3.13320 D87 3.13923 -0.00000 0.00000 -0.00000 -0.00000 3.13923 D88 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00124 D89 -0.00245 -0.00000 0.00000 -0.00000 -0.00000 -0.00245 D90 3.14026 0.00000 0.00000 -0.00000 -0.00000 3.14026 D91 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00102 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13505 -0.00000 0.00000 -0.00001 -0.00001 3.13504 D94 -0.00463 -0.00000 0.00000 -0.00000 -0.00000 -0.00463 D95 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D96 3.14135 -0.00000 0.00000 0.00000 0.00000 3.14135 D97 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D98 -0.00215 -0.00000 0.00000 -0.00000 -0.00000 -0.00215 D99 0.00130 -0.00000 0.00000 0.00000 0.00000 0.00130 D100 -3.14099 -0.00000 0.00000 0.00000 0.00000 -3.14099 D101 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D102 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D103 0.00045 0.00000 0.00000 0.00000 0.00000 0.00045 D104 3.14091 -0.00000 0.00000 0.00000 0.00000 3.14092 D105 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14043 D106 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000299 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-8.416357D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188294 5.347830 7.722854 2 9 0 -0.344089 7.422928 1.453270 3 9 0 2.950021 10.166725 4.809994 4 8 0 2.719510 5.927455 5.037971 5 1 0 1.771448 5.742813 4.994539 6 7 0 5.179228 6.080563 1.628705 7 7 0 4.919264 8.144653 2.520676 8 7 0 4.750541 7.192472 3.465954 9 7 0 1.879729 7.719600 8.749509 10 7 0 -0.096599 9.160457 15.950385 11 6 0 5.173801 7.427102 1.441493 12 6 0 4.904912 5.972054 2.915327 13 6 0 4.413370 7.545198 4.822140 14 6 0 2.912821 7.320034 5.134173 15 6 0 2.012013 8.104095 4.118700 16 6 0 1.196085 7.402893 3.224921 17 6 0 0.435490 8.112379 2.306429 18 6 0 0.408457 9.509786 2.296054 19 6 0 1.248424 10.183517 3.158233 20 6 0 2.047298 9.496766 4.029115 21 6 0 2.560820 7.839703 6.471362 22 6 0 2.201586 7.117192 7.595871 23 6 0 1.753328 5.496162 9.349033 24 6 0 1.635887 6.839038 9.731222 25 6 0 1.266570 7.314692 11.074063 26 6 0 1.078639 6.427627 12.143062 27 6 0 0.727889 6.898032 13.398764 28 6 0 0.560142 8.274453 13.603999 29 6 0 0.748056 9.170781 12.542189 30 6 0 1.098213 8.689871 11.291051 31 6 0 0.198008 8.763480 14.898069 32 1 0 5.368857 7.893612 0.485296 33 1 0 4.809601 5.058626 3.484124 34 1 0 1.179771 6.320373 3.182970 35 1 0 -0.313646 10.013241 1.654308 36 1 0 2.573267 8.916985 6.600304 37 1 0 1.594784 4.613723 9.953838 38 1 0 1.209469 5.359463 12.007219 39 1 0 0.584758 6.206688 14.221929 40 1 0 0.618240 10.235433 12.703539 41 1 0 1.245037 9.375141 10.463865 42 1 0 4.669888 8.593155 4.962555 43 1 0 4.995819 6.929206 5.511925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072954 0.000000 3 F 5.682141 5.444922 0.000000 4 O 2.797633 4.946934 4.251649 0.000000 5 H 2.788095 4.454084 4.581930 0.966850 0.000000 6 N 6.827975 5.686805 5.637967 4.206751 4.801654 7 N 6.507156 5.418775 3.634235 4.011442 4.668788 8 N 5.299907 5.482633 3.727532 2.862970 3.648709 9 N 2.602792 7.633379 4.759593 4.206248 4.244903 10 N 9.351423 14.602965 11.593221 11.724484 11.627572 11 C 7.258933 5.517903 4.878270 4.605121 5.199708 12 C 5.557156 5.638674 5.000662 3.046898 3.767528 13 C 4.265388 5.830750 3.002323 2.352199 3.202822 14 C 3.334036 4.916004 2.865331 1.409220 1.951885 15 C 4.540705 3.622115 2.369006 2.466450 2.529944 16 C 5.043725 2.347612 3.636965 2.790142 2.493683 17 C 6.328721 1.345721 4.100126 4.177555 3.824338 18 C 7.066813 2.373096 3.634695 5.068744 4.830077 19 C 6.715876 3.614394 2.371503 4.879710 4.833779 20 C 5.556731 4.080994 1.368768 3.769568 3.885910 21 C 2.813262 5.813212 2.885593 2.395096 2.683479 22 C 1.773963 6.656236 4.197727 2.868200 2.973359 23 C 1.689869 8.393727 6.621866 4.439006 4.361512 24 C 2.561718 8.531454 6.084319 4.902226 4.863769 25 C 3.993585 9.755285 7.085666 6.361592 6.299707 26 C 4.683539 10.829886 8.441375 7.309237 7.214592 27 C 6.062332 12.004977 9.454586 8.649360 8.547195 28 C 6.767855 12.214046 9.307349 9.140464 9.055344 29 C 6.317850 11.278824 8.101074 8.409463 8.352563 30 C 5.008946 10.023338 6.900318 7.025706 6.984587 31 C 8.192168 13.522336 10.550447 10.565157 10.472824 32 H 8.305374 5.813455 5.451680 5.622425 6.156343 33 H 4.992166 6.022857 5.595412 2.745503 3.461190 34 H 4.751158 2.555315 4.536013 2.442583 1.991342 35 H 8.053137 2.598281 4.542404 6.110881 5.808728 36 H 3.761275 6.102059 2.215627 3.376323 3.646472 37 H 2.422490 9.160269 7.689710 5.211204 5.089273 38 H 4.394772 10.865416 8.828326 7.153548 7.045598 39 H 6.748848 12.860041 10.481455 9.432933 9.314942 40 H 7.152689 11.636358 8.231038 9.040738 8.996789 41 H 4.962067 9.355601 5.958174 6.595523 6.586686 42 H 4.930487 6.230928 2.336094 3.303880 4.065271 43 H 3.907832 6.725403 3.893523 2.531742 3.474447 6 7 8 9 10 6 N 0.000000 7 N 2.263551 0.000000 8 N 2.189885 1.352283 0.000000 9 N 8.017417 6.943903 6.036172 0.000000 10 N 15.570183 14.371771 13.536201 7.604904 0.000000 11 C 1.359502 1.320721 2.081500 8.021443 15.533498 12 C 1.320008 2.208199 1.347753 6.800244 14.321094 13 C 3.595791 2.431462 1.441298 4.676963 12.115557 14 C 4.354446 3.396495 2.485245 3.781214 11.376915 15 C 4.508438 3.317746 2.959168 4.648626 12.064448 16 C 4.490199 3.861118 3.568828 5.575728 12.911138 17 C 5.204867 4.489006 4.561841 6.614633 13.694492 18 C 5.913136 4.718201 5.058884 6.856856 13.668133 19 C 5.884293 4.247177 4.615828 6.142621 12.903290 20 C 5.219329 3.514510 3.596449 5.046634 12.117181 21 C 5.779442 4.611200 3.774422 2.380812 9.932681 22 C 6.748927 5.847995 4.853767 1.340659 8.902499 23 C 8.466509 7.978980 6.816992 2.306314 7.773489 24 C 8.875885 8.029768 7.005681 1.341122 6.860647 25 C 10.297900 9.337635 8.368770 2.437923 5.389211 26 C 11.291013 10.501852 9.453045 3.718487 4.831692 27 C 12.610193 11.724099 10.720501 4.859762 3.508435 28 C 13.021396 11.910450 11.023161 5.061151 2.592651 29 C 12.177391 10.903331 10.114921 4.215570 3.511317 30 C 10.808519 9.582127 8.764351 2.830482 4.833055 31 C 14.425208 13.261714 12.405115 6.459309 1.162649 32 H 2.151857 2.099506 3.123817 8.972262 16.451294 33 H 2.150246 3.234783 2.134740 6.587048 14.010834 34 H 4.297547 4.213128 3.686603 5.782226 13.141616 35 H 6.755611 5.623661 6.073286 7.772616 14.323134 36 H 6.289127 4.769021 4.187913 2.556131 9.726843 37 H 9.181922 8.875333 7.661683 3.343363 7.713114 38 H 11.135193 10.560036 9.426151 4.078256 5.630446 39 H 13.405758 12.627865 11.576551 5.823508 3.489492 40 H 12.677441 11.249928 10.567332 4.853363 3.494077 41 H 10.217247 8.837889 8.125476 2.466306 5.652254 42 H 4.205603 2.495218 2.051398 4.784256 11.990565 43 H 3.979099 3.229666 2.077370 4.562530 11.826776 11 12 13 14 15 11 C 0.000000 12 C 2.088457 0.000000 13 C 3.467127 2.520382 0.000000 14 C 4.331210 3.272423 1.549100 0.000000 15 C 4.197935 3.789798 2.563925 1.567608 0.000000 16 C 4.359291 3.987298 3.594758 2.568909 1.398665 17 C 4.865111 4.992742 4.740678 3.842020 2.402044 18 C 5.270327 5.754750 5.126406 4.372845 2.805244 19 C 5.094467 5.582591 4.443669 3.856694 2.414448 20 C 4.555690 4.672266 3.167934 2.590067 1.395995 21 C 5.683087 4.650619 2.497721 1.477170 2.430249 22 C 6.841525 5.525106 3.573341 2.570400 3.619480 23 C 8.829346 7.179939 5.636235 4.736663 5.850181 24 C 9.032289 7.608850 5.684379 4.795287 5.765609 25 C 10.395455 9.033558 7.003001 6.163802 7.039596 26 C 11.501864 9.999950 8.121903 7.299667 8.250583 27 C 12.768021 11.322870 9.357355 8.558941 9.445801 28 C 13.035735 11.765447 9.617704 8.842169 9.597283 29 C 12.076964 10.963018 8.699207 7.936634 8.584321 30 C 10.734001 9.593238 7.358489 6.563261 7.254018 31 C 14.409158 13.173196 10.989898 10.236572 10.950808 32 H 1.081662 3.132520 4.454498 5.288966 4.951194 33 H 3.148755 1.080261 2.851372 3.381480 4.183786 34 H 4.495538 3.750951 3.826649 2.794635 2.179423 35 H 6.070048 6.719725 6.202506 5.456457 3.889313 36 H 5.966226 5.261961 2.903386 2.194331 2.670984 37 H 9.653211 7.895736 6.547695 5.682474 6.812167 38 H 11.472821 9.833314 8.165034 7.347381 8.390817 39 H 13.634085 12.106115 10.237477 9.447048 10.378461 40 H 12.468903 11.504827 9.151877 8.429707 8.954590 41 H 10.031611 9.052961 6.724291 5.950679 6.516512 42 H 3.743191 3.334149 1.087995 2.176597 2.831179 43 H 4.104630 2.768885 1.092930 2.152747 3.496361 16 17 18 19 20 16 C 0.000000 17 C 1.387625 0.000000 18 C 2.433546 1.397706 0.000000 19 C 2.781916 2.382444 1.379424 0.000000 20 C 2.399083 2.735342 2.385260 1.366844 0.000000 21 C 3.548617 4.683806 4.985482 4.265286 2.995685 22 C 4.494203 5.664599 6.085053 5.477545 4.290446 23 C 6.438237 7.627553 8.225714 7.781532 6.662791 24 C 6.545480 7.628230 7.995073 7.385110 6.304507 25 C 7.849954 8.842986 9.088907 8.419670 7.416352 26 C 8.972078 10.000569 10.339845 9.739748 8.728921 27 C 10.197116 11.162439 11.410235 10.767258 9.812471 28 C 10.435003 11.299420 11.376232 10.641066 9.766478 29 C 9.494084 10.295080 10.257364 9.451700 8.617815 30 C 8.168742 9.027520 9.058586 8.270204 7.368009 31 C 11.794479 12.610699 12.625848 11.871968 11.049514 32 H 5.015812 5.263315 5.522357 5.419060 5.114831 33 H 4.315121 5.463077 6.371373 6.249215 5.255893 34 H 1.083455 2.129217 3.399102 3.863833 3.399712 35 H 3.400005 2.144701 1.089376 2.175051 3.388291 36 H 3.947444 4.863624 4.854315 3.899636 2.687713 37 H 7.294982 8.489254 9.166267 8.793340 7.690984 38 H 9.016903 10.113502 10.591200 10.078570 9.026039 39 H 11.078756 12.067853 12.376107 11.775440 10.810047 40 H 9.909662 10.613230 10.434861 9.566227 8.822329 41 H 7.502964 8.294196 8.211645 7.350220 6.485709 42 H 4.062438 5.021581 5.109817 4.182253 2.926739 43 H 4.460128 5.698394 6.168071 5.493029 4.181490 21 22 23 24 25 21 C 0.000000 22 C 1.384049 0.000000 23 C 3.798056 2.429456 0.000000 24 C 3.533203 2.226457 1.401135 0.000000 25 C 4.809946 3.607087 2.553373 1.471687 0.000000 26 C 6.029843 4.734285 3.021495 2.509334 1.401771 27 C 7.227399 5.991109 4.406482 3.778731 2.422399 28 C 7.420662 6.334918 5.219897 4.268025 2.796562 29 C 6.474011 5.549418 4.970879 3.758564 2.422668 30 C 5.107975 4.164745 3.794784 2.479463 1.402336 31 C 8.800321 7.748980 6.624665 5.698007 4.226563 32 H 6.612182 7.822704 9.868417 10.026681 11.370395 33 H 4.659935 5.286388 6.627926 7.229700 8.674680 34 H 3.876749 4.599209 6.247290 6.584578 7.953965 35 H 6.015881 7.072175 9.158886 8.894537 9.925273 36 H 1.085042 2.090109 4.464286 3.872879 4.928420 37 H 4.844360 3.492217 1.081491 2.236800 2.942424 38 H 6.214778 4.851175 2.716693 2.747933 2.167247 39 H 8.163508 6.880974 5.061178 4.655233 3.406113 40 H 6.953645 6.190209 5.916235 4.626638 3.406796 41 H 4.475370 3.773421 4.067885 2.668585 2.149013 42 H 2.700436 3.899402 6.110555 5.917962 7.111088 43 H 2.771054 3.490831 5.224056 5.394417 6.707702 26 27 28 29 30 26 C 0.000000 27 C 1.386035 0.000000 28 C 2.411211 1.401712 0.000000 29 C 2.791681 2.428892 1.402197 0.000000 30 C 2.417447 2.791108 2.410772 1.385363 0.000000 31 C 3.717766 2.451242 1.430002 2.453287 3.718383 32 H 12.508341 13.758176 13.977451 12.975038 11.646319 33 H 9.527405 10.878597 11.437277 10.744976 9.375950 34 H 8.961305 10.242087 10.620744 9.793170 8.447612 35 H 11.171797 12.195146 12.107105 10.971914 9.829113 36 H 6.257235 7.328073 7.315549 6.221077 4.922446 37 H 2.889525 4.223397 5.272105 5.308793 4.318530 38 H 1.084686 2.129673 3.386516 3.876240 3.408356 39 H 2.148121 1.084455 2.158262 3.410871 3.875549 40 H 3.876273 3.410808 2.158622 1.084606 2.148084 41 H 3.396355 3.875196 3.397210 2.146668 1.084153 42 H 8.315424 9.464800 9.574243 8.553670 7.267467 43 H 7.718022 8.967632 9.325587 8.514268 7.189545 31 32 33 34 35 31 C 0.000000 32 H 15.336961 0.000000 33 H 12.855772 4.164478 0.000000 34 H 12.007339 5.225033 3.854655 0.000000 35 H 13.312434 6.176589 7.358267 4.266659 0.000000 36 H 8.632400 6.801171 5.440469 4.512471 5.830859 37 H 6.604308 10.707688 7.238107 6.994966 10.083606 38 H 4.579017 12.509082 9.257138 8.876464 11.452524 39 H 2.672812 14.643374 11.596026 11.055569 13.162146 40 H 2.675669 13.316830 11.373850 10.309426 11.090685 41 H 4.597017 10.898286 8.947357 7.896031 8.969111 42 H 10.896842 4.585167 3.833820 4.529170 6.147907 43 H 10.699684 5.131884 2.765091 4.511866 7.251407 36 37 38 39 40 36 H 0.000000 37 H 5.542715 0.000000 38 H 6.614427 2.218326 0.000000 39 H 8.330009 4.666293 2.452141 0.000000 40 H 6.542929 6.333887 4.960796 4.305510 0.000000 41 H 4.111108 4.801411 4.302194 4.959648 2.479742 42 H 2.680095 7.085553 8.488731 10.398054 8.890207 43 H 3.317317 6.054675 7.680454 9.789978 9.045090 41 42 43 41 H 0.000000 42 H 6.527290 0.000000 43 H 6.676276 1.782348 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): 0.3150514 0.0583377 0.0552082 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 2801.3842319115 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-83015.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= 37192323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1275. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3277 342. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1275. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 2719 2491. Error on total polarization charges = 0.00821 SCF Done: E(RAPF) = -1753.54017657 A.U. after 5 cycles NFock= 5 Conv=0.95D-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 0.000000473 0.000000032 0.000000066 2 9 -0.000001123 -0.000000457 0.000000520 3 9 -0.000000740 0.000000051 -0.000000212 4 8 -0.000000202 0.000000033 -0.000000074 5 1 -0.000000167 -0.000000106 0.000000120 6 7 -0.000000914 0.000000254 -0.000000611 7 7 -0.000000982 0.000000239 -0.000000569 8 7 -0.000000670 0.000000262 -0.000000546 9 7 0.000000372 0.000000016 0.000000020 10 7 0.000001688 -0.000000057 0.000000430 11 6 -0.000001121 0.000000202 -0.000000606 12 6 -0.000000623 0.000000250 -0.000000538 13 6 -0.000000446 0.000000228 -0.000000481 14 6 -0.000000313 0.000000072 -0.000000165 15 6 -0.000000654 -0.000000142 0.000000025 16 6 -0.000000706 -0.000000203 0.000000239 17 6 -0.000001013 -0.000000326 0.000000347 18 6 -0.000001210 -0.000000313 0.000000314 19 6 -0.000001132 -0.000000177 0.000000094 20 6 -0.000000825 -0.000000110 -0.000000002 21 6 -0.000000133 0.000000074 -0.000000098 22 6 0.000000164 -0.000000004 0.000000023 23 6 0.000000759 0.000000013 0.000000112 24 6 0.000000712 -0.000000018 0.000000142 25 6 0.000000888 -0.000000002 0.000000186 26 6 0.000001221 -0.000000013 0.000000271 27 6 0.000001411 -0.000000006 0.000000316 28 6 0.000001303 -0.000000031 0.000000346 29 6 0.000000996 -0.000000049 0.000000276 30 6 0.000000787 -0.000000006 0.000000198 31 6 0.000001526 -0.000000064 0.000000345 32 1 -0.000001379 0.000000239 -0.000000668 33 1 -0.000000396 0.000000240 -0.000000488 34 1 -0.000000622 -0.000000213 0.000000233 35 1 -0.000001392 -0.000000441 0.000000465 36 1 -0.000000227 0.000000035 -0.000000112 37 1 0.000000995 0.000000012 0.000000188 38 1 0.000001326 0.000000006 0.000000251 39 1 0.000001687 -0.000000016 0.000000352 40 1 0.000000890 -0.000000047 0.000000255 41 1 0.000000532 -0.000000028 0.000000155 42 1 -0.000000531 0.000000253 -0.000000548 43 1 -0.000000205 0.000000317 -0.000000570 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001688 RMS 0.000000583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000090 RMS 0.000000020 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 82 DE= -4.05D-11 DEPred=-8.42D-12 R= 4.81D+00 Trust test= 4.81D+00 RLast= 1.54D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 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 --- 0.00066 0.00331 0.00483 0.00548 0.00844 Eigenvalues --- 0.01194 0.01498 0.01531 0.01708 0.01786 Eigenvalues --- 0.01818 0.01866 0.01933 0.02025 0.02064 Eigenvalues --- 0.02064 0.02103 0.02127 0.02132 0.02169 Eigenvalues --- 0.02172 0.02178 0.02201 0.02208 0.02244 Eigenvalues --- 0.02298 0.02340 0.02456 0.02478 0.02494 Eigenvalues --- 0.02527 0.03929 0.04557 0.04882 0.05495 Eigenvalues --- 0.05805 0.06266 0.06524 0.07166 0.07349 Eigenvalues --- 0.07716 0.08345 0.09460 0.11864 0.12698 Eigenvalues --- 0.14993 0.15690 0.15858 0.15935 0.15960 Eigenvalues --- 0.15994 0.16004 0.16006 0.16029 0.16069 Eigenvalues --- 0.16184 0.16659 0.18784 0.20765 0.22033 Eigenvalues --- 0.22682 0.22957 0.23057 0.23359 0.23717 Eigenvalues --- 0.23914 0.24249 0.24389 0.24752 0.24975 Eigenvalues --- 0.25053 0.25134 0.25446 0.25825 0.26005 Eigenvalues --- 0.27368 0.28284 0.31705 0.33105 0.34316 Eigenvalues --- 0.34450 0.34657 0.34970 0.35217 0.35324 Eigenvalues --- 0.35356 0.35383 0.35444 0.35536 0.35737 Eigenvalues --- 0.35834 0.35923 0.36321 0.37143 0.39793 Eigenvalues --- 0.40386 0.40840 0.41362 0.41738 0.42378 Eigenvalues --- 0.43118 0.44065 0.44796 0.45548 0.45714 Eigenvalues --- 0.46215 0.46529 0.46778 0.47118 0.48504 Eigenvalues --- 0.49450 0.49995 0.51541 0.51939 0.52186 Eigenvalues --- 0.53333 0.54180 0.54638 0.55964 0.57028 Eigenvalues --- 0.59875 0.66105 1.26338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-1.13995123D-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: 0.39530 0.60470 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002954 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35230 -0.00000 -0.00000 0.00000 -0.00000 3.35230 R2 3.19339 -0.00000 0.00000 0.00000 0.00000 3.19339 R3 2.54305 0.00000 0.00000 -0.00000 -0.00000 2.54304 R4 2.58660 0.00000 -0.00000 0.00000 -0.00000 2.58660 R5 1.82708 -0.00000 -0.00000 -0.00000 -0.00000 1.82708 R6 2.66304 0.00000 -0.00000 0.00000 -0.00000 2.66304 R7 2.56909 -0.00000 -0.00000 0.00000 -0.00000 2.56909 R8 2.49445 0.00000 0.00000 -0.00000 0.00000 2.49445 R9 2.55544 -0.00000 -0.00000 0.00000 -0.00000 2.55544 R10 2.49580 0.00000 0.00000 -0.00000 0.00000 2.49580 R11 2.54688 0.00000 -0.00000 0.00000 -0.00000 2.54688 R12 2.72366 -0.00000 0.00000 -0.00000 0.00000 2.72366 R13 2.53348 -0.00000 -0.00000 -0.00000 -0.00000 2.53348 R14 2.53435 0.00000 0.00000 0.00000 0.00000 2.53435 R15 2.19709 -0.00000 -0.00000 0.00000 0.00000 2.19709 R16 2.04404 -0.00000 -0.00000 -0.00000 -0.00000 2.04404 R17 2.04140 0.00000 -0.00000 0.00000 -0.00000 2.04140 R18 2.92738 -0.00000 -0.00000 -0.00000 -0.00000 2.92738 R19 2.05601 -0.00000 -0.00000 -0.00000 -0.00000 2.05601 R20 2.06534 0.00000 0.00000 -0.00000 0.00000 2.06534 R21 2.96235 -0.00000 0.00000 -0.00000 0.00000 2.96235 R22 2.79145 0.00000 -0.00000 0.00000 -0.00000 2.79145 R23 2.64309 -0.00000 0.00000 0.00000 0.00000 2.64309 R24 2.63805 0.00000 -0.00000 0.00000 0.00000 2.63805 R25 2.62223 -0.00000 -0.00000 -0.00000 -0.00000 2.62223 R26 2.04743 0.00000 0.00000 -0.00000 0.00000 2.04743 R27 2.64128 0.00000 0.00000 0.00000 0.00000 2.64128 R28 2.60673 0.00000 -0.00000 -0.00000 -0.00000 2.60673 R29 2.05862 -0.00000 0.00000 -0.00000 -0.00000 2.05862 R30 2.58296 0.00000 0.00000 -0.00000 0.00000 2.58296 R31 2.61547 0.00000 0.00000 0.00000 0.00000 2.61547 R32 2.05043 -0.00000 -0.00000 0.00000 -0.00000 2.05043 R33 2.64776 -0.00000 0.00000 -0.00000 0.00000 2.64776 R34 2.04372 -0.00000 -0.00000 0.00000 -0.00000 2.04372 R35 2.78109 0.00000 0.00000 0.00000 0.00000 2.78109 R36 2.64896 0.00000 0.00000 0.00000 0.00000 2.64896 R37 2.65003 0.00000 0.00000 0.00000 0.00000 2.65003 R38 2.61923 -0.00000 -0.00000 0.00000 -0.00000 2.61923 R39 2.04976 -0.00000 -0.00000 -0.00000 -0.00000 2.04976 R40 2.64885 -0.00000 -0.00000 -0.00000 -0.00000 2.64885 R41 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 R42 2.64977 -0.00000 -0.00000 0.00000 -0.00000 2.64977 R43 2.70231 -0.00000 -0.00000 -0.00000 -0.00000 2.70231 R44 2.61796 0.00000 -0.00000 0.00000 -0.00000 2.61796 R45 2.04961 0.00000 -0.00000 -0.00000 -0.00000 2.04961 R46 2.04875 -0.00000 -0.00000 0.00000 -0.00000 2.04875 A1 1.55406 -0.00000 0.00000 -0.00000 0.00000 1.55406 A2 1.90318 0.00000 0.00000 0.00000 0.00000 1.90318 A3 1.78730 -0.00000 -0.00000 -0.00000 -0.00000 1.78730 A4 1.78511 -0.00000 -0.00000 -0.00000 -0.00000 1.78511 A5 1.91530 0.00000 0.00000 -0.00000 0.00000 1.91530 A6 2.11135 -0.00000 -0.00000 -0.00000 -0.00000 2.11135 A7 2.25599 0.00000 -0.00000 0.00000 0.00000 2.25599 A8 1.95899 -0.00000 0.00000 0.00000 0.00000 1.95899 A9 2.01127 0.00000 0.00000 0.00000 0.00000 2.01127 A10 2.15100 -0.00000 0.00000 -0.00000 -0.00000 2.15100 A11 2.12089 -0.00000 -0.00000 0.00000 -0.00000 2.12089 A12 1.92579 0.00000 -0.00000 0.00000 0.00000 1.92579 A13 2.21563 -0.00000 -0.00000 0.00000 -0.00000 2.21563 A14 2.14177 -0.00000 0.00000 -0.00000 0.00000 2.14177 A15 1.96121 0.00000 -0.00000 -0.00000 -0.00000 1.96121 A16 1.87759 -0.00000 -0.00000 0.00000 -0.00000 1.87759 A17 1.90844 0.00000 0.00000 -0.00000 0.00000 1.90844 A18 1.92025 -0.00000 0.00000 0.00000 0.00000 1.92025 A19 1.88301 0.00000 0.00000 -0.00000 -0.00000 1.88301 A20 1.91322 -0.00000 0.00000 -0.00000 -0.00000 1.91322 A21 1.83668 0.00000 0.00000 -0.00000 0.00000 1.83668 A22 1.95111 -0.00000 -0.00000 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0.00000 0.07438 D59 3.14136 0.00000 0.00000 -0.00000 -0.00000 3.14136 D60 -0.05974 -0.00000 -0.00000 -0.00000 -0.00000 -0.05974 D61 0.06246 -0.00000 0.00000 -0.00000 0.00000 0.06246 D62 -3.13865 -0.00000 -0.00000 -0.00000 -0.00000 -3.13865 D63 -3.11027 -0.00000 0.00000 0.00000 0.00000 -3.11027 D64 0.09458 0.00000 0.00000 0.00000 0.00000 0.09459 D65 0.09164 0.00000 0.00000 0.00000 0.00000 0.09164 D66 -2.98669 0.00000 0.00000 0.00000 0.00000 -2.98669 D67 -0.04002 -0.00000 -0.00000 -0.00000 -0.00000 -0.04002 D68 3.03529 -0.00000 -0.00000 -0.00000 -0.00000 3.03529 D69 3.05567 0.00000 -0.00000 0.00000 -0.00000 3.05567 D70 -0.04259 -0.00000 -0.00000 -0.00000 -0.00000 -0.04259 D71 0.07943 -0.00000 0.00000 0.00000 0.00000 0.07943 D72 -3.11919 -0.00000 0.00000 0.00000 0.00000 -3.11919 D73 -3.07156 -0.00000 0.00000 0.00000 0.00000 -3.07156 D74 0.01300 -0.00000 0.00000 0.00000 0.00000 0.01300 D75 0.00590 0.00000 -0.00000 -0.00000 -0.00000 0.00590 D76 3.13673 0.00000 0.00000 -0.00000 0.00000 3.13674 D77 -3.12697 0.00000 -0.00001 0.00000 -0.00001 -3.12697 D78 0.00386 -0.00000 -0.00000 -0.00000 -0.00000 0.00386 D79 -3.07750 -0.00000 -0.00005 -0.00000 -0.00005 -3.07754 D80 0.06400 -0.00000 -0.00004 -0.00000 -0.00004 0.06395 D81 0.07541 -0.00000 -0.00005 0.00000 -0.00005 0.07537 D82 -3.06628 -0.00000 -0.00005 0.00000 -0.00005 -3.06632 D83 -3.13895 0.00000 -0.00000 0.00000 -0.00000 -3.13895 D84 0.00830 -0.00000 -0.00000 0.00000 -0.00000 0.00829 D85 0.00274 0.00000 -0.00000 -0.00000 -0.00000 0.00274 D86 -3.13320 -0.00000 -0.00001 0.00000 -0.00001 -3.13320 D87 3.13923 0.00000 0.00000 -0.00000 0.00000 3.13923 D88 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D89 -0.00245 0.00000 0.00000 -0.00000 0.00000 -0.00245 D90 3.14026 -0.00000 0.00000 0.00000 0.00000 3.14026 D91 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D92 -3.14069 -0.00000 -0.00000 0.00000 -0.00000 -3.14069 D93 3.13504 -0.00000 0.00000 -0.00000 0.00000 3.13505 D94 -0.00463 0.00000 0.00000 -0.00000 0.00000 -0.00463 D95 -0.00102 0.00000 0.00000 -0.00000 0.00000 -0.00102 D96 3.14135 0.00000 -0.00000 -0.00000 -0.00000 3.14135 D97 3.13866 0.00000 0.00000 -0.00000 0.00000 3.13866 D98 -0.00215 0.00000 0.00000 -0.00000 0.00000 -0.00215 D99 0.00130 0.00000 -0.00000 -0.00000 -0.00000 0.00130 D100 -3.14099 0.00000 -0.00000 -0.00000 -0.00000 -3.14099 D101 -3.14107 0.00000 0.00000 -0.00000 0.00000 -3.14107 D102 -0.00018 0.00000 0.00000 -0.00000 0.00000 -0.00018 D103 0.00045 -0.00000 -0.00000 0.00000 -0.00000 0.00045 D104 3.14092 -0.00000 -0.00000 -0.00000 -0.00000 3.14091 D105 -3.14043 -0.00000 -0.00000 0.00000 -0.00000 -3.14043 D106 0.00003 0.00000 -0.00000 -0.00000 -0.00000 0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000182 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.249706D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188310 5.347829 7.722857 2 9 0 -0.344096 7.422905 1.453284 3 9 0 2.950012 10.166724 4.809991 4 8 0 2.719525 5.927454 5.037974 5 1 0 1.771465 5.742806 4.994543 6 7 0 5.179231 6.080577 1.628698 7 7 0 4.919258 8.144666 2.520671 8 7 0 4.750544 7.192483 3.465949 9 7 0 1.879734 7.719598 8.749509 10 7 0 -0.096608 9.160463 15.950379 11 6 0 5.173794 7.427116 1.441487 12 6 0 4.904919 5.972066 2.915321 13 6 0 4.413375 7.545207 4.822136 14 6 0 2.912829 7.320034 5.134174 15 6 0 2.012012 8.104089 4.118703 16 6 0 1.196084 7.402881 3.224928 17 6 0 0.435482 8.112362 2.306439 18 6 0 0.408440 9.509768 2.296064 19 6 0 1.248407 10.183505 3.158238 20 6 0 2.047289 9.496760 4.029117 21 6 0 2.560827 7.839703 6.471363 22 6 0 2.201596 7.117191 7.595872 23 6 0 1.753340 5.496160 9.349035 24 6 0 1.635891 6.839037 9.731223 25 6 0 1.266571 7.314691 11.074062 26 6 0 1.078587 6.427624 12.143050 27 6 0 0.727835 6.898030 13.398751 28 6 0 0.560138 8.274456 13.603996 29 6 0 0.748103 9.170787 12.542197 30 6 0 1.098263 8.689875 11.291060 31 6 0 0.198001 8.763485 14.898065 32 1 0 5.368844 7.893628 0.485289 33 1 0 4.809616 5.058638 3.484118 34 1 0 1.179776 6.320361 3.182978 35 1 0 -0.313669 10.013219 1.654320 36 1 0 2.573270 8.916984 6.600304 37 1 0 1.594802 4.613722 9.953841 38 1 0 1.209374 5.359456 12.007198 39 1 0 0.584662 6.206684 14.221906 40 1 0 0.618326 10.235443 12.703556 41 1 0 1.245127 9.375147 10.463883 42 1 0 4.669887 8.593166 4.962550 43 1 0 4.995830 6.929219 5.511919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072946 0.000000 3 F 5.682142 5.444922 0.000000 4 O 2.797633 4.946934 4.251649 0.000000 5 H 2.788094 4.454082 4.581930 0.966850 0.000000 6 N 6.827979 5.686805 5.637964 4.206752 4.801653 7 N 6.507159 5.418777 3.634231 4.011442 4.668787 8 N 5.299911 5.482634 3.727530 2.862970 3.648709 9 N 2.602791 7.633371 4.759593 4.206248 4.244903 10 N 9.351425 14.602949 11.593218 11.724485 11.627572 11 C 7.258937 5.517905 4.878266 4.605122 5.199707 12 C 5.557161 5.638675 5.000659 3.046899 3.767527 13 C 4.265392 5.830751 3.002322 2.352199 3.202821 14 C 3.334037 4.916004 2.865331 1.409220 1.951885 15 C 4.540702 3.622115 2.369006 2.466450 2.529943 16 C 5.043720 2.347612 3.636965 2.790142 2.493681 17 C 6.328715 1.345721 4.100126 4.177554 3.824336 18 C 7.066807 2.373096 3.634695 5.068744 4.830076 19 C 6.715872 3.614394 2.371503 4.879710 4.833778 20 C 5.556729 4.080994 1.368768 3.769568 3.885910 21 C 2.813262 5.813210 2.885594 2.395096 2.683480 22 C 1.773963 6.656230 4.197727 2.868200 2.973359 23 C 1.689869 8.393716 6.621867 4.439006 4.361510 24 C 2.561718 8.531443 6.084319 4.902227 4.863768 25 C 3.993585 9.755272 7.085665 6.361593 6.299706 26 C 4.683540 10.829852 8.441377 7.309237 7.214583 27 C 6.062333 12.004945 9.454587 8.649360 8.547187 28 C 6.767856 12.214031 9.307346 9.140465 9.055343 29 C 6.317851 11.278829 8.101068 8.409464 8.352569 30 C 5.008947 10.023345 6.900313 7.025706 6.984593 31 C 8.192169 13.522320 10.550444 10.565157 10.472823 32 H 8.305377 5.813457 5.451675 5.622426 6.156342 33 H 4.992173 6.022856 5.595411 2.745503 3.461189 34 H 4.751153 2.555315 4.536013 2.442583 1.991339 35 H 8.053130 2.598281 4.542404 6.110880 5.808726 36 H 3.761275 6.102058 2.215627 3.376323 3.646473 37 H 2.422489 9.160257 7.689709 5.211204 5.089271 38 H 4.394773 10.865367 8.828332 7.153549 7.045583 39 H 6.748849 12.859996 10.481457 9.432933 9.314930 40 H 7.152690 11.636376 8.231029 9.040738 8.996799 41 H 4.962067 9.355628 5.958165 6.595524 6.586700 42 H 4.930490 6.230930 2.336094 3.303880 4.065271 43 H 3.907839 6.725404 3.893523 2.531742 3.474447 6 7 8 9 10 6 N 0.000000 7 N 2.263551 0.000000 8 N 2.189885 1.352282 0.000000 9 N 8.017419 6.943905 6.036175 0.000000 10 N 15.570187 14.371772 13.536204 7.604903 0.000000 11 C 1.359502 1.320721 2.081500 8.021444 15.533499 12 C 1.320008 2.208199 1.347753 6.800247 14.321099 13 C 3.595791 2.431462 1.441298 4.676966 12.115561 14 C 4.354445 3.396495 2.485245 3.781214 11.376914 15 C 4.508437 3.317745 2.959168 4.648622 12.064442 16 C 4.490199 3.861119 3.568829 5.575722 12.911129 17 C 5.204866 4.489007 4.561842 6.614626 13.694478 18 C 5.913135 4.718202 5.058884 6.856848 13.668117 19 C 5.884291 4.247176 4.615828 6.142615 12.903277 20 C 5.219326 3.514509 3.596448 5.046631 12.117174 21 C 5.779442 4.611200 3.774422 2.380811 9.932680 22 C 6.748929 5.847997 4.853769 1.340659 8.902499 23 C 8.466515 7.978984 6.816997 2.306314 7.773491 24 C 8.875889 8.029771 7.005686 1.341122 6.860647 25 C 10.297905 9.337638 8.368775 2.437923 5.389211 26 C 11.291028 10.501865 9.453061 3.718488 4.831692 27 C 12.610206 11.724110 10.720515 4.859763 3.508435 28 C 13.021400 11.910452 11.023165 5.061150 2.592651 29 C 12.177386 10.903323 10.114915 4.215569 3.511317 30 C 10.808514 9.582118 8.764343 2.830480 4.833055 31 C 14.425211 13.261715 12.405118 6.459308 1.162649 32 H 2.151857 2.099506 3.123817 8.972263 16.451293 33 H 2.150246 3.234783 2.134740 6.587053 14.010841 34 H 4.297548 4.213130 3.686604 5.782220 13.141608 35 H 6.755611 5.623663 6.073286 7.772607 14.323115 36 H 6.289125 4.769019 4.187912 2.556131 9.726841 37 H 9.181928 8.875337 7.661688 3.343363 7.713118 38 H 11.135216 10.560059 9.426177 4.078259 5.630445 39 H 13.405777 12.627882 11.576571 5.823509 3.489492 40 H 12.677430 11.249912 10.567318 4.853361 3.494077 41 H 10.217234 8.837870 8.125458 2.466303 5.652254 42 H 4.205603 2.495218 2.051398 4.784259 11.990567 43 H 3.979099 3.229666 2.077370 4.562536 11.826784 11 12 13 14 15 11 C 0.000000 12 C 2.088457 0.000000 13 C 3.467127 2.520382 0.000000 14 C 4.331209 3.272423 1.549100 0.000000 15 C 4.197934 3.789797 2.563925 1.567608 0.000000 16 C 4.359292 3.987298 3.594758 2.568909 1.398665 17 C 4.865111 4.992742 4.740678 3.842020 2.402044 18 C 5.270326 5.754749 5.126407 4.372845 2.805244 19 C 5.094466 5.582590 4.443670 3.856694 2.414448 20 C 4.555687 4.672264 3.167934 2.590067 1.395995 21 C 5.683087 4.650619 2.497721 1.477170 2.430248 22 C 6.841526 5.525109 3.573343 2.570400 3.619477 23 C 8.829350 7.179945 5.636240 4.736664 5.850177 24 C 9.032293 7.608856 5.684384 4.795287 5.765604 25 C 10.395458 9.033563 7.003006 6.163802 7.039591 26 C 11.501876 9.999966 8.121920 7.299669 8.250573 27 C 12.768032 11.322885 9.357370 8.558943 9.445791 28 C 13.035737 11.765453 9.617708 8.842168 9.597277 29 C 12.076957 10.963014 8.699200 7.936632 8.584320 30 C 10.733993 9.593233 7.358480 6.563258 7.254019 31 C 14.409160 13.173201 10.989901 10.236571 10.950802 32 H 1.081662 3.132520 4.454498 5.288966 4.951193 33 H 3.148755 1.080261 2.851372 3.381479 4.183785 34 H 4.495540 3.750952 3.826650 2.794635 2.179423 35 H 6.070048 6.719725 6.202507 5.456457 3.889313 36 H 5.966224 5.261960 2.903385 2.194330 2.670983 37 H 9.653215 7.895742 6.547699 5.682474 6.812163 38 H 11.472842 9.833340 8.165063 7.347386 8.390804 39 H 13.634101 12.106136 10.237499 9.447051 10.378448 40 H 12.468889 11.504816 9.151861 8.429702 8.954592 41 H 10.031595 9.052946 6.724270 5.950674 6.516518 42 H 3.743191 3.334149 1.087995 2.176597 2.831179 43 H 4.104631 2.768885 1.092930 2.152747 3.496361 16 17 18 19 20 16 C 0.000000 17 C 1.387625 0.000000 18 C 2.433546 1.397706 0.000000 19 C 2.781916 2.382445 1.379424 0.000000 20 C 2.399083 2.735342 2.385260 1.366844 0.000000 21 C 3.548616 4.683804 4.985480 4.265285 2.995685 22 C 4.494199 5.664594 6.085048 5.477541 4.290444 23 C 6.438230 7.627544 8.225704 7.781525 6.662788 24 C 6.545473 7.628220 7.995063 7.385103 6.304502 25 C 7.849946 8.842975 9.088895 8.419661 7.416347 26 C 8.972058 10.000542 10.339818 9.739729 8.728911 27 C 10.197097 11.162412 11.410208 10.767239 9.812461 28 C 10.434994 11.299407 11.376218 10.641054 9.766471 29 C 9.494086 10.295083 10.257365 9.451698 8.617812 30 C 8.168746 9.027526 9.058590 8.270204 7.368008 31 C 11.794470 12.610685 12.625833 11.871956 11.049506 32 H 5.015813 5.263316 5.522356 5.419058 5.114829 33 H 4.315120 5.463077 6.371372 6.249214 5.255892 34 H 1.083455 2.129217 3.399102 3.863833 3.399712 35 H 3.400005 2.144701 1.089376 2.175051 3.388291 36 H 3.947443 4.863623 4.854314 3.899635 2.687713 37 H 7.294975 8.489244 9.166258 8.793333 7.690980 38 H 9.016875 10.113463 10.591163 10.078545 9.026028 39 H 11.078730 12.067818 12.376071 11.775416 10.810034 40 H 9.909672 10.613244 10.434872 9.566232 8.822329 41 H 7.502980 8.294218 8.211665 7.350232 6.485713 42 H 4.062439 5.021582 5.109818 4.182254 2.926739 43 H 4.460128 5.698395 6.168071 5.493029 4.181490 21 22 23 24 25 21 C 0.000000 22 C 1.384049 0.000000 23 C 3.798056 2.429456 0.000000 24 C 3.533203 2.226457 1.401135 0.000000 25 C 4.809946 3.607087 2.553373 1.471687 0.000000 26 C 6.029846 4.734287 3.021495 2.509334 1.401771 27 C 7.227400 5.991110 4.406483 3.778731 2.422400 28 C 7.420662 6.334918 5.219899 4.268026 2.796562 29 C 6.474008 5.549416 4.970881 3.758564 2.422668 30 C 5.107972 4.164744 3.794786 2.479463 1.402336 31 C 8.800320 7.748980 6.624667 5.698007 4.226564 32 H 6.612181 7.822705 9.868420 10.026683 11.370397 33 H 4.659936 5.286392 6.627934 7.229707 8.674687 34 H 3.876748 4.599205 6.247283 6.584571 7.953957 35 H 6.015879 7.072169 9.158875 8.894525 9.925258 36 H 1.085042 2.090109 4.464286 3.872879 4.928419 37 H 4.844359 3.492217 1.081491 2.236801 2.942425 38 H 6.214783 4.851179 2.716692 2.747934 2.167247 39 H 8.163511 6.880976 5.061178 4.655233 3.406113 40 H 6.953640 6.190207 5.916237 4.626638 3.406796 41 H 4.475364 3.773418 4.067887 2.668585 2.149013 42 H 2.700436 3.899404 6.110560 5.917967 7.111093 43 H 2.771056 3.490836 5.224065 5.394427 6.707711 26 27 28 29 30 26 C 0.000000 27 C 1.386035 0.000000 28 C 2.411211 1.401712 0.000000 29 C 2.791680 2.428892 1.402197 0.000000 30 C 2.417447 2.791108 2.410772 1.385363 0.000000 31 C 3.717766 2.451242 1.430002 2.453288 3.718383 32 H 12.508351 13.758186 13.977451 12.975030 11.646311 33 H 9.527424 10.878614 11.437284 10.744974 9.375947 34 H 8.961285 10.242068 10.620736 9.793173 8.447617 35 H 11.171764 12.195113 12.107088 10.971915 9.829118 36 H 6.257238 7.328075 7.315548 6.221072 4.922440 37 H 2.889525 4.223399 5.272109 5.308797 4.318534 38 H 1.084686 2.129673 3.386516 3.876240 3.408356 39 H 2.148121 1.084455 2.158262 3.410871 3.875549 40 H 3.876273 3.410808 2.158622 1.084606 2.148083 41 H 3.396355 3.875196 3.397210 2.146668 1.084153 42 H 8.315443 9.464816 9.574247 8.553659 7.267455 43 H 7.718049 8.967657 9.325595 8.514260 7.189535 31 32 33 34 35 31 C 0.000000 32 H 15.336961 0.000000 33 H 12.855779 4.164478 0.000000 34 H 12.007330 5.225035 3.854655 0.000000 35 H 13.312416 6.176590 7.358266 4.266659 0.000000 36 H 8.632398 6.801169 5.440469 4.512471 5.830858 37 H 6.604311 10.707692 7.238115 6.994959 10.083595 38 H 4.579016 12.509101 9.257167 8.876434 11.452478 39 H 2.672812 14.643389 11.596049 11.055542 13.162102 40 H 2.675669 13.316815 11.373841 10.309437 11.090699 41 H 4.597017 10.898270 8.947344 7.896048 8.969135 42 H 10.896845 4.585167 3.833820 4.529171 6.147908 43 H 10.699693 5.131884 2.765091 4.511866 7.251407 36 37 38 39 40 36 H 0.000000 37 H 5.542715 0.000000 38 H 6.614433 2.218322 0.000000 39 H 8.330013 4.666293 2.452140 0.000000 40 H 6.542921 6.333892 4.960796 4.305510 0.000000 41 H 4.111098 4.801416 4.302194 4.959648 2.479742 42 H 2.680094 7.085557 8.488763 10.398079 8.890185 43 H 3.317317 6.054683 7.680498 9.790012 9.045070 41 42 43 41 H 0.000000 42 H 6.527262 0.000000 43 H 6.676248 1.782348 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): 0.3150512 0.0583377 0.0552083 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 2801.3843933435 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-83015.chk" B after Tr= 0.000041 -0.000024 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= 37192323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 35. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2661 617. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 35. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2828 1254. Error on total polarization charges = 0.00821 SCF Done: E(RAPF) = -1753.54017657 A.U. after 5 cycles NFock= 5 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 0.000000449 0.000000021 0.000000045 2 9 -0.000001114 -0.000000444 0.000000528 3 9 -0.000000777 0.000000029 -0.000000243 4 8 -0.000000184 0.000000019 -0.000000078 5 1 -0.000000166 -0.000000090 0.000000128 6 7 -0.000000913 0.000000230 -0.000000579 7 7 -0.000000980 0.000000249 -0.000000595 8 7 -0.000000666 0.000000221 -0.000000536 9 7 0.000000361 0.000000002 0.000000083 10 7 0.000001686 -0.000000057 0.000000436 11 6 -0.000001120 0.000000251 -0.000000618 12 6 -0.000000632 0.000000236 -0.000000532 13 6 -0.000000423 0.000000231 -0.000000461 14 6 -0.000000345 0.000000018 -0.000000146 15 6 -0.000000640 -0.000000053 0.000000016 16 6 -0.000000756 -0.000000216 0.000000191 17 6 -0.000001027 -0.000000340 0.000000347 18 6 -0.000001199 -0.000000331 0.000000313 19 6 -0.000001081 -0.000000225 0.000000151 20 6 -0.000000822 -0.000000055 -0.000000013 21 6 -0.000000120 0.000000045 -0.000000079 22 6 0.000000204 0.000000015 -0.000000007 23 6 0.000000762 0.000000025 0.000000145 24 6 0.000000681 0.000000008 0.000000126 25 6 0.000000904 -0.000000017 0.000000187 26 6 0.000001242 0.000000001 0.000000245 27 6 0.000001447 -0.000000034 0.000000309 28 6 0.000001311 -0.000000032 0.000000303 29 6 0.000000971 -0.000000032 0.000000242 30 6 0.000000768 -0.000000032 0.000000197 31 6 0.000001511 -0.000000040 0.000000400 32 1 -0.000001374 0.000000240 -0.000000678 33 1 -0.000000399 0.000000250 -0.000000492 34 1 -0.000000618 -0.000000220 0.000000236 35 1 -0.000001400 -0.000000433 0.000000449 36 1 -0.000000230 0.000000047 -0.000000119 37 1 0.000001005 0.000000007 0.000000188 38 1 0.000001342 0.000000010 0.000000256 39 1 0.000001698 -0.000000017 0.000000369 40 1 0.000000872 -0.000000050 0.000000257 41 1 0.000000513 -0.000000026 0.000000147 42 1 -0.000000531 0.000000269 -0.000000547 43 1 -0.000000211 0.000000318 -0.000000574 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001698 RMS 0.000000583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000037 RMS 0.000000009 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 83 DE= -1.59D-11 DEPred=-1.25D-11 R= 1.27D+00 Trust test= 1.27D+00 RLast= 9.33D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 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 --- 0.00065 0.00325 0.00482 0.00550 0.00839 Eigenvalues --- 0.01195 0.01502 0.01531 0.01707 0.01786 Eigenvalues --- 0.01818 0.01880 0.01939 0.02026 0.02064 Eigenvalues --- 0.02064 0.02106 0.02127 0.02132 0.02169 Eigenvalues --- 0.02171 0.02181 0.02201 0.02207 0.02275 Eigenvalues --- 0.02298 0.02340 0.02456 0.02478 0.02496 Eigenvalues --- 0.02528 0.03931 0.04542 0.04880 0.05496 Eigenvalues --- 0.05804 0.06280 0.06523 0.07200 0.07350 Eigenvalues --- 0.07713 0.08346 0.09448 0.11941 0.12715 Eigenvalues --- 0.15043 0.15687 0.15851 0.15933 0.15960 Eigenvalues --- 0.15994 0.16004 0.16006 0.16027 0.16066 Eigenvalues --- 0.16195 0.16692 0.18819 0.20785 0.22034 Eigenvalues --- 0.22686 0.22961 0.23058 0.23343 0.23711 Eigenvalues --- 0.23911 0.24249 0.24378 0.24744 0.24979 Eigenvalues --- 0.25054 0.25125 0.25450 0.25827 0.26012 Eigenvalues --- 0.27371 0.28294 0.31702 0.33103 0.34315 Eigenvalues --- 0.34449 0.34661 0.34970 0.35217 0.35325 Eigenvalues --- 0.35357 0.35385 0.35445 0.35537 0.35731 Eigenvalues --- 0.35832 0.35924 0.36311 0.37129 0.39787 Eigenvalues --- 0.40343 0.40917 0.41431 0.41758 0.42380 Eigenvalues --- 0.43123 0.44009 0.44760 0.45543 0.45714 Eigenvalues --- 0.46232 0.46537 0.46777 0.47142 0.48485 Eigenvalues --- 0.49463 0.50013 0.51585 0.51964 0.52195 Eigenvalues --- 0.53327 0.54183 0.54654 0.55966 0.57027 Eigenvalues --- 0.59861 0.66116 1.26342 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-2.11949829D-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: 0.69748 0.30252 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000892 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35230 -0.00000 0.00000 -0.00000 0.00000 3.35230 R2 3.19339 0.00000 -0.00000 -0.00000 -0.00000 3.19339 R3 2.54304 -0.00000 0.00000 0.00000 0.00000 2.54305 R4 2.58660 -0.00000 0.00000 -0.00000 -0.00000 2.58660 R5 1.82708 -0.00000 0.00000 -0.00000 0.00000 1.82708 R6 2.66304 -0.00000 0.00000 -0.00000 0.00000 2.66304 R7 2.56909 0.00000 0.00000 0.00000 0.00000 2.56909 R8 2.49445 -0.00000 -0.00000 -0.00000 -0.00000 2.49445 R9 2.55544 0.00000 0.00000 0.00000 0.00000 2.55544 R10 2.49580 -0.00000 -0.00000 0.00000 -0.00000 2.49580 R11 2.54688 -0.00000 0.00000 0.00000 0.00000 2.54688 R12 2.72366 0.00000 -0.00000 0.00000 -0.00000 2.72366 R13 2.53348 0.00000 0.00000 0.00000 0.00000 2.53348 R14 2.53435 -0.00000 -0.00000 -0.00000 -0.00000 2.53435 R15 2.19709 0.00000 -0.00000 0.00000 0.00000 2.19709 R16 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 R17 2.04140 -0.00000 0.00000 -0.00000 -0.00000 2.04140 R18 2.92738 0.00000 0.00000 0.00000 0.00000 2.92738 R19 2.05601 0.00000 0.00000 0.00000 0.00000 2.05601 R20 2.06534 -0.00000 -0.00000 0.00000 -0.00000 2.06534 R21 2.96235 0.00000 -0.00000 -0.00000 -0.00000 2.96235 R22 2.79145 0.00000 0.00000 0.00000 0.00000 2.79145 R23 2.64309 0.00000 -0.00000 0.00000 -0.00000 2.64309 R24 2.63805 -0.00000 -0.00000 -0.00000 -0.00000 2.63805 R25 2.62223 -0.00000 0.00000 0.00000 0.00000 2.62223 R26 2.04743 0.00000 -0.00000 0.00000 0.00000 2.04743 R27 2.64128 0.00000 -0.00000 0.00000 -0.00000 2.64128 R28 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R29 2.05862 0.00000 0.00000 0.00000 0.00000 2.05862 R30 2.58296 -0.00000 -0.00000 -0.00000 -0.00000 2.58296 R31 2.61547 -0.00000 -0.00000 -0.00000 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0.07438 D59 3.14136 -0.00000 0.00000 0.00000 0.00000 3.14136 D60 -0.05974 0.00000 0.00000 0.00000 0.00000 -0.05974 D61 0.06246 0.00000 -0.00000 0.00000 -0.00000 0.06246 D62 -3.13865 0.00000 0.00000 0.00000 0.00000 -3.13865 D63 -3.11027 -0.00000 -0.00000 -0.00000 -0.00000 -3.11027 D64 0.09459 -0.00000 -0.00000 -0.00000 -0.00000 0.09458 D65 0.09164 -0.00000 -0.00000 -0.00000 -0.00000 0.09164 D66 -2.98669 -0.00000 -0.00000 -0.00000 -0.00000 -2.98669 D67 -0.04002 0.00000 0.00000 0.00000 0.00000 -0.04002 D68 3.03529 0.00000 0.00000 0.00000 0.00000 3.03529 D69 3.05567 -0.00000 0.00000 -0.00000 0.00000 3.05567 D70 -0.04259 0.00000 0.00000 0.00000 0.00000 -0.04259 D71 0.07943 0.00000 -0.00000 -0.00000 -0.00000 0.07943 D72 -3.11919 0.00000 -0.00000 -0.00000 -0.00000 -3.11919 D73 -3.07156 0.00000 -0.00000 0.00000 -0.00000 -3.07156 D74 0.01300 0.00000 -0.00000 -0.00000 -0.00000 0.01300 D75 0.00590 -0.00000 0.00000 0.00000 0.00000 0.00590 D76 3.13674 -0.00000 -0.00000 0.00000 -0.00000 3.13674 D77 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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=-1.774385D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188305 5.347829 7.722856 2 9 0 -0.344094 7.422912 1.453280 3 9 0 2.950014 10.166725 4.809992 4 8 0 2.719520 5.927454 5.037973 5 1 0 1.771460 5.742808 4.994542 6 7 0 5.179230 6.080573 1.628700 7 7 0 4.919260 8.144662 2.520672 8 7 0 4.750543 7.192480 3.465951 9 7 0 1.879733 7.719599 8.749509 10 7 0 -0.096605 9.160461 15.950381 11 6 0 5.173796 7.427112 1.441489 12 6 0 4.904917 5.972063 2.915323 13 6 0 4.413374 7.545204 4.822137 14 6 0 2.912826 7.320034 5.134174 15 6 0 2.012012 8.104091 4.118702 16 6 0 1.196085 7.402884 3.224926 17 6 0 0.435485 8.112367 2.306436 18 6 0 0.408446 9.509773 2.296060 19 6 0 1.248412 10.183509 3.158236 20 6 0 2.047292 9.496762 4.029116 21 6 0 2.560825 7.839703 6.471362 22 6 0 2.201593 7.117192 7.595872 23 6 0 1.753336 5.496161 9.349035 24 6 0 1.635890 6.839038 9.731222 25 6 0 1.266571 7.314691 11.074062 26 6 0 1.078602 6.427625 12.143053 27 6 0 0.727851 6.898031 13.398755 28 6 0 0.560139 8.274455 13.603997 29 6 0 0.748089 9.170785 12.542195 30 6 0 1.098248 8.689874 11.291058 31 6 0 0.198003 8.763483 14.898066 32 1 0 5.368848 7.893623 0.485291 33 1 0 4.809611 5.058634 3.484119 34 1 0 1.179775 6.320364 3.182976 35 1 0 -0.313662 10.013225 1.654316 36 1 0 2.573269 8.916985 6.600304 37 1 0 1.594796 4.613722 9.953840 38 1 0 1.209402 5.359458 12.007205 39 1 0 0.584691 6.206685 14.221913 40 1 0 0.618300 10.235440 12.703551 41 1 0 1.245100 9.375145 10.463878 42 1 0 4.669887 8.593163 4.962551 43 1 0 4.995826 6.929215 5.511921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072949 0.000000 3 F 5.682141 5.444922 0.000000 4 O 2.797633 4.946934 4.251649 0.000000 5 H 2.788094 4.454083 4.581930 0.966850 0.000000 6 N 6.827978 5.686805 5.637965 4.206751 4.801653 7 N 6.507158 5.418776 3.634233 4.011442 4.668788 8 N 5.299910 5.482633 3.727531 2.862970 3.648709 9 N 2.602791 7.633373 4.759593 4.206248 4.244903 10 N 9.351424 14.602955 11.593219 11.724485 11.627572 11 C 7.258936 5.517904 4.878267 4.605121 5.199707 12 C 5.557159 5.638674 5.000660 3.046898 3.767527 13 C 4.265391 5.830750 3.002322 2.352199 3.202821 14 C 3.334036 4.916004 2.865331 1.409220 1.951885 15 C 4.540703 3.622115 2.369006 2.466450 2.529944 16 C 5.043722 2.347612 3.636965 2.790142 2.493682 17 C 6.328717 1.345721 4.100126 4.177554 3.824337 18 C 7.066809 2.373096 3.634695 5.068744 4.830076 19 C 6.715873 3.614394 2.371503 4.879710 4.833779 20 C 5.556729 4.080994 1.368768 3.769568 3.885910 21 C 2.813262 5.813211 2.885593 2.395096 2.683480 22 C 1.773963 6.656232 4.197727 2.868200 2.973359 23 C 1.689869 8.393720 6.621866 4.439006 4.361510 24 C 2.561718 8.531447 6.084319 4.902227 4.863768 25 C 3.993585 9.755276 7.085665 6.361593 6.299706 26 C 4.683539 10.829863 8.441377 7.309237 7.214585 27 C 6.062332 12.004955 9.454587 8.649360 8.547190 28 C 6.767856 12.214037 9.307347 9.140465 9.055343 29 C 6.317851 11.278828 8.101070 8.409463 8.352567 30 C 5.008947 10.023344 6.900315 7.025706 6.984592 31 C 8.192169 13.522325 10.550445 10.565157 10.472824 32 H 8.305376 5.813456 5.451677 5.622426 6.156342 33 H 4.992171 6.022856 5.595411 2.745503 3.461190 34 H 4.751155 2.555315 4.536013 2.442583 1.991340 35 H 8.053132 2.598281 4.542404 6.110880 5.808726 36 H 3.761275 6.102058 2.215627 3.376323 3.646473 37 H 2.422490 9.160261 7.689709 5.211204 5.089272 38 H 4.394773 10.865382 8.828330 7.153549 7.045588 39 H 6.748848 12.860010 10.481457 9.432933 9.314934 40 H 7.152690 11.636371 8.231032 9.040738 8.996796 41 H 4.962067 9.355621 5.958168 6.595524 6.586696 42 H 4.930489 6.230929 2.336094 3.303880 4.065271 43 H 3.907837 6.725403 3.893523 2.531742 3.474447 6 7 8 9 10 6 N 0.000000 7 N 2.263551 0.000000 8 N 2.189885 1.352282 0.000000 9 N 8.017418 6.943904 6.036174 0.000000 10 N 15.570186 14.371772 13.536203 7.604903 0.000000 11 C 1.359502 1.320721 2.081500 8.021444 15.533499 12 C 1.320008 2.208199 1.347753 6.800246 14.321098 13 C 3.595791 2.431462 1.441298 4.676965 12.115560 14 C 4.354445 3.396495 2.485245 3.781214 11.376914 15 C 4.508437 3.317745 2.959167 4.648624 12.064444 16 C 4.490199 3.861119 3.568828 5.575724 12.911132 17 C 5.204866 4.489006 4.561841 6.614628 13.694483 18 C 5.913135 4.718201 5.058884 6.856851 13.668122 19 C 5.884291 4.247176 4.615827 6.142617 12.903282 20 C 5.219327 3.514509 3.596448 5.046632 12.117176 21 C 5.779442 4.611200 3.774422 2.380812 9.932680 22 C 6.748929 5.847996 4.853768 1.340659 8.902499 23 C 8.466513 7.978983 6.816995 2.306314 7.773490 24 C 8.875888 8.029770 7.005685 1.341122 6.860647 25 C 10.297903 9.337637 8.368773 2.437923 5.389211 26 C 11.291023 10.501861 9.453056 3.718488 4.831692 27 C 12.610202 11.724106 10.720511 4.859763 3.508435 28 C 13.021399 11.910451 11.023163 5.061150 2.592651 29 C 12.177388 10.903325 10.114917 4.215569 3.511317 30 C 10.808516 9.582121 8.764345 2.830481 4.833055 31 C 14.425210 13.261715 12.405117 6.459308 1.162649 32 H 2.151857 2.099506 3.123817 8.972263 16.451293 33 H 2.150246 3.234783 2.134740 6.587051 14.010839 34 H 4.297547 4.213129 3.686604 5.782222 13.141611 35 H 6.755610 5.623662 6.073286 7.772610 14.323121 36 H 6.289126 4.769020 4.187913 2.556131 9.726842 37 H 9.181926 8.875336 7.661687 3.343363 7.713117 38 H 11.135209 10.560052 9.426169 4.078258 5.630445 39 H 13.405771 12.627877 11.576565 5.823509 3.489492 40 H 12.677433 11.249917 10.567322 4.853362 3.494077 41 H 10.217238 8.837876 8.125463 2.466304 5.652254 42 H 4.205603 2.495218 2.051398 4.784258 11.990566 43 H 3.979099 3.229666 2.077370 4.562534 11.826782 11 12 13 14 15 11 C 0.000000 12 C 2.088457 0.000000 13 C 3.467127 2.520382 0.000000 14 C 4.331209 3.272423 1.549100 0.000000 15 C 4.197934 3.789797 2.563925 1.567608 0.000000 16 C 4.359291 3.987297 3.594758 2.568909 1.398665 17 C 4.865111 4.992742 4.740678 3.842020 2.402044 18 C 5.270326 5.754749 5.126406 4.372845 2.805244 19 C 5.094466 5.582590 4.443669 3.856694 2.414448 20 C 4.555688 4.672265 3.167934 2.590067 1.395995 21 C 5.683087 4.650619 2.497721 1.477170 2.430248 22 C 6.841526 5.525108 3.573342 2.570400 3.619478 23 C 8.829349 7.179943 5.636238 4.736663 5.850178 24 C 9.032292 7.608854 5.684383 4.795287 5.765606 25 C 10.395457 9.033562 7.003005 6.163802 7.039593 26 C 11.501872 9.999961 8.121915 7.299668 8.250576 27 C 12.768029 11.322881 9.357365 8.558942 9.445794 28 C 13.035736 11.765451 9.617707 8.842169 9.597279 29 C 12.076959 10.963015 8.699202 7.936632 8.584321 30 C 10.733996 9.593235 7.358482 6.563259 7.254019 31 C 14.409159 13.173200 10.989900 10.236571 10.950804 32 H 1.081662 3.132520 4.454498 5.288966 4.951194 33 H 3.148755 1.080261 2.851372 3.381479 4.183785 34 H 4.495539 3.750951 3.826649 2.794635 2.179423 35 H 6.070047 6.719725 6.202506 5.456457 3.889313 36 H 5.966224 5.261961 2.903385 2.194330 2.670983 37 H 9.653214 7.895740 6.547698 5.682474 6.812164 38 H 11.472836 9.833332 8.165054 7.347384 8.390808 39 H 13.634096 12.106130 10.237492 9.447050 10.378452 40 H 12.468893 11.504819 9.151865 8.429704 8.954592 41 H 10.031600 9.052950 6.724276 5.950675 6.516517 42 H 3.743191 3.334149 1.087995 2.176597 2.831179 43 H 4.104631 2.768885 1.092930 2.152747 3.496361 16 17 18 19 20 16 C 0.000000 17 C 1.387625 0.000000 18 C 2.433546 1.397706 0.000000 19 C 2.781916 2.382445 1.379424 0.000000 20 C 2.399083 2.735342 2.385260 1.366844 0.000000 21 C 3.548616 4.683805 4.985481 4.265285 2.995685 22 C 4.494200 5.664596 6.085049 5.477542 4.290444 23 C 6.438232 7.627547 8.225707 7.781527 6.662789 24 C 6.545475 7.628224 7.995066 7.385105 6.304504 25 C 7.849948 8.842978 9.088899 8.419664 7.416349 26 C 8.972064 10.000550 10.339827 9.739735 8.728914 27 C 10.197103 11.162420 11.410216 10.767245 9.812464 28 C 10.434997 11.299411 11.376223 10.641058 9.766473 29 C 9.494086 10.295083 10.257365 9.451699 8.617813 30 C 8.168745 9.027524 9.058589 8.270204 7.368009 31 C 11.794473 12.610690 12.625838 11.871960 11.049509 32 H 5.015812 5.263315 5.522356 5.419059 5.114829 33 H 4.315120 5.463076 6.371372 6.249214 5.255892 34 H 1.083455 2.129217 3.399102 3.863833 3.399712 35 H 3.400005 2.144701 1.089376 2.175051 3.388291 36 H 3.947444 4.863623 4.854315 3.899636 2.687713 37 H 7.294977 8.489247 9.166261 8.793335 7.690981 38 H 9.016883 10.113475 10.591174 10.078553 9.026031 39 H 11.078738 12.067829 12.376083 11.775424 10.810038 40 H 9.909669 10.613240 10.434869 9.566231 8.822329 41 H 7.502976 8.294212 8.211660 7.350229 6.485713 42 H 4.062439 5.021582 5.109818 4.182254 2.926739 43 H 4.460128 5.698394 6.168071 5.493029 4.181490 21 22 23 24 25 21 C 0.000000 22 C 1.384049 0.000000 23 C 3.798056 2.429456 0.000000 24 C 3.533203 2.226457 1.401135 0.000000 25 C 4.809946 3.607087 2.553373 1.471687 0.000000 26 C 6.029845 4.734286 3.021495 2.509334 1.401771 27 C 7.227400 5.991110 4.406483 3.778731 2.422400 28 C 7.420662 6.334918 5.219898 4.268026 2.796562 29 C 6.474009 5.549417 4.970881 3.758564 2.422668 30 C 5.107973 4.164744 3.794785 2.479463 1.402336 31 C 8.800320 7.748980 6.624666 5.698007 4.226563 32 H 6.612181 7.822705 9.868419 10.026683 11.370396 33 H 4.659936 5.286391 6.627932 7.229705 8.674685 34 H 3.876748 4.599207 6.247285 6.584573 7.953959 35 H 6.015880 7.072171 9.158878 8.894529 9.925263 36 H 1.085042 2.090109 4.464286 3.872879 4.928419 37 H 4.844359 3.492217 1.081491 2.236800 2.942425 38 H 6.214781 4.851177 2.716693 2.747934 2.167247 39 H 8.163510 6.880975 5.061178 4.655233 3.406113 40 H 6.953642 6.190208 5.916236 4.626638 3.406796 41 H 4.475366 3.773419 4.067887 2.668585 2.149013 42 H 2.700436 3.899403 6.110559 5.917966 7.111091 43 H 2.771055 3.490835 5.224063 5.394424 6.707709 26 27 28 29 30 26 C 0.000000 27 C 1.386035 0.000000 28 C 2.411211 1.401712 0.000000 29 C 2.791680 2.428892 1.402197 0.000000 30 C 2.417447 2.791108 2.410772 1.385363 0.000000 31 C 3.717766 2.451242 1.430002 2.453288 3.718383 32 H 12.508348 13.758183 13.977451 12.975033 11.646314 33 H 9.527418 10.878609 11.437282 10.744974 9.375948 34 H 8.961291 10.242074 10.620739 9.793173 8.447616 35 H 11.171774 12.195123 12.107094 10.971915 9.829117 36 H 6.257237 7.328075 7.315548 6.221074 4.922442 37 H 2.889525 4.223398 5.272108 5.308796 4.318532 38 H 1.084686 2.129673 3.386516 3.876240 3.408356 39 H 2.148121 1.084455 2.158262 3.410871 3.875549 40 H 3.876273 3.410808 2.158622 1.084606 2.148083 41 H 3.396355 3.875196 3.397210 2.146668 1.084153 42 H 8.315437 9.464811 9.574246 8.553663 7.267458 43 H 7.718041 8.967649 9.325593 8.514262 7.189538 31 32 33 34 35 31 C 0.000000 32 H 15.336961 0.000000 33 H 12.855777 4.164478 0.000000 34 H 12.007333 5.225034 3.854654 0.000000 35 H 13.312422 6.176589 7.358266 4.266659 0.000000 36 H 8.632399 6.801170 5.440469 4.512471 5.830859 37 H 6.604310 10.707691 7.238112 6.994961 10.083598 38 H 4.579016 12.509095 9.257158 8.876443 11.452492 39 H 2.672812 14.643384 11.596042 11.055550 13.162116 40 H 2.675669 13.316819 11.373844 10.309434 11.090696 41 H 4.597017 10.898275 8.947348 7.896043 8.969129 42 H 10.896844 4.585167 3.833820 4.529171 6.147907 43 H 10.699690 5.131884 2.765091 4.511866 7.251407 36 37 38 39 40 36 H 0.000000 37 H 5.542715 0.000000 38 H 6.614431 2.218323 0.000000 39 H 8.330012 4.666293 2.452140 0.000000 40 H 6.542924 6.333890 4.960796 4.305510 0.000000 41 H 4.111101 4.801414 4.302194 4.959648 2.479742 42 H 2.680094 7.085556 8.488754 10.398071 8.890192 43 H 3.317317 6.054681 7.680485 9.790002 9.045076 41 42 43 41 H 0.000000 42 H 6.527271 0.000000 43 H 6.676257 1.782348 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): 0.3150513 0.0583377 0.0552082 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 2801.3843588580 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-83015.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= 37192323. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 574. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2851 1379. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 574. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2390 1530. Error on total polarization charges = 0.00821 SCF Done: E(RAPF) = -1753.54017657 A.U. after 2 cycles NFock= 2 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 0.000000455 0.000000032 0.000000023 2 9 -0.000001123 -0.000000448 0.000000519 3 9 -0.000000850 -0.000000033 -0.000000309 4 8 -0.000000201 0.000000003 -0.000000079 5 1 -0.000000142 -0.000000078 0.000000131 6 7 -0.000000919 0.000000215 -0.000000546 7 7 -0.000000978 0.000000277 -0.000000630 8 7 -0.000000660 0.000000188 -0.000000533 9 7 0.000000363 0.000000006 0.000000054 10 7 0.000001675 -0.000000041 0.000000475 11 6 -0.000001124 0.000000276 -0.000000614 12 6 -0.000000628 0.000000211 -0.000000547 13 6 -0.000000423 0.000000243 -0.000000432 14 6 -0.000000350 -0.000000015 -0.000000118 15 6 -0.000000641 0.000000040 0.000000014 16 6 -0.000000759 -0.000000236 0.000000196 17 6 -0.000001043 -0.000000389 0.000000327 18 6 -0.000001194 -0.000000293 0.000000312 19 6 -0.000001022 -0.000000260 0.000000220 20 6 -0.000000771 0.000000008 0.000000015 21 6 -0.000000127 0.000000063 -0.000000070 22 6 0.000000219 0.000000028 -0.000000049 23 6 0.000000765 0.000000026 0.000000157 24 6 0.000000665 0.000000001 0.000000172 25 6 0.000000907 -0.000000015 0.000000178 26 6 0.000001226 0.000000001 0.000000262 27 6 0.000001420 0.000000048 0.000000328 28 6 0.000001297 0.000000008 0.000000352 29 6 0.000000972 -0.000000084 0.000000319 30 6 0.000000770 -0.000000014 0.000000235 31 6 0.000001564 -0.000000116 0.000000212 32 1 -0.000001376 0.000000240 -0.000000679 33 1 -0.000000397 0.000000265 -0.000000497 34 1 -0.000000618 -0.000000227 0.000000233 35 1 -0.000001419 -0.000000427 0.000000439 36 1 -0.000000228 0.000000030 -0.000000123 37 1 0.000001002 -0.000000009 0.000000199 38 1 0.000001322 -0.000000000 0.000000248 39 1 0.000001680 -0.000000019 0.000000345 40 1 0.000000899 -0.000000071 0.000000247 41 1 0.000000536 -0.000000023 0.000000144 42 1 -0.000000531 0.000000267 -0.000000551 43 1 -0.000000212 0.000000320 -0.000000580 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001680 RMS 0.000000583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000149 RMS 0.000000027 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 84 DE= 1.46D-11 DEPred=-1.77D-12 R=-8.20D+00 Trust test=-8.20D+00 RLast= 2.82D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 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 --- 0.00064 0.00332 0.00482 0.00551 0.00844 Eigenvalues --- 0.01194 0.01500 0.01531 0.01707 0.01786 Eigenvalues --- 0.01818 0.01862 0.01931 0.02025 0.02064 Eigenvalues --- 0.02064 0.02102 0.02127 0.02133 0.02168 Eigenvalues --- 0.02171 0.02178 0.02201 0.02208 0.02243 Eigenvalues --- 0.02299 0.02341 0.02458 0.02478 0.02494 Eigenvalues --- 0.02528 0.03931 0.04561 0.04883 0.05496 Eigenvalues --- 0.05805 0.06264 0.06525 0.07148 0.07348 Eigenvalues --- 0.07716 0.08346 0.09458 0.11832 0.12697 Eigenvalues --- 0.15013 0.15692 0.15859 0.15933 0.15961 Eigenvalues --- 0.15994 0.16004 0.16006 0.16028 0.16068 Eigenvalues --- 0.16183 0.16647 0.18792 0.20731 0.22034 Eigenvalues --- 0.22679 0.22956 0.23058 0.23360 0.23716 Eigenvalues --- 0.23913 0.24259 0.24390 0.24755 0.24975 Eigenvalues --- 0.25049 0.25135 0.25453 0.25828 0.26016 Eigenvalues --- 0.27386 0.28301 0.31691 0.33116 0.34316 Eigenvalues --- 0.34453 0.34655 0.34971 0.35218 0.35324 Eigenvalues --- 0.35358 0.35385 0.35444 0.35537 0.35733 Eigenvalues --- 0.35832 0.35924 0.36310 0.37146 0.39799 Eigenvalues --- 0.40413 0.40885 0.41340 0.41760 0.42378 Eigenvalues --- 0.43104 0.44085 0.44801 0.45546 0.45710 Eigenvalues --- 0.46202 0.46533 0.46783 0.47135 0.48524 Eigenvalues --- 0.49454 0.49975 0.51601 0.51927 0.52164 Eigenvalues --- 0.53326 0.54172 0.54647 0.55966 0.57029 Eigenvalues --- 0.59870 0.66153 1.26351 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-1.13413964D-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: 0.31248 0.68752 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000602 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35230 -0.00000 -0.00000 -0.00000 -0.00000 3.35230 R2 3.19339 0.00000 0.00000 0.00000 0.00000 3.19339 R3 2.54305 0.00000 -0.00000 -0.00000 -0.00000 2.54304 R4 2.58660 -0.00000 0.00000 -0.00000 -0.00000 2.58660 R5 1.82708 -0.00000 -0.00000 -0.00000 -0.00000 1.82708 R6 2.66304 0.00000 -0.00000 -0.00000 -0.00000 2.66304 R7 2.56909 0.00000 -0.00000 0.00000 0.00000 2.56909 R8 2.49445 -0.00000 0.00000 -0.00000 -0.00000 2.49445 R9 2.55544 0.00000 -0.00000 0.00000 0.00000 2.55544 R10 2.49580 -0.00000 0.00000 -0.00000 -0.00000 2.49580 R11 2.54688 -0.00000 -0.00000 -0.00000 -0.00000 2.54688 R12 2.72366 0.00000 0.00000 0.00000 0.00000 2.72366 R13 2.53348 0.00000 -0.00000 0.00000 -0.00000 2.53348 R14 2.53435 0.00000 0.00000 0.00000 0.00000 2.53435 R15 2.19709 0.00000 -0.00000 0.00000 0.00000 2.19709 R16 2.04404 0.00000 -0.00000 0.00000 0.00000 2.04404 R17 2.04140 -0.00000 0.00000 -0.00000 -0.00000 2.04140 R18 2.92738 0.00000 -0.00000 0.00000 -0.00000 2.92738 R19 2.05601 0.00000 -0.00000 0.00000 0.00000 2.05601 R20 2.06534 -0.00000 0.00000 -0.00000 -0.00000 2.06534 R21 2.96235 0.00000 0.00000 0.00000 0.00000 2.96235 R22 2.79145 -0.00000 -0.00000 -0.00000 -0.00000 2.79145 R23 2.64309 0.00000 0.00000 0.00000 0.00000 2.64309 R24 2.63805 -0.00000 0.00000 -0.00000 -0.00000 2.63805 R25 2.62223 0.00000 -0.00000 0.00000 -0.00000 2.62223 R26 2.04743 0.00000 -0.00000 0.00000 0.00000 2.04743 R27 2.64128 0.00000 0.00000 0.00000 0.00000 2.64128 R28 2.60673 0.00000 -0.00000 0.00000 0.00000 2.60673 R29 2.05862 0.00000 -0.00000 0.00000 0.00000 2.05862 R30 2.58296 -0.00000 0.00000 -0.00000 -0.00000 2.58296 R31 2.61547 -0.00000 0.00000 -0.00000 0.00000 2.61547 R32 2.05043 -0.00000 0.00000 -0.00000 -0.00000 2.05043 R33 2.64776 -0.00000 0.00000 -0.00000 -0.00000 2.64776 R34 2.04372 0.00000 0.00000 0.00000 0.00000 2.04372 R35 2.78109 -0.00000 0.00000 -0.00000 0.00000 2.78109 R36 2.64896 -0.00000 0.00000 -0.00000 -0.00000 2.64896 R37 2.65003 -0.00000 0.00000 -0.00000 0.00000 2.65003 R38 2.61923 -0.00000 -0.00000 -0.00000 -0.00000 2.61923 R39 2.04976 0.00000 -0.00000 0.00000 -0.00000 2.04976 R40 2.64885 -0.00000 -0.00000 -0.00000 -0.00000 2.64885 R41 2.04932 -0.00000 -0.00000 0.00000 -0.00000 2.04932 R42 2.64977 -0.00000 -0.00000 -0.00000 -0.00000 2.64977 R43 2.70231 -0.00000 -0.00000 -0.00000 -0.00000 2.70231 R44 2.61796 -0.00000 -0.00000 -0.00000 -0.00000 2.61796 R45 2.04961 -0.00000 -0.00000 -0.00000 -0.00000 2.04961 R46 2.04875 0.00000 -0.00000 0.00000 -0.00000 2.04875 A1 1.55406 0.00000 0.00000 -0.00000 0.00000 1.55406 A2 1.90318 -0.00000 0.00000 -0.00000 -0.00000 1.90318 A3 1.78730 0.00000 0.00000 0.00000 0.00000 1.78730 A4 1.78511 -0.00000 0.00000 -0.00000 -0.00000 1.78511 A5 1.91530 0.00000 -0.00000 0.00000 0.00000 1.91530 A6 2.11135 -0.00000 -0.00000 -0.00000 -0.00000 2.11135 A7 2.25599 0.00000 0.00000 -0.00000 -0.00000 2.25599 A8 1.95899 0.00000 0.00000 0.00000 0.00000 1.95899 A9 2.01127 -0.00000 -0.00000 0.00000 -0.00000 2.01127 A10 2.15100 0.00000 0.00000 -0.00000 0.00000 2.15100 A11 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 A12 1.92579 -0.00000 0.00000 -0.00000 -0.00000 1.92579 A13 2.21563 0.00000 -0.00000 0.00000 0.00000 2.21563 A14 2.14177 -0.00000 -0.00000 0.00000 0.00000 2.14177 A15 1.96121 -0.00000 -0.00000 -0.00000 -0.00000 1.96121 A16 1.87759 -0.00000 -0.00000 -0.00000 -0.00000 1.87759 A17 1.90844 0.00000 -0.00000 0.00000 0.00000 1.90844 A18 1.92025 -0.00000 0.00000 -0.00000 0.00000 1.92025 A19 1.88301 0.00000 -0.00000 0.00000 0.00000 1.88301 A20 1.91322 0.00000 -0.00000 0.00000 0.00000 1.91322 A21 1.83668 0.00000 0.00000 0.00000 0.00000 1.83668 A22 1.95111 -0.00000 0.00000 0.00000 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0.00000 3.13674 D77 -3.12697 -0.00000 -0.00000 -0.00000 -0.00000 -3.12697 D78 0.00386 -0.00000 -0.00000 -0.00000 -0.00000 0.00386 D79 -3.07753 -0.00000 -0.00001 -0.00000 -0.00001 -3.07754 D80 0.06396 -0.00000 -0.00001 0.00000 -0.00001 0.06396 D81 0.07538 -0.00000 -0.00001 -0.00000 -0.00001 0.07537 D82 -3.06631 -0.00000 -0.00001 -0.00000 -0.00001 -3.06632 D83 -3.13895 0.00000 -0.00000 0.00000 -0.00000 -3.13895 D84 0.00829 -0.00000 -0.00000 -0.00000 -0.00000 0.00829 D85 0.00274 0.00000 -0.00000 -0.00000 -0.00000 0.00274 D86 -3.13320 -0.00000 -0.00000 -0.00000 -0.00000 -3.13320 D87 3.13923 0.00000 0.00000 -0.00000 0.00000 3.13923 D88 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D89 -0.00245 0.00000 0.00000 -0.00000 0.00000 -0.00245 D90 3.14026 -0.00000 0.00000 -0.00000 0.00000 3.14026 D91 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D92 -3.14069 -0.00000 -0.00000 -0.00000 -0.00000 -3.14069 D93 3.13505 0.00000 0.00000 0.00000 0.00000 3.13505 D94 -0.00463 0.00000 0.00000 0.00000 0.00000 -0.00463 D95 -0.00102 0.00000 0.00000 -0.00000 0.00000 -0.00102 D96 3.14135 0.00000 -0.00000 -0.00000 -0.00000 3.14135 D97 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D98 -0.00215 0.00000 0.00000 0.00000 0.00000 -0.00215 D99 0.00130 0.00000 -0.00000 0.00000 -0.00000 0.00130 D100 -3.14099 0.00000 -0.00000 0.00000 0.00000 -3.14099 D101 -3.14107 0.00000 0.00000 -0.00000 0.00000 -3.14107 D102 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D103 0.00045 -0.00000 -0.00000 0.00000 -0.00000 0.00045 D104 3.14091 0.00000 -0.00000 0.00000 -0.00000 3.14091 D105 -3.14043 -0.00000 -0.00000 -0.00000 -0.00000 -3.14043 D106 0.00003 0.00000 -0.00000 -0.00000 -0.00000 0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000037 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-2.963166D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188308 5.347829 7.722857 2 9 0 -0.344096 7.422908 1.453283 3 9 0 2.950013 10.166725 4.809991 4 8 0 2.719524 5.927454 5.037974 5 1 0 1.771463 5.742807 4.994543 6 7 0 5.179230 6.080576 1.628699 7 7 0 4.919258 8.144664 2.520671 8 7 0 4.750544 7.192482 3.465950 9 7 0 1.879734 7.719599 8.749509 10 7 0 -0.096607 9.160462 15.950380 11 6 0 5.173795 7.427114 1.441487 12 6 0 4.904918 5.972065 2.915322 13 6 0 4.413375 7.545206 4.822136 14 6 0 2.912828 7.320034 5.134174 15 6 0 2.012012 8.104090 4.118703 16 6 0 1.196084 7.402882 3.224928 17 6 0 0.435483 8.112364 2.306438 18 6 0 0.408442 9.509770 2.296062 19 6 0 1.248409 10.183506 3.158237 20 6 0 2.047290 9.496761 4.029116 21 6 0 2.560827 7.839703 6.471362 22 6 0 2.201595 7.117192 7.595872 23 6 0 1.753339 5.496161 9.349035 24 6 0 1.635891 6.839037 9.731223 25 6 0 1.266571 7.314691 11.074062 26 6 0 1.078592 6.427625 12.143051 27 6 0 0.727840 6.898030 13.398752 28 6 0 0.560138 8.274455 13.603996 29 6 0 0.748099 9.170786 12.542196 30 6 0 1.098258 8.689875 11.291060 31 6 0 0.198001 8.763484 14.898065 32 1 0 5.368845 7.893626 0.485290 33 1 0 4.809614 5.058636 3.484119 34 1 0 1.179775 6.320362 3.182978 35 1 0 -0.313667 10.013221 1.654318 36 1 0 2.573269 8.916985 6.600304 37 1 0 1.594800 4.613722 9.953841 38 1 0 1.209383 5.359457 12.007200 39 1 0 0.584671 6.206685 14.221909 40 1 0 0.618318 10.235442 12.703554 41 1 0 1.245118 9.375147 10.463882 42 1 0 4.669887 8.593165 4.962550 43 1 0 4.995828 6.929218 5.511920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072947 0.000000 3 F 5.682142 5.444922 0.000000 4 O 2.797633 4.946934 4.251649 0.000000 5 H 2.788094 4.454082 4.581930 0.966850 0.000000 6 N 6.827978 5.686805 5.637964 4.206751 4.801653 7 N 6.507158 5.418777 3.634232 4.011442 4.668787 8 N 5.299911 5.482634 3.727530 2.862970 3.648709 9 N 2.602791 7.633372 4.759593 4.206248 4.244903 10 N 9.351424 14.602951 11.593219 11.724484 11.627571 11 C 7.258936 5.517905 4.878267 4.605121 5.199707 12 C 5.557160 5.638675 5.000660 3.046898 3.767527 13 C 4.265392 5.830751 3.002322 2.352199 3.202821 14 C 3.334036 4.916004 2.865331 1.409220 1.951885 15 C 4.540702 3.622115 2.369006 2.466450 2.529944 16 C 5.043721 2.347612 3.636965 2.790142 2.493682 17 C 6.328716 1.345721 4.100126 4.177554 3.824337 18 C 7.066808 2.373096 3.634695 5.068744 4.830076 19 C 6.715872 3.614394 2.371503 4.879710 4.833779 20 C 5.556729 4.080994 1.368768 3.769568 3.885910 21 C 2.813262 5.813211 2.885594 2.395096 2.683480 22 C 1.773963 6.656231 4.197728 2.868200 2.973359 23 C 1.689869 8.393718 6.621867 4.439006 4.361510 24 C 2.561718 8.531444 6.084319 4.902227 4.863768 25 C 3.993585 9.755273 7.085666 6.361593 6.299706 26 C 4.683540 10.829856 8.441377 7.309237 7.214583 27 C 6.062332 12.004948 9.454588 8.649360 8.547188 28 C 6.767856 12.214033 9.307347 9.140465 9.055343 29 C 6.317851 11.278829 8.101069 8.409464 8.352568 30 C 5.008947 10.023345 6.900314 7.025706 6.984593 31 C 8.192169 13.522322 10.550445 10.565157 10.472823 32 H 8.305376 5.813457 5.451676 5.622426 6.156342 33 H 4.992172 6.022856 5.595411 2.745503 3.461189 34 H 4.751154 2.555315 4.536013 2.442583 1.991339 35 H 8.053131 2.598281 4.542404 6.110880 5.808726 36 H 3.761275 6.102058 2.215628 3.376323 3.646473 37 H 2.422490 9.160259 7.689710 5.211204 5.089271 38 H 4.394773 10.865372 8.828331 7.153549 7.045584 39 H 6.748849 12.860001 10.481458 9.432933 9.314931 40 H 7.152690 11.636374 8.231031 9.040738 8.996798 41 H 4.962067 9.355626 5.958166 6.595524 6.586699 42 H 4.930490 6.230930 2.336093 3.303880 4.065271 43 H 3.907838 6.725404 3.893522 2.531742 3.474447 6 7 8 9 10 6 N 0.000000 7 N 2.263551 0.000000 8 N 2.189885 1.352283 0.000000 9 N 8.017419 6.943905 6.036174 0.000000 10 N 15.570186 14.371772 13.536204 7.604903 0.000000 11 C 1.359502 1.320721 2.081500 8.021444 15.533499 12 C 1.320008 2.208199 1.347753 6.800246 14.321098 13 C 3.595791 2.431462 1.441298 4.676966 12.115560 14 C 4.354445 3.396495 2.485245 3.781214 11.376914 15 C 4.508436 3.317745 2.959167 4.648623 12.064443 16 C 4.490199 3.861119 3.568829 5.575723 12.911130 17 C 5.204866 4.489007 4.561842 6.614627 13.694480 18 C 5.913135 4.718201 5.058884 6.856850 13.668119 19 C 5.884291 4.247176 4.615827 6.142616 12.903279 20 C 5.219327 3.514509 3.596448 5.046631 12.117175 21 C 5.779442 4.611200 3.774422 2.380812 9.932680 22 C 6.748929 5.847996 4.853769 1.340659 8.902499 23 C 8.466514 7.978983 6.816996 2.306314 7.773490 24 C 8.875889 8.029770 7.005685 1.341122 6.860647 25 C 10.297904 9.337638 8.368774 2.437923 5.389211 26 C 11.291026 10.501863 9.453059 3.718488 4.831692 27 C 12.610204 11.724109 10.720513 4.859763 3.508435 28 C 13.021400 11.910452 11.023164 5.061150 2.592651 29 C 12.177387 10.903324 10.114915 4.215569 3.511317 30 C 10.808514 9.582119 8.764344 2.830480 4.833055 31 C 14.425211 13.261715 12.405118 6.459308 1.162649 32 H 2.151857 2.099506 3.123817 8.972263 16.451293 33 H 2.150246 3.234783 2.134740 6.587052 14.010840 34 H 4.297548 4.213130 3.686604 5.782221 13.141609 35 H 6.755610 5.623662 6.073286 7.772608 14.323117 36 H 6.289126 4.769019 4.187912 2.556131 9.726841 37 H 9.181927 8.875336 7.661687 3.343363 7.713117 38 H 11.135214 10.560056 9.426174 4.078259 5.630445 39 H 13.405775 12.627881 11.576569 5.823509 3.489492 40 H 12.677431 11.249913 10.567319 4.853361 3.494077 41 H 10.217235 8.837873 8.125460 2.466303 5.652254 42 H 4.205603 2.495218 2.051398 4.784259 11.990567 43 H 3.979099 3.229666 2.077370 4.562536 11.826783 11 12 13 14 15 11 C 0.000000 12 C 2.088457 0.000000 13 C 3.467127 2.520382 0.000000 14 C 4.331209 3.272423 1.549100 0.000000 15 C 4.197934 3.789797 2.563925 1.567608 0.000000 16 C 4.359292 3.987297 3.594758 2.568909 1.398665 17 C 4.865111 4.992742 4.740678 3.842020 2.402044 18 C 5.270326 5.754749 5.126407 4.372845 2.805244 19 C 5.094465 5.582590 4.443669 3.856694 2.414448 20 C 4.555687 4.672264 3.167933 2.590067 1.395995 21 C 5.683087 4.650619 2.497721 1.477170 2.430248 22 C 6.841526 5.525108 3.573343 2.570400 3.619477 23 C 8.829350 7.179944 5.636239 4.736664 5.850178 24 C 9.032292 7.608855 5.684384 4.795287 5.765605 25 C 10.395457 9.033563 7.003006 6.163802 7.039592 26 C 11.501875 9.999964 8.121918 7.299669 8.250574 27 C 12.768031 11.322883 9.357368 8.558943 9.445792 28 C 13.035736 11.765452 9.617708 8.842168 9.597278 29 C 12.076958 10.963014 8.699201 7.936632 8.584321 30 C 10.733994 9.593233 7.358481 6.563258 7.254019 31 C 14.409160 13.173200 10.989901 10.236571 10.950803 32 H 1.081662 3.132520 4.454498 5.288966 4.951193 33 H 3.148755 1.080261 2.851372 3.381479 4.183785 34 H 4.495540 3.750952 3.826650 2.794635 2.179423 35 H 6.070048 6.719725 6.202507 5.456457 3.889313 36 H 5.966224 5.261961 2.903385 2.194330 2.670983 37 H 9.653214 7.895741 6.547699 5.682474 6.812163 38 H 11.472840 9.833337 8.165060 7.347385 8.390805 39 H 13.634099 12.106134 10.237497 9.447051 10.378449 40 H 12.468890 11.504817 9.151862 8.429703 8.954592 41 H 10.031597 9.052947 6.724272 5.950674 6.516518 42 H 3.743191 3.334149 1.087995 2.176597 2.831179 43 H 4.104631 2.768885 1.092930 2.152747 3.496361 16 17 18 19 20 16 C 0.000000 17 C 1.387625 0.000000 18 C 2.433546 1.397706 0.000000 19 C 2.781916 2.382445 1.379424 0.000000 20 C 2.399083 2.735342 2.385260 1.366844 0.000000 21 C 3.548616 4.683805 4.985480 4.265285 2.995685 22 C 4.494199 5.664595 6.085049 5.477541 4.290444 23 C 6.438231 7.627545 8.225706 7.781526 6.662788 24 C 6.545474 7.628222 7.995064 7.385104 6.304503 25 C 7.849947 8.842976 9.088896 8.419663 7.416348 26 C 8.972060 10.000544 10.339821 9.739731 8.728912 27 C 10.197099 11.162415 11.410211 10.767242 9.812463 28 C 10.434995 11.299408 11.376220 10.641056 9.766472 29 C 9.494086 10.295083 10.257365 9.451699 8.617813 30 C 8.168746 9.027525 9.058590 8.270205 7.368009 31 C 11.794471 12.610687 12.625835 11.871958 11.049507 32 H 5.015813 5.263316 5.522356 5.419058 5.114829 33 H 4.315120 5.463077 6.371372 6.249214 5.255892 34 H 1.083455 2.129217 3.399102 3.863833 3.399712 35 H 3.400005 2.144701 1.089376 2.175052 3.388291 36 H 3.947444 4.863623 4.854314 3.899635 2.687713 37 H 7.294975 8.489245 9.166259 8.793334 7.690980 38 H 9.016877 10.113467 10.591167 10.078548 9.026029 39 H 11.078732 12.067821 12.376075 11.775419 10.810036 40 H 9.909671 10.613243 10.434872 9.566232 8.822329 41 H 7.502979 8.294216 8.211664 7.350232 6.485714 42 H 4.062439 5.021582 5.109818 4.182254 2.926739 43 H 4.460128 5.698395 6.168071 5.493029 4.181490 21 22 23 24 25 21 C 0.000000 22 C 1.384049 0.000000 23 C 3.798056 2.429456 0.000000 24 C 3.533203 2.226457 1.401135 0.000000 25 C 4.809946 3.607087 2.553373 1.471687 0.000000 26 C 6.029845 4.734287 3.021495 2.509334 1.401771 27 C 7.227400 5.991110 4.406483 3.778731 2.422400 28 C 7.420662 6.334918 5.219898 4.268026 2.796562 29 C 6.474009 5.549417 4.970881 3.758564 2.422668 30 C 5.107972 4.164744 3.794786 2.479463 1.402336 31 C 8.800320 7.748979 6.624667 5.698007 4.226563 32 H 6.612181 7.822705 9.868420 10.026683 11.370397 33 H 4.659936 5.286391 6.627933 7.229706 8.674686 34 H 3.876748 4.599206 6.247283 6.584571 7.953958 35 H 6.015880 7.072170 9.158876 8.894526 9.925260 36 H 1.085042 2.090109 4.464286 3.872879 4.928419 37 H 4.844359 3.492217 1.081491 2.236801 2.942425 38 H 6.214782 4.851178 2.716692 2.747934 2.167247 39 H 8.163511 6.880975 5.061178 4.655233 3.406113 40 H 6.953641 6.190207 5.916237 4.626638 3.406796 41 H 4.475365 3.773419 4.067887 2.668585 2.149013 42 H 2.700436 3.899404 6.110560 5.917967 7.111092 43 H 2.771055 3.490836 5.224064 5.394426 6.707710 26 27 28 29 30 26 C 0.000000 27 C 1.386035 0.000000 28 C 2.411211 1.401712 0.000000 29 C 2.791680 2.428892 1.402197 0.000000 30 C 2.417447 2.791108 2.410772 1.385363 0.000000 31 C 3.717766 2.451242 1.430002 2.453287 3.718383 32 H 12.508350 13.758185 13.977451 12.975031 11.646312 33 H 9.527421 10.878612 11.437283 10.744973 9.375947 34 H 8.961286 10.242070 10.620737 9.793173 8.447617 35 H 11.171768 12.195117 12.107090 10.971916 9.829118 36 H 6.257237 7.328075 7.315548 6.221073 4.922441 37 H 2.889525 4.223399 5.272108 5.308797 4.318533 38 H 1.084686 2.129673 3.386516 3.876240 3.408356 39 H 2.148121 1.084455 2.158262 3.410871 3.875549 40 H 3.876273 3.410808 2.158622 1.084606 2.148083 41 H 3.396355 3.875196 3.397210 2.146668 1.084153 42 H 8.315441 9.464815 9.574246 8.553661 7.267456 43 H 7.718046 8.967654 9.325594 8.514260 7.189536 31 32 33 34 35 31 C 0.000000 32 H 15.336961 0.000000 33 H 12.855778 4.164478 0.000000 34 H 12.007331 5.225034 3.854655 0.000000 35 H 13.312418 6.176589 7.358266 4.266659 0.000000 36 H 8.632398 6.801169 5.440469 4.512471 5.830858 37 H 6.604311 10.707691 7.238113 6.994959 10.083596 38 H 4.579016 12.509099 9.257164 8.876436 11.452483 39 H 2.672812 14.643387 11.596046 11.055545 13.162107 40 H 2.675669 13.316817 11.373842 10.309436 11.090699 41 H 4.597017 10.898272 8.947345 7.896046 8.969134 42 H 10.896845 4.585167 3.833820 4.529171 6.147908 43 H 10.699692 5.131884 2.765091 4.511866 7.251407 36 37 38 39 40 36 H 0.000000 37 H 5.542715 0.000000 38 H 6.614433 2.218322 0.000000 39 H 8.330013 4.666293 2.452140 0.000000 40 H 6.542922 6.333891 4.960796 4.305510 0.000000 41 H 4.111099 4.801415 4.302194 4.959648 2.479742 42 H 2.680094 7.085556 8.488760 10.398077 8.890188 43 H 3.317317 6.054682 7.680494 9.790009 9.045072 41 42 43 41 H 0.000000 42 H 6.527265 0.000000 43 H 6.676251 1.782348 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): 0.3150512 0.0583377 0.0552083 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 2801.3843875573 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-83015.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= 37192323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 729. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3468 1169. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 729. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 1958 1841. Error on total polarization charges = 0.00821 SCF Done: E(RAPF) = -1753.54017657 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 0.000000441 0.000000015 0.000000075 2 9 -0.000001108 -0.000000441 0.000000533 3 9 -0.000000698 0.000000094 -0.000000176 4 8 -0.000000173 0.000000044 -0.000000068 5 1 -0.000000188 -0.000000110 0.000000124 6 7 -0.000000907 0.000000260 -0.000000625 7 7 -0.000000986 0.000000199 -0.000000567 8 7 -0.000000673 0.000000264 -0.000000511 9 7 0.000000368 0.000000019 0.000000052 10 7 0.000001694 -0.000000068 0.000000406 11 6 -0.000001114 0.000000219 -0.000000630 12 6 -0.000000631 0.000000275 -0.000000528 13 6 -0.000000434 0.000000220 -0.000000485 14 6 -0.000000320 0.000000090 -0.000000185 15 6 -0.000000652 -0.000000182 0.000000027 16 6 -0.000000731 -0.000000193 0.000000216 17 6 -0.000001006 -0.000000284 0.000000357 18 6 -0.000001200 -0.000000350 0.000000331 19 6 -0.000001165 -0.000000177 0.000000053 20 6 -0.000000879 -0.000000139 -0.000000047 21 6 -0.000000121 0.000000026 -0.000000099 22 6 0.000000190 0.000000016 0.000000039 23 6 0.000000772 -0.000000009 0.000000120 24 6 0.000000689 0.000000004 0.000000102 25 6 0.000000897 -0.000000003 0.000000199 26 6 0.000001232 -0.000000016 0.000000256 27 6 0.000001438 -0.000000052 0.000000313 28 6 0.000001313 -0.000000057 0.000000307 29 6 0.000000983 -0.000000012 0.000000227 30 6 0.000000784 -0.000000025 0.000000171 31 6 0.000001493 -0.000000013 0.000000467 32 1 -0.000001375 0.000000238 -0.000000671 33 1 -0.000000400 0.000000229 -0.000000480 34 1 -0.000000618 -0.000000202 0.000000238 35 1 -0.000001377 -0.000000446 0.000000471 36 1 -0.000000229 0.000000052 -0.000000117 37 1 0.000001004 0.000000012 0.000000186 38 1 0.000001342 0.000000011 0.000000256 39 1 0.000001697 -0.000000015 0.000000368 40 1 0.000000870 -0.000000036 0.000000261 41 1 0.000000513 -0.000000029 0.000000149 42 1 -0.000000529 0.000000259 -0.000000543 43 1 -0.000000207 0.000000315 -0.000000569 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001697 RMS 0.000000583 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 0.000000014 Search for a local minimum. Step number 85 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 85 DE= 2.46D-11 DEPred=-2.96D-12 R=-8.29D+00 Trust test=-8.29D+00 RLast= 1.94D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 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 --- 0.00065 0.00325 0.00482 0.00549 0.00837 Eigenvalues --- 0.01193 0.01501 0.01530 0.01707 0.01786 Eigenvalues --- 0.01818 0.01879 0.01933 0.02026 0.02063 Eigenvalues --- 0.02064 0.02107 0.02127 0.02132 0.02169 Eigenvalues --- 0.02171 0.02181 0.02201 0.02207 0.02270 Eigenvalues --- 0.02299 0.02340 0.02458 0.02478 0.02495 Eigenvalues --- 0.02529 0.03936 0.04547 0.04880 0.05497 Eigenvalues --- 0.05804 0.06282 0.06523 0.07205 0.07351 Eigenvalues --- 0.07715 0.08345 0.09444 0.11932 0.12708 Eigenvalues --- 0.15019 0.15688 0.15850 0.15931 0.15961 Eigenvalues --- 0.15994 0.16004 0.16006 0.16025 0.16067 Eigenvalues --- 0.16196 0.16692 0.18819 0.20782 0.22034 Eigenvalues --- 0.22684 0.22956 0.23046 0.23335 0.23711 Eigenvalues --- 0.23912 0.24242 0.24389 0.24744 0.24982 Eigenvalues --- 0.25049 0.25125 0.25454 0.25825 0.26004 Eigenvalues --- 0.27381 0.28313 0.31690 0.33116 0.34316 Eigenvalues --- 0.34446 0.34663 0.34971 0.35218 0.35326 Eigenvalues --- 0.35357 0.35385 0.35445 0.35537 0.35735 Eigenvalues --- 0.35836 0.35924 0.36315 0.37123 0.39794 Eigenvalues --- 0.40325 0.40872 0.41458 0.41743 0.42383 Eigenvalues --- 0.43119 0.43961 0.44759 0.45545 0.45736 Eigenvalues --- 0.46239 0.46533 0.46781 0.47141 0.48481 Eigenvalues --- 0.49464 0.50017 0.51552 0.51974 0.52220 Eigenvalues --- 0.53325 0.54187 0.54638 0.55981 0.57051 Eigenvalues --- 0.59862 0.66149 1.26334 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-1.26972930D-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= 6.48772611D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001109 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35230 0.00000 0.00000 0.00000 0.00000 3.35230 R2 3.19339 -0.00000 0.00000 -0.00000 -0.00000 3.19339 R3 2.54304 -0.00000 0.00000 -0.00000 -0.00000 2.54304 R4 2.58660 0.00000 0.00000 0.00000 0.00000 2.58660 R5 1.82708 0.00000 0.00000 0.00000 0.00000 1.82708 R6 2.66304 -0.00000 0.00000 0.00000 0.00000 2.66304 R7 2.56909 -0.00000 0.00000 -0.00000 -0.00000 2.56909 R8 2.49445 0.00000 0.00000 0.00000 0.00000 2.49445 R9 2.55544 -0.00000 0.00000 -0.00000 -0.00000 2.55544 R10 2.49580 0.00000 0.00000 0.00000 0.00000 2.49580 R11 2.54688 0.00000 0.00000 0.00000 0.00000 2.54688 R12 2.72366 -0.00000 0.00000 -0.00000 -0.00000 2.72366 R13 2.53348 -0.00000 0.00000 0.00000 0.00000 2.53348 R14 2.53435 -0.00000 0.00000 -0.00000 -0.00000 2.53435 R15 2.19709 -0.00000 0.00000 -0.00000 -0.00000 2.19709 R16 2.04404 -0.00000 0.00000 -0.00000 -0.00000 2.04404 R17 2.04140 0.00000 0.00000 0.00000 0.00000 2.04140 R18 2.92738 -0.00000 0.00000 0.00000 0.00000 2.92738 R19 2.05601 -0.00000 0.00000 -0.00000 -0.00000 2.05601 R20 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R21 2.96235 -0.00000 0.00000 -0.00000 -0.00000 2.96235 R22 2.79145 0.00000 0.00000 0.00000 0.00000 2.79145 R23 2.64309 -0.00000 0.00000 -0.00000 -0.00000 2.64309 R24 2.63805 0.00000 0.00000 0.00000 0.00000 2.63805 R25 2.62223 -0.00000 0.00000 -0.00000 -0.00000 2.62223 R26 2.04743 -0.00000 0.00000 -0.00000 -0.00000 2.04743 R27 2.64128 -0.00000 0.00000 -0.00000 -0.00000 2.64128 R28 2.60673 -0.00000 0.00000 -0.00000 -0.00000 2.60673 R29 2.05862 -0.00000 0.00000 -0.00000 -0.00000 2.05862 R30 2.58296 0.00000 0.00000 0.00000 0.00000 2.58296 R31 2.61547 0.00000 0.00000 -0.00000 -0.00000 2.61547 R32 2.05043 0.00000 0.00000 0.00000 0.00000 2.05043 R33 2.64776 0.00000 0.00000 0.00000 0.00000 2.64776 R34 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04372 R35 2.78109 0.00000 0.00000 -0.00000 -0.00000 2.78109 R36 2.64896 0.00000 0.00000 0.00000 0.00000 2.64896 R37 2.65003 0.00000 0.00000 -0.00000 -0.00000 2.65003 R38 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R39 2.04976 -0.00000 0.00000 0.00000 0.00000 2.04976 R40 2.64885 0.00000 0.00000 0.00000 0.00000 2.64885 R41 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 R42 2.64977 0.00000 0.00000 0.00000 0.00000 2.64977 R43 2.70231 0.00000 0.00000 0.00000 0.00000 2.70231 R44 2.61796 0.00000 0.00000 0.00000 0.00000 2.61796 R45 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R46 2.04875 -0.00000 0.00000 0.00000 0.00000 2.04875 A1 1.55406 -0.00000 0.00000 -0.00000 -0.00000 1.55406 A2 1.90318 0.00000 0.00000 0.00000 0.00000 1.90318 A3 1.78730 -0.00000 0.00000 -0.00000 -0.00000 1.78730 A4 1.78511 0.00000 0.00000 0.00000 0.00000 1.78511 A5 1.91530 -0.00000 0.00000 -0.00000 -0.00000 1.91530 A6 2.11135 0.00000 0.00000 0.00000 0.00000 2.11135 A7 2.25599 0.00000 0.00000 0.00000 0.00000 2.25599 A8 1.95899 -0.00000 0.00000 -0.00000 -0.00000 1.95899 A9 2.01127 -0.00000 0.00000 -0.00000 -0.00000 2.01127 A10 2.15100 -0.00000 0.00000 -0.00000 -0.00000 2.15100 A11 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 A12 1.92579 0.00000 0.00000 0.00000 0.00000 1.92579 A13 2.21563 -0.00000 0.00000 -0.00000 -0.00000 2.21563 A14 2.14177 -0.00000 0.00000 -0.00000 -0.00000 2.14177 A15 1.96121 0.00000 0.00000 0.00000 0.00000 1.96121 A16 1.87759 -0.00000 0.00000 0.00000 0.00000 1.87759 A17 1.90844 -0.00000 0.00000 -0.00000 -0.00000 1.90844 A18 1.92025 0.00000 0.00000 -0.00000 -0.00000 1.92025 A19 1.88301 -0.00000 0.00000 -0.00000 -0.00000 1.88301 A20 1.91322 -0.00000 0.00000 -0.00000 -0.00000 1.91322 A21 1.83668 -0.00000 0.00000 -0.00000 -0.00000 1.83668 A22 1.95111 -0.00000 0.00000 -0.00000 -0.00000 1.95111 A23 1.95709 0.00000 0.00000 -0.00000 -0.00000 1.95709 A24 1.93205 0.00000 0.00000 0.00000 0.00000 1.93205 A25 1.94124 0.00000 0.00000 -0.00000 -0.00000 1.94124 A26 1.84783 -0.00000 0.00000 0.00000 0.00000 1.84783 A27 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A28 2.12471 0.00000 0.00000 0.00000 0.00000 2.12471 A29 2.06449 -0.00000 0.00000 -0.00000 -0.00000 2.06449 A30 2.07877 0.00000 0.00000 0.00000 0.00000 2.07877 A31 2.13463 -0.00000 0.00000 -0.00000 -0.00000 2.13463 A32 2.06800 -0.00000 0.00000 0.00000 0.00000 2.06800 A33 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 A34 2.09014 -0.00000 0.00000 -0.00000 -0.00000 2.09014 A35 2.12551 0.00000 0.00000 0.00000 0.00000 2.12551 A36 2.06223 0.00000 0.00000 0.00000 0.00000 2.06223 A37 2.07059 0.00000 0.00000 -0.00000 -0.00000 2.07059 A38 2.14851 -0.00000 0.00000 -0.00000 -0.00000 2.14851 A39 2.10451 -0.00000 0.00000 -0.00000 -0.00000 2.10451 A40 2.05822 0.00000 0.00000 -0.00000 -0.00000 2.05822 A41 2.09790 -0.00000 0.00000 -0.00000 -0.00000 2.09790 A42 2.12628 0.00000 0.00000 0.00000 0.00000 2.12628 A43 2.23152 0.00000 0.00000 0.00000 0.00000 2.23152 A44 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 A45 2.00945 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2.09332 A64 2.09530 -0.00000 0.00000 0.00000 0.00000 2.09530 A65 2.09279 0.00000 0.00000 -0.00000 -0.00000 2.09279 A66 2.09509 0.00000 0.00000 -0.00000 -0.00000 2.09509 A67 2.08961 -0.00000 0.00000 -0.00000 -0.00000 2.08961 A68 2.09299 -0.00000 0.00000 -0.00000 -0.00000 2.09299 A69 2.10059 0.00000 0.00000 0.00000 0.00000 2.10059 A70 2.10656 0.00000 0.00000 -0.00000 -0.00000 2.10656 A71 2.07776 0.00000 0.00000 0.00000 0.00000 2.07776 A72 2.09887 -0.00000 0.00000 0.00000 0.00000 2.09887 A73 3.14103 -0.00000 0.00000 0.00000 0.00000 3.14103 A74 3.14140 0.00000 0.00000 -0.00000 -0.00000 3.14140 D1 -0.00587 -0.00000 0.00000 -0.00000 -0.00000 -0.00587 D2 3.08322 -0.00000 0.00000 -0.00000 -0.00000 3.08322 D3 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00002 D4 3.13368 0.00000 0.00000 -0.00000 -0.00000 3.13367 D5 -2.88767 -0.00000 0.00000 -0.00000 -0.00000 -2.88767 D6 -0.78937 0.00000 0.00000 -0.00000 -0.00000 -0.78937 D7 1.28275 -0.00000 0.00000 0.00000 0.00000 1.28275 D8 0.00254 -0.00000 0.00000 -0.00000 -0.00000 0.00254 D9 3.13691 -0.00000 0.00000 -0.00000 -0.00000 3.13691 D10 -0.00479 0.00000 0.00000 0.00000 0.00000 -0.00479 D11 3.13760 0.00000 0.00000 0.00000 0.00000 3.13760 D12 -0.00371 -0.00000 0.00000 -0.00000 -0.00000 -0.00371 D13 -3.11301 -0.00000 0.00000 -0.00000 -0.00000 -3.11301 D14 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D15 -3.13381 0.00000 0.00000 0.00000 0.00000 -3.13381 D16 0.00565 -0.00000 0.00000 -0.00000 -0.00000 0.00565 D17 -3.13670 -0.00000 0.00000 0.00000 0.00000 -3.13670 D18 3.11148 0.00000 0.00000 0.00000 0.00000 3.11148 D19 -0.03087 0.00000 0.00000 0.00000 0.00000 -0.03087 D20 1.78451 0.00000 0.00000 -0.00000 -0.00000 1.78451 D21 -0.33169 -0.00000 0.00000 -0.00000 -0.00000 -0.33169 D22 -2.40829 0.00000 0.00000 -0.00000 -0.00000 -2.40829 D23 -1.31783 0.00000 0.00000 -0.00000 -0.00000 -1.31783 D24 2.84917 -0.00000 0.00000 -0.00000 -0.00000 2.84917 D25 0.77256 0.00000 0.00000 -0.00000 -0.00000 0.77256 D26 0.01030 0.00000 0.00000 0.00000 0.00000 0.01030 D27 -3.08101 0.00000 0.00000 0.00000 0.00000 -3.08101 D28 -0.01048 -0.00000 0.00000 -0.00000 -0.00000 -0.01049 D29 3.14124 -0.00000 0.00000 0.00000 0.00000 3.14124 D30 1.13830 0.00000 0.00000 -0.00000 -0.00000 1.13830 D31 -0.97254 -0.00000 0.00000 -0.00000 -0.00000 -0.97254 D32 -3.02178 -0.00000 0.00000 -0.00000 -0.00000 -3.02178 D33 -3.05331 0.00000 0.00000 0.00000 0.00000 -3.05331 D34 1.11904 0.00000 0.00000 0.00000 0.00000 1.11904 D35 -0.93020 0.00000 0.00000 -0.00000 -0.00000 -0.93020 D36 -0.96681 0.00000 0.00000 -0.00000 -0.00000 -0.96681 D37 -3.07764 0.00000 0.00000 -0.00000 -0.00000 -3.07764 D38 1.15630 -0.00000 0.00000 -0.00000 -0.00000 1.15630 D39 -0.04753 -0.00000 0.00000 -0.00000 -0.00000 -0.04753 D40 -3.13099 -0.00000 0.00000 -0.00000 -0.00000 -3.13099 D41 1.99401 -0.00000 0.00000 -0.00000 -0.00000 1.99401 D42 -1.08944 -0.00000 0.00000 -0.00000 -0.00000 -1.08944 D43 -2.18343 -0.00000 0.00000 -0.00000 -0.00000 -2.18343 D44 1.01629 0.00000 0.00000 -0.00000 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-3.11027 0.00000 0.00000 0.00000 0.00000 -3.11027 D64 0.09459 -0.00000 0.00000 -0.00000 -0.00000 0.09458 D65 0.09164 0.00000 0.00000 0.00000 0.00000 0.09164 D66 -2.98669 0.00000 0.00000 -0.00000 -0.00000 -2.98669 D67 -0.04002 -0.00000 0.00000 -0.00000 -0.00000 -0.04002 D68 3.03529 0.00000 0.00000 0.00000 0.00000 3.03529 D69 3.05567 0.00000 0.00000 -0.00000 -0.00000 3.05567 D70 -0.04259 0.00000 0.00000 0.00000 0.00000 -0.04259 D71 0.07943 0.00000 0.00000 -0.00000 -0.00000 0.07943 D72 -3.11919 -0.00000 0.00000 -0.00000 -0.00000 -3.11919 D73 -3.07156 0.00000 0.00000 -0.00000 -0.00000 -3.07156 D74 0.01300 0.00000 0.00000 -0.00000 -0.00000 0.01300 D75 0.00590 -0.00000 0.00000 0.00000 0.00000 0.00590 D76 3.13674 0.00000 0.00000 -0.00000 -0.00000 3.13674 D77 -3.12697 0.00000 0.00000 0.00000 0.00000 -3.12697 D78 0.00386 0.00000 0.00000 0.00000 0.00000 0.00386 D79 -3.07754 0.00000 0.00000 0.00002 0.00002 -3.07752 D80 0.06396 0.00000 0.00000 0.00002 0.00002 0.06397 D81 0.07537 0.00000 0.00000 0.00002 0.00002 0.07539 D82 -3.06632 0.00000 0.00000 0.00002 0.00002 -3.06630 D83 -3.13895 -0.00000 0.00000 0.00000 0.00000 -3.13895 D84 0.00829 0.00000 0.00000 0.00000 0.00000 0.00829 D85 0.00274 -0.00000 0.00000 0.00000 0.00000 0.00274 D86 -3.13320 0.00000 0.00000 0.00000 0.00000 -3.13320 D87 3.13923 0.00000 0.00000 -0.00000 -0.00000 3.13923 D88 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D89 -0.00245 -0.00000 0.00000 -0.00000 -0.00000 -0.00245 D90 3.14026 0.00000 0.00000 -0.00000 -0.00000 3.14026 D91 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00102 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13505 -0.00000 0.00000 -0.00000 -0.00000 3.13504 D94 -0.00463 -0.00000 0.00000 -0.00000 -0.00000 -0.00463 D95 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D96 3.14135 -0.00000 0.00000 0.00000 0.00000 3.14135 D97 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D98 -0.00215 -0.00000 0.00000 -0.00000 -0.00000 -0.00215 D99 0.00130 -0.00000 0.00000 0.00000 0.00000 0.00130 D100 -3.14099 -0.00000 0.00000 -0.00000 -0.00000 -3.14099 D101 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D102 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D103 0.00045 0.00000 0.00000 0.00000 0.00000 0.00045 D104 3.14091 -0.00000 0.00000 0.00000 0.00000 3.14092 D105 -3.14043 0.00000 0.00000 0.00000 0.00000 -3.14043 D106 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000069 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-5.014025D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188302 5.347829 7.722856 2 9 0 -0.344092 7.422916 1.453278 3 9 0 2.950016 10.166725 4.809992 4 8 0 2.719518 5.927454 5.037973 5 1 0 1.771457 5.742809 4.994541 6 7 0 5.179230 6.080571 1.628701 7 7 0 4.919261 8.144660 2.520673 8 7 0 4.750543 7.192478 3.465951 9 7 0 1.879732 7.719599 8.749509 10 7 0 -0.096604 9.160460 15.950382 11 6 0 5.173797 7.427110 1.441490 12 6 0 4.904916 5.972060 2.915324 13 6 0 4.413373 7.545202 4.822137 14 6 0 2.912825 7.320034 5.134174 15 6 0 2.012012 8.104092 4.118702 16 6 0 1.196085 7.402886 3.224925 17 6 0 0.435486 8.112370 2.306435 18 6 0 0.408448 9.509776 2.296060 19 6 0 1.248415 10.183511 3.158236 20 6 0 2.047293 9.496763 4.029116 21 6 0 2.560824 7.839703 6.471362 22 6 0 2.201591 7.117192 7.595872 23 6 0 1.753334 5.496161 9.349034 24 6 0 1.635889 6.839038 9.731222 25 6 0 1.266570 7.314691 11.074062 26 6 0 1.078611 6.427626 12.143055 27 6 0 0.727860 6.898031 13.398757 28 6 0 0.560140 8.274454 13.603997 29 6 0 0.748081 9.170784 12.542193 30 6 0 1.098239 8.689873 11.291056 31 6 0 0.198004 8.763483 14.898067 32 1 0 5.368850 7.893621 0.485292 33 1 0 4.809609 5.058632 3.484120 34 1 0 1.179774 6.320366 3.182974 35 1 0 -0.313659 10.013229 1.654315 36 1 0 2.573269 8.916985 6.600304 37 1 0 1.594793 4.613722 9.953840 38 1 0 1.209419 5.359460 12.007208 39 1 0 0.584707 6.206686 14.221917 40 1 0 0.618285 10.235438 12.703548 41 1 0 1.245084 9.375144 10.463875 42 1 0 4.669888 8.593161 4.962552 43 1 0 4.995824 6.929213 5.511922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072949 0.000000 3 F 5.682141 5.444922 0.000000 4 O 2.797633 4.946934 4.251649 0.000000 5 H 2.788094 4.454083 4.581930 0.966850 0.000000 6 N 6.827977 5.686805 5.637966 4.206751 4.801653 7 N 6.507158 5.418776 3.634233 4.011442 4.668788 8 N 5.299909 5.482633 3.727531 2.862970 3.648709 9 N 2.602792 7.633374 4.759592 4.206248 4.244903 10 N 9.351424 14.602957 11.593219 11.724485 11.627572 11 C 7.258936 5.517904 4.878268 4.605121 5.199708 12 C 5.557159 5.638674 5.000661 3.046899 3.767527 13 C 4.265391 5.830750 3.002322 2.352199 3.202821 14 C 3.334036 4.916004 2.865331 1.409220 1.951885 15 C 4.540703 3.622115 2.369006 2.466450 2.529944 16 C 5.043722 2.347612 3.636965 2.790142 2.493682 17 C 6.328718 1.345721 4.100126 4.177554 3.824337 18 C 7.066810 2.373096 3.634695 5.068744 4.830076 19 C 6.715873 3.614394 2.371503 4.879710 4.833779 20 C 5.556730 4.080994 1.368768 3.769568 3.885910 21 C 2.813262 5.813211 2.885593 2.395096 2.683480 22 C 1.773963 6.656233 4.197727 2.868200 2.973359 23 C 1.689869 8.393721 6.621866 4.439006 4.361511 24 C 2.561718 8.531448 6.084319 4.902227 4.863769 25 C 3.993585 9.755278 7.085665 6.361593 6.299707 26 C 4.683539 10.829868 8.441376 7.309237 7.214587 27 C 6.062332 12.004960 9.454587 8.649360 8.547191 28 C 6.767856 12.214039 9.307347 9.140465 9.055344 29 C 6.317850 11.278827 8.101070 8.409463 8.352566 30 C 5.008946 10.023342 6.900315 7.025706 6.984590 31 C 8.192169 13.522328 10.550445 10.565157 10.472824 32 H 8.305375 5.813456 5.451677 5.622426 6.156342 33 H 4.992170 6.022856 5.595411 2.745503 3.461190 34 H 4.751156 2.555315 4.536013 2.442583 1.991340 35 H 8.053133 2.598281 4.542404 6.110880 5.808727 36 H 3.761275 6.102058 2.215627 3.376323 3.646473 37 H 2.422490 9.160262 7.689709 5.211204 5.089272 38 H 4.394772 10.865390 8.828329 7.153549 7.045591 39 H 6.748848 12.860017 10.481456 9.432933 9.314936 40 H 7.152690 11.636367 8.231033 9.040738 8.996794 41 H 4.962067 9.355615 5.958169 6.595524 6.586694 42 H 4.930489 6.230929 2.336094 3.303880 4.065271 43 H 3.907836 6.725403 3.893523 2.531742 3.474447 6 7 8 9 10 6 N 0.000000 7 N 2.263551 0.000000 8 N 2.189885 1.352282 0.000000 9 N 8.017418 6.943904 6.036174 0.000000 10 N 15.570185 14.371772 13.536203 7.604903 0.000000 11 C 1.359502 1.320721 2.081500 8.021444 15.533499 12 C 1.320008 2.208199 1.347753 6.800245 14.321097 13 C 3.595791 2.431462 1.441298 4.676965 12.115559 14 C 4.354446 3.396495 2.485245 3.781214 11.376914 15 C 4.508437 3.317746 2.959168 4.648624 12.064445 16 C 4.490199 3.861119 3.568828 5.575725 12.911134 17 C 5.204866 4.489006 4.561841 6.614629 13.694485 18 C 5.913136 4.718201 5.058884 6.856852 13.668124 19 C 5.884292 4.247176 4.615828 6.142618 12.903283 20 C 5.219328 3.514510 3.596449 5.046632 12.117177 21 C 5.779443 4.611200 3.774422 2.380812 9.932680 22 C 6.748928 5.847996 4.853768 1.340659 8.902499 23 C 8.466513 7.978982 6.816995 2.306314 7.773490 24 C 8.875887 8.029769 7.005684 1.341122 6.860647 25 C 10.297903 9.337637 8.368772 2.437923 5.389211 26 C 11.291021 10.501859 9.453053 3.718487 4.831692 27 C 12.610200 11.724105 10.720508 4.859763 3.508435 28 C 13.021398 11.910451 11.023163 5.061150 2.592651 29 C 12.177389 10.903327 10.114918 4.215570 3.511317 30 C 10.808517 9.582122 8.764347 2.830481 4.833055 31 C 14.425210 13.261715 12.405117 6.459308 1.162649 32 H 2.151857 2.099506 3.123817 8.972263 16.451293 33 H 2.150246 3.234783 2.134740 6.587051 14.010838 34 H 4.297547 4.213129 3.686603 5.782223 13.141612 35 H 6.755611 5.623662 6.073286 7.772611 14.323124 36 H 6.289126 4.769020 4.187913 2.556131 9.726842 37 H 9.181926 8.875335 7.661686 3.343363 7.713116 38 H 11.135206 10.560048 9.426165 4.078257 5.630445 39 H 13.405768 12.627874 11.576561 5.823508 3.489492 40 H 12.677435 11.249919 10.567325 4.853362 3.494077 41 H 10.217240 8.837879 8.125466 2.466304 5.652254 42 H 4.205603 2.495218 2.051398 4.784258 11.990566 43 H 3.979099 3.229666 2.077370 4.562534 11.826781 11 12 13 14 15 11 C 0.000000 12 C 2.088457 0.000000 13 C 3.467127 2.520382 0.000000 14 C 4.331210 3.272423 1.549100 0.000000 15 C 4.197934 3.789797 2.563925 1.567608 0.000000 16 C 4.359291 3.987297 3.594758 2.568909 1.398665 17 C 4.865111 4.992742 4.740678 3.842020 2.402044 18 C 5.270326 5.754750 5.126407 4.372844 2.805244 19 C 5.094466 5.582590 4.443670 3.856694 2.414448 20 C 4.555689 4.672265 3.167934 2.590067 1.395995 21 C 5.683087 4.650619 2.497721 1.477170 2.430248 22 C 6.841526 5.525108 3.573342 2.570400 3.619478 23 C 8.829348 7.179943 5.636238 4.736663 5.850179 24 C 9.032291 7.608854 5.684382 4.795287 5.765606 25 C 10.395456 9.033561 7.003004 6.163802 7.039593 26 C 11.501870 9.999959 8.121912 7.299668 8.250577 27 C 12.768027 11.322879 9.357363 8.558942 9.445795 28 C 13.035736 11.765450 9.617706 8.842169 9.597280 29 C 12.076961 10.963016 8.699204 7.936633 8.584321 30 C 10.733997 9.593236 7.358484 6.563259 7.254018 31 C 14.409159 13.173199 10.989900 10.236572 10.950805 32 H 1.081662 3.132520 4.454498 5.288966 4.951194 33 H 3.148755 1.080261 2.851372 3.381480 4.183786 34 H 4.495539 3.750951 3.826649 2.794635 2.179423 35 H 6.070048 6.719725 6.202506 5.456457 3.889313 36 H 5.966225 5.261961 2.903385 2.194330 2.670983 37 H 9.653213 7.895739 6.547697 5.682474 6.812164 38 H 11.472832 9.833328 8.165050 7.347384 8.390810 39 H 13.634094 12.106127 10.237488 9.447050 10.378454 40 H 12.468895 11.504822 9.151868 8.429705 8.954591 41 H 10.031603 9.052953 6.724280 5.950676 6.516515 42 H 3.743191 3.334149 1.087995 2.176597 2.831179 43 H 4.104631 2.768885 1.092930 2.152747 3.496361 16 17 18 19 20 16 C 0.000000 17 C 1.387625 0.000000 18 C 2.433546 1.397706 0.000000 19 C 2.781916 2.382444 1.379424 0.000000 20 C 2.399083 2.735342 2.385260 1.366844 0.000000 21 C 3.548616 4.683805 4.985481 4.265285 2.995685 22 C 4.494201 5.664597 6.085050 5.477542 4.290444 23 C 6.438233 7.627548 8.225708 7.781528 6.662789 24 C 6.545476 7.628225 7.995067 7.385106 6.304504 25 C 7.849950 8.842980 9.088900 8.419665 7.416349 26 C 8.972067 10.000554 10.339831 9.739738 8.728915 27 C 10.197106 11.162425 11.410220 10.767248 9.812466 28 C 10.434999 11.299413 11.376224 10.641059 9.766474 29 C 9.494085 10.295082 10.257364 9.451698 8.617813 30 C 8.168744 9.027523 9.058588 8.270204 7.368008 31 C 11.794475 12.610692 12.625840 11.871962 11.049510 32 H 5.015812 5.263315 5.522356 5.419059 5.114830 33 H 4.315120 5.463077 6.371372 6.249214 5.255893 34 H 1.083455 2.129217 3.399102 3.863833 3.399712 35 H 3.400005 2.144701 1.089376 2.175051 3.388291 36 H 3.947444 4.863623 4.854314 3.899636 2.687713 37 H 7.294978 8.489248 9.166262 8.793336 7.690981 38 H 9.016888 10.113481 10.591180 10.078557 9.026033 39 H 11.078742 12.067834 12.376088 11.775427 10.810040 40 H 9.909667 10.613237 10.434866 9.566229 8.822328 41 H 7.502972 8.294207 8.211656 7.350226 6.485711 42 H 4.062439 5.021581 5.109818 4.182254 2.926739 43 H 4.460128 5.698394 6.168071 5.493029 4.181491 21 22 23 24 25 21 C 0.000000 22 C 1.384049 0.000000 23 C 3.798056 2.429456 0.000000 24 C 3.533203 2.226457 1.401135 0.000000 25 C 4.809946 3.607087 2.553373 1.471687 0.000000 26 C 6.029844 4.734286 3.021495 2.509334 1.401771 27 C 7.227399 5.991109 4.406483 3.778731 2.422400 28 C 7.420662 6.334918 5.219898 4.268026 2.796562 29 C 6.474010 5.549417 4.970880 3.758564 2.422668 30 C 5.107973 4.164744 3.794785 2.479463 1.402336 31 C 8.800320 7.748980 6.624666 5.698007 4.226563 32 H 6.612182 7.822705 9.868419 10.026682 11.370396 33 H 4.659936 5.286390 6.627931 7.229704 8.674684 34 H 3.876749 4.599207 6.247286 6.584574 7.953961 35 H 6.015880 7.072172 9.158879 8.894530 9.925265 36 H 1.085042 2.090109 4.464286 3.872879 4.928420 37 H 4.844359 3.492217 1.081491 2.236800 2.942425 38 H 6.214780 4.851177 2.716693 2.747934 2.167247 39 H 8.163509 6.880975 5.061178 4.655233 3.406113 40 H 6.953643 6.190208 5.916236 4.626638 3.406796 41 H 4.475367 3.773420 4.067886 2.668585 2.149013 42 H 2.700436 3.899403 6.110558 5.917965 7.111091 43 H 2.771055 3.490834 5.224061 5.394422 6.707707 26 27 28 29 30 26 C 0.000000 27 C 1.386035 0.000000 28 C 2.411211 1.401712 0.000000 29 C 2.791680 2.428892 1.402197 0.000000 30 C 2.417447 2.791108 2.410772 1.385363 0.000000 31 C 3.717766 2.451242 1.430003 2.453288 3.718383 32 H 12.508346 13.758181 13.977451 12.975034 11.646315 33 H 9.527415 10.878607 11.437281 10.744975 9.375949 34 H 8.961294 10.242077 10.620740 9.793172 8.447615 35 H 11.171779 12.195128 12.107096 10.971914 9.829115 36 H 6.257236 7.328074 7.315549 6.221075 4.922443 37 H 2.889525 4.223398 5.272107 5.308795 4.318532 38 H 1.084686 2.129673 3.386516 3.876240 3.408356 39 H 2.148121 1.084455 2.158262 3.410871 3.875549 40 H 3.876273 3.410808 2.158622 1.084606 2.148084 41 H 3.396355 3.875196 3.397210 2.146668 1.084153 42 H 8.315434 9.464808 9.574245 8.553664 7.267461 43 H 7.718036 8.967645 9.325591 8.514264 7.189540 31 32 33 34 35 31 C 0.000000 32 H 15.336961 0.000000 33 H 12.855776 4.164478 0.000000 34 H 12.007335 5.225033 3.854655 0.000000 35 H 13.312424 6.176589 7.358267 4.266659 0.000000 36 H 8.632399 6.801170 5.440469 4.512471 5.830858 37 H 6.604310 10.707690 7.238111 6.994962 10.083599 38 H 4.579017 12.509092 9.257154 8.876448 11.452499 39 H 2.672812 14.643382 11.596038 11.055555 13.162122 40 H 2.675669 13.316822 11.373846 10.309432 11.090692 41 H 4.597017 10.898278 8.947351 7.896040 8.969124 42 H 10.896844 4.585167 3.833820 4.529171 6.147908 43 H 10.699689 5.131884 2.765091 4.511866 7.251407 36 37 38 39 40 36 H 0.000000 37 H 5.542715 0.000000 38 H 6.614430 2.218324 0.000000 39 H 8.330011 4.666293 2.452141 0.000000 40 H 6.542925 6.333889 4.960796 4.305510 0.000000 41 H 4.111102 4.801413 4.302194 4.959648 2.479742 42 H 2.680094 7.085555 8.488748 10.398067 8.890195 43 H 3.317317 6.054680 7.680478 9.789996 9.045080 41 42 43 41 H 0.000000 42 H 6.527276 0.000000 43 H 6.676262 1.782348 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): 0.3150513 0.0583377 0.0552082 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 2801.3843192451 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-83015.chk" B after Tr= -0.000016 0.000009 -0.000005 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37192323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 35. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 3402 2701. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 35. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1772 1234. Error on total polarization charges = 0.00821 SCF Done: E(RAPF) = -1753.54017657 A.U. after 2 cycles NFock= 2 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 0.000000487 0.000000006 -0.000000057 2 9 -0.000001097 -0.000000415 0.000000557 3 9 -0.000000766 0.000000022 -0.000000253 4 8 -0.000000146 0.000000040 -0.000000079 5 1 -0.000000203 -0.000000098 0.000000137 6 7 -0.000000912 0.000000257 -0.000000597 7 7 -0.000000988 0.000000236 -0.000000575 8 7 -0.000000659 0.000000245 -0.000000552 9 7 0.000000353 0.000000165 0.000000071 10 7 0.000001683 -0.000000053 0.000000446 11 6 -0.000001121 0.000000235 -0.000000626 12 6 -0.000000634 0.000000241 -0.000000506 13 6 -0.000000445 0.000000206 -0.000000494 14 6 -0.000000280 0.000000021 -0.000000263 15 6 -0.000000726 0.000000027 -0.000000063 16 6 -0.000000766 -0.000000203 0.000000195 17 6 -0.000000969 -0.000000237 0.000000378 18 6 -0.000001062 -0.000000077 0.000000453 19 6 -0.000001136 -0.000000889 0.000000102 20 6 -0.000000946 0.000000173 -0.000000113 21 6 -0.000000075 0.000000092 -0.000000209 22 6 0.000000174 -0.000000080 0.000000039 23 6 0.000000741 -0.000000001 0.000000233 24 6 0.000000669 -0.000000105 0.000000214 25 6 0.000000897 0.000000006 0.000000199 26 6 0.000001221 -0.000000005 0.000000293 27 6 0.000001427 -0.000000008 0.000000313 28 6 0.000001307 -0.000000033 0.000000321 29 6 0.000000979 -0.000000041 0.000000278 30 6 0.000000774 -0.000000005 0.000000205 31 6 0.000001525 -0.000000057 0.000000353 32 1 -0.000001378 0.000000240 -0.000000671 33 1 -0.000000397 0.000000238 -0.000000488 34 1 -0.000000616 -0.000000218 0.000000238 35 1 -0.000001376 -0.000000479 0.000000490 36 1 -0.000000235 0.000000109 -0.000000095 37 1 0.000000991 -0.000000042 0.000000223 38 1 0.000001322 -0.000000020 0.000000238 39 1 0.000001673 -0.000000020 0.000000358 40 1 0.000000898 -0.000000046 0.000000261 41 1 0.000000543 -0.000000014 0.000000136 42 1 -0.000000532 0.000000279 -0.000000537 43 1 -0.000000202 0.000000308 -0.000000552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001683 RMS 0.000000588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000394 RMS 0.000000056 Search for a local minimum. Step number 86 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 86 Trust test= 0.00D+00 RLast= 3.57D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 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 --- 0.00065 0.00333 0.00482 0.00554 0.00842 Eigenvalues --- 0.01190 0.01498 0.01530 0.01706 0.01786 Eigenvalues --- 0.01818 0.01862 0.01932 0.02025 0.02064 Eigenvalues --- 0.02064 0.02102 0.02127 0.02133 0.02168 Eigenvalues --- 0.02171 0.02178 0.02201 0.02208 0.02243 Eigenvalues --- 0.02300 0.02342 0.02460 0.02478 0.02494 Eigenvalues --- 0.02529 0.03938 0.04562 0.04884 0.05499 Eigenvalues --- 0.05803 0.06270 0.06525 0.07154 0.07350 Eigenvalues --- 0.07716 0.08345 0.09456 0.11601 0.12699 Eigenvalues --- 0.15032 0.15692 0.15857 0.15931 0.15961 Eigenvalues --- 0.15993 0.16003 0.16006 0.16028 0.16067 Eigenvalues --- 0.16181 0.16650 0.18845 0.20772 0.22033 Eigenvalues --- 0.22678 0.22937 0.23035 0.23353 0.23714 Eigenvalues --- 0.23913 0.24267 0.24398 0.24753 0.24979 Eigenvalues --- 0.25046 0.25133 0.25458 0.25827 0.26019 Eigenvalues --- 0.27395 0.28321 0.31691 0.33128 0.34316 Eigenvalues --- 0.34456 0.34652 0.34971 0.35218 0.35325 Eigenvalues --- 0.35357 0.35384 0.35444 0.35537 0.35740 Eigenvalues --- 0.35833 0.35924 0.36315 0.37140 0.39802 Eigenvalues --- 0.40393 0.40813 0.41394 0.41746 0.42379 Eigenvalues --- 0.43087 0.44001 0.44791 0.45544 0.45746 Eigenvalues --- 0.46190 0.46524 0.46784 0.47105 0.48547 Eigenvalues --- 0.49433 0.50098 0.51587 0.52001 0.52222 Eigenvalues --- 0.53317 0.54196 0.54607 0.55963 0.57041 Eigenvalues --- 0.59865 0.66175 1.26341 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-3.36544114D-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: 0.11218 0.88782 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001004 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35230 0.00000 -0.00000 0.00000 -0.00000 3.35230 R2 3.19339 0.00000 0.00000 -0.00000 0.00000 3.19339 R3 2.54304 -0.00000 0.00000 -0.00000 -0.00000 2.54304 R4 2.58660 -0.00000 -0.00000 0.00000 -0.00000 2.58660 R5 1.82708 0.00000 -0.00000 0.00000 0.00000 1.82708 R6 2.66304 -0.00000 -0.00000 0.00000 -0.00000 2.66304 R7 2.56909 -0.00000 0.00000 -0.00000 -0.00000 2.56909 R8 2.49445 0.00000 -0.00000 0.00000 0.00000 2.49445 R9 2.55544 -0.00000 0.00000 -0.00000 -0.00000 2.55544 R10 2.49580 -0.00000 -0.00000 0.00000 0.00000 2.49580 R11 2.54688 -0.00000 -0.00000 -0.00000 -0.00000 2.54688 R12 2.72366 -0.00000 0.00000 -0.00000 0.00000 2.72366 R13 2.53348 0.00000 -0.00000 -0.00000 -0.00000 2.53348 R14 2.53435 0.00000 0.00000 0.00000 0.00000 2.53435 R15 2.19709 0.00000 0.00000 -0.00000 0.00000 2.19709 R16 2.04404 -0.00000 0.00000 -0.00000 0.00000 2.04404 R17 2.04140 0.00000 -0.00000 0.00000 0.00000 2.04140 R18 2.92738 -0.00000 -0.00000 -0.00000 -0.00000 2.92738 R19 2.05601 0.00000 0.00000 0.00000 0.00000 2.05601 R20 2.06534 0.00000 -0.00000 0.00000 0.00000 2.06534 R21 2.96235 0.00000 0.00000 -0.00000 0.00000 2.96235 R22 2.79145 0.00000 -0.00000 0.00000 -0.00000 2.79145 R23 2.64309 -0.00000 0.00000 -0.00000 0.00000 2.64309 R24 2.63805 -0.00000 -0.00000 0.00000 -0.00000 2.63805 R25 2.62223 -0.00000 0.00000 -0.00000 -0.00000 2.62223 R26 2.04743 0.00000 0.00000 -0.00000 0.00000 2.04743 R27 2.64128 -0.00000 0.00000 -0.00000 0.00000 2.64128 R28 2.60673 -0.00000 0.00000 -0.00000 -0.00000 2.60673 R29 2.05862 -0.00000 0.00000 -0.00000 -0.00000 2.05862 R30 2.58296 -0.00000 -0.00000 0.00000 -0.00000 2.58296 R31 2.61547 0.00000 0.00000 0.00000 0.00000 2.61547 R32 2.05043 0.00000 -0.00000 0.00000 0.00000 2.05043 R33 2.64776 0.00000 -0.00000 0.00000 0.00000 2.64776 R34 2.04372 0.00000 0.00000 -0.00000 0.00000 2.04372 R35 2.78109 0.00000 0.00000 0.00000 0.00000 2.78109 R36 2.64896 0.00000 -0.00000 0.00000 0.00000 2.64896 R37 2.65003 0.00000 0.00000 0.00000 0.00000 2.65003 R38 2.61923 0.00000 -0.00000 0.00000 -0.00000 2.61923 R39 2.04976 0.00000 -0.00000 -0.00000 -0.00000 2.04976 R40 2.64885 -0.00000 -0.00000 0.00000 -0.00000 2.64885 R41 2.04932 0.00000 -0.00000 0.00000 0.00000 2.04932 R42 2.64977 -0.00000 -0.00000 0.00000 -0.00000 2.64977 R43 2.70231 -0.00000 -0.00000 0.00000 -0.00000 2.70231 R44 2.61796 0.00000 -0.00000 0.00000 -0.00000 2.61796 R45 2.04961 0.00000 -0.00000 0.00000 -0.00000 2.04961 R46 2.04875 0.00000 -0.00000 -0.00000 -0.00000 2.04875 A1 1.55406 0.00000 0.00000 0.00000 0.00000 1.55406 A2 1.90318 -0.00000 -0.00000 0.00000 0.00000 1.90318 A3 1.78730 0.00000 0.00000 -0.00000 0.00000 1.78730 A4 1.78511 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3.14136 0.00000 -0.00000 0.00000 -0.00000 3.14136 D60 -0.05974 -0.00000 -0.00000 -0.00000 -0.00000 -0.05974 D61 0.06246 0.00000 0.00000 0.00000 0.00000 0.06246 D62 -3.13865 -0.00000 0.00000 -0.00000 -0.00000 -3.13865 D63 -3.11027 -0.00000 -0.00000 0.00000 0.00000 -3.11027 D64 0.09458 0.00000 0.00000 0.00000 0.00000 0.09459 D65 0.09164 0.00000 -0.00000 0.00000 0.00000 0.09164 D66 -2.98669 0.00000 0.00000 0.00000 0.00000 -2.98669 D67 -0.04002 -0.00000 0.00000 -0.00000 -0.00000 -0.04002 D68 3.03529 -0.00000 -0.00000 -0.00000 -0.00000 3.03529 D69 3.05567 -0.00000 0.00000 -0.00000 -0.00000 3.05567 D70 -0.04259 0.00000 -0.00000 -0.00000 -0.00000 -0.04259 D71 0.07943 -0.00000 0.00000 0.00000 0.00000 0.07943 D72 -3.11919 -0.00000 0.00000 0.00000 0.00000 -3.11919 D73 -3.07156 -0.00000 0.00000 -0.00000 0.00000 -3.07156 D74 0.01300 -0.00000 0.00000 -0.00000 0.00000 0.01300 D75 0.00590 0.00000 -0.00000 0.00000 -0.00000 0.00590 D76 3.13674 0.00000 0.00000 0.00000 0.00000 3.13674 D77 -3.12697 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0.00000 0.00000 0.00000 0.00000 -0.00102 D96 3.14135 0.00000 -0.00000 0.00000 -0.00000 3.14135 D97 3.13866 0.00000 0.00000 -0.00000 0.00000 3.13866 D98 -0.00215 0.00000 0.00000 -0.00000 0.00000 -0.00215 D99 0.00130 0.00000 -0.00000 -0.00000 -0.00000 0.00130 D100 -3.14099 0.00000 0.00000 -0.00000 -0.00000 -3.14099 D101 -3.14107 0.00000 0.00000 -0.00000 0.00000 -3.14107 D102 -0.00018 0.00000 0.00000 -0.00000 0.00000 -0.00018 D103 0.00045 -0.00000 -0.00000 -0.00000 -0.00000 0.00045 D104 3.14092 0.00000 -0.00000 -0.00000 -0.00000 3.14091 D105 -3.14043 -0.00000 -0.00000 0.00000 -0.00000 -3.14043 D106 0.00003 0.00000 -0.00000 0.00000 -0.00000 0.00003 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 0.000010 0.000004 NO Predicted change in Energy=-6.212343D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188307 5.347829 7.722857 2 9 0 -0.344095 7.422908 1.453282 3 9 0 2.950013 10.166724 4.809991 4 8 0 2.719523 5.927454 5.037974 5 1 0 1.771463 5.742807 4.994543 6 7 0 5.179230 6.080576 1.628699 7 7 0 4.919259 8.144664 2.520671 8 7 0 4.750544 7.192481 3.465950 9 7 0 1.879734 7.719599 8.749509 10 7 0 -0.096607 9.160462 15.950380 11 6 0 5.173795 7.427114 1.441488 12 6 0 4.904918 5.972065 2.915322 13 6 0 4.413375 7.545205 4.822136 14 6 0 2.912828 7.320034 5.134174 15 6 0 2.012012 8.104090 4.118703 16 6 0 1.196085 7.402882 3.224927 17 6 0 0.435483 8.112364 2.306438 18 6 0 0.408442 9.509771 2.296063 19 6 0 1.248409 10.183507 3.158237 20 6 0 2.047290 9.496761 4.029116 21 6 0 2.560827 7.839703 6.471362 22 6 0 2.201595 7.117191 7.595872 23 6 0 1.753338 5.496160 9.349035 24 6 0 1.635891 6.839037 9.731222 25 6 0 1.266571 7.314691 11.074062 26 6 0 1.078594 6.427625 12.143051 27 6 0 0.727842 6.898031 13.398752 28 6 0 0.560139 8.274456 13.603996 29 6 0 0.748097 9.170786 12.542196 30 6 0 1.098256 8.689874 11.291059 31 6 0 0.198002 8.763484 14.898065 32 1 0 5.368845 7.893626 0.485290 33 1 0 4.809614 5.058636 3.484118 34 1 0 1.179776 6.320362 3.182977 35 1 0 -0.313667 10.013222 1.654319 36 1 0 2.573270 8.916984 6.600304 37 1 0 1.594799 4.613722 9.953841 38 1 0 1.209386 5.359457 12.007201 39 1 0 0.584675 6.206685 14.221910 40 1 0 0.618315 10.235442 12.703553 41 1 0 1.245114 9.375146 10.463881 42 1 0 4.669888 8.593164 4.962551 43 1 0 4.995828 6.929217 5.511920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072947 0.000000 3 F 5.682142 5.444922 0.000000 4 O 2.797633 4.946934 4.251649 0.000000 5 H 2.788094 4.454082 4.581930 0.966850 0.000000 6 N 6.827979 5.686805 5.637965 4.206752 4.801653 7 N 6.507159 5.418777 3.634232 4.011442 4.668788 8 N 5.299911 5.482634 3.727530 2.862970 3.648709 9 N 2.602791 7.633372 4.759593 4.206248 4.244903 10 N 9.351425 14.602951 11.593218 11.724485 11.627572 11 C 7.258937 5.517904 4.878267 4.605122 5.199707 12 C 5.557161 5.638675 5.000660 3.046899 3.767527 13 C 4.265392 5.830751 3.002322 2.352199 3.202821 14 C 3.334037 4.916004 2.865331 1.409220 1.951885 15 C 4.540702 3.622115 2.369006 2.466450 2.529943 16 C 5.043721 2.347612 3.636965 2.790142 2.493682 17 C 6.328716 1.345721 4.100126 4.177554 3.824337 18 C 7.066808 2.373096 3.634695 5.068744 4.830076 19 C 6.715872 3.614394 2.371503 4.879710 4.833778 20 C 5.556729 4.080994 1.368768 3.769568 3.885910 21 C 2.813262 5.813210 2.885594 2.395096 2.683480 22 C 1.773963 6.656231 4.197727 2.868200 2.973359 23 C 1.689869 8.393718 6.621867 4.439007 4.361510 24 C 2.561718 8.531444 6.084319 4.902227 4.863768 25 C 3.993585 9.755273 7.085665 6.361593 6.299706 26 C 4.683540 10.829857 8.441377 7.309237 7.214584 27 C 6.062332 12.004949 9.454587 8.649360 8.547188 28 C 6.767856 12.214033 9.307346 9.140465 9.055343 29 C 6.317851 11.278828 8.101069 8.409464 8.352568 30 C 5.008947 10.023344 6.900314 7.025706 6.984592 31 C 8.192169 13.522322 10.550445 10.565157 10.472823 32 H 8.305377 5.813456 5.451676 5.622426 6.156342 33 H 4.992172 6.022856 5.595411 2.745504 3.461190 34 H 4.751154 2.555315 4.536013 2.442583 1.991340 35 H 8.053131 2.598281 4.542404 6.110880 5.808726 36 H 3.761275 6.102058 2.215627 3.376323 3.646473 37 H 2.422490 9.160258 7.689710 5.211204 5.089271 38 H 4.394773 10.865374 8.828331 7.153549 7.045585 39 H 6.748849 12.860002 10.481457 9.432933 9.314932 40 H 7.152690 11.636373 8.231030 9.040738 8.996798 41 H 4.962067 9.355624 5.958166 6.595524 6.586698 42 H 4.930490 6.230930 2.336094 3.303880 4.065271 43 H 3.907839 6.725403 3.893523 2.531742 3.474447 6 7 8 9 10 6 N 0.000000 7 N 2.263551 0.000000 8 N 2.189885 1.352282 0.000000 9 N 8.017419 6.943905 6.036174 0.000000 10 N 15.570186 14.371772 13.536204 7.604903 0.000000 11 C 1.359502 1.320721 2.081500 8.021444 15.533499 12 C 1.320008 2.208199 1.347753 6.800247 14.321099 13 C 3.595791 2.431462 1.441298 4.676966 12.115560 14 C 4.354445 3.396495 2.485245 3.781214 11.376914 15 C 4.508437 3.317745 2.959168 4.648623 12.064443 16 C 4.490199 3.861119 3.568829 5.575723 12.911130 17 C 5.204866 4.489007 4.561842 6.614627 13.694480 18 C 5.913135 4.718202 5.058884 6.856849 13.668119 19 C 5.884291 4.247176 4.615828 6.142616 12.903279 20 C 5.219327 3.514509 3.596448 5.046631 12.117174 21 C 5.779443 4.611200 3.774422 2.380812 9.932680 22 C 6.748929 5.847997 4.853769 1.340659 8.902499 23 C 8.466515 7.978984 6.816997 2.306314 7.773491 24 C 8.875889 8.029770 7.005686 1.341122 6.860647 25 C 10.297904 9.337638 8.368774 2.437923 5.389211 26 C 11.291026 10.501863 9.453059 3.718488 4.831692 27 C 12.610204 11.724108 10.720513 4.859763 3.508435 28 C 13.021400 11.910452 11.023164 5.061150 2.592651 29 C 12.177387 10.903324 10.114916 4.215569 3.511317 30 C 10.808515 9.582119 8.764344 2.830480 4.833055 31 C 14.425211 13.261715 12.405118 6.459308 1.162649 32 H 2.151857 2.099506 3.123817 8.972263 16.451293 33 H 2.150246 3.234783 2.134740 6.587052 14.010841 34 H 4.297548 4.213129 3.686604 5.782221 13.141609 35 H 6.755611 5.623662 6.073286 7.772608 14.323117 36 H 6.289126 4.769019 4.187912 2.556131 9.726841 37 H 9.181928 8.875336 7.661688 3.343363 7.713118 38 H 11.135214 10.560056 9.426174 4.078258 5.630445 39 H 13.405775 12.627880 11.576568 5.823509 3.489492 40 H 12.677431 11.249914 10.567320 4.853361 3.494077 41 H 10.217236 8.837873 8.125460 2.466303 5.652254 42 H 4.205603 2.495218 2.051398 4.784259 11.990567 43 H 3.979099 3.229666 2.077370 4.562536 11.826783 11 12 13 14 15 11 C 0.000000 12 C 2.088457 0.000000 13 C 3.467127 2.520382 0.000000 14 C 4.331209 3.272423 1.549100 0.000000 15 C 4.197934 3.789797 2.563925 1.567608 0.000000 16 C 4.359292 3.987297 3.594758 2.568909 1.398665 17 C 4.865111 4.992742 4.740678 3.842020 2.402044 18 C 5.270326 5.754749 5.126407 4.372845 2.805244 19 C 5.094466 5.582590 4.443670 3.856694 2.414448 20 C 4.555688 4.672265 3.167934 2.590067 1.395995 21 C 5.683087 4.650619 2.497721 1.477170 2.430248 22 C 6.841526 5.525109 3.573343 2.570400 3.619477 23 C 8.829350 7.179945 5.636240 4.736664 5.850178 24 C 9.032292 7.608855 5.684384 4.795287 5.765605 25 C 10.395457 9.033563 7.003006 6.163802 7.039592 26 C 11.501875 9.999964 8.121918 7.299669 8.250574 27 C 12.768031 11.322884 9.357368 8.558943 9.445792 28 C 13.035736 11.765452 9.617708 8.842169 9.597278 29 C 12.076958 10.963014 8.699201 7.936632 8.584320 30 C 10.733994 9.593234 7.358481 6.563258 7.254018 31 C 14.409160 13.173201 10.989901 10.236571 10.950803 32 H 1.081662 3.132520 4.454498 5.288966 4.951194 33 H 3.148755 1.080261 2.851372 3.381480 4.183785 34 H 4.495540 3.750952 3.826650 2.794635 2.179423 35 H 6.070048 6.719725 6.202507 5.456457 3.889313 36 H 5.966224 5.261961 2.903385 2.194330 2.670983 37 H 9.653215 7.895741 6.547699 5.682474 6.812163 38 H 11.472840 9.833337 8.165060 7.347386 8.390806 39 H 13.634099 12.106134 10.237496 9.447051 10.378450 40 H 12.468891 11.504818 9.151863 8.429703 8.954592 41 H 10.031597 9.052948 6.724273 5.950674 6.516517 42 H 3.743191 3.334149 1.087995 2.176597 2.831179 43 H 4.104631 2.768885 1.092930 2.152747 3.496361 16 17 18 19 20 16 C 0.000000 17 C 1.387625 0.000000 18 C 2.433546 1.397706 0.000000 19 C 2.781916 2.382444 1.379424 0.000000 20 C 2.399083 2.735342 2.385260 1.366844 0.000000 21 C 3.548616 4.683805 4.985480 4.265285 2.995685 22 C 4.494200 5.664595 6.085048 5.477541 4.290444 23 C 6.438231 7.627545 8.225705 7.781526 6.662788 24 C 6.545474 7.628222 7.995064 7.385103 6.304503 25 C 7.849947 8.842976 9.088896 8.419662 7.416347 26 C 8.972060 10.000545 10.339822 9.739731 8.728912 27 C 10.197100 11.162416 11.410211 10.767242 9.812463 28 C 10.434996 11.299408 11.376220 10.641056 9.766472 29 C 9.494086 10.295082 10.257364 9.451698 8.617812 30 C 8.168745 9.027525 9.058589 8.270204 7.368008 31 C 11.794471 12.610687 12.625835 11.871958 11.049507 32 H 5.015813 5.263316 5.522356 5.419059 5.114829 33 H 4.315120 5.463077 6.371372 6.249214 5.255892 34 H 1.083455 2.129217 3.399102 3.863833 3.399712 35 H 3.400005 2.144701 1.089376 2.175051 3.388291 36 H 3.947444 4.863623 4.854314 3.899635 2.687713 37 H 7.294975 8.489245 9.166259 8.793334 7.690980 38 H 9.016879 10.113468 10.591167 10.078548 9.026029 39 H 11.078733 12.067822 12.376076 11.775419 10.810036 40 H 9.909670 10.613242 10.434870 9.566231 8.822328 41 H 7.502978 8.294215 8.211662 7.350230 6.485713 42 H 4.062439 5.021582 5.109818 4.182254 2.926739 43 H 4.460128 5.698394 6.168071 5.493029 4.181491 21 22 23 24 25 21 C 0.000000 22 C 1.384049 0.000000 23 C 3.798056 2.429456 0.000000 24 C 3.533203 2.226457 1.401135 0.000000 25 C 4.809946 3.607087 2.553373 1.471687 0.000000 26 C 6.029845 4.734287 3.021495 2.509334 1.401771 27 C 7.227400 5.991110 4.406483 3.778731 2.422400 28 C 7.420662 6.334918 5.219898 4.268026 2.796562 29 C 6.474009 5.549417 4.970881 3.758564 2.422668 30 C 5.107972 4.164744 3.794786 2.479463 1.402336 31 C 8.800320 7.748980 6.624667 5.698007 4.226564 32 H 6.612181 7.822705 9.868420 10.026683 11.370397 33 H 4.659936 5.286392 6.627933 7.229707 8.674687 34 H 3.876748 4.599206 6.247284 6.584572 7.953958 35 H 6.015879 7.072170 9.158876 8.894526 9.925260 36 H 1.085042 2.090109 4.464286 3.872879 4.928419 37 H 4.844360 3.492217 1.081491 2.236801 2.942425 38 H 6.214782 4.851178 2.716693 2.747934 2.167247 39 H 8.163511 6.880975 5.061178 4.655233 3.406113 40 H 6.953641 6.190207 5.916237 4.626638 3.406796 41 H 4.475365 3.773419 4.067887 2.668585 2.149013 42 H 2.700436 3.899404 6.110560 5.917967 7.111092 43 H 2.771055 3.490836 5.224064 5.394426 6.707710 26 27 28 29 30 26 C 0.000000 27 C 1.386035 0.000000 28 C 2.411211 1.401712 0.000000 29 C 2.791680 2.428892 1.402197 0.000000 30 C 2.417447 2.791108 2.410772 1.385363 0.000000 31 C 3.717766 2.451242 1.430003 2.453288 3.718383 32 H 12.508350 13.758184 13.977451 12.975031 11.646312 33 H 9.527422 10.878612 11.437284 10.744974 9.375948 34 H 8.961287 10.242071 10.620737 9.793173 8.447617 35 H 11.171768 12.195117 12.107090 10.971914 9.829117 36 H 6.257237 7.328075 7.315548 6.221073 4.922441 37 H 2.889525 4.223399 5.272108 5.308797 4.318533 38 H 1.084686 2.129673 3.386516 3.876240 3.408356 39 H 2.148121 1.084455 2.158262 3.410871 3.875549 40 H 3.876273 3.410808 2.158622 1.084606 2.148084 41 H 3.396355 3.875196 3.397210 2.146668 1.084153 42 H 8.315440 9.464814 9.574246 8.553661 7.267456 43 H 7.718046 8.967654 9.325594 8.514261 7.189536 31 32 33 34 35 31 C 0.000000 32 H 15.336961 0.000000 33 H 12.855779 4.164478 0.000000 34 H 12.007332 5.225034 3.854655 0.000000 35 H 13.312418 6.176589 7.358266 4.266659 0.000000 36 H 8.632398 6.801169 5.440469 4.512471 5.830858 37 H 6.604311 10.707692 7.238114 6.994960 10.083596 38 H 4.579016 12.509099 9.257164 8.876438 11.452484 39 H 2.672812 14.643387 11.596046 11.055546 13.162108 40 H 2.675669 13.316817 11.373842 10.309435 11.090697 41 H 4.597017 10.898272 8.947346 7.896045 8.969132 42 H 10.896845 4.585167 3.833820 4.529171 6.147908 43 H 10.699692 5.131884 2.765091 4.511866 7.251407 36 37 38 39 40 36 H 0.000000 37 H 5.542715 0.000000 38 H 6.614432 2.218322 0.000000 39 H 8.330012 4.666293 2.452140 0.000000 40 H 6.542922 6.333891 4.960796 4.305510 0.000000 41 H 4.111099 4.801415 4.302194 4.959648 2.479742 42 H 2.680094 7.085557 8.488759 10.398076 8.890188 43 H 3.317317 6.054683 7.680493 9.790008 9.045073 41 42 43 41 H 0.000000 42 H 6.527266 0.000000 43 H 6.676252 1.782348 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): 0.3150512 0.0583377 0.0552083 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 2801.3843596460 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-83015.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= 37192323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 35. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2851 1379. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 35. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3202 998. Error on total polarization charges = 0.00821 SCF Done: E(RAPF) = -1753.54017657 A.U. after 4 cycles NFock= 4 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 0.000000446 0.000000033 0.000000051 2 9 -0.000001125 -0.000000460 0.000000511 3 9 -0.000000767 0.000000038 -0.000000231 4 8 -0.000000191 0.000000013 -0.000000079 5 1 -0.000000159 -0.000000089 0.000000126 6 7 -0.000000916 0.000000258 -0.000000572 7 7 -0.000000977 0.000000267 -0.000000608 8 7 -0.000000667 0.000000232 -0.000000535 9 7 0.000000370 -0.000000026 0.000000059 10 7 0.000001688 -0.000000060 0.000000427 11 6 -0.000001119 0.000000227 -0.000000615 12 6 -0.000000628 0.000000203 -0.000000544 13 6 -0.000000434 0.000000233 -0.000000451 14 6 -0.000000352 0.000000033 -0.000000117 15 6 -0.000000608 -0.000000068 0.000000046 16 6 -0.000000746 -0.000000241 0.000000205 17 6 -0.000001052 -0.000000347 0.000000327 18 6 -0.000001209 -0.000000332 0.000000296 19 6 -0.000001074 -0.000000147 0.000000164 20 6 -0.000000822 -0.000000083 -0.000000021 21 6 -0.000000131 0.000000035 -0.000000058 22 6 0.000000210 0.000000040 -0.000000016 23 6 0.000000769 0.000000026 0.000000136 24 6 0.000000677 0.000000026 0.000000124 25 6 0.000000902 -0.000000011 0.000000198 26 6 0.000001245 0.000000009 0.000000214 27 6 0.000001447 -0.000000069 0.000000306 28 6 0.000001317 -0.000000039 0.000000285 29 6 0.000000981 -0.000000009 0.000000210 30 6 0.000000777 -0.000000057 0.000000186 31 6 0.000001495 -0.000000019 0.000000457 32 1 -0.000001376 0.000000242 -0.000000671 33 1 -0.000000399 0.000000249 -0.000000489 34 1 -0.000000619 -0.000000222 0.000000236 35 1 -0.000001405 -0.000000432 0.000000446 36 1 -0.000000229 0.000000031 -0.000000121 37 1 0.000001004 0.000000010 0.000000188 38 1 0.000001343 0.000000012 0.000000260 39 1 0.000001698 -0.000000017 0.000000379 40 1 0.000000867 -0.000000045 0.000000265 41 1 0.000000508 -0.000000029 0.000000155 42 1 -0.000000530 0.000000265 -0.000000550 43 1 -0.000000208 0.000000318 -0.000000576 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001698 RMS 0.000000583 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 0.000000015 Search for a local minimum. Step number 87 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 87 DE= -1.27D-11 DEPred=-6.21D-12 R= 2.05D+00 Trust test= 2.05D+00 RLast= 3.17D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 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 --- 0.00065 0.00323 0.00482 0.00547 0.00835 Eigenvalues --- 0.01194 0.01504 0.01531 0.01707 0.01786 Eigenvalues --- 0.01817 0.01883 0.01936 0.02026 0.02064 Eigenvalues --- 0.02064 0.02109 0.02127 0.02132 0.02169 Eigenvalues --- 0.02171 0.02182 0.02201 0.02207 0.02280 Eigenvalues --- 0.02301 0.02340 0.02459 0.02479 0.02496 Eigenvalues --- 0.02529 0.03940 0.04543 0.04879 0.05497 Eigenvalues --- 0.05802 0.06281 0.06523 0.07209 0.07354 Eigenvalues --- 0.07715 0.08346 0.09439 0.11967 0.12712 Eigenvalues --- 0.15029 0.15682 0.15852 0.15930 0.15960 Eigenvalues --- 0.15994 0.16004 0.16006 0.16024 0.16065 Eigenvalues --- 0.16197 0.16697 0.18828 0.20786 0.22034 Eigenvalues --- 0.22681 0.22956 0.23045 0.23345 0.23716 Eigenvalues --- 0.23908 0.24241 0.24385 0.24741 0.24982 Eigenvalues --- 0.25050 0.25124 0.25457 0.25827 0.26011 Eigenvalues --- 0.27371 0.28318 0.31675 0.33109 0.34317 Eigenvalues --- 0.34451 0.34668 0.34971 0.35218 0.35326 Eigenvalues --- 0.35357 0.35384 0.35445 0.35537 0.35725 Eigenvalues --- 0.35835 0.35924 0.36304 0.37130 0.39807 Eigenvalues --- 0.40317 0.40905 0.41508 0.41750 0.42384 Eigenvalues --- 0.43114 0.44023 0.44768 0.45548 0.45682 Eigenvalues --- 0.46239 0.46535 0.46785 0.47144 0.48427 Eigenvalues --- 0.49522 0.50038 0.51572 0.51933 0.52189 Eigenvalues --- 0.53279 0.54194 0.54691 0.56001 0.57064 Eigenvalues --- 0.59857 0.66213 1.26336 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-2.91632719D-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: 0.73026 0.26974 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000281 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35230 -0.00000 0.00000 0.00000 0.00000 3.35230 R2 3.19339 -0.00000 -0.00000 0.00000 0.00000 3.19339 R3 2.54304 0.00000 0.00000 -0.00000 -0.00000 2.54304 R4 2.58660 -0.00000 0.00000 -0.00000 -0.00000 2.58660 R5 1.82708 -0.00000 -0.00000 0.00000 0.00000 1.82708 R6 2.66304 0.00000 0.00000 0.00000 0.00000 2.66304 R7 2.56909 -0.00000 0.00000 -0.00000 -0.00000 2.56909 R8 2.49445 -0.00000 -0.00000 -0.00000 -0.00000 2.49445 R9 2.55544 0.00000 0.00000 0.00000 0.00000 2.55544 R10 2.49580 -0.00000 -0.00000 -0.00000 -0.00000 2.49580 R11 2.54688 0.00000 0.00000 0.00000 0.00000 2.54688 R12 2.72366 0.00000 -0.00000 0.00000 0.00000 2.72366 R13 2.53348 -0.00000 0.00000 0.00000 0.00000 2.53348 R14 2.53435 -0.00000 -0.00000 0.00000 0.00000 2.53435 R15 2.19709 -0.00000 -0.00000 0.00000 -0.00000 2.19709 R16 2.04404 -0.00000 -0.00000 -0.00000 -0.00000 2.04404 R17 2.04140 -0.00000 -0.00000 -0.00000 -0.00000 2.04140 R18 2.92738 -0.00000 0.00000 -0.00000 -0.00000 2.92738 R19 2.05601 0.00000 -0.00000 0.00000 0.00000 2.05601 R20 2.06534 -0.00000 -0.00000 0.00000 0.00000 2.06534 R21 2.96235 0.00000 -0.00000 0.00000 0.00000 2.96235 R22 2.79145 -0.00000 0.00000 -0.00000 0.00000 2.79145 R23 2.64309 0.00000 -0.00000 0.00000 0.00000 2.64309 R24 2.63805 0.00000 0.00000 -0.00000 -0.00000 2.63805 R25 2.62223 0.00000 0.00000 0.00000 0.00000 2.62223 R26 2.04743 0.00000 -0.00000 0.00000 0.00000 2.04743 R27 2.64128 0.00000 -0.00000 0.00000 0.00000 2.64128 R28 2.60673 0.00000 0.00000 -0.00000 -0.00000 2.60673 R29 2.05862 0.00000 0.00000 -0.00000 -0.00000 2.05862 R30 2.58296 0.00000 0.00000 -0.00000 -0.00000 2.58296 R31 2.61547 -0.00000 -0.00000 0.00000 0.00000 2.61547 R32 2.05043 -0.00000 -0.00000 0.00000 0.00000 2.05043 R33 2.64776 -0.00000 -0.00000 -0.00000 -0.00000 2.64776 R34 2.04372 -0.00000 -0.00000 0.00000 0.00000 2.04372 R35 2.78109 -0.00000 -0.00000 -0.00000 -0.00000 2.78109 R36 2.64896 -0.00000 -0.00000 -0.00000 -0.00000 2.64896 R37 2.65003 -0.00000 -0.00000 -0.00000 -0.00000 2.65003 R38 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R39 2.04976 -0.00000 0.00000 0.00000 0.00000 2.04976 R40 2.64885 0.00000 0.00000 0.00000 0.00000 2.64885 R41 2.04932 0.00000 -0.00000 0.00000 0.00000 2.04932 R42 2.64977 0.00000 0.00000 0.00000 0.00000 2.64977 R43 2.70231 0.00000 0.00000 0.00000 0.00000 2.70231 R44 2.61796 0.00000 0.00000 0.00000 0.00000 2.61796 R45 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R46 2.04875 -0.00000 0.00000 -0.00000 0.00000 2.04875 A1 1.55406 -0.00000 -0.00000 0.00000 -0.00000 1.55406 A2 1.90318 -0.00000 -0.00000 -0.00000 -0.00000 1.90318 A3 1.78730 0.00000 -0.00000 0.00000 0.00000 1.78730 A4 1.78511 -0.00000 0.00000 -0.00000 -0.00000 1.78511 A5 1.91530 0.00000 -0.00000 0.00000 0.00000 1.91530 A6 2.11135 0.00000 0.00000 -0.00000 -0.00000 2.11135 A7 2.25599 -0.00000 0.00000 -0.00000 -0.00000 2.25599 A8 1.95899 0.00000 -0.00000 0.00000 -0.00000 1.95899 A9 2.01127 0.00000 -0.00000 0.00000 0.00000 2.01127 A10 2.15100 -0.00000 -0.00000 0.00000 0.00000 2.15100 A11 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A12 1.92579 -0.00000 0.00000 -0.00000 -0.00000 1.92579 A13 2.21563 0.00000 0.00000 0.00000 0.00000 2.21563 A14 2.14177 0.00000 -0.00000 0.00000 0.00000 2.14177 A15 1.96121 -0.00000 0.00000 0.00000 0.00000 1.96121 A16 1.87759 0.00000 0.00000 -0.00000 -0.00000 1.87759 A17 1.90844 -0.00000 -0.00000 0.00000 0.00000 1.90844 A18 1.92025 0.00000 -0.00000 -0.00000 -0.00000 1.92025 A19 1.88301 0.00000 0.00000 0.00000 0.00000 1.88301 A20 1.91322 0.00000 0.00000 -0.00000 -0.00000 1.91322 A21 1.83668 -0.00000 -0.00000 -0.00000 -0.00000 1.83668 A22 1.95111 0.00000 0.00000 -0.00000 -0.00000 1.95111 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3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D60 -0.05974 0.00000 0.00000 -0.00000 0.00000 -0.05974 D61 0.06246 -0.00000 -0.00000 0.00000 -0.00000 0.06246 D62 -3.13865 0.00000 0.00000 0.00000 0.00000 -3.13865 D63 -3.11027 0.00000 -0.00000 -0.00000 -0.00000 -3.11027 D64 0.09459 0.00000 -0.00000 0.00000 0.00000 0.09459 D65 0.09164 -0.00000 -0.00000 -0.00000 -0.00000 0.09164 D66 -2.98669 -0.00000 -0.00000 0.00000 0.00000 -2.98669 D67 -0.04002 0.00000 0.00000 0.00000 0.00000 -0.04002 D68 3.03529 0.00000 0.00000 -0.00000 -0.00000 3.03529 D69 3.05567 0.00000 0.00000 -0.00000 0.00000 3.05567 D70 -0.04259 -0.00000 0.00000 0.00000 0.00000 -0.04259 D71 0.07943 0.00000 -0.00000 0.00000 -0.00000 0.07943 D72 -3.11919 0.00000 -0.00000 0.00000 -0.00000 -3.11919 D73 -3.07156 0.00000 -0.00000 0.00000 0.00000 -3.07156 D74 0.01300 0.00000 -0.00000 0.00000 -0.00000 0.01300 D75 0.00590 -0.00000 0.00000 -0.00000 0.00000 0.00590 D76 3.13674 -0.00000 -0.00000 -0.00000 -0.00000 3.13674 D77 -3.12697 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-0.00000 0.00000 -0.00000 -0.00102 D96 3.14135 -0.00000 0.00000 -0.00000 0.00000 3.14135 D97 3.13866 -0.00000 -0.00000 0.00000 -0.00000 3.13866 D98 -0.00215 -0.00000 -0.00000 0.00000 -0.00000 -0.00215 D99 0.00130 -0.00000 0.00000 -0.00000 0.00000 0.00130 D100 -3.14099 -0.00000 0.00000 0.00000 0.00000 -3.14099 D101 -3.14107 -0.00000 -0.00000 0.00000 -0.00000 -3.14107 D102 -0.00018 -0.00000 -0.00000 0.00000 -0.00000 -0.00018 D103 0.00045 0.00000 0.00000 -0.00000 0.00000 0.00045 D104 3.14091 -0.00000 0.00000 0.00000 0.00000 3.14091 D105 -3.14043 0.00000 0.00000 -0.00000 0.00000 -3.14043 D106 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000017 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-5.856272D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188306 5.347829 7.722857 2 9 0 -0.344095 7.422911 1.453281 3 9 0 2.950014 10.166725 4.809991 4 8 0 2.719522 5.927454 5.037973 5 1 0 1.771461 5.742808 4.994542 6 7 0 5.179230 6.080574 1.628700 7 7 0 4.919259 8.144663 2.520672 8 7 0 4.750543 7.192480 3.465950 9 7 0 1.879733 7.719599 8.749509 10 7 0 -0.096606 9.160462 15.950381 11 6 0 5.173796 7.427113 1.441488 12 6 0 4.904917 5.972063 2.915323 13 6 0 4.413374 7.545205 4.822136 14 6 0 2.912827 7.320034 5.134174 15 6 0 2.012012 8.104090 4.118703 16 6 0 1.196085 7.402884 3.224927 17 6 0 0.435484 8.112366 2.306437 18 6 0 0.408444 9.509772 2.296061 19 6 0 1.248411 10.183507 3.158237 20 6 0 2.047291 9.496761 4.029116 21 6 0 2.560826 7.839703 6.471362 22 6 0 2.201594 7.117191 7.595872 23 6 0 1.753337 5.496161 9.349035 24 6 0 1.635890 6.839037 9.731222 25 6 0 1.266571 7.314691 11.074062 26 6 0 1.078599 6.427625 12.143053 27 6 0 0.727847 6.898031 13.398754 28 6 0 0.560139 8.274455 13.603996 29 6 0 0.748092 9.170786 12.542195 30 6 0 1.098252 8.689874 11.291058 31 6 0 0.198002 8.763484 14.898066 32 1 0 5.368847 7.893625 0.485291 33 1 0 4.809612 5.058635 3.484119 34 1 0 1.179775 6.320364 3.182977 35 1 0 -0.313664 10.013224 1.654318 36 1 0 2.573269 8.916985 6.600304 37 1 0 1.594798 4.613722 9.953841 38 1 0 1.209396 5.359458 12.007203 39 1 0 0.584684 6.206685 14.221912 40 1 0 0.618306 10.235441 12.703552 41 1 0 1.245106 9.375146 10.463879 42 1 0 4.669888 8.593163 4.962551 43 1 0 4.995827 6.929216 5.511920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072948 0.000000 3 F 5.682142 5.444922 0.000000 4 O 2.797633 4.946934 4.251649 0.000000 5 H 2.788094 4.454083 4.581931 0.966850 0.000000 6 N 6.827978 5.686805 5.637964 4.206751 4.801653 7 N 6.507158 5.418777 3.634232 4.011442 4.668788 8 N 5.299910 5.482634 3.727530 2.862970 3.648709 9 N 2.602791 7.633372 4.759593 4.206248 4.244903 10 N 9.351425 14.602953 11.593219 11.724485 11.627572 11 C 7.258936 5.517904 4.878267 4.605121 5.199708 12 C 5.557160 5.638675 5.000660 3.046899 3.767527 13 C 4.265391 5.830751 3.002322 2.352199 3.202821 14 C 3.334036 4.916004 2.865331 1.409220 1.951885 15 C 4.540703 3.622115 2.369006 2.466450 2.529944 16 C 5.043721 2.347612 3.636965 2.790142 2.493682 17 C 6.328717 1.345721 4.100126 4.177554 3.824337 18 C 7.066809 2.373096 3.634695 5.068744 4.830076 19 C 6.715873 3.614394 2.371503 4.879710 4.833778 20 C 5.556730 4.080994 1.368768 3.769568 3.885910 21 C 2.813262 5.813211 2.885594 2.395096 2.683480 22 C 1.773963 6.656232 4.197728 2.868200 2.973359 23 C 1.689869 8.393719 6.621867 4.439007 4.361510 24 C 2.561718 8.531445 6.084319 4.902227 4.863768 25 C 3.993585 9.755275 7.085666 6.361593 6.299706 26 C 4.683540 10.829860 8.441377 7.309237 7.214584 27 C 6.062332 12.004952 9.454588 8.649360 8.547189 28 C 6.767856 12.214035 9.307347 9.140465 9.055343 29 C 6.317851 11.278827 8.101070 8.409464 8.352567 30 C 5.008947 10.023343 6.900315 7.025706 6.984592 31 C 8.192169 13.522324 10.550446 10.565157 10.472823 32 H 8.305376 5.813456 5.451676 5.622426 6.156342 33 H 4.992172 6.022856 5.595411 2.745503 3.461190 34 H 4.751155 2.555315 4.536013 2.442583 1.991340 35 H 8.053132 2.598281 4.542404 6.110880 5.808726 36 H 3.761275 6.102058 2.215628 3.376323 3.646473 37 H 2.422490 9.160260 7.689710 5.211204 5.089271 38 H 4.394773 10.865378 8.828331 7.153549 7.045586 39 H 6.748849 12.860006 10.481457 9.432933 9.314932 40 H 7.152690 11.636371 8.231032 9.040738 8.996796 41 H 4.962067 9.355622 5.958167 6.595524 6.586697 42 H 4.930490 6.230930 2.336094 3.303880 4.065271 43 H 3.907838 6.725403 3.893523 2.531742 3.474447 6 7 8 9 10 6 N 0.000000 7 N 2.263551 0.000000 8 N 2.189885 1.352283 0.000000 9 N 8.017419 6.943904 6.036174 0.000000 10 N 15.570186 14.371772 13.536204 7.604903 0.000000 11 C 1.359502 1.320721 2.081500 8.021444 15.533499 12 C 1.320008 2.208199 1.347753 6.800246 14.321098 13 C 3.595791 2.431462 1.441298 4.676965 12.115560 14 C 4.354445 3.396495 2.485245 3.781214 11.376914 15 C 4.508437 3.317745 2.959168 4.648623 12.064443 16 C 4.490199 3.861119 3.568829 5.575723 12.911131 17 C 5.204866 4.489007 4.561842 6.614628 13.694481 18 C 5.913135 4.718201 5.058884 6.856850 13.668121 19 C 5.884291 4.247176 4.615827 6.142617 12.903280 20 C 5.219327 3.514509 3.596448 5.046632 12.117175 21 C 5.779442 4.611200 3.774422 2.380812 9.932680 22 C 6.748929 5.847996 4.853769 1.340659 8.902499 23 C 8.466514 7.978983 6.816996 2.306314 7.773490 24 C 8.875889 8.029770 7.005685 1.341122 6.860647 25 C 10.297904 9.337637 8.368774 2.437923 5.389211 26 C 11.291025 10.501862 9.453057 3.718488 4.831692 27 C 12.610203 11.724107 10.720512 4.859763 3.508435 28 C 13.021400 11.910452 11.023164 5.061150 2.592651 29 C 12.177388 10.903325 10.114916 4.215569 3.511318 30 C 10.808515 9.582120 8.764345 2.830481 4.833055 31 C 14.425211 13.261715 12.405118 6.459308 1.162649 32 H 2.151857 2.099506 3.123817 8.972263 16.451294 33 H 2.150246 3.234783 2.134740 6.587052 14.010840 34 H 4.297548 4.213130 3.686604 5.782221 13.141610 35 H 6.755611 5.623662 6.073286 7.772609 14.323119 36 H 6.289126 4.769019 4.187913 2.556131 9.726842 37 H 9.181927 8.875336 7.661687 3.343363 7.713117 38 H 11.135211 10.560054 9.426171 4.078258 5.630445 39 H 13.405773 12.627879 11.576567 5.823509 3.489492 40 H 12.677433 11.249915 10.567321 4.853361 3.494077 41 H 10.217237 8.837875 8.125462 2.466303 5.652254 42 H 4.205603 2.495218 2.051398 4.784258 11.990567 43 H 3.979099 3.229666 2.077370 4.562535 11.826783 11 12 13 14 15 11 C 0.000000 12 C 2.088457 0.000000 13 C 3.467127 2.520382 0.000000 14 C 4.331209 3.272423 1.549100 0.000000 15 C 4.197934 3.789797 2.563925 1.567608 0.000000 16 C 4.359292 3.987298 3.594758 2.568909 1.398665 17 C 4.865111 4.992742 4.740678 3.842020 2.402044 18 C 5.270326 5.754749 5.126407 4.372845 2.805244 19 C 5.094465 5.582590 4.443669 3.856694 2.414448 20 C 4.555688 4.672265 3.167934 2.590067 1.395995 21 C 5.683087 4.650619 2.497721 1.477170 2.430248 22 C 6.841526 5.525108 3.573343 2.570400 3.619478 23 C 8.829349 7.179944 5.636239 4.736664 5.850178 24 C 9.032292 7.608855 5.684383 4.795287 5.765605 25 C 10.395457 9.033562 7.003005 6.163802 7.039592 26 C 11.501874 9.999963 8.121916 7.299669 8.250575 27 C 12.768030 11.322882 9.357367 8.558943 9.445793 28 C 13.035736 11.765452 9.617707 8.842169 9.597279 29 C 12.076959 10.963015 8.699202 7.936632 8.584320 30 C 10.733995 9.593234 7.358482 6.563259 7.254019 31 C 14.409160 13.173200 10.989901 10.236572 10.950804 32 H 1.081662 3.132520 4.454498 5.288966 4.951193 33 H 3.148755 1.080261 2.851372 3.381480 4.183786 34 H 4.495540 3.750952 3.826650 2.794635 2.179423 35 H 6.070048 6.719725 6.202507 5.456457 3.889313 36 H 5.966224 5.261961 2.903385 2.194331 2.670983 37 H 9.653214 7.895741 6.547698 5.682474 6.812164 38 H 11.472838 9.833334 8.165057 7.347385 8.390807 39 H 13.634098 12.106132 10.237494 9.447051 10.378451 40 H 12.468892 11.504819 9.151864 8.429703 8.954592 41 H 10.031599 9.052950 6.724275 5.950675 6.516517 42 H 3.743191 3.334149 1.087995 2.176597 2.831179 43 H 4.104631 2.768885 1.092930 2.152747 3.496361 16 17 18 19 20 16 C 0.000000 17 C 1.387625 0.000000 18 C 2.433546 1.397706 0.000000 19 C 2.781916 2.382444 1.379424 0.000000 20 C 2.399083 2.735342 2.385261 1.366843 0.000000 21 C 3.548616 4.683805 4.985481 4.265285 2.995685 22 C 4.494200 5.664596 6.085049 5.477541 4.290444 23 C 6.438232 7.627546 8.225707 7.781527 6.662789 24 C 6.545474 7.628223 7.995065 7.385104 6.304504 25 C 7.849947 8.842977 9.088898 8.419663 7.416348 26 C 8.972062 10.000548 10.339825 9.739733 8.728913 27 C 10.197102 11.162418 11.410214 10.767244 9.812464 28 C 10.434996 11.299410 11.376221 10.641057 9.766473 29 C 9.494086 10.295082 10.257364 9.451698 8.617812 30 C 8.168745 9.027524 9.058589 8.270204 7.368008 31 C 11.794472 12.610688 12.625836 11.871959 11.049508 32 H 5.015813 5.263316 5.522356 5.419058 5.114829 33 H 4.315120 5.463077 6.371372 6.249214 5.255892 34 H 1.083455 2.129217 3.399102 3.863833 3.399712 35 H 3.400005 2.144701 1.089376 2.175051 3.388291 36 H 3.947444 4.863623 4.854314 3.899635 2.687713 37 H 7.294976 8.489246 9.166260 8.793334 7.690981 38 H 9.016881 10.113472 10.591171 10.078551 9.026030 39 H 11.078736 12.067826 12.376080 11.775422 10.810037 40 H 9.909669 10.613240 10.434869 9.566231 8.822329 41 H 7.502976 8.294213 8.211661 7.350229 6.485713 42 H 4.062439 5.021582 5.109818 4.182254 2.926739 43 H 4.460128 5.698394 6.168071 5.493029 4.181490 21 22 23 24 25 21 C 0.000000 22 C 1.384049 0.000000 23 C 3.798056 2.429456 0.000000 24 C 3.533203 2.226457 1.401135 0.000000 25 C 4.809946 3.607087 2.553373 1.471687 0.000000 26 C 6.029845 4.734287 3.021495 2.509334 1.401771 27 C 7.227400 5.991110 4.406483 3.778731 2.422400 28 C 7.420662 6.334918 5.219898 4.268026 2.796562 29 C 6.474009 5.549417 4.970881 3.758564 2.422668 30 C 5.107972 4.164744 3.794785 2.479463 1.402336 31 C 8.800320 7.748980 6.624667 5.698007 4.226564 32 H 6.612181 7.822705 9.868420 10.026683 11.370396 33 H 4.659936 5.286391 6.627933 7.229706 8.674686 34 H 3.876748 4.599206 6.247284 6.584572 7.953958 35 H 6.015880 7.072171 9.158877 8.894527 9.925261 36 H 1.085042 2.090109 4.464286 3.872879 4.928419 37 H 4.844360 3.492217 1.081491 2.236801 2.942425 38 H 6.214782 4.851178 2.716693 2.747934 2.167247 39 H 8.163510 6.880975 5.061178 4.655233 3.406113 40 H 6.953641 6.190208 5.916237 4.626638 3.406796 41 H 4.475365 3.773419 4.067887 2.668585 2.149013 42 H 2.700436 3.899404 6.110559 5.917966 7.111092 43 H 2.771055 3.490835 5.224063 5.394425 6.707710 26 27 28 29 30 26 C 0.000000 27 C 1.386035 0.000000 28 C 2.411211 1.401712 0.000000 29 C 2.791680 2.428892 1.402197 0.000000 30 C 2.417447 2.791108 2.410772 1.385363 0.000000 31 C 3.717766 2.451242 1.430003 2.453288 3.718383 32 H 12.508349 13.758184 13.977451 12.975032 11.646313 33 H 9.527420 10.878611 11.437283 10.744974 9.375948 34 H 8.961289 10.242072 10.620738 9.793172 8.447616 35 H 11.171771 12.195120 12.107092 10.971914 9.829116 36 H 6.257237 7.328075 7.315548 6.221074 4.922442 37 H 2.889525 4.223399 5.272108 5.308796 4.318533 38 H 1.084686 2.129673 3.386516 3.876240 3.408356 39 H 2.148121 1.084455 2.158262 3.410871 3.875549 40 H 3.876273 3.410808 2.158622 1.084606 2.148084 41 H 3.396355 3.875196 3.397210 2.146668 1.084153 42 H 8.315438 9.464813 9.574246 8.553662 7.267458 43 H 7.718043 8.967651 9.325594 8.514262 7.189537 31 32 33 34 35 31 C 0.000000 32 H 15.336961 0.000000 33 H 12.855778 4.164478 0.000000 34 H 12.007332 5.225034 3.854655 0.000000 35 H 13.312420 6.176589 7.358266 4.266659 0.000000 36 H 8.632399 6.801169 5.440469 4.512471 5.830858 37 H 6.604311 10.707691 7.238113 6.994960 10.083597 38 H 4.579017 12.509097 9.257161 8.876440 11.452488 39 H 2.672812 14.643386 11.596044 11.055548 13.162112 40 H 2.675669 13.316818 11.373843 10.309434 11.090696 41 H 4.597017 10.898274 8.947347 7.896044 8.969129 42 H 10.896845 4.585167 3.833820 4.529171 6.147908 43 H 10.699691 5.131884 2.765091 4.511866 7.251407 36 37 38 39 40 36 H 0.000000 37 H 5.542715 0.000000 38 H 6.614432 2.218323 0.000000 39 H 8.330012 4.666293 2.452140 0.000000 40 H 6.542923 6.333891 4.960796 4.305510 0.000000 41 H 4.111100 4.801415 4.302194 4.959648 2.479742 42 H 2.680094 7.085556 8.488756 10.398073 8.890190 43 H 3.317317 6.054682 7.680489 9.790005 9.045075 41 42 43 41 H 0.000000 42 H 6.527269 0.000000 43 H 6.676255 1.782348 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): 0.3150512 0.0583377 0.0552083 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 2801.3843363690 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-83015.chk" B after Tr= -0.000004 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= 37192323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 214. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3336 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 214. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 3347 2679. Error on total polarization charges = 0.00821 SCF Done: E(RAPF) = -1753.54017657 A.U. after 5 cycles NFock= 5 Conv=0.52D-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 0.000000439 0.000000031 0.000000082 2 9 -0.000001120 -0.000000453 0.000000519 3 9 -0.000000732 0.000000068 -0.000000202 4 8 -0.000000196 0.000000032 -0.000000071 5 1 -0.000000159 -0.000000098 0.000000125 6 7 -0.000000909 0.000000237 -0.000000605 7 7 -0.000000987 0.000000216 -0.000000565 8 7 -0.000000667 0.000000238 -0.000000535 9 7 0.000000366 -0.000000008 0.000000059 10 7 0.000001687 -0.000000060 0.000000429 11 6 -0.000001116 0.000000239 -0.000000630 12 6 -0.000000635 0.000000266 -0.000000514 13 6 -0.000000422 0.000000230 -0.000000467 14 6 -0.000000343 0.000000049 -0.000000151 15 6 -0.000000642 -0.000000132 0.000000033 16 6 -0.000000735 -0.000000196 0.000000206 17 6 -0.000001014 -0.000000346 0.000000360 18 6 -0.000001235 -0.000000393 0.000000287 19 6 -0.000001096 -0.000000057 0.000000128 20 6 -0.000000838 -0.000000162 -0.000000019 21 6 -0.000000130 0.000000036 -0.000000067 22 6 0.000000204 0.000000023 -0.000000000 23 6 0.000000774 0.000000007 0.000000111 24 6 0.000000687 0.000000017 0.000000100 25 6 0.000000900 -0.000000012 0.000000194 26 6 0.000001230 -0.000000008 0.000000262 27 6 0.000001430 0.000000009 0.000000323 28 6 0.000001308 -0.000000040 0.000000319 29 6 0.000000974 -0.000000049 0.000000281 30 6 0.000000776 -0.000000019 0.000000200 31 6 0.000001527 -0.000000060 0.000000346 32 1 -0.000001374 0.000000241 -0.000000680 33 1 -0.000000398 0.000000247 -0.000000492 34 1 -0.000000619 -0.000000206 0.000000237 35 1 -0.000001401 -0.000000428 0.000000449 36 1 -0.000000228 0.000000032 -0.000000121 37 1 0.000001006 0.000000017 0.000000182 38 1 0.000001335 0.000000011 0.000000254 39 1 0.000001693 -0.000000012 0.000000354 40 1 0.000000881 -0.000000056 0.000000254 41 1 0.000000520 -0.000000027 0.000000148 42 1 -0.000000530 0.000000257 -0.000000547 43 1 -0.000000212 0.000000321 -0.000000578 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001693 RMS 0.000000583 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 0.000000013 Search for a local minimum. Step number 88 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 88 Trust test= 0.00D+00 RLast= 8.66D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 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 --- 0.00064 0.00326 0.00481 0.00551 0.00842 Eigenvalues --- 0.01193 0.01506 0.01531 0.01708 0.01786 Eigenvalues --- 0.01818 0.01872 0.01936 0.02026 0.02064 Eigenvalues --- 0.02064 0.02102 0.02127 0.02132 0.02169 Eigenvalues --- 0.02171 0.02179 0.02201 0.02208 0.02255 Eigenvalues --- 0.02298 0.02341 0.02460 0.02480 0.02496 Eigenvalues --- 0.02528 0.03940 0.04550 0.04878 0.05497 Eigenvalues --- 0.05802 0.06261 0.06526 0.07192 0.07350 Eigenvalues --- 0.07715 0.08346 0.09454 0.11956 0.12704 Eigenvalues --- 0.15030 0.15686 0.15858 0.15934 0.15962 Eigenvalues --- 0.15994 0.16004 0.16006 0.16027 0.16069 Eigenvalues --- 0.16185 0.16640 0.18812 0.20759 0.22033 Eigenvalues --- 0.22675 0.22950 0.23039 0.23355 0.23717 Eigenvalues --- 0.23911 0.24260 0.24404 0.24753 0.24977 Eigenvalues --- 0.25041 0.25134 0.25458 0.25827 0.26016 Eigenvalues --- 0.27395 0.28330 0.31669 0.33131 0.34317 Eigenvalues --- 0.34449 0.34659 0.34970 0.35220 0.35325 Eigenvalues --- 0.35357 0.35385 0.35444 0.35538 0.35734 Eigenvalues --- 0.35835 0.35925 0.36309 0.37140 0.39811 Eigenvalues --- 0.40388 0.40855 0.41402 0.41748 0.42381 Eigenvalues --- 0.43125 0.44064 0.44810 0.45556 0.45693 Eigenvalues --- 0.46188 0.46533 0.46784 0.47135 0.48518 Eigenvalues --- 0.49487 0.50029 0.51563 0.51959 0.52204 Eigenvalues --- 0.53280 0.54195 0.54638 0.55978 0.57044 Eigenvalues --- 0.59861 0.66201 1.26342 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-1.38693262D-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= 6.44726392D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001316 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35230 -0.00000 0.00000 -0.00000 -0.00000 3.35230 R2 3.19339 -0.00000 0.00000 -0.00000 -0.00000 3.19339 R3 2.54304 0.00000 0.00000 0.00000 0.00000 2.54305 R4 2.58660 0.00000 0.00000 0.00000 0.00000 2.58660 R5 1.82708 -0.00000 0.00000 -0.00000 -0.00000 1.82708 R6 2.66304 -0.00000 0.00000 -0.00000 -0.00000 2.66304 R7 2.56909 -0.00000 0.00000 -0.00000 -0.00000 2.56909 R8 2.49445 0.00000 0.00000 0.00000 0.00000 2.49445 R9 2.55544 -0.00000 0.00000 -0.00000 -0.00000 2.55544 R10 2.49580 0.00000 0.00000 0.00000 0.00000 2.49580 R11 2.54688 -0.00000 0.00000 -0.00000 -0.00000 2.54688 R12 2.72366 -0.00000 0.00000 0.00000 0.00000 2.72366 R13 2.53348 -0.00000 0.00000 -0.00000 -0.00000 2.53348 R14 2.53435 -0.00000 0.00000 -0.00000 -0.00000 2.53435 R15 2.19709 -0.00000 0.00000 -0.00000 -0.00000 2.19709 R16 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 R17 2.04140 -0.00000 0.00000 -0.00000 -0.00000 2.04140 R18 2.92738 0.00000 0.00000 -0.00000 -0.00000 2.92738 R19 2.05601 -0.00000 0.00000 -0.00000 -0.00000 2.05601 R20 2.06534 -0.00000 0.00000 -0.00000 -0.00000 2.06534 R21 2.96235 -0.00000 0.00000 0.00000 0.00000 2.96235 R22 2.79145 -0.00000 0.00000 -0.00000 -0.00000 2.79145 R23 2.64309 -0.00000 0.00000 -0.00000 -0.00000 2.64309 R24 2.63805 0.00000 0.00000 0.00000 0.00000 2.63805 R25 2.62223 -0.00000 0.00000 -0.00000 -0.00000 2.62223 R26 2.04743 -0.00000 0.00000 -0.00000 -0.00000 2.04743 R27 2.64128 0.00000 0.00000 0.00000 0.00000 2.64128 R28 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R29 2.05862 0.00000 0.00000 0.00000 0.00000 2.05862 R30 2.58296 0.00000 0.00000 0.00000 0.00000 2.58296 R31 2.61547 -0.00000 0.00000 -0.00000 -0.00000 2.61547 R32 2.05043 -0.00000 0.00000 -0.00000 -0.00000 2.05043 R33 2.64776 -0.00000 0.00000 0.00000 0.00000 2.64776 R34 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04372 R35 2.78109 0.00000 0.00000 0.00000 0.00000 2.78109 R36 2.64896 -0.00000 0.00000 0.00000 0.00000 2.64896 R37 2.65003 -0.00000 0.00000 0.00000 0.00000 2.65003 R38 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R39 2.04976 -0.00000 0.00000 -0.00000 -0.00000 2.04976 R40 2.64885 -0.00000 0.00000 -0.00000 -0.00000 2.64885 R41 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 R42 2.64977 -0.00000 0.00000 -0.00000 -0.00000 2.64977 R43 2.70231 -0.00000 0.00000 -0.00000 -0.00000 2.70231 R44 2.61796 -0.00000 0.00000 -0.00000 -0.00000 2.61796 R45 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R46 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 A1 1.55406 -0.00000 0.00000 0.00000 0.00000 1.55406 A2 1.90318 0.00000 0.00000 0.00000 0.00000 1.90318 A3 1.78730 -0.00000 0.00000 -0.00000 -0.00000 1.78730 A4 1.78511 0.00000 0.00000 0.00000 0.00000 1.78511 A5 1.91530 -0.00000 0.00000 -0.00000 -0.00000 1.91530 A6 2.11135 0.00000 0.00000 0.00000 0.00000 2.11135 A7 2.25599 0.00000 0.00000 -0.00000 -0.00000 2.25599 A8 1.95899 -0.00000 0.00000 0.00000 0.00000 1.95899 A9 2.01127 -0.00000 0.00000 -0.00000 -0.00000 2.01127 A10 2.15100 0.00000 0.00000 0.00000 0.00000 2.15100 A11 2.12089 0.00000 0.00000 -0.00000 -0.00000 2.12089 A12 1.92579 0.00000 0.00000 0.00000 0.00000 1.92579 A13 2.21563 -0.00000 0.00000 -0.00000 -0.00000 2.21563 A14 2.14177 -0.00000 0.00000 0.00000 0.00000 2.14177 A15 1.96121 0.00000 0.00000 -0.00000 -0.00000 1.96121 A16 1.87759 -0.00000 0.00000 -0.00000 -0.00000 1.87759 A17 1.90844 0.00000 0.00000 0.00000 0.00000 1.90844 A18 1.92025 0.00000 0.00000 0.00000 0.00000 1.92025 A19 1.88301 0.00000 0.00000 0.00000 0.00000 1.88301 A20 1.91322 -0.00000 0.00000 0.00000 0.00000 1.91322 A21 1.83668 0.00000 0.00000 0.00000 0.00000 1.83668 A22 1.95111 -0.00000 0.00000 0.00000 0.00000 1.95111 A23 1.95709 0.00000 0.00000 0.00000 0.00000 1.95709 A24 1.93205 0.00000 0.00000 0.00000 0.00000 1.93205 A25 1.94124 -0.00000 0.00000 0.00000 0.00000 1.94124 A26 1.84783 -0.00000 0.00000 -0.00000 -0.00000 1.84783 A27 2.09257 -0.00000 0.00000 -0.00000 -0.00000 2.09257 A28 2.12471 0.00000 0.00000 0.00000 0.00000 2.12471 A29 2.06449 0.00000 0.00000 -0.00000 -0.00000 2.06449 A30 2.07877 0.00000 0.00000 -0.00000 -0.00000 2.07877 A31 2.13463 -0.00000 0.00000 0.00000 0.00000 2.13463 A32 2.06800 -0.00000 0.00000 -0.00000 -0.00000 2.06800 A33 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 A34 2.09014 -0.00000 0.00000 -0.00000 -0.00000 2.09014 A35 2.12551 0.00000 0.00000 0.00000 0.00000 2.12551 A36 2.06223 0.00000 0.00000 0.00000 0.00000 2.06223 A37 2.07059 -0.00000 0.00000 -0.00000 -0.00000 2.07059 A38 2.14851 -0.00000 0.00000 -0.00000 -0.00000 2.14851 A39 2.10451 -0.00000 0.00000 -0.00000 -0.00000 2.10451 A40 2.05822 -0.00000 0.00000 -0.00000 -0.00000 2.05822 A41 2.09790 -0.00000 0.00000 -0.00000 -0.00000 2.09790 A42 2.12628 0.00000 0.00000 0.00000 0.00000 2.12628 A43 2.23152 0.00000 0.00000 0.00000 0.00000 2.23152 A44 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 A45 2.00945 0.00000 0.00000 -0.00000 -0.00000 2.00945 A46 1.96576 0.00000 0.00000 -0.00000 -0.00000 1.96576 A47 2.19048 0.00000 0.00000 0.00000 0.00000 2.19048 A48 2.12573 -0.00000 0.00000 -0.00000 -0.00000 2.12573 A49 1.94786 0.00000 0.00000 0.00000 0.00000 1.94786 A50 2.09933 -0.00000 0.00000 -0.00000 -0.00000 2.09933 A51 2.23596 -0.00000 0.00000 0.00000 0.00000 2.23596 A52 1.99805 0.00000 0.00000 -0.00000 -0.00000 1.99805 A53 2.09594 0.00000 0.00000 -0.00000 -0.00000 2.09594 A54 2.18914 -0.00000 0.00000 0.00000 0.00000 2.18914 A55 2.12346 0.00000 0.00000 0.00000 0.00000 2.12346 A56 2.08089 0.00000 0.00000 -0.00000 -0.00000 2.08089 A57 2.07884 -0.00000 0.00000 -0.00000 -0.00000 2.07884 A58 2.10604 -0.00000 0.00000 0.00000 0.00000 2.10604 A59 2.10773 0.00000 0.00000 0.00000 0.00000 2.10773 A60 2.06940 0.00000 0.00000 -0.00000 -0.00000 2.06940 A61 2.09001 0.00000 0.00000 0.00000 0.00000 2.09001 A62 2.09986 -0.00000 0.00000 -0.00000 -0.00000 2.09986 A63 2.09332 0.00000 0.00000 0.00000 0.00000 2.09332 A64 2.09530 0.00000 0.00000 -0.00000 -0.00000 2.09530 A65 2.09279 -0.00000 0.00000 0.00000 0.00000 2.09279 A66 2.09509 -0.00000 0.00000 0.00000 0.00000 2.09509 A67 2.08961 0.00000 0.00000 0.00000 0.00000 2.08961 A68 2.09299 0.00000 0.00000 0.00000 0.00000 2.09299 A69 2.10059 -0.00000 0.00000 -0.00000 -0.00000 2.10059 A70 2.10656 -0.00000 0.00000 0.00000 0.00000 2.10656 A71 2.07776 0.00000 0.00000 0.00000 0.00000 2.07776 A72 2.09887 0.00000 0.00000 -0.00000 -0.00000 2.09887 A73 3.14103 -0.00000 0.00000 -0.00000 -0.00000 3.14103 A74 3.14140 -0.00000 0.00000 0.00000 0.00000 3.14140 D1 -0.00587 0.00000 0.00000 0.00000 0.00000 -0.00587 D2 3.08322 0.00000 0.00000 0.00000 0.00000 3.08322 D3 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 D4 3.13368 -0.00000 0.00000 0.00000 0.00000 3.13368 D5 -2.88767 -0.00000 0.00000 0.00000 0.00000 -2.88767 D6 -0.78937 0.00000 0.00000 0.00000 0.00000 -0.78937 D7 1.28275 -0.00000 0.00000 0.00000 0.00000 1.28275 D8 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D9 3.13691 0.00000 0.00000 0.00000 0.00000 3.13691 D10 -0.00479 0.00000 0.00000 -0.00000 -0.00000 -0.00479 D11 3.13760 0.00000 0.00000 0.00000 0.00000 3.13760 D12 -0.00371 -0.00000 0.00000 0.00000 0.00000 -0.00371 D13 -3.11301 -0.00000 0.00000 0.00000 0.00000 -3.11301 D14 0.00070 0.00000 0.00000 -0.00000 -0.00000 0.00070 D15 -3.13381 -0.00000 0.00000 -0.00000 -0.00000 -3.13381 D16 0.00565 -0.00000 0.00000 0.00000 0.00000 0.00565 D17 -3.13670 -0.00000 0.00000 -0.00000 -0.00000 -3.13670 D18 3.11148 0.00000 0.00000 -0.00000 -0.00000 3.11148 D19 -0.03087 -0.00000 0.00000 -0.00000 -0.00000 -0.03087 D20 1.78451 -0.00000 0.00000 0.00000 0.00000 1.78451 D21 -0.33169 -0.00000 0.00000 0.00000 0.00000 -0.33169 D22 -2.40829 0.00000 0.00000 0.00000 0.00000 -2.40829 D23 -1.31783 -0.00000 0.00000 0.00000 0.00000 -1.31783 D24 2.84917 -0.00000 0.00000 0.00000 0.00000 2.84917 D25 0.77256 0.00000 0.00000 0.00000 0.00000 0.77256 D26 0.01030 -0.00000 0.00000 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1.01629 D45 0.10671 -0.00000 0.00000 -0.00000 -0.00000 0.10671 D46 -3.02533 -0.00000 0.00000 -0.00000 -0.00000 -3.02533 D47 -1.94464 -0.00000 0.00000 -0.00000 -0.00000 -1.94464 D48 1.20651 -0.00000 0.00000 -0.00000 -0.00000 1.20651 D49 2.23879 -0.00000 0.00000 -0.00000 -0.00000 2.23879 D50 -0.89325 -0.00000 0.00000 -0.00000 -0.00000 -0.89325 D51 -3.10837 -0.00000 0.00000 -0.00000 -0.00000 -3.10837 D52 -0.03198 -0.00000 0.00000 -0.00000 -0.00000 -0.03198 D53 -0.02292 -0.00000 0.00000 -0.00000 -0.00000 -0.02292 D54 3.05347 0.00000 0.00000 -0.00000 -0.00000 3.05347 D55 0.05954 -0.00000 0.00000 0.00000 0.00000 0.05954 D56 -3.12445 0.00000 0.00000 0.00000 0.00000 -3.12445 D57 -3.02482 -0.00000 0.00000 0.00000 0.00000 -3.02482 D58 0.07438 0.00000 0.00000 0.00000 0.00000 0.07438 D59 3.14136 -0.00000 0.00000 0.00000 0.00000 3.14136 D60 -0.05974 -0.00000 0.00000 -0.00000 -0.00000 -0.05975 D61 0.06246 -0.00000 0.00000 0.00000 0.00000 0.06246 D62 -3.13865 -0.00000 0.00000 -0.00000 -0.00000 -3.13865 D63 -3.11027 0.00000 0.00000 0.00000 0.00000 -3.11027 D64 0.09459 -0.00000 0.00000 0.00000 0.00000 0.09459 D65 0.09164 0.00000 0.00000 0.00000 0.00000 0.09164 D66 -2.98669 -0.00000 0.00000 0.00000 0.00000 -2.98669 D67 -0.04002 -0.00000 0.00000 -0.00000 -0.00000 -0.04002 D68 3.03529 0.00000 0.00000 -0.00000 -0.00000 3.03529 D69 3.05567 0.00000 0.00000 -0.00000 -0.00000 3.05567 D70 -0.04259 -0.00000 0.00000 -0.00000 -0.00000 -0.04259 D71 0.07943 -0.00000 0.00000 0.00000 0.00000 0.07943 D72 -3.11919 -0.00000 0.00000 0.00000 0.00000 -3.11919 D73 -3.07156 -0.00000 0.00000 -0.00000 -0.00000 -3.07156 D74 0.01300 -0.00000 0.00000 0.00000 0.00000 0.01300 D75 0.00590 0.00000 0.00000 -0.00000 -0.00000 0.00590 D76 3.13674 0.00000 0.00000 0.00000 0.00000 3.13674 D77 -3.12697 -0.00000 0.00000 -0.00000 -0.00000 -3.12698 D78 0.00386 -0.00000 0.00000 -0.00000 -0.00000 0.00386 D79 -3.07753 -0.00000 0.00000 -0.00002 -0.00002 -3.07755 D80 0.06396 -0.00000 0.00000 -0.00002 -0.00002 0.06394 D81 0.07538 -0.00000 0.00000 -0.00002 -0.00002 0.07536 D82 -3.06631 -0.00000 0.00000 -0.00002 -0.00002 -3.06633 D83 -3.13895 0.00000 0.00000 -0.00000 -0.00000 -3.13895 D84 0.00829 -0.00000 0.00000 -0.00000 -0.00000 0.00829 D85 0.00274 0.00000 0.00000 -0.00000 -0.00000 0.00274 D86 -3.13320 -0.00000 0.00000 -0.00000 -0.00000 -3.13321 D87 3.13923 0.00000 0.00000 0.00000 0.00000 3.13923 D88 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D89 -0.00245 0.00000 0.00000 0.00000 0.00000 -0.00245 D90 3.14026 -0.00000 0.00000 0.00000 0.00000 3.14026 D91 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13505 0.00000 0.00000 0.00000 0.00000 3.13505 D94 -0.00463 0.00000 0.00000 0.00000 0.00000 -0.00463 D95 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D96 3.14135 0.00000 0.00000 -0.00000 -0.00000 3.14135 D97 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D98 -0.00215 0.00000 0.00000 0.00000 0.00000 -0.00215 D99 0.00130 0.00000 0.00000 -0.00000 -0.00000 0.00130 D100 -3.14099 0.00000 0.00000 -0.00000 -0.00000 -3.14099 D101 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D102 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D103 0.00045 -0.00000 0.00000 -0.00000 -0.00000 0.00045 D104 3.14091 -0.00000 0.00000 -0.00000 -0.00000 3.14091 D105 -3.14043 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D106 0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-6.705881D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188313 5.347829 7.722858 2 9 0 -0.344098 7.422900 1.453287 3 9 0 2.950009 10.166725 4.809991 4 8 0 2.719529 5.927453 5.037975 5 1 0 1.771468 5.742805 4.994544 6 7 0 5.179231 6.080580 1.628697 7 7 0 4.919256 8.144669 2.520669 8 7 0 4.750544 7.192485 3.465948 9 7 0 1.879735 7.719598 8.749509 10 7 0 -0.096610 9.160464 15.950378 11 6 0 5.173793 7.427119 1.441485 12 6 0 4.904921 5.972069 2.915320 13 6 0 4.413376 7.545209 4.822135 14 6 0 2.912830 7.320034 5.134175 15 6 0 2.012011 8.104087 4.118704 16 6 0 1.196085 7.402878 3.224930 17 6 0 0.435480 8.112358 2.306441 18 6 0 0.408437 9.509764 2.296065 19 6 0 1.248403 10.183502 3.158239 20 6 0 2.047287 9.496759 4.029117 21 6 0 2.560829 7.839703 6.471363 22 6 0 2.201598 7.117191 7.595873 23 6 0 1.753342 5.496160 9.349036 24 6 0 1.635892 6.839037 9.731223 25 6 0 1.266571 7.314691 11.074062 26 6 0 1.078575 6.427624 12.143047 27 6 0 0.727823 6.898030 13.398748 28 6 0 0.560137 8.274457 13.603995 29 6 0 0.748114 9.170788 12.542199 30 6 0 1.098274 8.689876 11.291063 31 6 0 0.198000 8.763486 14.898064 32 1 0 5.368841 7.893631 0.485287 33 1 0 4.809619 5.058640 3.484116 34 1 0 1.179778 6.320358 3.182980 35 1 0 -0.313674 10.013214 1.654322 36 1 0 2.573271 8.916984 6.600304 37 1 0 1.594805 4.613721 9.953842 38 1 0 1.209353 5.359455 12.007194 39 1 0 0.584641 6.206683 14.221901 40 1 0 0.618345 10.235445 12.703560 41 1 0 1.245146 9.375149 10.463888 42 1 0 4.669887 8.593168 4.962549 43 1 0 4.995832 6.929221 5.511918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072945 0.000000 3 F 5.682142 5.444922 0.000000 4 O 2.797634 4.946934 4.251649 0.000000 5 H 2.788093 4.454082 4.581930 0.966850 0.000000 6 N 6.827980 5.686805 5.637964 4.206752 4.801652 7 N 6.507160 5.418778 3.634231 4.011442 4.668787 8 N 5.299912 5.482634 3.727530 2.862970 3.648709 9 N 2.602791 7.633369 4.759592 4.206248 4.244903 10 N 9.351425 14.602946 11.593217 11.724485 11.627571 11 C 7.258938 5.517905 4.878266 4.605122 5.199707 12 C 5.557162 5.638674 5.000659 3.046899 3.767527 13 C 4.265393 5.830751 3.002322 2.352199 3.202821 14 C 3.334037 4.916004 2.865331 1.409220 1.951885 15 C 4.540701 3.622115 2.369006 2.466450 2.529943 16 C 5.043719 2.347612 3.636965 2.790142 2.493681 17 C 6.328714 1.345721 4.100126 4.177554 3.824336 18 C 7.066806 2.373096 3.634695 5.068744 4.830075 19 C 6.715871 3.614394 2.371503 4.879710 4.833778 20 C 5.556728 4.080994 1.368768 3.769568 3.885910 21 C 2.813262 5.813210 2.885594 2.395096 2.683480 22 C 1.773963 6.656229 4.197727 2.868200 2.973359 23 C 1.689869 8.393714 6.621867 4.439007 4.361509 24 C 2.561718 8.531441 6.084319 4.902227 4.863767 25 C 3.993585 9.755269 7.085665 6.361593 6.299705 26 C 4.683540 10.829845 8.441378 7.309237 7.214581 27 C 6.062333 12.004938 9.454587 8.649360 8.547186 28 C 6.767856 12.214029 9.307345 9.140465 9.055343 29 C 6.317851 11.278830 8.101067 8.409464 8.352570 30 C 5.008947 10.023348 6.900312 7.025707 6.984595 31 C 8.192169 13.522317 10.550443 10.565157 10.472823 32 H 8.305378 5.813457 5.451675 5.622426 6.156341 33 H 4.992174 6.022855 5.595410 2.745503 3.461189 34 H 4.751153 2.555315 4.536013 2.442583 1.991339 35 H 8.053129 2.598281 4.542404 6.110880 5.808726 36 H 3.761275 6.102058 2.215627 3.376323 3.646474 37 H 2.422489 9.160255 7.689709 5.211204 5.089271 38 H 4.394773 10.865357 8.828333 7.153550 7.045580 39 H 6.748849 12.859987 10.481458 9.432933 9.314927 40 H 7.152690 11.636380 8.231027 9.040739 8.996801 41 H 4.962067 9.355635 5.958163 6.595524 6.586703 42 H 4.930491 6.230930 2.336094 3.303880 4.065271 43 H 3.907841 6.725403 3.893523 2.531742 3.474447 6 7 8 9 10 6 N 0.000000 7 N 2.263551 0.000000 8 N 2.189885 1.352282 0.000000 9 N 8.017420 6.943905 6.036175 0.000000 10 N 15.570187 14.371772 13.536205 7.604903 0.000000 11 C 1.359502 1.320721 2.081500 8.021444 15.533499 12 C 1.320008 2.208199 1.347753 6.800247 14.321100 13 C 3.595791 2.431462 1.441298 4.676967 12.115561 14 C 4.354445 3.396495 2.485245 3.781214 11.376914 15 C 4.508436 3.317745 2.959167 4.648622 12.064441 16 C 4.490199 3.861119 3.568829 5.575721 12.911127 17 C 5.204866 4.489007 4.561842 6.614625 13.694476 18 C 5.913135 4.718202 5.058884 6.856847 13.668114 19 C 5.884291 4.247176 4.615827 6.142614 12.903275 20 C 5.219326 3.514509 3.596448 5.046630 12.117172 21 C 5.779442 4.611200 3.774422 2.380812 9.932680 22 C 6.748930 5.847997 4.853770 1.340659 8.902499 23 C 8.466516 7.978985 6.816998 2.306314 7.773491 24 C 8.875890 8.029771 7.005687 1.341122 6.860647 25 C 10.297906 9.337639 8.368776 2.437922 5.389211 26 C 11.291031 10.501868 9.453064 3.718488 4.831692 27 C 12.610208 11.724112 10.720518 4.859763 3.508435 28 C 13.021401 11.910452 11.023165 5.061150 2.592651 29 C 12.177385 10.903321 10.114913 4.215568 3.511317 30 C 10.808513 9.582116 8.764341 2.830480 4.833055 31 C 14.425212 13.261715 12.405119 6.459308 1.162649 32 H 2.151857 2.099506 3.123817 8.972263 16.451293 33 H 2.150246 3.234783 2.134740 6.587053 14.010843 34 H 4.297548 4.213130 3.686604 5.782219 13.141607 35 H 6.755610 5.623663 6.073286 7.772605 14.323111 36 H 6.289125 4.769019 4.187912 2.556131 9.726841 37 H 9.181929 8.875338 7.661689 3.343363 7.713119 38 H 11.135221 10.560064 9.426183 4.078259 5.630445 39 H 13.405781 12.627886 11.576575 5.823509 3.489492 40 H 12.677427 11.249908 10.567315 4.853360 3.494077 41 H 10.217231 8.837866 8.125454 2.466302 5.652254 42 H 4.205603 2.495218 2.051398 4.784259 11.990567 43 H 3.979099 3.229666 2.077370 4.562538 11.826786 11 12 13 14 15 11 C 0.000000 12 C 2.088457 0.000000 13 C 3.467127 2.520382 0.000000 14 C 4.331209 3.272423 1.549100 0.000000 15 C 4.197934 3.789797 2.563925 1.567608 0.000000 16 C 4.359292 3.987297 3.594758 2.568909 1.398665 17 C 4.865111 4.992742 4.740678 3.842020 2.402044 18 C 5.270326 5.754749 5.126407 4.372845 2.805244 19 C 5.094465 5.582589 4.443670 3.856694 2.414448 20 C 4.555687 4.672264 3.167934 2.590067 1.395995 21 C 5.683087 4.650619 2.497721 1.477170 2.430248 22 C 6.841527 5.525109 3.573344 2.570400 3.619476 23 C 8.829351 7.179947 5.636241 4.736664 5.850176 24 C 9.032293 7.608857 5.684386 4.795287 5.765603 25 C 10.395458 9.033565 7.003008 6.163802 7.039590 26 C 11.501879 9.999970 8.121924 7.299670 8.250570 27 C 12.768035 11.322888 9.357373 8.558943 9.445789 28 C 13.035737 11.765454 9.617709 8.842168 9.597276 29 C 12.076956 10.963013 8.699198 7.936631 8.584320 30 C 10.733992 9.593232 7.358478 6.563258 7.254019 31 C 14.409160 13.173202 10.989902 10.236571 10.950801 32 H 1.081662 3.132520 4.454498 5.288966 4.951193 33 H 3.148755 1.080261 2.851372 3.381479 4.183785 34 H 4.495540 3.750952 3.826650 2.794635 2.179423 35 H 6.070048 6.719725 6.202507 5.456457 3.889313 36 H 5.966224 5.261960 2.903385 2.194330 2.670983 37 H 9.653216 7.895743 6.547701 5.682474 6.812162 38 H 11.472847 9.833346 8.165070 7.347387 8.390801 39 H 13.634105 12.106141 10.237504 9.447052 10.378445 40 H 12.468886 11.504814 9.151857 8.429702 8.954593 41 H 10.031591 9.052943 6.724265 5.950673 6.516520 42 H 3.743191 3.334149 1.087995 2.176597 2.831179 43 H 4.104631 2.768885 1.092930 2.152747 3.496361 16 17 18 19 20 16 C 0.000000 17 C 1.387625 0.000000 18 C 2.433546 1.397706 0.000000 19 C 2.781916 2.382444 1.379424 0.000000 20 C 2.399083 2.735342 2.385260 1.366844 0.000000 21 C 3.548615 4.683804 4.985480 4.265284 2.995684 22 C 4.494198 5.664593 6.085047 5.477540 4.290443 23 C 6.438228 7.627542 8.225702 7.781524 6.662787 24 C 6.545471 7.628219 7.995061 7.385101 6.304501 25 C 7.849944 8.842972 9.088892 8.419659 7.416346 26 C 8.972054 10.000536 10.339813 9.739725 8.728909 27 C 10.197093 11.162407 11.410202 10.767235 9.812459 28 C 10.434993 11.299404 11.376215 10.641052 9.766469 29 C 9.494087 10.295084 10.257365 9.451698 8.617811 30 C 8.168747 9.027527 9.058591 8.270204 7.368008 31 C 11.794468 12.610683 12.625830 11.871954 11.049505 32 H 5.015813 5.263316 5.522356 5.419058 5.114828 33 H 4.315120 5.463076 6.371372 6.249213 5.255892 34 H 1.083455 2.129217 3.399102 3.863833 3.399712 35 H 3.400005 2.144701 1.089376 2.175051 3.388291 36 H 3.947444 4.863623 4.854314 3.899635 2.687713 37 H 7.294973 8.489242 9.166256 8.793331 7.690979 38 H 9.016869 10.113455 10.591155 10.078540 9.026025 39 H 11.078724 12.067810 12.376064 11.775411 10.810032 40 H 9.909674 10.613247 10.434875 9.566233 8.822329 41 H 7.502984 8.294223 8.211670 7.350235 6.485714 42 H 4.062439 5.021582 5.109818 4.182254 2.926739 43 H 4.460128 5.698395 6.168071 5.493029 4.181491 21 22 23 24 25 21 C 0.000000 22 C 1.384049 0.000000 23 C 3.798056 2.429456 0.000000 24 C 3.533203 2.226457 1.401135 0.000000 25 C 4.809946 3.607087 2.553373 1.471687 0.000000 26 C 6.029846 4.734287 3.021495 2.509335 1.401771 27 C 7.227401 5.991110 4.406483 3.778731 2.422400 28 C 7.420662 6.334918 5.219899 4.268026 2.796562 29 C 6.474008 5.549416 4.970882 3.758564 2.422668 30 C 5.107971 4.164743 3.794786 2.479463 1.402336 31 C 8.800320 7.748980 6.624667 5.698007 4.226564 32 H 6.612181 7.822705 9.868421 10.026684 11.370397 33 H 4.659936 5.286393 6.627936 7.229709 8.674689 34 H 3.876748 4.599205 6.247281 6.584569 7.953956 35 H 6.015879 7.072168 9.158872 8.894522 9.925255 36 H 1.085042 2.090109 4.464286 3.872879 4.928419 37 H 4.844359 3.492216 1.081491 2.236801 2.942426 38 H 6.214784 4.851179 2.716692 2.747935 2.167247 39 H 8.163511 6.880976 5.061178 4.655233 3.406113 40 H 6.953639 6.190207 5.916237 4.626638 3.406796 41 H 4.475363 3.773418 4.067888 2.668585 2.149013 42 H 2.700436 3.899405 6.110562 5.917968 7.111094 43 H 2.771056 3.490837 5.224068 5.394429 6.707713 26 27 28 29 30 26 C 0.000000 27 C 1.386035 0.000000 28 C 2.411211 1.401712 0.000000 29 C 2.791680 2.428892 1.402197 0.000000 30 C 2.417447 2.791108 2.410772 1.385363 0.000000 31 C 3.717766 2.451242 1.430003 2.453288 3.718383 32 H 12.508354 13.758188 13.977451 12.975029 11.646310 33 H 9.527428 10.878618 11.437286 10.744973 9.375946 34 H 8.961281 10.242064 10.620735 9.793175 8.447619 35 H 11.171757 12.195106 12.107085 10.971916 9.829119 36 H 6.257238 7.328075 7.315547 6.221071 4.922439 37 H 2.889525 4.223399 5.272109 5.308798 4.318534 38 H 1.084686 2.129673 3.386516 3.876240 3.408356 39 H 2.148121 1.084455 2.158262 3.410871 3.875549 40 H 3.876273 3.410808 2.158622 1.084606 2.148084 41 H 3.396355 3.875196 3.397210 2.146668 1.084153 42 H 8.315447 9.464820 9.574247 8.553657 7.267452 43 H 7.718055 8.967662 9.325597 8.514258 7.189532 31 32 33 34 35 31 C 0.000000 32 H 15.336961 0.000000 33 H 12.855781 4.164478 0.000000 34 H 12.007329 5.225035 3.854655 0.000000 35 H 13.312412 6.176589 7.358266 4.266659 0.000000 36 H 8.632398 6.801169 5.440469 4.512471 5.830858 37 H 6.604312 10.707693 7.238116 6.994957 10.083592 38 H 4.579016 12.509106 9.257173 8.876427 11.452469 39 H 2.672812 14.643392 11.596054 11.055537 13.162093 40 H 2.675669 13.316812 11.373839 10.309440 11.090703 41 H 4.597017 10.898267 8.947341 7.896052 8.969141 42 H 10.896845 4.585167 3.833820 4.529171 6.147908 43 H 10.699694 5.131884 2.765091 4.511866 7.251407 36 37 38 39 40 36 H 0.000000 37 H 5.542715 0.000000 38 H 6.614435 2.218321 0.000000 39 H 8.330014 4.666293 2.452140 0.000000 40 H 6.542920 6.333893 4.960796 4.305510 0.000000 41 H 4.111096 4.801416 4.302194 4.959648 2.479742 42 H 2.680093 7.085558 8.488770 10.398084 8.890181 43 H 3.317317 6.054685 7.680508 9.790020 9.045066 41 42 43 41 H 0.000000 42 H 6.527256 0.000000 43 H 6.676242 1.782348 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): 0.3150512 0.0583377 0.0552083 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 2801.3844220912 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-83015.chk" B after Tr= 0.000018 -0.000011 0.000006 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37192323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 35. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2880 1742. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 35. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3336 227. Error on total polarization charges = 0.00821 SCF Done: E(RAPF) = -1753.54017657 A.U. after 5 cycles NFock= 5 Conv=0.11D-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 0.000000017 0.000000053 2 9 -0.000001112 -0.000000443 0.000000526 3 9 -0.000000757 0.000000052 -0.000000225 4 8 -0.000000184 0.000000002 -0.000000076 5 1 -0.000000165 -0.000000092 0.000000128 6 7 -0.000000913 0.000000230 -0.000000584 7 7 -0.000000984 0.000000227 -0.000000589 8 7 -0.000000669 0.000000234 -0.000000533 9 7 0.000000368 -0.000000003 0.000000050 10 7 0.000001687 -0.000000058 0.000000434 11 6 -0.000001117 0.000000267 -0.000000619 12 6 -0.000000630 0.000000240 -0.000000525 13 6 -0.000000425 0.000000223 -0.000000470 14 6 -0.000000338 0.000000080 -0.000000144 15 6 -0.000000633 -0.000000098 0.000000033 16 6 -0.000000750 -0.000000203 0.000000202 17 6 -0.000001034 -0.000000340 0.000000339 18 6 -0.000001204 -0.000000351 0.000000311 19 6 -0.000001092 -0.000000163 0.000000141 20 6 -0.000000841 -0.000000103 -0.000000039 21 6 -0.000000126 0.000000019 -0.000000085 22 6 0.000000211 0.000000047 0.000000005 23 6 0.000000775 0.000000013 0.000000134 24 6 0.000000670 0.000000008 0.000000128 25 6 0.000000904 -0.000000012 0.000000196 26 6 0.000001236 -0.000000009 0.000000247 27 6 0.000001441 -0.000000019 0.000000319 28 6 0.000001308 -0.000000034 0.000000318 29 6 0.000000972 -0.000000034 0.000000250 30 6 0.000000774 -0.000000026 0.000000193 31 6 0.000001514 -0.000000045 0.000000383 32 1 -0.000001374 0.000000239 -0.000000677 33 1 -0.000000400 0.000000243 -0.000000488 34 1 -0.000000618 -0.000000215 0.000000239 35 1 -0.000001396 -0.000000435 0.000000455 36 1 -0.000000229 0.000000041 -0.000000121 37 1 0.000001006 0.000000004 0.000000192 38 1 0.000001340 0.000000009 0.000000254 39 1 0.000001695 -0.000000017 0.000000364 40 1 0.000000875 -0.000000050 0.000000256 41 1 0.000000514 -0.000000028 0.000000145 42 1 -0.000000528 0.000000263 -0.000000546 43 1 -0.000000211 0.000000319 -0.000000574 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001695 RMS 0.000000583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000023 RMS 0.000000006 Search for a local minimum. Step number 89 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 89 Trust test= 0.00D+00 RLast= 4.13D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 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 --- 0.00064 0.00324 0.00482 0.00554 0.00839 Eigenvalues --- 0.01193 0.01504 0.01531 0.01708 0.01786 Eigenvalues --- 0.01818 0.01876 0.01935 0.02026 0.02064 Eigenvalues --- 0.02064 0.02104 0.02127 0.02132 0.02169 Eigenvalues --- 0.02171 0.02181 0.02201 0.02207 0.02265 Eigenvalues --- 0.02298 0.02340 0.02460 0.02480 0.02496 Eigenvalues --- 0.02529 0.03943 0.04547 0.04878 0.05497 Eigenvalues --- 0.05801 0.06286 0.06525 0.07193 0.07351 Eigenvalues --- 0.07714 0.08345 0.09448 0.11933 0.12705 Eigenvalues --- 0.15026 0.15685 0.15854 0.15932 0.15961 Eigenvalues --- 0.15994 0.16004 0.16006 0.16026 0.16068 Eigenvalues --- 0.16190 0.16668 0.18802 0.20786 0.22033 Eigenvalues --- 0.22678 0.22951 0.23038 0.23351 0.23715 Eigenvalues --- 0.23910 0.24260 0.24400 0.24746 0.24980 Eigenvalues --- 0.25045 0.25130 0.25459 0.25826 0.26012 Eigenvalues --- 0.27397 0.28334 0.31674 0.33138 0.34317 Eigenvalues --- 0.34451 0.34662 0.34971 0.35219 0.35326 Eigenvalues --- 0.35357 0.35386 0.35445 0.35537 0.35733 Eigenvalues --- 0.35834 0.35926 0.36306 0.37133 0.39812 Eigenvalues --- 0.40391 0.40904 0.41439 0.41766 0.42383 Eigenvalues --- 0.43125 0.44039 0.44784 0.45552 0.45710 Eigenvalues --- 0.46203 0.46534 0.46787 0.47136 0.48513 Eigenvalues --- 0.49491 0.50022 0.51566 0.51961 0.52207 Eigenvalues --- 0.53278 0.54198 0.54658 0.55985 0.57047 Eigenvalues --- 0.59855 0.66213 1.26342 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-6.90826077D-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= 6.40715063D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001625 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35230 0.00000 0.00000 0.00000 0.00000 3.35230 R2 3.19339 -0.00000 0.00000 -0.00000 -0.00000 3.19339 R3 2.54305 -0.00000 0.00000 0.00000 0.00000 2.54305 R4 2.58660 0.00000 0.00000 0.00000 0.00000 2.58660 R5 1.82708 -0.00000 0.00000 -0.00000 -0.00000 1.82708 R6 2.66304 0.00000 0.00000 0.00000 0.00000 2.66304 R7 2.56909 0.00000 0.00000 0.00000 0.00000 2.56909 R8 2.49445 -0.00000 0.00000 -0.00000 -0.00000 2.49445 R9 2.55544 -0.00000 0.00000 0.00000 0.00000 2.55544 R10 2.49580 -0.00000 0.00000 -0.00000 -0.00000 2.49580 R11 2.54688 -0.00000 0.00000 0.00000 0.00000 2.54688 R12 2.72366 -0.00000 0.00000 -0.00000 -0.00000 2.72366 R13 2.53348 -0.00000 0.00000 0.00000 0.00000 2.53348 R14 2.53435 -0.00000 0.00000 -0.00000 -0.00000 2.53435 R15 2.19709 0.00000 0.00000 0.00000 0.00000 2.19709 R16 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 R17 2.04140 0.00000 0.00000 0.00000 0.00000 2.04140 R18 2.92738 -0.00000 0.00000 0.00000 0.00000 2.92738 R19 2.05601 -0.00000 0.00000 0.00000 0.00000 2.05601 R20 2.06534 -0.00000 0.00000 -0.00000 -0.00000 2.06534 R21 2.96235 0.00000 0.00000 -0.00000 -0.00000 2.96235 R22 2.79145 -0.00000 0.00000 0.00000 0.00000 2.79145 R23 2.64309 0.00000 0.00000 -0.00000 -0.00000 2.64309 R24 2.63805 0.00000 0.00000 0.00000 0.00000 2.63805 R25 2.62223 0.00000 0.00000 0.00000 0.00000 2.62223 R26 2.04743 0.00000 0.00000 -0.00000 -0.00000 2.04743 R27 2.64128 0.00000 0.00000 -0.00000 -0.00000 2.64128 R28 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R29 2.05862 0.00000 0.00000 0.00000 0.00000 2.05862 R30 2.58296 0.00000 0.00000 -0.00000 -0.00000 2.58296 R31 2.61547 -0.00000 0.00000 -0.00000 -0.00000 2.61547 R32 2.05043 -0.00000 0.00000 -0.00000 -0.00000 2.05043 R33 2.64776 -0.00000 0.00000 -0.00000 -0.00000 2.64776 R34 2.04372 0.00000 0.00000 -0.00000 -0.00000 2.04372 R35 2.78109 -0.00000 0.00000 -0.00000 -0.00000 2.78109 R36 2.64896 -0.00000 0.00000 -0.00000 -0.00000 2.64896 R37 2.65003 -0.00000 0.00000 -0.00000 -0.00000 2.65003 R38 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R39 2.04976 -0.00000 0.00000 0.00000 0.00000 2.04976 R40 2.64885 0.00000 0.00000 0.00000 0.00000 2.64885 R41 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 R42 2.64977 0.00000 0.00000 0.00000 0.00000 2.64977 R43 2.70231 0.00000 0.00000 0.00000 0.00000 2.70231 R44 2.61796 0.00000 0.00000 0.00000 0.00000 2.61796 R45 2.04961 -0.00000 0.00000 0.00000 0.00000 2.04961 R46 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 A1 1.55406 -0.00000 0.00000 -0.00000 -0.00000 1.55406 A2 1.90318 -0.00000 0.00000 -0.00000 -0.00000 1.90318 A3 1.78730 0.00000 0.00000 0.00000 0.00000 1.78730 A4 1.78511 0.00000 0.00000 0.00000 0.00000 1.78511 A5 1.91530 0.00000 0.00000 0.00000 0.00000 1.91530 A6 2.11135 -0.00000 0.00000 -0.00000 -0.00000 2.11135 A7 2.25599 -0.00000 0.00000 -0.00000 -0.00000 2.25599 A8 1.95899 0.00000 0.00000 -0.00000 -0.00000 1.95899 A9 2.01127 -0.00000 0.00000 -0.00000 -0.00000 2.01127 A10 2.15100 0.00000 0.00000 -0.00000 -0.00000 2.15100 A11 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 A12 1.92579 -0.00000 0.00000 -0.00000 -0.00000 1.92579 A13 2.21563 0.00000 0.00000 0.00000 0.00000 2.21563 A14 2.14177 0.00000 0.00000 -0.00000 -0.00000 2.14177 A15 1.96121 -0.00000 0.00000 0.00000 0.00000 1.96121 A16 1.87759 0.00000 0.00000 0.00000 0.00000 1.87759 A17 1.90844 0.00000 0.00000 -0.00000 -0.00000 1.90844 A18 1.92025 0.00000 0.00000 0.00000 0.00000 1.92025 A19 1.88301 -0.00000 0.00000 -0.00000 -0.00000 1.88301 A20 1.91322 -0.00000 0.00000 -0.00000 -0.00000 1.91322 A21 1.83668 -0.00000 0.00000 -0.00000 -0.00000 1.83668 A22 1.95111 0.00000 0.00000 0.00000 0.00000 1.95111 A23 1.95709 -0.00000 0.00000 -0.00000 -0.00000 1.95709 A24 1.93205 -0.00000 0.00000 0.00000 0.00000 1.93205 A25 1.94124 0.00000 0.00000 -0.00000 -0.00000 1.94124 A26 1.84783 -0.00000 0.00000 0.00000 0.00000 1.84783 A27 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A28 2.12471 -0.00000 0.00000 0.00000 0.00000 2.12471 A29 2.06449 -0.00000 0.00000 -0.00000 -0.00000 2.06449 A30 2.07877 0.00000 0.00000 0.00000 0.00000 2.07877 A31 2.13463 -0.00000 0.00000 -0.00000 -0.00000 2.13463 A32 2.06800 0.00000 0.00000 0.00000 0.00000 2.06800 A33 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 A34 2.09014 -0.00000 0.00000 -0.00000 -0.00000 2.09014 A35 2.12551 -0.00000 0.00000 0.00000 0.00000 2.12551 A36 2.06223 0.00000 0.00000 0.00000 0.00000 2.06223 A37 2.07059 -0.00000 0.00000 -0.00000 -0.00000 2.07059 A38 2.14851 -0.00000 0.00000 -0.00000 -0.00000 2.14851 A39 2.10451 -0.00000 0.00000 -0.00000 -0.00000 2.10451 A40 2.05822 -0.00000 0.00000 -0.00000 -0.00000 2.05822 A41 2.09790 -0.00000 0.00000 -0.00000 -0.00000 2.09790 A42 2.12628 0.00000 0.00000 0.00000 0.00000 2.12628 A43 2.23152 0.00000 0.00000 -0.00000 -0.00000 2.23152 A44 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 A45 2.00945 0.00000 0.00000 0.00000 0.00000 2.00945 A46 1.96576 -0.00000 0.00000 0.00000 0.00000 1.96576 A47 2.19048 -0.00000 0.00000 -0.00000 -0.00000 2.19048 A48 2.12573 0.00000 0.00000 0.00000 0.00000 2.12573 A49 1.94786 0.00000 0.00000 -0.00000 -0.00000 1.94786 A50 2.09933 -0.00000 0.00000 0.00000 0.00000 2.09933 A51 2.23596 0.00000 0.00000 -0.00000 -0.00000 2.23596 A52 1.99805 -0.00000 0.00000 0.00000 0.00000 1.99805 A53 2.09594 0.00000 0.00000 0.00000 0.00000 2.09594 A54 2.18914 0.00000 0.00000 -0.00000 -0.00000 2.18914 A55 2.12346 0.00000 0.00000 -0.00000 -0.00000 2.12346 A56 2.08089 -0.00000 0.00000 0.00000 0.00000 2.08089 A57 2.07884 0.00000 0.00000 0.00000 0.00000 2.07884 A58 2.10604 -0.00000 0.00000 -0.00000 -0.00000 2.10604 A59 2.10773 0.00000 0.00000 -0.00000 -0.00000 2.10773 A60 2.06940 0.00000 0.00000 0.00000 0.00000 2.06940 A61 2.09001 0.00000 0.00000 -0.00000 -0.00000 2.09001 A62 2.09986 -0.00000 0.00000 0.00000 0.00000 2.09986 A63 2.09332 0.00000 0.00000 0.00000 0.00000 2.09332 A64 2.09530 -0.00000 0.00000 0.00000 0.00000 2.09530 A65 2.09279 0.00000 0.00000 -0.00000 -0.00000 2.09279 A66 2.09509 0.00000 0.00000 -0.00000 -0.00000 2.09509 A67 2.08961 -0.00000 0.00000 -0.00000 -0.00000 2.08961 A68 2.09299 0.00000 0.00000 0.00000 0.00000 2.09299 A69 2.10059 0.00000 0.00000 0.00000 0.00000 2.10059 A70 2.10656 0.00000 0.00000 -0.00000 -0.00000 2.10656 A71 2.07776 -0.00000 0.00000 0.00000 0.00000 2.07776 A72 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A73 3.14103 -0.00000 0.00000 -0.00000 -0.00000 3.14103 A74 3.14140 0.00000 0.00000 -0.00000 -0.00000 3.14140 D1 -0.00587 -0.00000 0.00000 -0.00000 -0.00000 -0.00587 D2 3.08322 -0.00000 0.00000 -0.00000 -0.00000 3.08322 D3 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D4 3.13368 0.00000 0.00000 -0.00000 -0.00000 3.13367 D5 -2.88767 -0.00000 0.00000 -0.00000 -0.00000 -2.88767 D6 -0.78937 -0.00000 0.00000 -0.00000 -0.00000 -0.78937 D7 1.28275 -0.00000 0.00000 -0.00000 -0.00000 1.28275 D8 0.00254 -0.00000 0.00000 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0.01030 D27 -3.08101 0.00000 0.00000 0.00000 0.00000 -3.08101 D28 -0.01048 -0.00000 0.00000 -0.00000 -0.00000 -0.01049 D29 3.14124 -0.00000 0.00000 0.00000 0.00000 3.14124 D30 1.13830 0.00000 0.00000 -0.00000 -0.00000 1.13830 D31 -0.97254 -0.00000 0.00000 -0.00000 -0.00000 -0.97254 D32 -3.02177 -0.00000 0.00000 -0.00000 -0.00000 -3.02178 D33 -3.05331 0.00000 0.00000 -0.00000 -0.00000 -3.05331 D34 1.11904 -0.00000 0.00000 -0.00000 -0.00000 1.11904 D35 -0.93020 -0.00000 0.00000 -0.00000 -0.00000 -0.93020 D36 -0.96681 0.00000 0.00000 -0.00000 -0.00000 -0.96681 D37 -3.07764 -0.00000 0.00000 -0.00000 -0.00000 -3.07764 D38 1.15630 -0.00000 0.00000 -0.00000 -0.00000 1.15630 D39 -0.04753 0.00000 0.00000 -0.00000 -0.00000 -0.04753 D40 -3.13099 0.00000 0.00000 -0.00000 -0.00000 -3.13099 D41 1.99401 -0.00000 0.00000 -0.00000 -0.00000 1.99401 D42 -1.08944 0.00000 0.00000 -0.00000 -0.00000 -1.08944 D43 -2.18343 0.00000 0.00000 -0.00000 -0.00000 -2.18343 D44 1.01629 0.00000 0.00000 -0.00000 -0.00000 1.01629 D45 0.10671 0.00000 0.00000 0.00000 0.00000 0.10671 D46 -3.02533 0.00000 0.00000 0.00000 0.00000 -3.02533 D47 -1.94464 0.00000 0.00000 0.00000 0.00000 -1.94464 D48 1.20651 0.00000 0.00000 0.00000 0.00000 1.20651 D49 2.23879 0.00000 0.00000 0.00000 0.00000 2.23879 D50 -0.89325 0.00000 0.00000 0.00000 0.00000 -0.89325 D51 -3.10837 0.00000 0.00000 0.00000 0.00000 -3.10837 D52 -0.03198 0.00000 0.00000 0.00000 0.00000 -0.03198 D53 -0.02292 0.00000 0.00000 0.00000 0.00000 -0.02292 D54 3.05347 0.00000 0.00000 0.00000 0.00000 3.05347 D55 0.05954 -0.00000 0.00000 -0.00000 -0.00000 0.05954 D56 -3.12445 0.00000 0.00000 -0.00000 -0.00000 -3.12445 D57 -3.02482 -0.00000 0.00000 -0.00000 -0.00000 -3.02482 D58 0.07438 0.00000 0.00000 -0.00000 -0.00000 0.07438 D59 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D60 -0.05975 -0.00000 0.00000 0.00000 0.00000 -0.05974 D61 0.06246 -0.00000 0.00000 -0.00000 -0.00000 0.06246 D62 -3.13865 0.00000 0.00000 0.00000 0.00000 -3.13865 D63 -3.11027 0.00000 0.00000 -0.00000 -0.00000 -3.11027 D64 0.09459 0.00000 0.00000 -0.00000 -0.00000 0.09459 D65 0.09164 -0.00000 0.00000 -0.00000 -0.00000 0.09164 D66 -2.98669 -0.00000 0.00000 -0.00000 -0.00000 -2.98669 D67 -0.04002 0.00000 0.00000 0.00000 0.00000 -0.04002 D68 3.03529 0.00000 0.00000 0.00000 0.00000 3.03529 D69 3.05567 0.00000 0.00000 0.00000 0.00000 3.05567 D70 -0.04259 -0.00000 0.00000 0.00000 0.00000 -0.04259 D71 0.07943 0.00000 0.00000 -0.00000 -0.00000 0.07943 D72 -3.11919 0.00000 0.00000 -0.00000 -0.00000 -3.11919 D73 -3.07156 0.00000 0.00000 -0.00000 -0.00000 -3.07156 D74 0.01300 0.00000 0.00000 -0.00000 -0.00000 0.01300 D75 0.00590 -0.00000 0.00000 0.00000 0.00000 0.00590 D76 3.13674 -0.00000 0.00000 -0.00000 -0.00000 3.13674 D77 -3.12698 -0.00000 0.00000 0.00000 0.00000 -3.12697 D78 0.00386 0.00000 0.00000 0.00000 0.00000 0.00386 D79 -3.07755 0.00000 0.00000 0.00002 0.00002 -3.07753 D80 0.06394 0.00000 0.00000 0.00002 0.00002 0.06397 D81 0.07536 0.00000 0.00000 0.00003 0.00003 0.07538 D82 -3.06633 0.00000 0.00000 0.00003 0.00003 -3.06631 D83 -3.13895 -0.00000 0.00000 0.00000 0.00000 -3.13895 D84 0.00829 0.00000 0.00000 0.00000 0.00000 0.00829 D85 0.00274 -0.00000 0.00000 0.00000 0.00000 0.00274 D86 -3.13321 0.00000 0.00000 0.00000 0.00000 -3.13320 D87 3.13923 -0.00000 0.00000 -0.00000 -0.00000 3.13923 D88 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00124 D89 -0.00245 -0.00000 0.00000 -0.00000 -0.00000 -0.00245 D90 3.14026 0.00000 0.00000 -0.00000 -0.00000 3.14026 D91 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00102 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13505 0.00000 0.00000 -0.00000 -0.00000 3.13505 D94 -0.00463 -0.00000 0.00000 -0.00000 -0.00000 -0.00463 D95 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D96 3.14135 -0.00000 0.00000 0.00000 0.00000 3.14135 D97 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D98 -0.00215 -0.00000 0.00000 -0.00000 -0.00000 -0.00215 D99 0.00130 -0.00000 0.00000 0.00000 0.00000 0.00130 D100 -3.14099 -0.00000 0.00000 0.00000 0.00000 -3.14099 D101 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D102 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D103 0.00045 0.00000 0.00000 0.00000 0.00000 0.00045 D104 3.14091 -0.00000 0.00000 0.00000 0.00000 3.14091 D105 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14043 D106 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-9.263480D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188304 5.347829 7.722856 2 9 0 -0.344094 7.422913 1.453280 3 9 0 2.950015 10.166724 4.809992 4 8 0 2.719520 5.927454 5.037973 5 1 0 1.771459 5.742808 4.994542 6 7 0 5.179230 6.080573 1.628700 7 7 0 4.919260 8.144662 2.520672 8 7 0 4.750543 7.192479 3.465951 9 7 0 1.879733 7.719599 8.749509 10 7 0 -0.096605 9.160461 15.950381 11 6 0 5.173796 7.427111 1.441489 12 6 0 4.904917 5.972062 2.915323 13 6 0 4.413374 7.545204 4.822137 14 6 0 2.912826 7.320034 5.134174 15 6 0 2.012012 8.104091 4.118702 16 6 0 1.196085 7.402885 3.224926 17 6 0 0.435484 8.112368 2.306436 18 6 0 0.408446 9.509774 2.296061 19 6 0 1.248413 10.183509 3.158236 20 6 0 2.047292 9.496762 4.029116 21 6 0 2.560825 7.839703 6.471362 22 6 0 2.201593 7.117192 7.595872 23 6 0 1.753336 5.496161 9.349035 24 6 0 1.635890 6.839038 9.731222 25 6 0 1.266571 7.314691 11.074062 26 6 0 1.078604 6.427625 12.143054 27 6 0 0.727853 6.898031 13.398755 28 6 0 0.560139 8.274455 13.603996 29 6 0 0.748087 9.170785 12.542194 30 6 0 1.098246 8.689874 11.291057 31 6 0 0.198003 8.763483 14.898066 32 1 0 5.368848 7.893623 0.485291 33 1 0 4.809611 5.058634 3.484119 34 1 0 1.179774 6.320365 3.182976 35 1 0 -0.313662 10.013226 1.654317 36 1 0 2.573269 8.916985 6.600304 37 1 0 1.594796 4.613722 9.953840 38 1 0 1.209406 5.359459 12.007205 39 1 0 0.584694 6.206686 14.221914 40 1 0 0.618297 10.235440 12.703550 41 1 0 1.245097 9.375145 10.463877 42 1 0 4.669888 8.593162 4.962551 43 1 0 4.995826 6.929214 5.511921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072949 0.000000 3 F 5.682142 5.444922 0.000000 4 O 2.797633 4.946934 4.251649 0.000000 5 H 2.788094 4.454083 4.581930 0.966850 0.000000 6 N 6.827978 5.686806 5.637965 4.206751 4.801653 7 N 6.507158 5.418777 3.634233 4.011442 4.668788 8 N 5.299910 5.482634 3.727531 2.862970 3.648709 9 N 2.602791 7.633373 4.759593 4.206248 4.244903 10 N 9.351424 14.602954 11.593219 11.724485 11.627572 11 C 7.258936 5.517905 4.878268 4.605121 5.199708 12 C 5.557159 5.638675 5.000660 3.046898 3.767527 13 C 4.265391 5.830751 3.002322 2.352199 3.202821 14 C 3.334036 4.916004 2.865331 1.409220 1.951885 15 C 4.540703 3.622115 2.369006 2.466450 2.529944 16 C 5.043722 2.347612 3.636965 2.790142 2.493682 17 C 6.328717 1.345721 4.100126 4.177555 3.824337 18 C 7.066809 2.373096 3.634695 5.068744 4.830076 19 C 6.715873 3.614394 2.371503 4.879710 4.833779 20 C 5.556730 4.080994 1.368768 3.769568 3.885910 21 C 2.813262 5.813211 2.885593 2.395096 2.683480 22 C 1.773963 6.656232 4.197727 2.868200 2.973359 23 C 1.689869 8.393720 6.621867 4.439006 4.361510 24 C 2.561718 8.531446 6.084319 4.902227 4.863768 25 C 3.993585 9.755276 7.085665 6.361593 6.299706 26 C 4.683539 10.829863 8.441377 7.309237 7.214586 27 C 6.062332 12.004955 9.454587 8.649360 8.547190 28 C 6.767856 12.214036 9.307347 9.140465 9.055343 29 C 6.317850 11.278827 8.101070 8.409463 8.352567 30 C 5.008946 10.023342 6.900315 7.025706 6.984591 31 C 8.192169 13.522325 10.550445 10.565157 10.472824 32 H 8.305376 5.813457 5.451677 5.622426 6.156342 33 H 4.992171 6.022857 5.595411 2.745503 3.461190 34 H 4.751155 2.555315 4.536013 2.442583 1.991340 35 H 8.053132 2.598281 4.542404 6.110880 5.808726 36 H 3.761275 6.102058 2.215627 3.376323 3.646473 37 H 2.422490 9.160261 7.689709 5.211204 5.089272 38 H 4.394773 10.865383 8.828330 7.153549 7.045588 39 H 6.748848 12.860010 10.481457 9.432933 9.314934 40 H 7.152690 11.636369 8.231032 9.040738 8.996796 41 H 4.962067 9.355618 5.958168 6.595524 6.586695 42 H 4.930489 6.230930 2.336094 3.303880 4.065271 43 H 3.907837 6.725403 3.893523 2.531742 3.474447 6 7 8 9 10 6 N 0.000000 7 N 2.263551 0.000000 8 N 2.189885 1.352282 0.000000 9 N 8.017419 6.943904 6.036174 0.000000 10 N 15.570186 14.371772 13.536203 7.604903 0.000000 11 C 1.359502 1.320721 2.081500 8.021444 15.533499 12 C 1.320008 2.208199 1.347753 6.800246 14.321098 13 C 3.595791 2.431462 1.441298 4.676965 12.115560 14 C 4.354446 3.396495 2.485245 3.781214 11.376914 15 C 4.508437 3.317746 2.959168 4.648623 12.064444 16 C 4.490200 3.861119 3.568829 5.575724 12.911132 17 C 5.204867 4.489007 4.561842 6.614628 13.694482 18 C 5.913136 4.718202 5.058884 6.856851 13.668122 19 C 5.884292 4.247176 4.615828 6.142617 12.903281 20 C 5.219327 3.514509 3.596448 5.046632 12.117176 21 C 5.779442 4.611200 3.774422 2.380812 9.932680 22 C 6.748929 5.847996 4.853768 1.340659 8.902499 23 C 8.466513 7.978983 6.816995 2.306314 7.773490 24 C 8.875888 8.029770 7.005685 1.341122 6.860647 25 C 10.297903 9.337637 8.368773 2.437923 5.389211 26 C 11.291023 10.501860 9.453055 3.718488 4.831692 27 C 12.610201 11.724106 10.720510 4.859763 3.508435 28 C 13.021399 11.910451 11.023163 5.061150 2.592651 29 C 12.177388 10.903325 10.114917 4.215569 3.511317 30 C 10.808516 9.582121 8.764346 2.830481 4.833055 31 C 14.425210 13.261715 12.405117 6.459308 1.162649 32 H 2.151857 2.099506 3.123817 8.972263 16.451293 33 H 2.150246 3.234783 2.134740 6.587051 14.010839 34 H 4.297548 4.213129 3.686604 5.782222 13.141610 35 H 6.755611 5.623662 6.073286 7.772609 14.323120 36 H 6.289126 4.769020 4.187913 2.556131 9.726842 37 H 9.181926 8.875335 7.661687 3.343363 7.713117 38 H 11.135209 10.560051 9.426168 4.078258 5.630445 39 H 13.405771 12.627877 11.576564 5.823509 3.489492 40 H 12.677434 11.249917 10.567323 4.853362 3.494077 41 H 10.217238 8.837877 8.125464 2.466304 5.652254 42 H 4.205603 2.495218 2.051398 4.784258 11.990566 43 H 3.979099 3.229666 2.077370 4.562534 11.826782 11 12 13 14 15 11 C 0.000000 12 C 2.088457 0.000000 13 C 3.467127 2.520382 0.000000 14 C 4.331209 3.272423 1.549100 0.000000 15 C 4.197934 3.789797 2.563925 1.567608 0.000000 16 C 4.359292 3.987298 3.594758 2.568909 1.398665 17 C 4.865112 4.992743 4.740678 3.842020 2.402044 18 C 5.270327 5.754750 5.126407 4.372845 2.805244 19 C 5.094466 5.582590 4.443670 3.856694 2.414448 20 C 4.555688 4.672265 3.167934 2.590067 1.395995 21 C 5.683087 4.650619 2.497721 1.477170 2.430248 22 C 6.841526 5.525108 3.573342 2.570400 3.619478 23 C 8.829349 7.179943 5.636238 4.736664 5.850178 24 C 9.032292 7.608854 5.684383 4.795287 5.765606 25 C 10.395457 9.033562 7.003005 6.163802 7.039593 26 C 11.501872 9.999961 8.121914 7.299668 8.250576 27 C 12.768029 11.322880 9.357365 8.558942 9.445794 28 C 13.035736 11.765451 9.617707 8.842169 9.597279 29 C 12.076960 10.963015 8.699203 7.936632 8.584320 30 C 10.733996 9.593235 7.358483 6.563259 7.254018 31 C 14.409159 13.173200 10.989900 10.236571 10.950804 32 H 1.081662 3.132520 4.454498 5.288966 4.951194 33 H 3.148755 1.080261 2.851372 3.381480 4.183786 34 H 4.495540 3.750952 3.826650 2.794635 2.179423 35 H 6.070048 6.719726 6.202507 5.456457 3.889313 36 H 5.966225 5.261961 2.903385 2.194330 2.670983 37 H 9.653213 7.895740 6.547698 5.682474 6.812164 38 H 11.472835 9.833331 8.165054 7.347384 8.390808 39 H 13.634096 12.106129 10.237492 9.447050 10.378452 40 H 12.468894 11.504820 9.151866 8.429704 8.954591 41 H 10.031600 9.052951 6.724277 5.950675 6.516516 42 H 3.743191 3.334149 1.087995 2.176597 2.831179 43 H 4.104631 2.768885 1.092930 2.152747 3.496361 16 17 18 19 20 16 C 0.000000 17 C 1.387625 0.000000 18 C 2.433546 1.397706 0.000000 19 C 2.781916 2.382445 1.379424 0.000000 20 C 2.399083 2.735342 2.385260 1.366844 0.000000 21 C 3.548616 4.683805 4.985481 4.265285 2.995685 22 C 4.494200 5.664596 6.085049 5.477542 4.290444 23 C 6.438232 7.627546 8.225707 7.781527 6.662789 24 C 6.545475 7.628223 7.995066 7.385105 6.304504 25 C 7.849948 8.842978 9.088898 8.419664 7.416348 26 C 8.972064 10.000550 10.339827 9.739735 8.728914 27 C 10.197103 11.162420 11.410216 10.767245 9.812464 28 C 10.434997 11.299410 11.376222 10.641058 9.766473 29 C 9.494085 10.295082 10.257364 9.451698 8.617813 30 C 8.168744 9.027523 9.058588 8.270204 7.368008 31 C 11.794473 12.610689 12.625837 11.871960 11.049509 32 H 5.015813 5.263316 5.522357 5.419059 5.114830 33 H 4.315121 5.463077 6.371373 6.249214 5.255893 34 H 1.083455 2.129217 3.399102 3.863833 3.399712 35 H 3.400005 2.144701 1.089376 2.175051 3.388291 36 H 3.947444 4.863623 4.854314 3.899635 2.687713 37 H 7.294977 8.489247 9.166261 8.793335 7.690981 38 H 9.016884 10.113475 10.591175 10.078553 9.026031 39 H 11.078738 12.067829 12.376083 11.775424 10.810038 40 H 9.909668 10.613239 10.434867 9.566230 8.822329 41 H 7.502974 8.294210 8.211658 7.350228 6.485712 42 H 4.062439 5.021582 5.109818 4.182254 2.926739 43 H 4.460128 5.698394 6.168071 5.493029 4.181490 21 22 23 24 25 21 C 0.000000 22 C 1.384049 0.000000 23 C 3.798056 2.429456 0.000000 24 C 3.533203 2.226457 1.401135 0.000000 25 C 4.809946 3.607087 2.553373 1.471687 0.000000 26 C 6.029845 4.734286 3.021495 2.509334 1.401771 27 C 7.227400 5.991109 4.406483 3.778731 2.422400 28 C 7.420662 6.334918 5.219898 4.268026 2.796562 29 C 6.474009 5.549417 4.970881 3.758564 2.422668 30 C 5.107973 4.164744 3.794785 2.479463 1.402336 31 C 8.800320 7.748980 6.624666 5.698007 4.226564 32 H 6.612182 7.822705 9.868419 10.026683 11.370396 33 H 4.659936 5.286391 6.627932 7.229705 8.674685 34 H 3.876748 4.599206 6.247285 6.584573 7.953959 35 H 6.015880 7.072171 9.158878 8.894528 9.925262 36 H 1.085042 2.090109 4.464286 3.872879 4.928419 37 H 4.844359 3.492217 1.081491 2.236800 2.942425 38 H 6.214781 4.851177 2.716693 2.747934 2.167247 39 H 8.163510 6.880975 5.061178 4.655233 3.406113 40 H 6.953642 6.190208 5.916236 4.626638 3.406796 41 H 4.475366 3.773419 4.067886 2.668585 2.149013 42 H 2.700436 3.899403 6.110559 5.917966 7.111091 43 H 2.771055 3.490835 5.224062 5.394424 6.707709 26 27 28 29 30 26 C 0.000000 27 C 1.386035 0.000000 28 C 2.411211 1.401712 0.000000 29 C 2.791680 2.428892 1.402197 0.000000 30 C 2.417447 2.791108 2.410772 1.385363 0.000000 31 C 3.717766 2.451242 1.430003 2.453288 3.718383 32 H 12.508348 13.758182 13.977451 12.975033 11.646314 33 H 9.527418 10.878609 11.437282 10.744975 9.375948 34 H 8.961291 10.242074 10.620739 9.793172 8.447615 35 H 11.171774 12.195123 12.107093 10.971914 9.829116 36 H 6.257237 7.328074 7.315548 6.221074 4.922442 37 H 2.889525 4.223398 5.272108 5.308796 4.318532 38 H 1.084686 2.129673 3.386516 3.876240 3.408356 39 H 2.148121 1.084455 2.158262 3.410871 3.875549 40 H 3.876273 3.410808 2.158622 1.084606 2.148084 41 H 3.396355 3.875196 3.397210 2.146668 1.084153 42 H 8.315436 9.464811 9.574246 8.553663 7.267459 43 H 7.718040 8.967649 9.325593 8.514262 7.189538 31 32 33 34 35 31 C 0.000000 32 H 15.336961 0.000000 33 H 12.855777 4.164478 0.000000 34 H 12.007333 5.225034 3.854655 0.000000 35 H 13.312421 6.176590 7.358267 4.266659 0.000000 36 H 8.632399 6.801170 5.440469 4.512471 5.830858 37 H 6.604310 10.707691 7.238112 6.994961 10.083598 38 H 4.579017 12.509095 9.257157 8.876443 11.452493 39 H 2.672812 14.643384 11.596042 11.055551 13.162116 40 H 2.675669 13.316820 11.373844 10.309433 11.090694 41 H 4.597017 10.898275 8.947349 7.896042 8.969127 42 H 10.896844 4.585167 3.833820 4.529171 6.147908 43 H 10.699690 5.131884 2.765091 4.511866 7.251407 36 37 38 39 40 36 H 0.000000 37 H 5.542715 0.000000 38 H 6.614431 2.218323 0.000000 39 H 8.330012 4.666293 2.452141 0.000000 40 H 6.542924 6.333890 4.960796 4.305510 0.000000 41 H 4.111101 4.801414 4.302194 4.959648 2.479742 42 H 2.680094 7.085556 8.488753 10.398071 8.890193 43 H 3.317317 6.054681 7.680484 9.790001 9.045077 41 42 43 41 H 0.000000 42 H 6.527272 0.000000 43 H 6.676258 1.782348 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): 0.3150512 0.0583377 0.0552082 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 2801.3843396596 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-83015.chk" B after Tr= -0.000023 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= 37192323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 15. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2672 623. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3207. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 2457 2233. Error on total polarization charges = 0.00821 SCF Done: E(RAPF) = -1753.54017657 A.U. after 3 cycles NFock= 3 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 0.000000435 0.000000052 0.000000137 2 9 -0.000001121 -0.000000469 0.000000513 3 9 -0.000000697 0.000000106 -0.000000165 4 8 -0.000000200 0.000000027 -0.000000074 5 1 -0.000000163 -0.000000103 0.000000113 6 7 -0.000000919 0.000000322 -0.000000568 7 7 -0.000000967 0.000000297 -0.000000626 8 7 -0.000000679 0.000000239 -0.000000461 9 7 0.000000390 -0.000000117 -0.000000014 10 7 0.000001690 -0.000000062 0.000000419 11 6 -0.000001117 0.000000124 -0.000000633 12 6 -0.000000609 0.000000199 -0.000000629 13 6 -0.000000448 0.000000236 -0.000000435 14 6 -0.000000376 0.000000080 -0.000000018 15 6 -0.000000555 -0.000000264 0.000000095 16 6 -0.000000742 -0.000000216 0.000000194 17 6 -0.000001059 -0.000000348 0.000000329 18 6 -0.000001312 -0.000000575 0.000000207 19 6 -0.000001150 0.000000379 0.000000074 20 6 -0.000000758 -0.000000312 0.000000057 21 6 -0.000000162 -0.000000003 -0.000000001 22 6 0.000000202 0.000000105 -0.000000000 23 6 0.000000785 -0.000000001 0.000000047 24 6 0.000000709 0.000000096 0.000000047 25 6 0.000000894 -0.000000012 0.000000199 26 6 0.000001224 -0.000000009 0.000000271 27 6 0.000001418 0.000000032 0.000000320 28 6 0.000001299 -0.000000032 0.000000353 29 6 0.000000982 -0.000000073 0.000000293 30 6 0.000000781 -0.000000010 0.000000197 31 6 0.000001538 -0.000000075 0.000000308 32 1 -0.000001380 0.000000245 -0.000000657 33 1 -0.000000400 0.000000243 -0.000000478 34 1 -0.000000618 -0.000000215 0.000000233 35 1 -0.000001395 -0.000000407 0.000000449 36 1 -0.000000226 -0.000000012 -0.000000132 37 1 0.000001007 0.000000036 0.000000175 38 1 0.000001327 0.000000016 0.000000252 39 1 0.000001689 -0.000000011 0.000000343 40 1 0.000000889 -0.000000057 0.000000251 41 1 0.000000527 -0.000000038 0.000000162 42 1 -0.000000525 0.000000268 -0.000000556 43 1 -0.000000205 0.000000322 -0.000000590 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001690 RMS 0.000000587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000383 RMS 0.000000049 Search for a local minimum. Step number 90 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 90 Trust test= 0.00D+00 RLast= 5.11D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 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 --- 0.00064 0.00330 0.00482 0.00543 0.00841 Eigenvalues --- 0.01193 0.01501 0.01531 0.01708 0.01786 Eigenvalues --- 0.01818 0.01867 0.01923 0.02025 0.02064 Eigenvalues --- 0.02064 0.02104 0.02127 0.02133 0.02169 Eigenvalues --- 0.02171 0.02179 0.02201 0.02208 0.02248 Eigenvalues --- 0.02298 0.02340 0.02461 0.02479 0.02495 Eigenvalues --- 0.02530 0.03943 0.04555 0.04880 0.05494 Eigenvalues --- 0.05802 0.06274 0.06525 0.07171 0.07352 Eigenvalues --- 0.07719 0.08346 0.09451 0.12146 0.12695 Eigenvalues --- 0.14963 0.15683 0.15855 0.15931 0.15961 Eigenvalues --- 0.15995 0.16004 0.16006 0.16026 0.16072 Eigenvalues --- 0.16196 0.16658 0.18768 0.20745 0.22032 Eigenvalues --- 0.22679 0.22955 0.23042 0.23352 0.23717 Eigenvalues --- 0.23909 0.24250 0.24402 0.24749 0.24980 Eigenvalues --- 0.25047 0.25138 0.25460 0.25825 0.26001 Eigenvalues --- 0.27402 0.28340 0.31680 0.33145 0.34320 Eigenvalues --- 0.34450 0.34667 0.34971 0.35220 0.35325 Eigenvalues --- 0.35357 0.35385 0.35445 0.35538 0.35733 Eigenvalues --- 0.35836 0.35926 0.36310 0.37138 0.39818 Eigenvalues --- 0.40408 0.40889 0.41371 0.41765 0.42382 Eigenvalues --- 0.43163 0.44064 0.44803 0.45562 0.45701 Eigenvalues --- 0.46197 0.46531 0.46788 0.47153 0.48520 Eigenvalues --- 0.49534 0.49949 0.51512 0.51972 0.52181 Eigenvalues --- 0.53287 0.54197 0.54683 0.56027 0.57057 Eigenvalues --- 0.59857 0.66225 1.26338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-1.90782930D-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= 6.44184400D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005356 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35230 -0.00000 0.00000 -0.00000 -0.00000 3.35230 R2 3.19339 -0.00000 0.00000 -0.00000 -0.00000 3.19339 R3 2.54305 0.00000 0.00000 0.00000 0.00000 2.54305 R4 2.58660 0.00000 0.00000 0.00000 0.00000 2.58660 R5 1.82708 -0.00000 0.00000 0.00000 0.00000 1.82708 R6 2.66304 0.00000 0.00000 -0.00000 -0.00000 2.66304 R7 2.56909 -0.00000 0.00000 -0.00000 -0.00000 2.56909 R8 2.49445 -0.00000 0.00000 0.00000 0.00000 2.49445 R9 2.55544 0.00000 0.00000 0.00000 0.00000 2.55544 R10 2.49580 0.00000 0.00000 0.00000 0.00000 2.49580 R11 2.54688 0.00000 0.00000 0.00000 0.00000 2.54688 R12 2.72366 0.00000 0.00000 0.00000 0.00000 2.72366 R13 2.53348 -0.00000 0.00000 -0.00000 -0.00000 2.53348 R14 2.53435 -0.00000 0.00000 -0.00000 -0.00000 2.53435 R15 2.19709 -0.00000 0.00000 -0.00000 -0.00000 2.19709 R16 2.04404 -0.00000 0.00000 -0.00000 -0.00000 2.04404 R17 2.04140 0.00000 0.00000 -0.00000 -0.00000 2.04140 R18 2.92738 0.00000 0.00000 0.00000 0.00000 2.92738 R19 2.05601 0.00000 0.00000 0.00000 0.00000 2.05601 R20 2.06534 -0.00000 0.00000 0.00000 0.00000 2.06534 R21 2.96235 -0.00000 0.00000 0.00000 0.00000 2.96235 R22 2.79145 -0.00000 0.00000 -0.00000 -0.00000 2.79145 R23 2.64309 0.00000 0.00000 0.00000 0.00000 2.64309 R24 2.63805 0.00000 0.00000 0.00000 0.00000 2.63805 R25 2.62223 0.00000 0.00000 0.00000 0.00000 2.62223 R26 2.04743 0.00000 0.00000 0.00000 0.00000 2.04743 R27 2.64128 0.00000 0.00000 -0.00000 -0.00000 2.64128 R28 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R29 2.05862 0.00000 0.00000 0.00000 0.00000 2.05862 R30 2.58296 0.00000 0.00000 0.00000 0.00000 2.58296 R31 2.61547 -0.00000 0.00000 -0.00000 -0.00000 2.61547 R32 2.05043 -0.00000 0.00000 -0.00000 -0.00000 2.05043 R33 2.64776 -0.00000 0.00000 0.00000 0.00000 2.64776 R34 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04372 R35 2.78109 0.00000 0.00000 0.00000 0.00000 2.78109 R36 2.64896 -0.00000 0.00000 0.00000 0.00000 2.64896 R37 2.65003 -0.00000 0.00000 0.00000 0.00000 2.65003 R38 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R39 2.04976 -0.00000 0.00000 -0.00000 -0.00000 2.04976 R40 2.64885 -0.00000 0.00000 -0.00000 -0.00000 2.64885 R41 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 R42 2.64977 -0.00000 0.00000 -0.00000 -0.00000 2.64977 R43 2.70231 -0.00000 0.00000 -0.00000 -0.00000 2.70231 R44 2.61796 -0.00000 0.00000 -0.00000 -0.00000 2.61796 R45 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R46 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 A1 1.55406 -0.00000 0.00000 0.00000 0.00000 1.55406 A2 1.90318 0.00000 0.00000 0.00000 0.00000 1.90318 A3 1.78730 0.00000 0.00000 0.00000 0.00000 1.78730 A4 1.78511 -0.00000 0.00000 -0.00000 -0.00000 1.78511 A5 1.91530 -0.00000 0.00000 -0.00000 -0.00000 1.91530 A6 2.11135 0.00000 0.00000 0.00000 0.00000 2.11135 A7 2.25599 0.00000 0.00000 -0.00000 -0.00000 2.25599 A8 1.95899 -0.00000 0.00000 0.00000 0.00000 1.95899 A9 2.01127 0.00000 0.00000 0.00000 0.00000 2.01127 A10 2.15100 0.00000 0.00000 0.00000 0.00000 2.15100 A11 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A12 1.92579 0.00000 0.00000 -0.00000 -0.00000 1.92579 A13 2.21563 0.00000 0.00000 -0.00000 -0.00000 2.21563 A14 2.14177 -0.00000 0.00000 0.00000 0.00000 2.14177 A15 1.96121 0.00000 0.00000 -0.00000 -0.00000 1.96121 A16 1.87759 -0.00000 0.00000 -0.00000 -0.00000 1.87759 A17 1.90844 -0.00000 0.00000 0.00000 0.00000 1.90844 A18 1.92025 0.00000 0.00000 -0.00000 -0.00000 1.92025 A19 1.88301 0.00000 0.00000 0.00000 0.00000 1.88301 A20 1.91322 0.00000 0.00000 0.00000 0.00000 1.91322 A21 1.83668 0.00000 0.00000 0.00000 0.00000 1.83668 A22 1.95111 -0.00000 0.00000 -0.00000 -0.00000 1.95111 A23 1.95709 0.00000 0.00000 0.00000 0.00000 1.95709 A24 1.93205 -0.00000 0.00000 -0.00000 -0.00000 1.93205 A25 1.94124 -0.00000 0.00000 0.00000 0.00000 1.94124 A26 1.84783 0.00000 0.00000 -0.00000 -0.00000 1.84783 A27 2.09257 -0.00000 0.00000 -0.00000 -0.00000 2.09257 A28 2.12471 0.00000 0.00000 0.00000 0.00000 2.12471 A29 2.06449 -0.00000 0.00000 0.00000 0.00000 2.06449 A30 2.07877 0.00000 0.00000 -0.00000 -0.00000 2.07877 A31 2.13463 -0.00000 0.00000 0.00000 0.00000 2.13463 A32 2.06800 -0.00000 0.00000 -0.00000 -0.00000 2.06800 A33 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 A34 2.09014 0.00000 0.00000 0.00000 0.00000 2.09014 A35 2.12551 0.00000 0.00000 0.00000 0.00000 2.12551 A36 2.06223 0.00000 0.00000 0.00000 0.00000 2.06223 A37 2.07059 -0.00000 0.00000 0.00000 0.00000 2.07059 A38 2.14851 -0.00000 0.00000 -0.00000 -0.00000 2.14851 A39 2.10451 -0.00000 0.00000 -0.00000 -0.00000 2.10451 A40 2.05822 -0.00000 0.00000 -0.00000 -0.00000 2.05822 A41 2.09790 -0.00000 0.00000 -0.00000 -0.00000 2.09790 A42 2.12628 0.00000 0.00000 0.00000 0.00000 2.12628 A43 2.23152 -0.00000 0.00000 -0.00000 -0.00000 2.23152 A44 2.04219 -0.00000 0.00000 0.00000 0.00000 2.04219 A45 2.00945 0.00000 0.00000 -0.00000 -0.00000 2.00945 A46 1.96576 0.00000 0.00000 -0.00000 -0.00000 1.96576 A47 2.19048 0.00000 0.00000 0.00000 0.00000 2.19048 A48 2.12573 -0.00000 0.00000 -0.00000 -0.00000 2.12573 A49 1.94786 0.00000 0.00000 0.00000 0.00000 1.94786 A50 2.09933 -0.00000 0.00000 -0.00000 -0.00000 2.09933 A51 2.23596 -0.00000 0.00000 0.00000 0.00000 2.23596 A52 1.99805 -0.00000 0.00000 -0.00000 -0.00000 1.99805 A53 2.09594 0.00000 0.00000 -0.00000 -0.00000 2.09594 A54 2.18914 -0.00000 0.00000 0.00000 0.00000 2.18914 A55 2.12346 -0.00000 0.00000 0.00000 0.00000 2.12346 A56 2.08089 0.00000 0.00000 -0.00000 -0.00000 2.08089 A57 2.07884 -0.00000 0.00000 -0.00000 -0.00000 2.07884 A58 2.10604 -0.00000 0.00000 0.00000 0.00000 2.10604 A59 2.10773 -0.00000 0.00000 0.00000 0.00000 2.10773 A60 2.06940 0.00000 0.00000 -0.00000 -0.00000 2.06940 A61 2.09001 0.00000 0.00000 0.00000 0.00000 2.09001 A62 2.09986 -0.00000 0.00000 -0.00000 -0.00000 2.09985 A63 2.09332 0.00000 0.00000 0.00000 0.00000 2.09332 A64 2.09530 0.00000 0.00000 -0.00000 -0.00000 2.09530 A65 2.09279 -0.00000 0.00000 0.00000 0.00000 2.09279 A66 2.09509 -0.00000 0.00000 0.00000 0.00000 2.09509 A67 2.08961 0.00000 0.00000 0.00000 0.00000 2.08961 A68 2.09299 0.00000 0.00000 -0.00000 -0.00000 2.09299 A69 2.10059 -0.00000 0.00000 -0.00000 -0.00000 2.10059 A70 2.10656 -0.00000 0.00000 0.00000 0.00000 2.10656 A71 2.07776 0.00000 0.00000 -0.00000 -0.00000 2.07776 A72 2.09887 0.00000 0.00000 -0.00000 -0.00000 2.09887 A73 3.14103 0.00000 0.00000 0.00000 0.00000 3.14104 A74 3.14140 -0.00000 0.00000 0.00000 0.00000 3.14140 D1 -0.00587 0.00000 0.00000 0.00000 0.00000 -0.00587 D2 3.08322 0.00000 0.00000 0.00000 0.00000 3.08322 D3 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D4 3.13367 -0.00000 0.00000 0.00001 0.00001 3.13368 D5 -2.88767 0.00000 0.00000 0.00001 0.00001 -2.88766 D6 -0.78937 0.00000 0.00000 0.00001 0.00001 -0.78936 D7 1.28275 0.00000 0.00000 0.00001 0.00001 1.28275 D8 0.00254 0.00000 0.00000 0.00000 0.00000 0.00254 D9 3.13691 0.00000 0.00000 0.00000 0.00000 3.13691 D10 -0.00479 0.00000 0.00000 -0.00000 -0.00000 -0.00479 D11 3.13760 -0.00000 0.00000 0.00000 0.00000 3.13760 D12 -0.00371 0.00000 0.00000 0.00000 0.00000 -0.00371 D13 -3.11301 0.00000 0.00000 0.00000 0.00000 -3.11300 D14 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D15 -3.13381 -0.00000 0.00000 -0.00000 -0.00000 -3.13381 D16 0.00565 -0.00000 0.00000 0.00000 0.00000 0.00565 D17 -3.13670 -0.00000 0.00000 -0.00000 -0.00000 -3.13670 D18 3.11148 -0.00000 0.00000 -0.00000 -0.00000 3.11148 D19 -0.03087 -0.00000 0.00000 -0.00000 -0.00000 -0.03087 D20 1.78451 -0.00000 0.00000 0.00000 0.00000 1.78451 D21 -0.33169 -0.00000 0.00000 0.00000 0.00000 -0.33168 D22 -2.40829 0.00000 0.00000 0.00000 0.00000 -2.40829 D23 -1.31783 -0.00000 0.00000 0.00000 0.00000 -1.31782 D24 2.84917 -0.00000 0.00000 0.00000 0.00000 2.84917 D25 0.77256 0.00000 0.00000 0.00000 0.00000 0.77256 D26 0.01030 -0.00000 0.00000 -0.00000 -0.00000 0.01029 D27 -3.08101 -0.00000 0.00000 -0.00001 -0.00001 -3.08101 D28 -0.01049 0.00000 0.00000 0.00000 0.00000 -0.01048 D29 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14124 D30 1.13830 -0.00000 0.00000 0.00000 0.00000 1.13830 D31 -0.97254 0.00000 0.00000 0.00000 0.00000 -0.97253 D32 -3.02178 0.00000 0.00000 0.00000 0.00000 -3.02177 D33 -3.05331 -0.00000 0.00000 0.00000 0.00000 -3.05331 D34 1.11904 0.00000 0.00000 0.00000 0.00000 1.11904 D35 -0.93020 -0.00000 0.00000 0.00000 0.00000 -0.93020 D36 -0.96681 -0.00000 0.00000 0.00000 0.00000 -0.96680 D37 -3.07764 0.00000 0.00000 0.00000 0.00000 -3.07764 D38 1.15630 0.00000 0.00000 0.00000 0.00000 1.15631 D39 -0.04753 -0.00000 0.00000 -0.00000 -0.00000 -0.04753 D40 -3.13099 -0.00000 0.00000 -0.00000 -0.00000 -3.13099 D41 1.99401 -0.00000 0.00000 -0.00000 -0.00000 1.99401 D42 -1.08944 -0.00000 0.00000 -0.00000 -0.00000 -1.08945 D43 -2.18343 -0.00000 0.00000 -0.00000 -0.00000 -2.18343 D44 1.01629 -0.00000 0.00000 -0.00000 -0.00000 1.01629 D45 0.10671 -0.00000 0.00000 -0.00001 -0.00001 0.10670 D46 -3.02533 -0.00000 0.00000 -0.00000 -0.00000 -3.02533 D47 -1.94464 -0.00000 0.00000 -0.00001 -0.00001 -1.94465 D48 1.20651 -0.00000 0.00000 -0.00001 -0.00001 1.20650 D49 2.23879 -0.00000 0.00000 -0.00001 -0.00001 2.23879 D50 -0.89325 -0.00000 0.00000 -0.00000 -0.00000 -0.89325 D51 -3.10837 -0.00000 0.00000 -0.00000 -0.00000 -3.10837 D52 -0.03198 -0.00000 0.00000 -0.00000 -0.00000 -0.03198 D53 -0.02292 -0.00000 0.00000 -0.00000 -0.00000 -0.02292 D54 3.05347 0.00000 0.00000 -0.00000 -0.00000 3.05347 D55 0.05954 -0.00000 0.00000 0.00000 0.00000 0.05954 D56 -3.12445 0.00000 0.00000 0.00000 0.00000 -3.12445 D57 -3.02482 -0.00000 0.00000 0.00000 0.00000 -3.02482 D58 0.07438 0.00000 0.00000 0.00000 0.00000 0.07438 D59 3.14136 -0.00000 0.00000 0.00000 0.00000 3.14136 D60 -0.05974 0.00000 0.00000 0.00000 0.00000 -0.05974 D61 0.06246 -0.00000 0.00000 0.00000 0.00000 0.06246 D62 -3.13865 -0.00000 0.00000 0.00000 0.00000 -3.13864 D63 -3.11027 0.00000 0.00000 -0.00000 -0.00000 -3.11027 D64 0.09459 -0.00000 0.00000 -0.00000 -0.00000 0.09458 D65 0.09164 0.00000 0.00000 -0.00000 -0.00000 0.09164 D66 -2.98669 -0.00000 0.00000 -0.00000 -0.00000 -2.98669 D67 -0.04002 0.00000 0.00000 0.00000 0.00000 -0.04002 D68 3.03529 0.00000 0.00000 0.00000 0.00000 3.03529 D69 3.05567 0.00000 0.00000 -0.00000 -0.00000 3.05567 D70 -0.04259 -0.00000 0.00000 -0.00000 -0.00000 -0.04259 D71 0.07943 -0.00000 0.00000 0.00000 0.00000 0.07943 D72 -3.11919 -0.00000 0.00000 0.00000 0.00000 -3.11918 D73 -3.07156 -0.00000 0.00000 -0.00000 -0.00000 -3.07156 D74 0.01300 -0.00000 0.00000 0.00000 0.00000 0.01301 D75 0.00590 0.00000 0.00000 -0.00000 -0.00000 0.00590 D76 3.13674 0.00000 0.00000 0.00000 0.00000 3.13674 D77 -3.12697 0.00000 0.00000 -0.00001 -0.00001 -3.12698 D78 0.00386 -0.00000 0.00000 -0.00001 -0.00001 0.00385 D79 -3.07753 -0.00000 0.00000 -0.00008 -0.00008 -3.07761 D80 0.06397 -0.00000 0.00000 -0.00008 -0.00008 0.06389 D81 0.07538 -0.00000 0.00000 -0.00009 -0.00009 0.07530 D82 -3.06631 -0.00000 0.00000 -0.00008 -0.00008 -3.06639 D83 -3.13895 0.00000 0.00000 -0.00000 -0.00000 -3.13895 D84 0.00829 -0.00000 0.00000 -0.00001 -0.00001 0.00828 D85 0.00274 0.00000 0.00000 -0.00000 -0.00000 0.00273 D86 -3.13320 -0.00000 0.00000 -0.00001 -0.00001 -3.13321 D87 3.13923 0.00000 0.00000 0.00000 0.00000 3.13923 D88 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D89 -0.00245 0.00000 0.00000 0.00000 0.00000 -0.00245 D90 3.14026 -0.00000 0.00000 0.00000 0.00000 3.14026 D91 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13505 0.00000 0.00000 0.00001 0.00001 3.13505 D94 -0.00463 0.00000 0.00000 0.00001 0.00001 -0.00463 D95 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D96 3.14135 0.00000 0.00000 -0.00000 -0.00000 3.14135 D97 3.13866 0.00000 0.00000 0.00000 0.00000 3.13867 D98 -0.00215 0.00000 0.00000 0.00000 0.00000 -0.00215 D99 0.00130 0.00000 0.00000 -0.00000 -0.00000 0.00130 D100 -3.14099 0.00000 0.00000 -0.00000 -0.00000 -3.14099 D101 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D102 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D103 0.00045 -0.00000 0.00000 -0.00000 -0.00000 0.00045 D104 3.14091 0.00000 0.00000 -0.00000 -0.00000 3.14091 D105 -3.14043 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D106 0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000328 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-1.092704D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188330 5.347828 7.722862 2 9 0 -0.344100 7.422869 1.453295 3 9 0 2.949990 10.166725 4.809989 4 8 0 2.719545 5.927452 5.037979 5 1 0 1.771487 5.742796 4.994546 6 7 0 5.179234 6.080598 1.628691 7 7 0 4.919249 8.144685 2.520665 8 7 0 4.750546 7.192500 3.465944 9 7 0 1.879740 7.719597 8.749510 10 7 0 -0.096614 9.160470 15.950374 11 6 0 5.173787 7.427137 1.441480 12 6 0 4.904929 5.972085 2.915316 13 6 0 4.413380 7.545222 4.822132 14 6 0 2.912836 7.320034 5.134176 15 6 0 2.012009 8.104079 4.118707 16 6 0 1.196086 7.402862 3.224935 17 6 0 0.435473 8.112335 2.306447 18 6 0 0.408418 9.509741 2.296070 19 6 0 1.248380 10.183488 3.158241 20 6 0 2.047272 9.496751 4.029118 21 6 0 2.560834 7.839702 6.471364 22 6 0 2.201607 7.117190 7.595875 23 6 0 1.753354 5.496159 9.349038 24 6 0 1.635897 6.839036 9.731224 25 6 0 1.266572 7.314691 11.074062 26 6 0 1.078510 6.427619 12.143032 27 6 0 0.727756 6.898027 13.398731 28 6 0 0.560135 8.274460 13.603993 29 6 0 0.748178 9.170795 12.542212 30 6 0 1.098338 8.689881 11.291077 31 6 0 0.197996 8.763490 14.898061 32 1 0 5.368829 7.893650 0.485281 33 1 0 4.809634 5.058655 3.484112 34 1 0 1.179788 6.320342 3.182985 35 1 0 -0.313699 10.013183 1.654328 36 1 0 2.573271 8.916984 6.600305 37 1 0 1.594824 4.613720 9.953845 38 1 0 1.209232 5.359445 12.007167 39 1 0 0.584521 6.206677 14.221873 40 1 0 0.618459 10.235456 12.703584 41 1 0 1.245261 9.375158 10.463913 42 1 0 4.669882 8.593183 4.962544 43 1 0 4.995843 6.929239 5.511913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072939 0.000000 3 F 5.682140 5.444922 0.000000 4 O 2.797633 4.946934 4.251649 0.000000 5 H 2.788093 4.454078 4.581930 0.966850 0.000000 6 N 6.827985 5.686799 5.637962 4.206752 4.801649 7 N 6.507164 5.418777 3.634231 4.011444 4.668787 8 N 5.299917 5.482632 3.727529 2.862971 3.648707 9 N 2.602791 7.633365 4.759589 4.206248 4.244904 10 N 9.351426 14.602938 11.593210 11.724484 11.627573 11 C 7.258942 5.517902 4.878265 4.605123 5.199705 12 C 5.557167 5.638669 5.000658 3.046899 3.767523 13 C 4.265398 5.830750 3.002322 2.352199 3.202821 14 C 3.334037 4.916004 2.865332 1.409220 1.951885 15 C 4.540699 3.622115 2.369006 2.466450 2.529941 16 C 5.043715 2.347612 3.636965 2.790142 2.493678 17 C 6.328708 1.345722 4.100126 4.177554 3.824333 18 C 7.066801 2.373096 3.634695 5.068744 4.830073 19 C 6.715867 3.614395 2.371504 4.879711 4.833777 20 C 5.556725 4.080994 1.368768 3.769568 3.885908 21 C 2.813262 5.813210 2.885592 2.395096 2.683482 22 C 1.773962 6.656227 4.197725 2.868199 2.973361 23 C 1.689869 8.393705 6.621864 4.439006 4.361509 24 C 2.561718 8.531433 6.084316 4.902227 4.863768 25 C 3.993586 9.755261 7.085661 6.361592 6.299706 26 C 4.683540 10.829811 8.441378 7.309237 7.214572 27 C 6.062333 12.004906 9.454586 8.649360 8.547178 28 C 6.767857 12.214021 9.307340 9.140465 9.055345 29 C 6.317852 11.278847 8.101057 8.409464 8.352580 30 C 5.008948 10.023367 6.900302 7.025707 6.984607 31 C 8.192170 13.522309 10.550437 10.565157 10.472825 32 H 8.305381 5.813454 5.451674 5.622428 6.156340 33 H 4.992180 6.022849 5.595409 2.745502 3.461185 34 H 4.751149 2.555314 4.536014 2.442584 1.991336 35 H 8.053123 2.598281 4.542405 6.110880 5.808723 36 H 3.761275 6.102060 2.215626 3.376323 3.646476 37 H 2.422488 9.160245 7.689707 5.211203 5.089270 38 H 4.394774 10.865301 8.828338 7.153549 7.045562 39 H 6.748849 12.859939 10.481458 9.432932 9.314914 40 H 7.152691 11.636415 8.231014 9.040739 8.996818 41 H 4.962068 9.355679 5.958149 6.595525 6.586725 42 H 4.930495 6.230929 2.336094 3.303880 4.065271 43 H 3.907849 6.725403 3.893523 2.531743 3.474448 6 7 8 9 10 6 N 0.000000 7 N 2.263551 0.000000 8 N 2.189885 1.352283 0.000000 9 N 8.017421 6.943906 6.036177 0.000000 10 N 15.570189 14.371771 13.536206 7.604902 0.000000 11 C 1.359501 1.320721 2.081500 8.021445 15.533499 12 C 1.320008 2.208199 1.347753 6.800249 14.321103 13 C 3.595791 2.431462 1.441298 4.676969 12.115563 14 C 4.354445 3.396496 2.485245 3.781213 11.376912 15 C 4.508433 3.317745 2.959166 4.648619 12.064436 16 C 4.490194 3.861119 3.568827 5.575718 12.911122 17 C 5.204861 4.489007 4.561840 6.614621 13.694468 18 C 5.913129 4.718201 5.058882 6.856843 13.668104 19 C 5.884288 4.247176 4.615827 6.142610 12.903265 20 C 5.219323 3.514508 3.596447 5.046626 12.117165 21 C 5.779442 4.611200 3.774422 2.380811 9.932678 22 C 6.748931 5.847998 4.853771 1.340659 8.902498 23 C 8.466521 7.978989 6.817004 2.306314 7.773493 24 C 8.875894 8.029774 7.005691 1.341122 6.860648 25 C 10.297909 9.337641 8.368779 2.437922 5.389212 26 C 11.291046 10.501882 9.453081 3.718490 4.831692 27 C 12.610222 11.724125 10.720533 4.859764 3.508435 28 C 13.021404 11.910453 11.023168 5.061150 2.592651 29 C 12.177377 10.903309 10.114903 4.215567 3.511317 30 C 10.808504 9.582104 8.764330 2.830477 4.833055 31 C 14.425214 13.261715 12.405121 6.459308 1.162649 32 H 2.151857 2.099506 3.123817 8.972263 16.451292 33 H 2.150246 3.234783 2.134740 6.587056 14.010848 34 H 4.297543 4.213130 3.686603 5.782218 13.141604 35 H 6.755604 5.623662 6.073284 7.772601 14.323100 36 H 6.289123 4.769017 4.187910 2.556131 9.726838 37 H 9.181934 8.875341 7.661694 3.343363 7.713123 38 H 11.135248 10.560091 9.426213 4.078263 5.630444 39 H 13.405801 12.627906 11.576598 5.823511 3.489492 40 H 12.677411 11.249887 10.567295 4.853357 3.494077 41 H 10.217212 8.837842 8.125429 2.466298 5.652254 42 H 4.205603 2.495217 2.051398 4.784261 11.990567 43 H 3.979100 3.229666 2.077370 4.562542 11.826791 11 12 13 14 15 11 C 0.000000 12 C 2.088457 0.000000 13 C 3.467127 2.520382 0.000000 14 C 4.331210 3.272422 1.549100 0.000000 15 C 4.197932 3.789794 2.563925 1.567608 0.000000 16 C 4.359290 3.987292 3.594758 2.568909 1.398665 17 C 4.865108 4.992737 4.740678 3.842020 2.402044 18 C 5.270323 5.754744 5.126406 4.372845 2.805244 19 C 5.094463 5.582587 4.443670 3.856695 2.414449 20 C 4.555686 4.672262 3.167934 2.590067 1.395995 21 C 5.683086 4.650619 2.497721 1.477170 2.430248 22 C 6.841527 5.525111 3.573346 2.570399 3.619475 23 C 8.829355 7.179953 5.636247 4.736663 5.850172 24 C 9.032296 7.608861 5.684390 4.795287 5.765600 25 C 10.395461 9.033569 7.003011 6.163802 7.039586 26 C 11.501893 9.999987 8.121944 7.299672 8.250559 27 C 12.768046 11.322904 9.357390 8.558945 9.445778 28 C 13.035738 11.765457 9.617711 8.842167 9.597272 29 C 12.076946 10.963004 8.699186 7.936628 8.584323 30 C 10.733981 9.593223 7.358464 6.563254 7.254023 31 C 14.409160 13.173205 10.989904 10.236570 10.950796 32 H 1.081662 3.132520 4.454498 5.288966 4.951192 33 H 3.148755 1.080261 2.851373 3.381478 4.183781 34 H 4.495538 3.750947 3.826649 2.794635 2.179423 35 H 6.070044 6.719720 6.202506 5.456457 3.889313 36 H 5.966222 5.261958 2.903383 2.194330 2.670984 37 H 9.653220 7.895749 6.547705 5.682473 6.812158 38 H 11.472872 9.833375 8.165104 7.347393 8.390785 39 H 13.634124 12.106164 10.237529 9.447055 10.378431 40 H 12.468867 11.504797 9.151834 8.429696 8.954600 41 H 10.031570 9.052922 6.724236 5.950667 6.516532 42 H 3.743191 3.334149 1.087995 2.176597 2.831179 43 H 4.104631 2.768886 1.092930 2.152748 3.496361 16 17 18 19 20 16 C 0.000000 17 C 1.387625 0.000000 18 C 2.433547 1.397706 0.000000 19 C 2.781917 2.382445 1.379424 0.000000 20 C 2.399083 2.735342 2.385260 1.366844 0.000000 21 C 3.548616 4.683804 4.985480 4.265285 2.995684 22 C 4.494196 5.664591 6.085044 5.477538 4.290441 23 C 6.438222 7.627534 8.225694 7.781517 6.662782 24 C 6.545466 7.628211 7.995053 7.385095 6.304497 25 C 7.849939 8.842965 9.088884 8.419652 7.416340 26 C 8.972033 10.000508 10.339785 9.739705 8.728898 27 C 10.197074 11.162380 11.410176 10.767216 9.812448 28 C 10.434988 11.299397 11.376206 10.641043 9.766463 29 C 9.494096 10.295096 10.257375 9.451701 8.617811 30 C 8.168759 9.027542 9.058604 8.270211 7.368008 31 C 11.794463 12.610675 12.625820 11.871944 11.049498 32 H 5.015811 5.263313 5.522353 5.419056 5.114827 33 H 4.315114 5.463070 6.371366 6.249211 5.255889 34 H 1.083455 2.129216 3.399102 3.863834 3.399712 35 H 3.400005 2.144701 1.089376 2.175051 3.388291 36 H 3.947445 4.863625 4.854316 3.899637 2.687713 37 H 7.294967 8.489234 9.166248 8.793325 7.690974 38 H 9.016836 10.113410 10.591112 10.078512 9.026011 39 H 11.078697 12.067772 12.376026 11.775384 10.810017 40 H 9.909694 10.613274 10.434899 9.566246 8.822332 41 H 7.503011 8.294259 8.211704 7.350255 6.485722 42 H 4.062439 5.021581 5.109818 4.182254 2.926739 43 H 4.460128 5.698394 6.168071 5.493030 4.181491 21 22 23 24 25 21 C 0.000000 22 C 1.384049 0.000000 23 C 3.798055 2.429455 0.000000 24 C 3.533203 2.226457 1.401135 0.000000 25 C 4.809945 3.607087 2.553374 1.471687 0.000000 26 C 6.029848 4.734289 3.021495 2.509335 1.401771 27 C 7.227402 5.991111 4.406484 3.778732 2.422400 28 C 7.420660 6.334918 5.219901 4.268026 2.796562 29 C 6.474004 5.549415 4.970884 3.758564 2.422668 30 C 5.107967 4.164742 3.794788 2.479464 1.402336 31 C 8.800318 7.748979 6.624669 5.698008 4.226564 32 H 6.612181 7.822706 9.868425 10.026686 11.370399 33 H 4.659936 5.286394 6.627943 7.229714 8.674695 34 H 3.876749 4.599204 6.247276 6.584566 7.953952 35 H 6.015879 7.072165 9.158863 8.894514 9.925246 36 H 1.085042 2.090108 4.464285 3.872879 4.928418 37 H 4.844359 3.492216 1.081491 2.236801 2.942428 38 H 6.214790 4.851183 2.716691 2.747936 2.167247 39 H 8.163514 6.880977 5.061178 4.655234 3.406113 40 H 6.953633 6.190205 5.916240 4.626638 3.406796 41 H 4.475355 3.773415 4.067890 2.668585 2.149013 42 H 2.700436 3.899406 6.110566 5.917972 7.111097 43 H 2.771057 3.490842 5.224077 5.394437 6.707721 26 27 28 29 30 26 C 0.000000 27 C 1.386035 0.000000 28 C 2.411211 1.401711 0.000000 29 C 2.791680 2.428892 1.402197 0.000000 30 C 2.417447 2.791108 2.410772 1.385363 0.000000 31 C 3.717766 2.451242 1.430002 2.453287 3.718383 32 H 12.508366 13.758198 13.977451 12.975018 11.646299 33 H 9.527447 10.878635 11.437291 10.744967 9.375938 34 H 8.961261 10.242047 10.620732 9.793187 8.447633 35 H 11.171724 12.195074 12.107074 10.971929 9.829135 36 H 6.257241 7.328077 7.315545 6.221065 4.922432 37 H 2.889524 4.223400 5.272113 5.308803 4.318539 38 H 1.084686 2.129672 3.386515 3.876239 3.408356 39 H 2.148120 1.084455 2.158262 3.410871 3.875549 40 H 3.876272 3.410808 2.158622 1.084606 2.148083 41 H 3.396355 3.875196 3.397210 2.146668 1.084153 42 H 8.315469 9.464838 9.574249 8.553640 7.267434 43 H 7.718086 8.967689 9.325603 8.514243 7.189515 31 32 33 34 35 31 C 0.000000 32 H 15.336960 0.000000 33 H 12.855786 4.164478 0.000000 34 H 12.007326 5.225033 3.854648 0.000000 35 H 13.312401 6.176586 7.358260 4.266658 0.000000 36 H 8.632395 6.801167 5.440467 4.512473 5.830860 37 H 6.604316 10.707696 7.238123 6.994952 10.083583 38 H 4.579016 12.509129 9.257205 8.876394 11.452418 39 H 2.672812 14.643409 11.596079 11.055510 13.162047 40 H 2.675669 13.316793 11.373824 10.309462 11.090734 41 H 4.597017 10.898246 8.947322 7.896081 8.969182 42 H 10.896846 4.585167 3.833820 4.529171 6.147908 43 H 10.699700 5.131884 2.765092 4.511866 7.251407 36 37 38 39 40 36 H 0.000000 37 H 5.542714 0.000000 38 H 6.614442 2.218315 0.000000 39 H 8.330017 4.666293 2.452139 0.000000 40 H 6.542910 6.333899 4.960795 4.305510 0.000000 41 H 4.111083 4.801422 4.302194 4.959648 2.479741 42 H 2.680090 7.085562 8.488809 10.398113 8.890151 43 H 3.317315 6.054694 7.680560 9.790059 9.045036 41 42 43 41 H 0.000000 42 H 6.527218 0.000000 43 H 6.676203 1.782348 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): 0.3150513 0.0583377 0.0552083 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 2801.3846440135 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-83015.chk" B after Tr= 0.000075 -0.000044 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= 37192323. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 35. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 1702 177. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 35. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 3347 2679. Error on total polarization charges = 0.00821 SCF Done: E(RAPF) = -1753.54017657 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 0.000000421 -0.000000093 -0.000000041 2 9 -0.000001068 -0.000000390 0.000000573 3 9 -0.000000825 0.000000001 -0.000000286 4 8 -0.000000210 -0.000000149 -0.000000105 5 1 -0.000000126 -0.000000068 0.000000151 6 7 -0.000000936 0.000000120 -0.000000509 7 7 -0.000001004 0.000000226 -0.000000636 8 7 -0.000000689 0.000000172 -0.000000504 9 7 0.000000351 0.000000052 0.000000025 10 7 0.000001675 -0.000000040 0.000000489 11 6 -0.000001101 0.000000413 -0.000000575 12 6 -0.000000605 0.000000225 -0.000000584 13 6 -0.000000422 0.000000203 -0.000000488 14 6 -0.000000221 0.000000249 -0.000000260 15 6 -0.000000687 0.000000022 0.000000057 16 6 -0.000000795 -0.000000156 0.000000175 17 6 -0.000001052 -0.000000440 0.000000274 18 6 -0.000001088 -0.000000142 0.000000440 19 6 -0.000000959 -0.000000609 0.000000285 20 6 -0.000000975 0.000000110 -0.000000237 21 6 -0.000000130 0.000000005 -0.000000183 22 6 0.000000223 0.000000132 0.000000090 23 6 0.000000786 0.000000049 0.000000217 24 6 0.000000615 -0.000000080 0.000000242 25 6 0.000000916 -0.000000024 0.000000196 26 6 0.000001249 -0.000000022 0.000000224 27 6 0.000001459 -0.000000017 0.000000345 28 6 0.000001304 -0.000000006 0.000000335 29 6 0.000000952 -0.000000020 0.000000234 30 6 0.000000757 -0.000000017 0.000000219 31 6 0.000001526 -0.000000070 0.000000307 32 1 -0.000001370 0.000000236 -0.000000689 33 1 -0.000000406 0.000000270 -0.000000483 34 1 -0.000000613 -0.000000222 0.000000266 35 1 -0.000001415 -0.000000459 0.000000452 36 1 -0.000000225 0.000000085 -0.000000126 37 1 0.000001006 -0.000000031 0.000000213 38 1 0.000001354 0.000000007 0.000000261 39 1 0.000001707 -0.000000020 0.000000367 40 1 0.000000862 -0.000000060 0.000000249 41 1 0.000000499 -0.000000019 0.000000122 42 1 -0.000000515 0.000000255 -0.000000539 43 1 -0.000000227 0.000000322 -0.000000562 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001707 RMS 0.000000587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000421 RMS 0.000000051 Search for a local minimum. Step number 91 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 91 DE= 7.91D-11 DEPred=-1.09D-11 R=-7.24D+00 Trust test=-7.24D+00 RLast= 1.70D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 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 --- 0.00065 0.00321 0.00481 0.00549 0.00835 Eigenvalues --- 0.01195 0.01505 0.01531 0.01707 0.01786 Eigenvalues --- 0.01818 0.01881 0.01940 0.02027 0.02064 Eigenvalues --- 0.02064 0.02101 0.02127 0.02132 0.02169 Eigenvalues --- 0.02171 0.02182 0.02201 0.02207 0.02283 Eigenvalues --- 0.02299 0.02340 0.02460 0.02481 0.02498 Eigenvalues --- 0.02530 0.03949 0.04539 0.04878 0.05496 Eigenvalues --- 0.05800 0.06281 0.06524 0.07187 0.07354 Eigenvalues --- 0.07714 0.08346 0.09444 0.12014 0.12707 Eigenvalues --- 0.15027 0.15685 0.15842 0.15930 0.15961 Eigenvalues --- 0.15994 0.16004 0.16006 0.16025 0.16069 Eigenvalues --- 0.16201 0.16678 0.18819 0.20765 0.22034 Eigenvalues --- 0.22685 0.22953 0.23043 0.23329 0.23711 Eigenvalues --- 0.23908 0.24267 0.24392 0.24742 0.24982 Eigenvalues --- 0.25042 0.25127 0.25460 0.25826 0.26011 Eigenvalues --- 0.27404 0.28345 0.31687 0.33148 0.34316 Eigenvalues --- 0.34446 0.34662 0.34971 0.35220 0.35326 Eigenvalues --- 0.35358 0.35387 0.35445 0.35537 0.35731 Eigenvalues --- 0.35830 0.35927 0.36296 0.37125 0.39808 Eigenvalues --- 0.40380 0.40943 0.41450 0.41793 0.42382 Eigenvalues --- 0.43134 0.44013 0.44752 0.45543 0.45754 Eigenvalues --- 0.46204 0.46535 0.46778 0.47149 0.48563 Eigenvalues --- 0.49470 0.49992 0.51594 0.51964 0.52185 Eigenvalues --- 0.53311 0.54196 0.54657 0.55992 0.57042 Eigenvalues --- 0.59844 0.66186 1.26351 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-3.32957570D-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: 0.35441 0.64559 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003481 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35230 0.00000 0.00000 0.00000 0.00000 3.35230 R2 3.19339 0.00000 0.00000 -0.00000 0.00000 3.19339 R3 2.54305 -0.00000 -0.00000 -0.00000 -0.00000 2.54305 R4 2.58660 -0.00000 -0.00000 0.00000 0.00000 2.58660 R5 1.82708 -0.00000 -0.00000 -0.00000 -0.00000 1.82708 R6 2.66304 0.00000 0.00000 0.00000 0.00000 2.66304 R7 2.56909 0.00000 0.00000 0.00000 0.00000 2.56909 R8 2.49445 -0.00000 -0.00000 -0.00000 -0.00000 2.49445 R9 2.55544 0.00000 -0.00000 0.00000 0.00000 2.55544 R10 2.49580 -0.00000 -0.00000 -0.00000 -0.00000 2.49580 R11 2.54688 -0.00000 -0.00000 0.00000 0.00000 2.54688 R12 2.72366 -0.00000 -0.00000 0.00000 -0.00000 2.72366 R13 2.53348 0.00000 0.00000 -0.00000 -0.00000 2.53348 R14 2.53435 0.00000 0.00000 -0.00000 0.00000 2.53435 R15 2.19709 0.00000 0.00000 0.00000 0.00000 2.19709 R16 2.04404 0.00000 0.00000 -0.00000 -0.00000 2.04404 R17 2.04140 -0.00000 0.00000 -0.00000 -0.00000 2.04140 R18 2.92738 -0.00000 -0.00000 -0.00000 -0.00000 2.92738 R19 2.05601 -0.00000 -0.00000 -0.00000 -0.00000 2.05601 R20 2.06534 -0.00000 -0.00000 -0.00000 -0.00000 2.06534 R21 2.96235 0.00000 -0.00000 -0.00000 -0.00000 2.96235 R22 2.79145 0.00000 0.00000 -0.00000 0.00000 2.79145 R23 2.64309 0.00000 -0.00000 0.00000 0.00000 2.64309 R24 2.63805 -0.00000 -0.00000 0.00000 0.00000 2.63805 R25 2.62223 -0.00000 -0.00000 -0.00000 -0.00000 2.62223 R26 2.04743 0.00000 -0.00000 0.00000 -0.00000 2.04743 R27 2.64128 0.00000 0.00000 0.00000 0.00000 2.64128 R28 2.60673 -0.00000 -0.00000 0.00000 -0.00000 2.60673 R29 2.05862 0.00000 -0.00000 0.00000 0.00000 2.05862 R30 2.58296 -0.00000 -0.00000 0.00000 -0.00000 2.58296 R31 2.61547 0.00000 0.00000 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1.78511 -0.00000 0.00000 -0.00000 0.00000 1.78511 A5 1.91530 0.00000 0.00000 -0.00000 -0.00000 1.91530 A6 2.11135 -0.00000 -0.00000 -0.00000 -0.00000 2.11135 A7 2.25599 -0.00000 0.00000 0.00000 0.00000 2.25599 A8 1.95899 0.00000 -0.00000 0.00000 -0.00000 1.95899 A9 2.01127 -0.00000 -0.00000 0.00000 -0.00000 2.01127 A10 2.15100 -0.00000 -0.00000 0.00000 -0.00000 2.15100 A11 2.12089 0.00000 0.00000 -0.00000 0.00000 2.12089 A12 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92579 A13 2.21563 0.00000 0.00000 0.00000 0.00000 2.21563 A14 2.14177 -0.00000 -0.00000 -0.00000 -0.00000 2.14177 A15 1.96121 -0.00000 0.00000 -0.00000 0.00000 1.96121 A16 1.87759 0.00000 0.00000 -0.00000 0.00000 1.87759 A17 1.90844 0.00000 -0.00000 -0.00000 -0.00000 1.90844 A18 1.92025 0.00000 0.00000 0.00000 0.00000 1.92025 A19 1.88301 -0.00000 -0.00000 -0.00000 -0.00000 1.88301 A20 1.91322 -0.00000 -0.00000 0.00000 -0.00000 1.91322 A21 1.83668 -0.00000 -0.00000 -0.00000 -0.00000 1.83668 A22 1.95111 0.00000 0.00000 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0.00000 0.00000 0.07438 D59 3.14136 0.00000 -0.00000 -0.00000 -0.00000 3.14136 D60 -0.05974 -0.00000 -0.00000 -0.00000 -0.00000 -0.05974 D61 0.06246 0.00000 -0.00000 -0.00000 -0.00000 0.06246 D62 -3.13864 -0.00000 -0.00000 -0.00000 -0.00000 -3.13865 D63 -3.11027 0.00000 0.00000 0.00000 0.00000 -3.11027 D64 0.09458 0.00000 0.00000 0.00000 0.00000 0.09459 D65 0.09164 0.00000 0.00000 0.00000 0.00000 0.09164 D66 -2.98669 0.00000 0.00000 0.00000 0.00000 -2.98669 D67 -0.04002 -0.00000 -0.00000 0.00000 -0.00000 -0.04002 D68 3.03529 -0.00000 -0.00000 0.00000 -0.00000 3.03529 D69 3.05567 -0.00000 0.00000 0.00000 0.00000 3.05567 D70 -0.04259 -0.00000 0.00000 -0.00000 0.00000 -0.04259 D71 0.07943 0.00000 -0.00000 0.00000 -0.00000 0.07943 D72 -3.11918 0.00000 -0.00000 0.00000 -0.00000 -3.11919 D73 -3.07156 0.00000 0.00000 0.00000 0.00000 -3.07156 D74 0.01301 0.00000 -0.00000 0.00000 -0.00000 0.01300 D75 0.00590 -0.00000 0.00000 -0.00000 0.00000 0.00590 D76 3.13674 -0.00000 -0.00000 -0.00000 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-0.00463 D95 -0.00102 -0.00000 -0.00000 -0.00000 -0.00000 -0.00102 D96 3.14135 -0.00000 0.00000 -0.00000 0.00000 3.14135 D97 3.13867 -0.00000 -0.00000 0.00000 -0.00000 3.13866 D98 -0.00215 -0.00000 -0.00000 0.00000 -0.00000 -0.00215 D99 0.00130 -0.00000 0.00000 -0.00000 0.00000 0.00130 D100 -3.14099 -0.00000 0.00000 0.00000 0.00000 -3.14099 D101 -3.14107 -0.00000 -0.00000 -0.00000 -0.00000 -3.14107 D102 -0.00018 -0.00000 -0.00000 0.00000 -0.00000 -0.00018 D103 0.00045 0.00000 0.00000 0.00000 0.00000 0.00045 D104 3.14091 -0.00000 0.00000 -0.00000 0.00000 3.14091 D105 -3.14044 0.00000 0.00000 -0.00000 0.00000 -3.14044 D106 0.00003 -0.00000 0.00000 -0.00000 0.00000 0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000213 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.037864D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188314 5.347829 7.722858 2 9 0 -0.344097 7.422898 1.453286 3 9 0 2.950007 10.166725 4.809991 4 8 0 2.719529 5.927454 5.037975 5 1 0 1.771469 5.742804 4.994543 6 7 0 5.179232 6.080581 1.628698 7 7 0 4.919256 8.144669 2.520670 8 7 0 4.750544 7.192486 3.465948 9 7 0 1.879735 7.719598 8.749509 10 7 0 -0.096609 9.160463 15.950378 11 6 0 5.173793 7.427120 1.441486 12 6 0 4.904921 5.972070 2.915321 13 6 0 4.413376 7.545210 4.822135 14 6 0 2.912830 7.320034 5.134175 15 6 0 2.012011 8.104087 4.118704 16 6 0 1.196085 7.402877 3.224930 17 6 0 0.435480 8.112357 2.306441 18 6 0 0.408435 9.509763 2.296065 19 6 0 1.248401 10.183502 3.158239 20 6 0 2.047285 9.496758 4.029117 21 6 0 2.560828 7.839703 6.471363 22 6 0 2.201598 7.117191 7.595873 23 6 0 1.753343 5.496161 9.349036 24 6 0 1.635893 6.839037 9.731222 25 6 0 1.266571 7.314691 11.074062 26 6 0 1.078571 6.427623 12.143046 27 6 0 0.727819 6.898029 13.398746 28 6 0 0.560138 8.274456 13.603995 29 6 0 0.748119 9.170789 12.542200 30 6 0 1.098278 8.689876 11.291064 31 6 0 0.198000 8.763485 14.898064 32 1 0 5.368842 7.893631 0.485288 33 1 0 4.809620 5.058641 3.484117 34 1 0 1.179778 6.320357 3.182980 35 1 0 -0.313676 10.013211 1.654322 36 1 0 2.573270 8.916985 6.600304 37 1 0 1.594807 4.613722 9.953842 38 1 0 1.209345 5.359454 12.007192 39 1 0 0.584633 6.206683 14.221899 40 1 0 0.618354 10.235445 12.703562 41 1 0 1.245154 9.375150 10.463890 42 1 0 4.669886 8.593170 4.962549 43 1 0 4.995832 6.929223 5.511918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072945 0.000000 3 F 5.682141 5.444922 0.000000 4 O 2.797633 4.946934 4.251649 0.000000 5 H 2.788094 4.454081 4.581930 0.966850 0.000000 6 N 6.827980 5.686805 5.637964 4.206752 4.801651 7 N 6.507160 5.418778 3.634232 4.011443 4.668787 8 N 5.299912 5.482634 3.727530 2.862970 3.648708 9 N 2.602791 7.633369 4.759591 4.206248 4.244904 10 N 9.351425 14.602947 11.593216 11.724484 11.627572 11 C 7.258938 5.517905 4.878267 4.605122 5.199706 12 C 5.557162 5.638674 5.000659 3.046898 3.767526 13 C 4.265393 5.830751 3.002322 2.352199 3.202821 14 C 3.334036 4.916004 2.865331 1.409220 1.951885 15 C 4.540701 3.622115 2.369006 2.466450 2.529943 16 C 5.043719 2.347612 3.636965 2.790142 2.493680 17 C 6.328713 1.345722 4.100126 4.177555 3.824335 18 C 7.066806 2.373096 3.634695 5.068744 4.830075 19 C 6.715871 3.614395 2.371504 4.879711 4.833779 20 C 5.556728 4.080993 1.368768 3.769568 3.885909 21 C 2.813262 5.813210 2.885593 2.395096 2.683481 22 C 1.773963 6.656229 4.197726 2.868200 2.973360 23 C 1.689869 8.393714 6.621865 4.439006 4.361510 24 C 2.561718 8.531441 6.084318 4.902226 4.863768 25 C 3.993585 9.755269 7.085664 6.361592 6.299706 26 C 4.683540 10.829844 8.441377 7.309237 7.214581 27 C 6.062332 12.004937 9.454587 8.649360 8.547186 28 C 6.767856 12.214029 9.307345 9.140464 9.055344 29 C 6.317851 11.278833 8.101066 8.409463 8.352572 30 C 5.008947 10.023350 6.900310 7.025706 6.984597 31 C 8.192169 13.522318 10.550443 10.565157 10.472824 32 H 8.305377 5.813457 5.451676 5.622426 6.156341 33 H 4.992174 6.022855 5.595410 2.745503 3.461188 34 H 4.751152 2.555315 4.536014 2.442583 1.991338 35 H 8.053128 2.598281 4.542404 6.110880 5.808725 36 H 3.761275 6.102058 2.215627 3.376323 3.646474 37 H 2.422489 9.160255 7.689708 5.211203 5.089271 38 H 4.394773 10.865353 8.828332 7.153549 7.045579 39 H 6.748849 12.859984 10.481457 9.432932 9.314927 40 H 7.152690 11.636384 8.231026 9.040739 8.996804 41 H 4.962068 9.355639 5.958161 6.595524 6.586706 42 H 4.930491 6.230930 2.336094 3.303880 4.065271 43 H 3.907841 6.725404 3.893523 2.531742 3.474447 6 7 8 9 10 6 N 0.000000 7 N 2.263551 0.000000 8 N 2.189885 1.352283 0.000000 9 N 8.017419 6.943905 6.036175 0.000000 10 N 15.570187 14.371772 13.536204 7.604903 0.000000 11 C 1.359502 1.320721 2.081500 8.021444 15.533499 12 C 1.320008 2.208199 1.347753 6.800247 14.321099 13 C 3.595791 2.431462 1.441298 4.676966 12.115561 14 C 4.354445 3.396495 2.485245 3.781214 11.376913 15 C 4.508436 3.317746 2.959167 4.648621 12.064441 16 C 4.490199 3.861120 3.568829 5.575721 12.911128 17 C 5.204866 4.489007 4.561842 6.614625 13.694476 18 C 5.913135 4.718202 5.058884 6.856847 13.668115 19 C 5.884292 4.247177 4.615828 6.142614 12.903275 20 C 5.219326 3.514509 3.596448 5.046630 12.117172 21 C 5.779442 4.611200 3.774422 2.380811 9.932679 22 C 6.748929 5.847997 4.853769 1.340659 8.902498 23 C 8.466516 7.978984 6.816998 2.306314 7.773491 24 C 8.875890 8.029771 7.005687 1.341122 6.860647 25 C 10.297905 9.337638 8.368775 2.437922 5.389211 26 C 11.291031 10.501868 9.453064 3.718488 4.831692 27 C 12.610208 11.724113 10.720518 4.859763 3.508435 28 C 13.021400 11.910452 11.023165 5.061150 2.592651 29 C 12.177384 10.903320 10.114912 4.215568 3.511317 30 C 10.808512 9.582115 8.764340 2.830480 4.833055 31 C 14.425211 13.261715 12.405118 6.459308 1.162649 32 H 2.151857 2.099506 3.123817 8.972263 16.451293 33 H 2.150246 3.234783 2.134740 6.587053 14.010842 34 H 4.297547 4.213130 3.686604 5.782220 13.141607 35 H 6.755610 5.623663 6.073286 7.772605 14.323112 36 H 6.289125 4.769019 4.187912 2.556131 9.726841 37 H 9.181928 8.875337 7.661689 3.343363 7.713119 38 H 11.135222 10.560065 9.426184 4.078260 5.630445 39 H 13.405781 12.627887 11.576576 5.823509 3.489492 40 H 12.677426 11.249907 10.567313 4.853360 3.494077 41 H 10.217229 8.837865 8.125452 2.466302 5.652254 42 H 4.205603 2.495218 2.051398 4.784259 11.990567 43 H 3.979099 3.229666 2.077370 4.562537 11.826785 11 12 13 14 15 11 C 0.000000 12 C 2.088457 0.000000 13 C 3.467127 2.520382 0.000000 14 C 4.331209 3.272423 1.549100 0.000000 15 C 4.197934 3.789797 2.563925 1.567608 0.000000 16 C 4.359292 3.987297 3.594758 2.568909 1.398665 17 C 4.865111 4.992742 4.740678 3.842020 2.402044 18 C 5.270327 5.754749 5.126407 4.372845 2.805244 19 C 5.094466 5.582590 4.443670 3.856695 2.414449 20 C 4.555688 4.672264 3.167934 2.590067 1.395996 21 C 5.683087 4.650619 2.497721 1.477170 2.430247 22 C 6.841526 5.525109 3.573344 2.570399 3.619476 23 C 8.829351 7.179946 5.636241 4.736663 5.850176 24 C 9.032293 7.608856 5.684385 4.795287 5.765603 25 C 10.395458 9.033564 7.003007 6.163802 7.039590 26 C 11.501879 9.999970 8.121924 7.299669 8.250570 27 C 12.768035 11.322888 9.357373 8.558943 9.445788 28 C 13.035737 11.765453 9.617708 8.842168 9.597276 29 C 12.076955 10.963011 8.699197 7.936631 8.584321 30 C 10.733991 9.593231 7.358476 6.563257 7.254020 31 C 14.409160 13.173201 10.989901 10.236571 10.950801 32 H 1.081662 3.132520 4.454498 5.288966 4.951193 33 H 3.148755 1.080261 2.851372 3.381479 4.183785 34 H 4.495540 3.750951 3.826650 2.794635 2.179423 35 H 6.070048 6.719725 6.202507 5.456457 3.889313 36 H 5.966224 5.261960 2.903385 2.194330 2.670983 37 H 9.653215 7.895742 6.547700 5.682473 6.812161 38 H 11.472848 9.833346 8.165071 7.347387 8.390800 39 H 13.634105 12.106141 10.237504 9.447052 10.378444 40 H 12.468885 11.504812 9.151855 8.429701 8.954594 41 H 10.031590 9.052941 6.724263 5.950672 6.516521 42 H 3.743191 3.334149 1.087995 2.176597 2.831179 43 H 4.104631 2.768885 1.092930 2.152747 3.496361 16 17 18 19 20 16 C 0.000000 17 C 1.387625 0.000000 18 C 2.433546 1.397706 0.000000 19 C 2.781917 2.382445 1.379424 0.000000 20 C 2.399083 2.735342 2.385260 1.366844 0.000000 21 C 3.548615 4.683804 4.985480 4.265285 2.995684 22 C 4.494198 5.664593 6.085047 5.477540 4.290443 23 C 6.438228 7.627541 8.225702 7.781524 6.662786 24 C 6.545471 7.628218 7.995060 7.385101 6.304501 25 C 7.849944 8.842972 9.088892 8.419659 7.416345 26 C 8.972052 10.000534 10.339811 9.739724 8.728908 27 C 10.197092 11.162405 11.410201 10.767235 9.812458 28 C 10.434993 11.299405 11.376215 10.641052 9.766469 29 C 9.494089 10.295086 10.257367 9.451699 8.617812 30 C 8.168749 9.027529 9.058593 8.270206 7.368008 31 C 11.794469 12.610683 12.625830 11.871954 11.049505 32 H 5.015813 5.263316 5.522357 5.419059 5.114829 33 H 4.315119 5.463076 6.371371 6.249214 5.255892 34 H 1.083455 2.129217 3.399102 3.863834 3.399712 35 H 3.400005 2.144701 1.089376 2.175052 3.388290 36 H 3.947444 4.863623 4.854314 3.899635 2.687713 37 H 7.294973 8.489242 9.166256 8.793332 7.690978 38 H 9.016866 10.113452 10.591152 10.078538 9.026024 39 H 11.078723 12.067808 12.376062 11.775410 10.810031 40 H 9.909676 10.613250 10.434878 9.566235 8.822330 41 H 7.502987 8.294226 8.211673 7.350237 6.485716 42 H 4.062439 5.021582 5.109818 4.182254 2.926739 43 H 4.460128 5.698395 6.168071 5.493030 4.181491 21 22 23 24 25 21 C 0.000000 22 C 1.384049 0.000000 23 C 3.798055 2.429455 0.000000 24 C 3.533203 2.226457 1.401135 0.000000 25 C 4.809946 3.607087 2.553373 1.471687 0.000000 26 C 6.029846 4.734287 3.021495 2.509335 1.401771 27 C 7.227400 5.991110 4.406483 3.778731 2.422400 28 C 7.420661 6.334918 5.219899 4.268026 2.796562 29 C 6.474007 5.549416 4.970882 3.758564 2.422668 30 C 5.107971 4.164743 3.794786 2.479463 1.402336 31 C 8.800319 7.748979 6.624667 5.698007 4.226564 32 H 6.612181 7.822705 9.868421 10.026684 11.370397 33 H 4.659936 5.286392 6.627935 7.229708 8.674688 34 H 3.876748 4.599205 6.247281 6.584569 7.953956 35 H 6.015879 7.072168 9.158872 8.894522 9.925255 36 H 1.085042 2.090109 4.464285 3.872879 4.928419 37 H 4.844359 3.492216 1.081491 2.236801 2.942426 38 H 6.214784 4.851179 2.716692 2.747935 2.167247 39 H 8.163511 6.880976 5.061178 4.655233 3.406113 40 H 6.953639 6.190207 5.916238 4.626638 3.406796 41 H 4.475362 3.773418 4.067888 2.668585 2.149013 42 H 2.700436 3.899404 6.110561 5.917968 7.111093 43 H 2.771056 3.490837 5.224067 5.394428 6.707713 26 27 28 29 30 26 C 0.000000 27 C 1.386035 0.000000 28 C 2.411211 1.401711 0.000000 29 C 2.791680 2.428892 1.402197 0.000000 30 C 2.417447 2.791108 2.410772 1.385363 0.000000 31 C 3.717766 2.451242 1.430002 2.453287 3.718383 32 H 12.508354 13.758188 13.977451 12.975028 11.646309 33 H 9.527427 10.878617 11.437285 10.744972 9.375944 34 H 8.961280 10.242063 10.620735 9.793176 8.447620 35 H 11.171756 12.195105 12.107085 10.971918 9.829121 36 H 6.257238 7.328076 7.315547 6.221071 4.922439 37 H 2.889525 4.223399 5.272109 5.308798 4.318535 38 H 1.084686 2.129673 3.386516 3.876240 3.408356 39 H 2.148120 1.084455 2.158262 3.410871 3.875549 40 H 3.876272 3.410808 2.158622 1.084606 2.148083 41 H 3.396355 3.875196 3.397210 2.146668 1.084153 42 H 8.315448 9.464820 9.574247 8.553655 7.267450 43 H 7.718056 8.967662 9.325596 8.514256 7.189530 31 32 33 34 35 31 C 0.000000 32 H 15.336961 0.000000 33 H 12.855780 4.164478 0.000000 34 H 12.007329 5.225034 3.854654 0.000000 35 H 13.312413 6.176590 7.358266 4.266658 0.000000 36 H 8.632398 6.801169 5.440468 4.512471 5.830858 37 H 6.604312 10.707692 7.238115 6.994957 10.083592 38 H 4.579016 12.509106 9.257174 8.876425 11.452465 39 H 2.672812 14.643392 11.596054 11.055535 13.162091 40 H 2.675669 13.316811 11.373837 10.309442 11.090707 41 H 4.597017 10.898266 8.947339 7.896055 8.969145 42 H 10.896845 4.585167 3.833820 4.529172 6.147908 43 H 10.699693 5.131884 2.765091 4.511866 7.251407 36 37 38 39 40 36 H 0.000000 37 H 5.542714 0.000000 38 H 6.614435 2.218320 0.000000 39 H 8.330014 4.666293 2.452140 0.000000 40 H 6.542919 6.333893 4.960796 4.305510 0.000000 41 H 4.111095 4.801417 4.302194 4.959648 2.479742 42 H 2.680093 7.085558 8.488772 10.398086 8.890178 43 H 3.317316 6.054685 7.680510 9.790021 9.045063 41 42 43 41 H 0.000000 42 H 6.527253 0.000000 43 H 6.676239 1.782348 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): 0.3150512 0.0583377 0.0552083 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 2801.3844603556 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-83015.chk" B after Tr= -0.000049 0.000028 -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= 37192323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 35. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 2909 2723. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 35. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2909 2723. Error on total polarization charges = 0.00821 SCF Done: E(RAPF) = -1753.54017657 A.U. after 5 cycles NFock= 5 Conv=0.88D-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 0.000000467 -0.000000005 -0.000000019 2 9 -0.000001101 -0.000000421 0.000000549 3 9 -0.000000771 0.000000029 -0.000000253 4 8 -0.000000151 0.000000026 -0.000000074 5 1 -0.000000202 -0.000000102 0.000000135 6 7 -0.000000907 0.000000230 -0.000000624 7 7 -0.000000991 0.000000179 -0.000000557 8 7 -0.000000664 0.000000271 -0.000000550 9 7 0.000000361 0.000000122 0.000000059 10 7 0.000001687 -0.000000057 0.000000430 11 6 -0.000001119 0.000000273 -0.000000611 12 6 -0.000000636 0.000000272 -0.000000488 13 6 -0.000000431 0.000000224 -0.000000515 14 6 -0.000000300 0.000000074 -0.000000239 15 6 -0.000000728 -0.000000025 -0.000000058 16 6 -0.000000729 -0.000000188 0.000000234 17 6 -0.000000980 -0.000000247 0.000000366 18 6 -0.000001104 -0.000000170 0.000000422 19 6 -0.000001159 -0.000000653 0.000000070 20 6 -0.000000893 0.000000042 -0.000000062 21 6 -0.000000084 0.000000059 -0.000000200 22 6 0.000000180 -0.000000029 0.000000047 23 6 0.000000753 -0.000000011 0.000000201 24 6 0.000000666 -0.000000080 0.000000207 25 6 0.000000898 0.000000004 0.000000194 26 6 0.000001222 -0.000000015 0.000000270 27 6 0.000001430 -0.000000033 0.000000307 28 6 0.000001306 -0.000000035 0.000000325 29 6 0.000000986 -0.000000027 0.000000251 30 6 0.000000785 -0.000000014 0.000000186 31 6 0.000001508 -0.000000035 0.000000411 32 1 -0.000001373 0.000000236 -0.000000680 33 1 -0.000000399 0.000000229 -0.000000485 34 1 -0.000000616 -0.000000209 0.000000234 35 1 -0.000001368 -0.000000468 0.000000487 36 1 -0.000000232 0.000000092 -0.000000101 37 1 0.000000996 -0.000000024 0.000000211 38 1 0.000001336 -0.000000007 0.000000248 39 1 0.000001688 -0.000000022 0.000000368 40 1 0.000000879 -0.000000035 0.000000259 41 1 0.000000524 -0.000000017 0.000000135 42 1 -0.000000533 0.000000260 -0.000000537 43 1 -0.000000199 0.000000306 -0.000000552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001688 RMS 0.000000585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000303 RMS 0.000000039 Search for a local minimum. Step number 92 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 92 DE= -3.00D-11 DEPred=-2.04D-11 R= 1.47D+00 Trust test= 1.47D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 ITU= -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 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 --- 0.00063 0.00331 0.00481 0.00552 0.00843 Eigenvalues --- 0.01193 0.01503 0.01531 0.01708 0.01786 Eigenvalues --- 0.01818 0.01865 0.01933 0.02025 0.02064 Eigenvalues --- 0.02064 0.02099 0.02127 0.02132 0.02169 Eigenvalues --- 0.02171 0.02178 0.02201 0.02208 0.02244 Eigenvalues --- 0.02298 0.02342 0.02462 0.02480 0.02495 Eigenvalues --- 0.02530 0.03948 0.04557 0.04879 0.05497 Eigenvalues --- 0.05801 0.06280 0.06526 0.07188 0.07352 Eigenvalues --- 0.07723 0.08346 0.09456 0.11912 0.12697 Eigenvalues --- 0.15003 0.15687 0.15857 0.15933 0.15961 Eigenvalues --- 0.15994 0.16004 0.16006 0.16027 0.16071 Eigenvalues --- 0.16184 0.16645 0.18787 0.20764 0.22033 Eigenvalues --- 0.22677 0.22942 0.23035 0.23354 0.23718 Eigenvalues --- 0.23912 0.24267 0.24418 0.24752 0.24976 Eigenvalues --- 0.25039 0.25141 0.25457 0.25826 0.26018 Eigenvalues --- 0.27392 0.28346 0.31677 0.33151 0.34318 Eigenvalues --- 0.34448 0.34657 0.34971 0.35219 0.35326 Eigenvalues --- 0.35357 0.35385 0.35444 0.35538 0.35739 Eigenvalues --- 0.35835 0.35926 0.36311 0.37140 0.39818 Eigenvalues --- 0.40431 0.40832 0.41398 0.41740 0.42381 Eigenvalues --- 0.43121 0.44046 0.44822 0.45561 0.45749 Eigenvalues --- 0.46161 0.46526 0.46788 0.47115 0.48547 Eigenvalues --- 0.49443 0.50017 0.51534 0.51974 0.52225 Eigenvalues --- 0.53309 0.54207 0.54632 0.56003 0.57059 Eigenvalues --- 0.59859 0.66234 1.26344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-1.13119782D-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: 0.74751 0.25249 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000899 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35230 0.00000 -0.00000 0.00000 0.00000 3.35230 R2 3.19339 0.00000 -0.00000 0.00000 0.00000 3.19339 R3 2.54305 -0.00000 0.00000 -0.00000 -0.00000 2.54304 R4 2.58660 -0.00000 -0.00000 -0.00000 -0.00000 2.58660 R5 1.82708 0.00000 0.00000 0.00000 0.00000 1.82708 R6 2.66304 0.00000 -0.00000 0.00000 0.00000 2.66304 R7 2.56909 0.00000 -0.00000 0.00000 0.00000 2.56909 R8 2.49445 0.00000 0.00000 -0.00000 0.00000 2.49445 R9 2.55544 -0.00000 -0.00000 -0.00000 -0.00000 2.55544 R10 2.49580 -0.00000 0.00000 -0.00000 -0.00000 2.49580 R11 2.54688 -0.00000 -0.00000 -0.00000 -0.00000 2.54688 R12 2.72366 -0.00000 0.00000 -0.00000 -0.00000 2.72366 R13 2.53348 0.00000 0.00000 -0.00000 -0.00000 2.53348 R14 2.53435 0.00000 -0.00000 0.00000 0.00000 2.53435 R15 2.19709 -0.00000 -0.00000 0.00000 0.00000 2.19709 R16 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 R17 2.04140 0.00000 0.00000 0.00000 0.00000 2.04140 R18 2.92738 -0.00000 0.00000 -0.00000 -0.00000 2.92738 R19 2.05601 -0.00000 0.00000 -0.00000 -0.00000 2.05601 R20 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R21 2.96235 0.00000 0.00000 0.00000 0.00000 2.96235 R22 2.79145 0.00000 -0.00000 0.00000 -0.00000 2.79145 R23 2.64309 -0.00000 -0.00000 -0.00000 -0.00000 2.64309 R24 2.63805 -0.00000 -0.00000 -0.00000 -0.00000 2.63805 R25 2.62223 -0.00000 0.00000 -0.00000 -0.00000 2.62223 R26 2.04743 -0.00000 0.00000 -0.00000 -0.00000 2.04743 R27 2.64128 -0.00000 -0.00000 -0.00000 -0.00000 2.64128 R28 2.60673 -0.00000 0.00000 -0.00000 -0.00000 2.60673 R29 2.05862 -0.00000 -0.00000 -0.00000 -0.00000 2.05862 R30 2.58296 -0.00000 0.00000 -0.00000 -0.00000 2.58296 R31 2.61547 0.00000 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0.07438 D59 3.14136 0.00000 0.00000 -0.00000 -0.00000 3.14136 D60 -0.05974 -0.00000 0.00000 -0.00000 -0.00000 -0.05975 D61 0.06246 0.00000 0.00000 0.00000 0.00000 0.06246 D62 -3.13865 -0.00000 0.00000 -0.00000 -0.00000 -3.13865 D63 -3.11027 -0.00000 -0.00000 0.00000 0.00000 -3.11027 D64 0.09459 -0.00000 -0.00000 0.00000 0.00000 0.09459 D65 0.09164 0.00000 -0.00000 0.00000 0.00000 0.09164 D66 -2.98669 0.00000 -0.00000 0.00000 0.00000 -2.98669 D67 -0.04002 -0.00000 0.00000 -0.00000 -0.00000 -0.04002 D68 3.03529 -0.00000 0.00000 -0.00000 -0.00000 3.03529 D69 3.05567 -0.00000 -0.00000 -0.00000 -0.00000 3.05567 D70 -0.04259 0.00000 -0.00000 -0.00000 -0.00000 -0.04259 D71 0.07943 -0.00000 0.00000 0.00000 0.00000 0.07943 D72 -3.11919 0.00000 0.00000 0.00000 0.00000 -3.11918 D73 -3.07156 -0.00000 -0.00000 0.00000 0.00000 -3.07156 D74 0.01300 -0.00000 0.00000 0.00000 0.00000 0.01301 D75 0.00590 0.00000 -0.00000 -0.00000 -0.00000 0.00590 D76 3.13674 -0.00000 0.00000 -0.00000 0.00000 3.13674 D77 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-0.00102 0.00000 0.00000 -0.00000 0.00000 -0.00102 D96 3.14135 0.00000 -0.00000 -0.00000 -0.00000 3.14135 D97 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D98 -0.00215 0.00000 0.00000 -0.00000 0.00000 -0.00215 D99 0.00130 0.00000 -0.00000 -0.00000 -0.00000 0.00130 D100 -3.14099 0.00000 -0.00000 -0.00000 -0.00000 -3.14099 D101 -3.14107 0.00000 0.00000 -0.00000 0.00000 -3.14107 D102 -0.00018 0.00000 0.00000 -0.00000 0.00000 -0.00018 D103 0.00045 -0.00000 -0.00000 0.00000 -0.00000 0.00045 D104 3.14091 -0.00000 -0.00000 -0.00000 -0.00000 3.14091 D105 -3.14044 -0.00000 -0.00000 0.00000 -0.00000 -3.14044 D106 0.00003 0.00000 -0.00000 -0.00000 -0.00000 0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000056 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.394463D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188320 5.347828 7.722859 2 9 0 -0.344101 7.422892 1.453292 3 9 0 2.950006 10.166724 4.809989 4 8 0 2.719535 5.927453 5.037975 5 1 0 1.771475 5.742802 4.994545 6 7 0 5.179232 6.080586 1.628694 7 7 0 4.919254 8.144673 2.520667 8 7 0 4.750546 7.192489 3.465946 9 7 0 1.879737 7.719597 8.749509 10 7 0 -0.096613 9.160467 15.950376 11 6 0 5.173791 7.427125 1.441483 12 6 0 4.904924 5.972073 2.915318 13 6 0 4.413378 7.545212 4.822133 14 6 0 2.912833 7.320034 5.134175 15 6 0 2.012011 8.104085 4.118705 16 6 0 1.196084 7.402874 3.224933 17 6 0 0.435477 8.112352 2.306445 18 6 0 0.408430 9.509758 2.296069 19 6 0 1.248396 10.183498 3.158241 20 6 0 2.047283 9.496756 4.029118 21 6 0 2.560832 7.839702 6.471363 22 6 0 2.201601 7.117190 7.595873 23 6 0 1.753347 5.496159 9.349037 24 6 0 1.635894 6.839036 9.731223 25 6 0 1.266572 7.314691 11.074062 26 6 0 1.078555 6.427622 12.143042 27 6 0 0.727802 6.898029 13.398742 28 6 0 0.560136 8.274458 13.603994 29 6 0 0.748132 9.170790 12.542202 30 6 0 1.098293 8.689877 11.291066 31 6 0 0.197997 8.763488 14.898062 32 1 0 5.368837 7.893637 0.485285 33 1 0 4.809625 5.058644 3.484114 34 1 0 1.179779 6.320354 3.182983 35 1 0 -0.313683 10.013205 1.654327 36 1 0 2.573271 8.916984 6.600304 37 1 0 1.594813 4.613720 9.953843 38 1 0 1.209316 5.359452 12.007186 39 1 0 0.584604 6.206682 14.221893 40 1 0 0.618379 10.235448 12.703565 41 1 0 1.245181 9.375151 10.463894 42 1 0 4.669887 8.593172 4.962547 43 1 0 4.995836 6.929226 5.511916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072943 0.000000 3 F 5.682142 5.444921 0.000000 4 O 2.797634 4.946934 4.251649 0.000000 5 H 2.788093 4.454081 4.581931 0.966850 0.000000 6 N 6.827982 5.686807 5.637962 4.206752 4.801652 7 N 6.507161 5.418779 3.634230 4.011443 4.668787 8 N 5.299914 5.482635 3.727529 2.862970 3.648709 9 N 2.602791 7.633366 4.759593 4.206248 4.244902 10 N 9.351425 14.602940 11.593216 11.724485 11.627571 11 C 7.258939 5.517907 4.878264 4.605122 5.199707 12 C 5.557164 5.638675 5.000658 3.046899 3.767527 13 C 4.265395 5.830751 3.002321 2.352199 3.202821 14 C 3.334037 4.916004 2.865331 1.409220 1.951885 15 C 4.540701 3.622115 2.369006 2.466450 2.529943 16 C 5.043718 2.347612 3.636965 2.790142 2.493680 17 C 6.328712 1.345721 4.100126 4.177555 3.824335 18 C 7.066804 2.373096 3.634695 5.068744 4.830075 19 C 6.715870 3.614394 2.371503 4.879710 4.833778 20 C 5.556728 4.080994 1.368768 3.769568 3.885910 21 C 2.813262 5.813209 2.885594 2.395096 2.683480 22 C 1.773963 6.656227 4.197728 2.868200 2.973358 23 C 1.689869 8.393710 6.621867 4.439007 4.361509 24 C 2.561718 8.531436 6.084319 4.902227 4.863767 25 C 3.993586 9.755264 7.085665 6.361593 6.299705 26 C 4.683540 10.829832 8.441379 7.309238 7.214577 27 C 6.062333 12.004925 9.454588 8.649361 8.547183 28 C 6.767857 12.214023 9.307345 9.140465 9.055342 29 C 6.317851 11.278831 8.101065 8.409464 8.352572 30 C 5.008947 10.023350 6.900310 7.025707 6.984597 31 C 8.192170 13.522311 10.550442 10.565157 10.472822 32 H 8.305379 5.813459 5.451673 5.622426 6.156341 33 H 4.992177 6.022856 5.595410 2.745503 3.461189 34 H 4.751151 2.555315 4.536013 2.442583 1.991338 35 H 8.053126 2.598281 4.542404 6.110880 5.808725 36 H 3.761275 6.102057 2.215628 3.376323 3.646474 37 H 2.422489 9.160251 7.689710 5.211204 5.089270 38 H 4.394774 10.865338 8.828336 7.153550 7.045574 39 H 6.748849 12.859969 10.481459 9.432933 9.314923 40 H 7.152690 11.636386 8.231024 9.040739 8.996805 41 H 4.962068 9.355644 5.958159 6.595524 6.586708 42 H 4.930493 6.230931 2.336093 3.303880 4.065271 43 H 3.907843 6.725404 3.893523 2.531742 3.474447 6 7 8 9 10 6 N 0.000000 7 N 2.263551 0.000000 8 N 2.189885 1.352283 0.000000 9 N 8.017420 6.943905 6.036176 0.000000 10 N 15.570189 14.371772 13.536206 7.604903 0.000000 11 C 1.359502 1.320721 2.081500 8.021445 15.533499 12 C 1.320008 2.208199 1.347753 6.800249 14.321102 13 C 3.595791 2.431462 1.441298 4.676968 12.115562 14 C 4.354445 3.396495 2.485245 3.781214 11.376913 15 C 4.508436 3.317746 2.959168 4.648620 12.064438 16 C 4.490200 3.861121 3.568830 5.575719 12.911123 17 C 5.204867 4.489008 4.561843 6.614622 13.694470 18 C 5.913135 4.718203 5.058885 6.856844 13.668108 19 C 5.884290 4.247176 4.615828 6.142612 12.903270 20 C 5.219325 3.514508 3.596447 5.046629 12.117169 21 C 5.779442 4.611200 3.774422 2.380812 9.932679 22 C 6.748930 5.847997 4.853770 1.340659 8.902498 23 C 8.466518 7.978986 6.817000 2.306314 7.773492 24 C 8.875892 8.029773 7.005689 1.341122 6.860647 25 C 10.297907 9.337640 8.368777 2.437922 5.389211 26 C 11.291036 10.501873 9.453070 3.718489 4.831692 27 C 12.610213 11.724117 10.720523 4.859763 3.508435 28 C 13.021403 11.910452 11.023167 5.061150 2.592651 29 C 12.177383 10.903317 10.114910 4.215568 3.511317 30 C 10.808510 9.582113 8.764338 2.830479 4.833055 31 C 14.425213 13.261715 12.405120 6.459308 1.162649 32 H 2.151857 2.099506 3.123817 8.972263 16.451293 33 H 2.150246 3.234783 2.134740 6.587055 14.010845 34 H 4.297549 4.213132 3.686606 5.782217 13.141603 35 H 6.755611 5.623664 6.073287 7.772602 14.323103 36 H 6.289125 4.769018 4.187912 2.556131 9.726840 37 H 9.181931 8.875339 7.661691 3.343363 7.713120 38 H 11.135231 10.560073 9.426193 4.078261 5.630445 39 H 13.405788 12.627893 11.576583 5.823510 3.489492 40 H 12.677423 11.249902 10.567309 4.853359 3.494077 41 H 10.217225 8.837859 8.125446 2.466300 5.652254 42 H 4.205603 2.495218 2.051398 4.784260 11.990568 43 H 3.979099 3.229666 2.077370 4.562540 11.826788 11 12 13 14 15 11 C 0.000000 12 C 2.088457 0.000000 13 C 3.467127 2.520382 0.000000 14 C 4.331209 3.272423 1.549100 0.000000 15 C 4.197934 3.789797 2.563926 1.567608 0.000000 16 C 4.359293 3.987298 3.594759 2.568909 1.398665 17 C 4.865113 4.992742 4.740679 3.842020 2.402044 18 C 5.270327 5.754749 5.126407 4.372845 2.805244 19 C 5.094465 5.582589 4.443670 3.856694 2.414448 20 C 4.555687 4.672264 3.167934 2.590067 1.395995 21 C 5.683087 4.650620 2.497722 1.477170 2.430247 22 C 6.841527 5.525110 3.573345 2.570400 3.619476 23 C 8.829353 7.179949 5.636243 4.736664 5.850175 24 C 9.032295 7.608859 5.684388 4.795287 5.765602 25 C 10.395459 9.033567 7.003009 6.163802 7.039588 26 C 11.501884 9.999976 8.121931 7.299671 8.250567 27 C 12.768039 11.322894 9.357379 8.558944 9.445785 28 C 13.035738 11.765456 9.617710 8.842168 9.597274 29 C 12.076953 10.963011 8.699195 7.936630 8.584320 30 C 10.733989 9.593229 7.358474 6.563256 7.254019 31 C 14.409161 13.173204 10.989903 10.236571 10.950798 32 H 1.081662 3.132520 4.454498 5.288966 4.951193 33 H 3.148755 1.080261 2.851373 3.381479 4.183785 34 H 4.495542 3.750953 3.826651 2.794635 2.179423 35 H 6.070049 6.719725 6.202507 5.456457 3.889313 36 H 5.966223 5.261960 2.903385 2.194330 2.670983 37 H 9.653217 7.895746 6.547702 5.682474 6.812161 38 H 11.472856 9.833356 8.165081 7.347390 8.390796 39 H 13.634111 12.106149 10.237512 9.447053 10.378440 40 H 12.468880 11.504809 9.151850 8.429700 8.954593 41 H 10.031585 9.052937 6.724256 5.950671 6.516522 42 H 3.743191 3.334149 1.087995 2.176597 2.831180 43 H 4.104631 2.768885 1.092930 2.152747 3.496361 16 17 18 19 20 16 C 0.000000 17 C 1.387625 0.000000 18 C 2.433546 1.397706 0.000000 19 C 2.781916 2.382444 1.379424 0.000000 20 C 2.399083 2.735342 2.385260 1.366844 0.000000 21 C 3.548615 4.683803 4.985479 4.265284 2.995684 22 C 4.494197 5.664591 6.085045 5.477539 4.290442 23 C 6.438226 7.627538 8.225699 7.781522 6.662786 24 C 6.545469 7.628215 7.995057 7.385098 6.304500 25 C 7.849941 8.842968 9.088888 8.419656 7.416344 26 C 8.972046 10.000525 10.339802 9.739718 8.728905 27 C 10.197086 11.162396 11.410192 10.767228 9.812455 28 C 10.434989 11.299399 11.376209 10.641048 9.766467 29 C 9.494087 10.295084 10.257365 9.451697 8.617810 30 C 8.168748 9.027529 9.058592 8.270205 7.368007 31 C 11.794464 12.610677 12.625824 11.871949 11.049502 32 H 5.015814 5.263317 5.522357 5.419058 5.114828 33 H 4.315120 5.463077 6.371372 6.249213 5.255891 34 H 1.083455 2.129217 3.399102 3.863833 3.399712 35 H 3.400005 2.144701 1.089376 2.175051 3.388290 36 H 3.947443 4.863623 4.854314 3.899635 2.687713 37 H 7.294971 8.489239 9.166253 8.793330 7.690978 38 H 9.016858 10.113440 10.591140 10.078531 9.026021 39 H 11.078714 12.067796 12.376050 11.775402 10.810027 40 H 9.909677 10.613251 10.434878 9.566235 8.822329 41 H 7.502990 8.294231 8.211677 7.350239 6.485716 42 H 4.062440 5.021583 5.109819 4.182255 2.926739 43 H 4.460129 5.698395 6.168072 5.493030 4.181491 21 22 23 24 25 21 C 0.000000 22 C 1.384049 0.000000 23 C 3.798056 2.429456 0.000000 24 C 3.533203 2.226457 1.401135 0.000000 25 C 4.809946 3.607087 2.553374 1.471687 0.000000 26 C 6.029847 4.734288 3.021495 2.509335 1.401771 27 C 7.227401 5.991110 4.406484 3.778731 2.422400 28 C 7.420661 6.334918 5.219900 4.268026 2.796562 29 C 6.474006 5.549415 4.970882 3.758564 2.422668 30 C 5.107970 4.164743 3.794787 2.479463 1.402336 31 C 8.800319 7.748979 6.624668 5.698007 4.226564 32 H 6.612181 7.822706 9.868423 10.026685 11.370398 33 H 4.659936 5.286394 6.627939 7.229711 8.674691 34 H 3.876747 4.599203 6.247279 6.584567 7.953952 35 H 6.015878 7.072166 9.158868 8.894518 9.925249 36 H 1.085042 2.090109 4.464286 3.872879 4.928419 37 H 4.844360 3.492217 1.081491 2.236801 2.942427 38 H 6.214787 4.851181 2.716692 2.747935 2.167247 39 H 8.163513 6.880976 5.061178 4.655233 3.406113 40 H 6.953637 6.190206 5.916238 4.626638 3.406796 41 H 4.475360 3.773416 4.067888 2.668584 2.149013 42 H 2.700436 3.899405 6.110563 5.917970 7.111095 43 H 2.771056 3.490839 5.224071 5.394432 6.707717 26 27 28 29 30 26 C 0.000000 27 C 1.386035 0.000000 28 C 2.411211 1.401712 0.000000 29 C 2.791680 2.428892 1.402197 0.000000 30 C 2.417447 2.791108 2.410772 1.385363 0.000000 31 C 3.717766 2.451242 1.430002 2.453288 3.718383 32 H 12.508358 13.758191 13.977452 12.975025 11.646306 33 H 9.527435 10.878624 11.437289 10.744972 9.375944 34 H 8.961273 10.242057 10.620732 9.793175 8.447620 35 H 11.171744 12.195093 12.107077 10.971915 9.829120 36 H 6.257239 7.328076 7.315547 6.221069 4.922437 37 H 2.889525 4.223400 5.272111 5.308800 4.318536 38 H 1.084686 2.129673 3.386516 3.876240 3.408356 39 H 2.148120 1.084455 2.158262 3.410871 3.875549 40 H 3.876273 3.410808 2.158622 1.084606 2.148083 41 H 3.396355 3.875196 3.397210 2.146668 1.084153 42 H 8.315454 9.464826 9.574248 8.553652 7.267447 43 H 7.718066 8.967671 9.325600 8.514254 7.189528 31 32 33 34 35 31 C 0.000000 32 H 15.336961 0.000000 33 H 12.855784 4.164478 0.000000 34 H 12.007326 5.225036 3.854655 0.000000 35 H 13.312404 6.176591 7.358266 4.266658 0.000000 36 H 8.632397 6.801168 5.440469 4.512471 5.830857 37 H 6.604314 10.707694 7.238119 6.994955 10.083589 38 H 4.579016 12.509113 9.257184 8.876416 11.452451 39 H 2.672812 14.643398 11.596063 11.055527 13.162076 40 H 2.675669 13.316806 11.373835 10.309444 11.090707 41 H 4.597017 10.898260 8.947336 7.896058 8.969149 42 H 10.896846 4.585167 3.833820 4.529172 6.147909 43 H 10.699697 5.131884 2.765091 4.511867 7.251408 36 37 38 39 40 36 H 0.000000 37 H 5.542715 0.000000 38 H 6.614437 2.218319 0.000000 39 H 8.330015 4.666294 2.452140 0.000000 40 H 6.542916 6.333895 4.960796 4.305510 0.000000 41 H 4.111091 4.801418 4.302194 4.959648 2.479742 42 H 2.680093 7.085560 8.488783 10.398094 8.890172 43 H 3.317317 6.054688 7.680525 9.790033 9.045058 41 42 43 41 H 0.000000 42 H 6.527245 0.000000 43 H 6.676231 1.782348 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): 0.3150510 0.0583377 0.0552083 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 2801.3844444377 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-83015.chk" B after Tr= 0.000013 -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= 37192323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 35. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3336 227. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 35. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 1737 546. Error on total polarization charges = 0.00821 SCF Done: E(RAPF) = -1753.54017657 A.U. after 5 cycles NFock= 5 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 0.000000448 0.000000032 0.000000053 2 9 -0.000001126 -0.000000457 0.000000514 3 9 -0.000000768 0.000000027 -0.000000231 4 8 -0.000000207 0.000000028 -0.000000082 5 1 -0.000000145 -0.000000089 0.000000128 6 7 -0.000000911 0.000000214 -0.000000584 7 7 -0.000000982 0.000000253 -0.000000585 8 7 -0.000000665 0.000000222 -0.000000560 9 7 0.000000362 0.000000001 0.000000086 10 7 0.000001684 -0.000000055 0.000000440 11 6 -0.000001119 0.000000255 -0.000000613 12 6 -0.000000632 0.000000239 -0.000000522 13 6 -0.000000420 0.000000231 -0.000000443 14 6 -0.000000350 0.000000008 -0.000000155 15 6 -0.000000628 -0.000000045 0.000000036 16 6 -0.000000743 -0.000000237 0.000000198 17 6 -0.000001036 -0.000000377 0.000000340 18 6 -0.000001212 -0.000000309 0.000000295 19 6 -0.000001040 -0.000000194 0.000000190 20 6 -0.000000833 -0.000000061 -0.000000024 21 6 -0.000000130 0.000000049 -0.000000043 22 6 0.000000210 0.000000014 -0.000000028 23 6 0.000000762 0.000000031 0.000000133 24 6 0.000000685 0.000000014 0.000000114 25 6 0.000000900 -0.000000014 0.000000191 26 6 0.000001246 0.000000001 0.000000228 27 6 0.000001443 -0.000000041 0.000000317 28 6 0.000001314 -0.000000038 0.000000291 29 6 0.000000973 -0.000000019 0.000000236 30 6 0.000000770 -0.000000039 0.000000195 31 6 0.000001509 -0.000000037 0.000000407 32 1 -0.000001375 0.000000238 -0.000000675 33 1 -0.000000398 0.000000258 -0.000000497 34 1 -0.000000619 -0.000000217 0.000000240 35 1 -0.000001416 -0.000000433 0.000000435 36 1 -0.000000229 0.000000036 -0.000000119 37 1 0.000001007 0.000000011 0.000000185 38 1 0.000001342 0.000000015 0.000000257 39 1 0.000001697 -0.000000015 0.000000369 40 1 0.000000872 -0.000000053 0.000000258 41 1 0.000000512 -0.000000029 0.000000152 42 1 -0.000000533 0.000000261 -0.000000549 43 1 -0.000000218 0.000000322 -0.000000577 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001697 RMS 0.000000583 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 0.000000014 Search for a local minimum. Step number 93 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 93 DE= 6.37D-12 DEPred=-2.39D-12 R=-2.66D+00 Trust test=-2.66D+00 RLast= 2.82D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 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 --- 0.00064 0.00323 0.00481 0.00551 0.00836 Eigenvalues --- 0.01192 0.01504 0.01531 0.01707 0.01786 Eigenvalues --- 0.01818 0.01878 0.01933 0.02026 0.02064 Eigenvalues --- 0.02064 0.02104 0.02127 0.02132 0.02169 Eigenvalues --- 0.02171 0.02181 0.02201 0.02207 0.02272 Eigenvalues --- 0.02300 0.02341 0.02461 0.02480 0.02496 Eigenvalues --- 0.02531 0.03953 0.04546 0.04879 0.05497 Eigenvalues --- 0.05800 0.06293 0.06524 0.07192 0.07356 Eigenvalues --- 0.07718 0.08345 0.09444 0.11915 0.12703 Eigenvalues --- 0.15017 0.15685 0.15848 0.15929 0.15960 Eigenvalues --- 0.15994 0.16003 0.16006 0.16025 0.16067 Eigenvalues --- 0.16197 0.16681 0.18812 0.20794 0.22033 Eigenvalues --- 0.22681 0.22947 0.23035 0.23342 0.23716 Eigenvalues --- 0.23907 0.24261 0.24406 0.24741 0.24980 Eigenvalues --- 0.25050 0.25133 0.25461 0.25826 0.26011 Eigenvalues --- 0.27392 0.28350 0.31694 0.33149 0.34318 Eigenvalues --- 0.34450 0.34663 0.34972 0.35218 0.35326 Eigenvalues --- 0.35357 0.35387 0.35445 0.35537 0.35730 Eigenvalues --- 0.35832 0.35927 0.36303 0.37129 0.39819 Eigenvalues --- 0.40398 0.40923 0.41473 0.41778 0.42386 Eigenvalues --- 0.43112 0.44042 0.44764 0.45546 0.45737 Eigenvalues --- 0.46203 0.46534 0.46788 0.47128 0.48535 Eigenvalues --- 0.49480 0.50013 0.51574 0.51969 0.52203 Eigenvalues --- 0.53298 0.54202 0.54680 0.56008 0.57064 Eigenvalues --- 0.59847 0.66235 1.26349 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-2.35799226D-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= 6.39410713D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003086 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35230 -0.00000 0.00000 0.00000 0.00000 3.35230 R2 3.19339 -0.00000 0.00000 -0.00000 -0.00000 3.19339 R3 2.54304 0.00000 0.00000 0.00000 0.00000 2.54304 R4 2.58660 -0.00000 0.00000 0.00000 0.00000 2.58660 R5 1.82708 -0.00000 0.00000 -0.00000 -0.00000 1.82708 R6 2.66304 -0.00000 0.00000 0.00000 0.00000 2.66304 R7 2.56909 0.00000 0.00000 0.00000 0.00000 2.56909 R8 2.49445 -0.00000 0.00000 -0.00000 -0.00000 2.49445 R9 2.55544 0.00000 0.00000 0.00000 0.00000 2.55544 R10 2.49580 0.00000 0.00000 -0.00000 -0.00000 2.49580 R11 2.54688 -0.00000 0.00000 0.00000 0.00000 2.54688 R12 2.72366 0.00000 0.00000 -0.00000 -0.00000 2.72366 R13 2.53348 0.00000 0.00000 0.00000 0.00000 2.53348 R14 2.53435 -0.00000 0.00000 -0.00000 -0.00000 2.53435 R15 2.19709 0.00000 0.00000 0.00000 0.00000 2.19709 R16 2.04404 -0.00000 0.00000 -0.00000 -0.00000 2.04404 R17 2.04140 -0.00000 0.00000 -0.00000 -0.00000 2.04140 R18 2.92738 -0.00000 0.00000 0.00000 0.00000 2.92738 R19 2.05601 -0.00000 0.00000 -0.00000 -0.00000 2.05601 R20 2.06534 -0.00000 0.00000 -0.00000 -0.00000 2.06534 R21 2.96235 -0.00000 0.00000 -0.00000 -0.00000 2.96235 R22 2.79145 0.00000 0.00000 0.00000 0.00000 2.79145 R23 2.64309 0.00000 0.00000 0.00000 0.00000 2.64309 R24 2.63805 -0.00000 0.00000 -0.00000 -0.00000 2.63805 R25 2.62223 0.00000 0.00000 0.00000 0.00000 2.62223 R26 2.04743 0.00000 0.00000 -0.00000 -0.00000 2.04743 R27 2.64128 0.00000 0.00000 0.00000 0.00000 2.64128 R28 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R29 2.05862 0.00000 0.00000 0.00000 0.00000 2.05862 R30 2.58296 -0.00000 0.00000 -0.00000 -0.00000 2.58296 R31 2.61547 -0.00000 0.00000 -0.00000 -0.00000 2.61547 R32 2.05043 -0.00000 0.00000 -0.00000 -0.00000 2.05043 R33 2.64776 -0.00000 0.00000 -0.00000 -0.00000 2.64776 R34 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04372 R35 2.78109 -0.00000 0.00000 -0.00000 -0.00000 2.78109 R36 2.64896 -0.00000 0.00000 -0.00000 -0.00000 2.64896 R37 2.65003 -0.00000 0.00000 -0.00000 -0.00000 2.65003 R38 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R39 2.04976 -0.00000 0.00000 0.00000 0.00000 2.04976 R40 2.64885 0.00000 0.00000 0.00000 0.00000 2.64885 R41 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 R42 2.64977 0.00000 0.00000 0.00000 0.00000 2.64977 R43 2.70231 0.00000 0.00000 0.00000 0.00000 2.70231 R44 2.61796 -0.00000 0.00000 0.00000 0.00000 2.61796 R45 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R46 2.04875 -0.00000 0.00000 0.00000 0.00000 2.04875 A1 1.55406 -0.00000 0.00000 -0.00000 -0.00000 1.55406 A2 1.90318 -0.00000 0.00000 -0.00000 -0.00000 1.90318 A3 1.78730 -0.00000 0.00000 -0.00000 -0.00000 1.78730 A4 1.78511 -0.00000 0.00000 -0.00000 -0.00000 1.78511 A5 1.91530 0.00000 0.00000 0.00000 0.00000 1.91530 A6 2.11135 0.00000 0.00000 0.00000 0.00000 2.11135 A7 2.25599 -0.00000 0.00000 -0.00000 -0.00000 2.25599 A8 1.95899 -0.00000 0.00000 -0.00000 -0.00000 1.95899 A9 2.01127 0.00000 0.00000 0.00000 0.00000 2.01127 A10 2.15100 -0.00000 0.00000 -0.00000 -0.00000 2.15100 A11 2.12089 -0.00000 0.00000 0.00000 0.00000 2.12089 A12 1.92579 0.00000 0.00000 0.00000 0.00000 1.92579 A13 2.21563 -0.00000 0.00000 0.00000 0.00000 2.21563 A14 2.14177 -0.00000 0.00000 -0.00000 -0.00000 2.14177 A15 1.96121 -0.00000 0.00000 0.00000 0.00000 1.96121 A16 1.87759 0.00000 0.00000 0.00000 0.00000 1.87759 A17 1.90844 0.00000 0.00000 -0.00000 -0.00000 1.90844 A18 1.92025 0.00000 0.00000 -0.00000 -0.00000 1.92025 A19 1.88301 -0.00000 0.00000 -0.00000 -0.00000 1.88301 A20 1.91322 0.00000 0.00000 0.00000 0.00000 1.91322 A21 1.83668 -0.00000 0.00000 -0.00000 -0.00000 1.83668 A22 1.95111 0.00000 0.00000 -0.00000 -0.00000 1.95111 A23 1.95709 0.00000 0.00000 -0.00000 -0.00000 1.95709 A24 1.93205 -0.00000 0.00000 -0.00000 -0.00000 1.93205 A25 1.94124 -0.00000 0.00000 -0.00000 -0.00000 1.94124 A26 1.84783 -0.00000 0.00000 0.00000 0.00000 1.84783 A27 2.09257 0.00000 0.00000 -0.00000 -0.00000 2.09257 A28 2.12471 -0.00000 0.00000 0.00000 0.00000 2.12471 A29 2.06449 0.00000 0.00000 0.00000 0.00000 2.06449 A30 2.07877 -0.00000 0.00000 0.00000 0.00000 2.07877 A31 2.13463 0.00000 0.00000 -0.00000 -0.00000 2.13463 A32 2.06800 0.00000 0.00000 0.00000 0.00000 2.06800 A33 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 A34 2.09014 0.00000 0.00000 0.00000 0.00000 2.09014 A35 2.12551 -0.00000 0.00000 -0.00000 -0.00000 2.12551 A36 2.06223 -0.00000 0.00000 0.00000 0.00000 2.06223 A37 2.07059 -0.00000 0.00000 -0.00000 -0.00000 2.07059 A38 2.14851 0.00000 0.00000 0.00000 0.00000 2.14851 A39 2.10451 0.00000 0.00000 -0.00000 -0.00000 2.10451 A40 2.05822 -0.00000 0.00000 -0.00000 -0.00000 2.05822 A41 2.09790 0.00000 0.00000 -0.00000 -0.00000 2.09790 A42 2.12628 0.00000 0.00000 0.00000 0.00000 2.12628 A43 2.23152 -0.00000 0.00000 -0.00000 -0.00000 2.23152 A44 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 A45 2.00945 0.00000 0.00000 0.00000 0.00000 2.00945 A46 1.96576 0.00000 0.00000 0.00000 0.00000 1.96576 A47 2.19048 -0.00000 0.00000 -0.00000 -0.00000 2.19048 A48 2.12573 0.00000 0.00000 0.00000 0.00000 2.12573 A49 1.94786 0.00000 0.00000 -0.00000 -0.00000 1.94786 A50 2.09933 -0.00000 0.00000 0.00000 0.00000 2.09933 A51 2.23596 -0.00000 0.00000 -0.00000 -0.00000 2.23596 A52 1.99805 0.00000 0.00000 0.00000 0.00000 1.99805 A53 2.09594 0.00000 0.00000 0.00000 0.00000 2.09594 A54 2.18914 -0.00000 0.00000 -0.00000 -0.00000 2.18914 A55 2.12346 -0.00000 0.00000 -0.00000 -0.00000 2.12346 A56 2.08089 0.00000 0.00000 0.00000 0.00000 2.08089 A57 2.07884 0.00000 0.00000 0.00000 0.00000 2.07884 A58 2.10604 0.00000 0.00000 -0.00000 -0.00000 2.10604 A59 2.10773 -0.00000 0.00000 -0.00000 -0.00000 2.10773 A60 2.06940 -0.00000 0.00000 0.00000 0.00000 2.06940 A61 2.09001 -0.00000 0.00000 -0.00000 -0.00000 2.09001 A62 2.09985 0.00000 0.00000 0.00000 0.00000 2.09986 A63 2.09332 -0.00000 0.00000 -0.00000 -0.00000 2.09332 A64 2.09530 -0.00000 0.00000 0.00000 0.00000 2.09530 A65 2.09279 -0.00000 0.00000 -0.00000 -0.00000 2.09279 A66 2.09509 0.00000 0.00000 -0.00000 -0.00000 2.09509 A67 2.08961 -0.00000 0.00000 -0.00000 -0.00000 2.08961 A68 2.09299 -0.00000 0.00000 0.00000 0.00000 2.09299 A69 2.10059 0.00000 0.00000 0.00000 0.00000 2.10059 A70 2.10656 0.00000 0.00000 -0.00000 -0.00000 2.10656 A71 2.07776 -0.00000 0.00000 0.00000 0.00000 2.07776 A72 2.09887 -0.00000 0.00000 0.00000 0.00000 2.09887 A73 3.14103 -0.00000 0.00000 -0.00000 -0.00000 3.14103 A74 3.14140 0.00000 0.00000 -0.00000 -0.00000 3.14140 D1 -0.00587 -0.00000 0.00000 -0.00000 -0.00000 -0.00587 D2 3.08322 -0.00000 0.00000 -0.00000 -0.00000 3.08322 D3 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00002 D4 3.13368 0.00000 0.00000 -0.00000 -0.00000 3.13367 D5 -2.88767 0.00000 0.00000 -0.00000 -0.00000 -2.88767 D6 -0.78937 -0.00000 0.00000 -0.00000 -0.00000 -0.78937 D7 1.28275 0.00000 0.00000 -0.00000 -0.00000 1.28275 D8 0.00254 -0.00000 0.00000 -0.00000 -0.00000 0.00254 D9 3.13691 0.00000 0.00000 0.00000 0.00000 3.13691 D10 -0.00479 -0.00000 0.00000 0.00000 0.00000 -0.00479 D11 3.13760 -0.00000 0.00000 -0.00000 -0.00000 3.13760 D12 -0.00371 -0.00000 0.00000 0.00000 0.00000 -0.00371 D13 -3.11301 -0.00000 0.00000 -0.00000 -0.00000 -3.11301 D14 0.00070 0.00000 0.00000 -0.00000 -0.00000 0.00070 D15 -3.13381 -0.00000 0.00000 -0.00000 -0.00000 -3.13381 D16 0.00565 0.00000 0.00000 -0.00000 -0.00000 0.00565 D17 -3.13670 0.00000 0.00000 0.00000 0.00000 -3.13670 D18 3.11148 0.00000 0.00000 0.00000 0.00000 3.11148 D19 -0.03087 0.00000 0.00000 0.00000 0.00000 -0.03087 D20 1.78451 0.00000 0.00000 0.00000 0.00000 1.78451 D21 -0.33169 0.00000 0.00000 0.00000 0.00000 -0.33169 D22 -2.40829 -0.00000 0.00000 -0.00000 -0.00000 -2.40829 D23 -1.31783 0.00000 0.00000 -0.00000 -0.00000 -1.31783 D24 2.84917 0.00000 0.00000 -0.00000 -0.00000 2.84917 D25 0.77256 -0.00000 0.00000 -0.00000 -0.00000 0.77256 D26 0.01029 0.00000 0.00000 0.00000 0.00000 0.01030 D27 -3.08101 0.00000 0.00000 0.00000 0.00000 -3.08101 D28 -0.01048 -0.00000 0.00000 -0.00000 -0.00000 -0.01049 D29 3.14124 -0.00000 0.00000 0.00000 0.00000 3.14124 D30 1.13830 -0.00000 0.00000 -0.00000 -0.00000 1.13830 D31 -0.97254 -0.00000 0.00000 -0.00000 -0.00000 -0.97254 D32 -3.02177 -0.00000 0.00000 -0.00000 -0.00000 -3.02178 D33 -3.05331 -0.00000 0.00000 -0.00000 -0.00000 -3.05331 D34 1.11904 -0.00000 0.00000 -0.00000 -0.00000 1.11904 D35 -0.93020 0.00000 0.00000 -0.00000 -0.00000 -0.93020 D36 -0.96681 -0.00000 0.00000 -0.00000 -0.00000 -0.96681 D37 -3.07764 -0.00000 0.00000 -0.00000 -0.00000 -3.07764 D38 1.15631 0.00000 0.00000 -0.00000 -0.00000 1.15630 D39 -0.04753 0.00000 0.00000 -0.00000 -0.00000 -0.04753 D40 -3.13099 0.00000 0.00000 -0.00000 -0.00000 -3.13099 D41 1.99401 0.00000 0.00000 -0.00000 -0.00000 1.99401 D42 -1.08944 0.00000 0.00000 -0.00000 -0.00000 -1.08944 D43 -2.18343 -0.00000 0.00000 -0.00000 -0.00000 -2.18343 D44 1.01629 -0.00000 0.00000 -0.00000 -0.00000 1.01629 D45 0.10671 0.00000 0.00000 0.00000 0.00000 0.10671 D46 -3.02533 0.00000 0.00000 0.00000 0.00000 -3.02533 D47 -1.94464 0.00000 0.00000 0.00001 0.00001 -1.94464 D48 1.20650 0.00000 0.00000 0.00000 0.00000 1.20651 D49 2.23879 0.00000 0.00000 0.00001 0.00001 2.23879 D50 -0.89325 0.00000 0.00000 0.00000 0.00000 -0.89325 D51 -3.10837 0.00000 0.00000 0.00000 0.00000 -3.10837 D52 -0.03198 0.00000 0.00000 0.00000 0.00000 -0.03198 D53 -0.02292 0.00000 0.00000 -0.00000 -0.00000 -0.02292 D54 3.05347 0.00000 0.00000 0.00000 0.00000 3.05347 D55 0.05954 -0.00000 0.00000 -0.00000 -0.00000 0.05954 D56 -3.12445 -0.00000 0.00000 -0.00000 -0.00000 -3.12445 D57 -3.02482 -0.00000 0.00000 -0.00000 -0.00000 -3.02482 D58 0.07438 -0.00000 0.00000 -0.00000 -0.00000 0.07438 D59 3.14136 -0.00000 0.00000 0.00000 0.00000 3.14136 D60 -0.05975 0.00000 0.00000 0.00000 0.00000 -0.05974 D61 0.06246 -0.00000 0.00000 -0.00000 -0.00000 0.06246 D62 -3.13865 0.00000 0.00000 0.00000 0.00000 -3.13865 D63 -3.11027 -0.00000 0.00000 -0.00000 -0.00000 -3.11027 D64 0.09459 0.00000 0.00000 -0.00000 -0.00000 0.09458 D65 0.09164 -0.00000 0.00000 -0.00000 -0.00000 0.09164 D66 -2.98669 -0.00000 0.00000 -0.00000 -0.00000 -2.98669 D67 -0.04002 0.00000 0.00000 0.00000 0.00000 -0.04002 D68 3.03529 -0.00000 0.00000 0.00000 0.00000 3.03529 D69 3.05567 0.00000 0.00000 0.00000 0.00000 3.05567 D70 -0.04259 0.00000 0.00000 0.00000 0.00000 -0.04259 D71 0.07943 0.00000 0.00000 -0.00000 -0.00000 0.07943 D72 -3.11918 0.00000 0.00000 -0.00000 -0.00000 -3.11919 D73 -3.07156 0.00000 0.00000 -0.00000 -0.00000 -3.07156 D74 0.01301 0.00000 0.00000 -0.00000 -0.00000 0.01300 D75 0.00590 -0.00000 0.00000 0.00000 0.00000 0.00590 D76 3.13674 -0.00000 0.00000 -0.00000 -0.00000 3.13674 D77 -3.12698 -0.00000 0.00000 0.00001 0.00001 -3.12697 D78 0.00386 0.00000 0.00000 0.00000 0.00000 0.00386 D79 -3.07757 0.00000 0.00000 0.00005 0.00005 -3.07752 D80 0.06392 0.00000 0.00000 0.00005 0.00005 0.06397 D81 0.07534 0.00000 0.00000 0.00005 0.00005 0.07539 D82 -3.06635 0.00000 0.00000 0.00005 0.00005 -3.06630 D83 -3.13895 -0.00000 0.00000 0.00000 0.00000 -3.13895 D84 0.00829 0.00000 0.00000 0.00000 0.00000 0.00829 D85 0.00274 -0.00000 0.00000 0.00000 0.00000 0.00274 D86 -3.13321 0.00000 0.00000 0.00001 0.00001 -3.13320 D87 3.13923 -0.00000 0.00000 -0.00000 -0.00000 3.13923 D88 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00124 D89 -0.00245 -0.00000 0.00000 -0.00000 -0.00000 -0.00245 D90 3.14026 0.00000 0.00000 -0.00000 -0.00000 3.14026 D91 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00102 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13505 -0.00000 0.00000 -0.00000 -0.00000 3.13504 D94 -0.00463 -0.00000 0.00000 -0.00000 -0.00000 -0.00463 D95 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D96 3.14135 -0.00000 0.00000 0.00000 0.00000 3.14135 D97 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D98 -0.00215 -0.00000 0.00000 -0.00000 -0.00000 -0.00215 D99 0.00130 -0.00000 0.00000 0.00000 0.00000 0.00130 D100 -3.14099 -0.00000 0.00000 0.00000 0.00000 -3.14099 D101 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D102 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D103 0.00045 0.00000 0.00000 0.00000 0.00000 0.00045 D104 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 D105 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14043 D106 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000190 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-3.293869D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188303 5.347830 7.722856 2 9 0 -0.344093 7.422915 1.453278 3 9 0 2.950016 10.166725 4.809992 4 8 0 2.719518 5.927454 5.037973 5 1 0 1.771457 5.742809 4.994541 6 7 0 5.179230 6.080571 1.628702 7 7 0 4.919261 8.144660 2.520673 8 7 0 4.750543 7.192478 3.465951 9 7 0 1.879732 7.719599 8.749509 10 7 0 -0.096604 9.160460 15.950382 11 6 0 5.173797 7.427110 1.441490 12 6 0 4.904916 5.972061 2.915324 13 6 0 4.413373 7.545203 4.822137 14 6 0 2.912825 7.320034 5.134174 15 6 0 2.012012 8.104092 4.118702 16 6 0 1.196085 7.402886 3.224925 17 6 0 0.435485 8.112370 2.306435 18 6 0 0.408448 9.509776 2.296059 19 6 0 1.248415 10.183510 3.158235 20 6 0 2.047293 9.496763 4.029115 21 6 0 2.560824 7.839703 6.471362 22 6 0 2.201591 7.117192 7.595872 23 6 0 1.753335 5.496161 9.349034 24 6 0 1.635889 6.839038 9.731222 25 6 0 1.266571 7.314691 11.074062 26 6 0 1.078610 6.427626 12.143055 27 6 0 0.727859 6.898031 13.398756 28 6 0 0.560140 8.274454 13.603997 29 6 0 0.748082 9.170784 12.542193 30 6 0 1.098241 8.689873 11.291056 31 6 0 0.198004 8.763482 14.898067 32 1 0 5.368850 7.893621 0.485292 33 1 0 4.809609 5.058632 3.484121 34 1 0 1.179773 6.320366 3.182975 35 1 0 -0.313659 10.013229 1.654314 36 1 0 2.573268 8.916985 6.600304 37 1 0 1.594795 4.613722 9.953840 38 1 0 1.209416 5.359459 12.007207 39 1 0 0.584704 6.206686 14.221916 40 1 0 0.618288 10.235439 12.703549 41 1 0 1.245087 9.375145 10.463875 42 1 0 4.669888 8.593161 4.962552 43 1 0 4.995824 6.929213 5.511922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072950 0.000000 3 F 5.682142 5.444922 0.000000 4 O 2.797633 4.946934 4.251649 0.000000 5 H 2.788094 4.454083 4.581930 0.966850 0.000000 6 N 6.827977 5.686806 5.637965 4.206751 4.801653 7 N 6.507157 5.418777 3.634233 4.011442 4.668788 8 N 5.299909 5.482634 3.727531 2.862970 3.648709 9 N 2.602792 7.633374 4.759593 4.206248 4.244903 10 N 9.351424 14.602956 11.593220 11.724484 11.627572 11 C 7.258935 5.517905 4.878268 4.605121 5.199708 12 C 5.557158 5.638675 5.000660 3.046898 3.767527 13 C 4.265390 5.830751 3.002322 2.352199 3.202821 14 C 3.334036 4.916004 2.865331 1.409220 1.951885 15 C 4.540703 3.622115 2.369006 2.466450 2.529944 16 C 5.043722 2.347612 3.636965 2.790142 2.493682 17 C 6.328718 1.345721 4.100126 4.177554 3.824337 18 C 7.066810 2.373096 3.634695 5.068744 4.830076 19 C 6.715874 3.614394 2.371503 4.879710 4.833779 20 C 5.556730 4.080994 1.368768 3.769568 3.885910 21 C 2.813262 5.813211 2.885593 2.395096 2.683480 22 C 1.773963 6.656233 4.197727 2.868200 2.973359 23 C 1.689869 8.393721 6.621867 4.439006 4.361510 24 C 2.561718 8.531448 6.084319 4.902227 4.863768 25 C 3.993585 9.755278 7.085666 6.361593 6.299706 26 C 4.683539 10.829867 8.441376 7.309237 7.214586 27 C 6.062332 12.004959 9.454587 8.649360 8.547190 28 C 6.767856 12.214038 9.307347 9.140465 9.055343 29 C 6.317850 11.278827 8.101071 8.409463 8.352566 30 C 5.008946 10.023342 6.900315 7.025706 6.984590 31 C 8.192168 13.522327 10.550446 10.565157 10.472823 32 H 8.305375 5.813457 5.451677 5.622425 6.156342 33 H 4.992170 6.022856 5.595411 2.745503 3.461190 34 H 4.751156 2.555315 4.536013 2.442583 1.991340 35 H 8.053133 2.598281 4.542404 6.110880 5.808727 36 H 3.761275 6.102058 2.215627 3.376323 3.646473 37 H 2.422490 9.160262 7.689709 5.211204 5.089272 38 H 4.394772 10.865388 8.828329 7.153549 7.045589 39 H 6.748848 12.860016 10.481456 9.432933 9.314935 40 H 7.152690 11.636368 8.231034 9.040738 8.996794 41 H 4.962067 9.355616 5.958169 6.595524 6.586694 42 H 4.930488 6.230929 2.336094 3.303880 4.065271 43 H 3.907836 6.725403 3.893523 2.531742 3.474447 6 7 8 9 10 6 N 0.000000 7 N 2.263551 0.000000 8 N 2.189885 1.352283 0.000000 9 N 8.017418 6.943904 6.036173 0.000000 10 N 15.570185 14.371772 13.536203 7.604903 0.000000 11 C 1.359502 1.320721 2.081500 8.021443 15.533498 12 C 1.320008 2.208199 1.347753 6.800245 14.321097 13 C 3.595791 2.431462 1.441298 4.676964 12.115559 14 C 4.354446 3.396495 2.485245 3.781214 11.376914 15 C 4.508437 3.317746 2.959168 4.648624 12.064445 16 C 4.490200 3.861119 3.568829 5.575725 12.911133 17 C 5.204867 4.489007 4.561842 6.614629 13.694484 18 C 5.913136 4.718201 5.058884 6.856852 13.668124 19 C 5.884292 4.247176 4.615828 6.142618 12.903283 20 C 5.219327 3.514509 3.596448 5.046632 12.117177 21 C 5.779442 4.611200 3.774422 2.380812 9.932680 22 C 6.748928 5.847996 4.853768 1.340659 8.902499 23 C 8.466512 7.978982 6.816994 2.306314 7.773490 24 C 8.875887 8.029769 7.005684 1.341122 6.860647 25 C 10.297902 9.337637 8.368772 2.437923 5.389211 26 C 11.291021 10.501859 9.453053 3.718487 4.831692 27 C 12.610200 11.724105 10.720508 4.859762 3.508435 28 C 13.021398 11.910451 11.023163 5.061150 2.592651 29 C 12.177388 10.903326 10.114917 4.215569 3.511317 30 C 10.808516 9.582122 8.764346 2.830481 4.833055 31 C 14.425210 13.261715 12.405117 6.459308 1.162649 32 H 2.151857 2.099506 3.123817 8.972263 16.451293 33 H 2.150246 3.234783 2.134740 6.587051 14.010838 34 H 4.297548 4.213129 3.686604 5.782222 13.141612 35 H 6.755611 5.623662 6.073286 7.772611 14.323124 36 H 6.289126 4.769020 4.187913 2.556131 9.726842 37 H 9.181925 8.875335 7.661686 3.343363 7.713116 38 H 11.135206 10.560048 9.426165 4.078257 5.630445 39 H 13.405769 12.627875 11.576562 5.823508 3.489492 40 H 12.677435 11.249919 10.567324 4.853362 3.494077 41 H 10.217240 8.837879 8.125466 2.466304 5.652254 42 H 4.205603 2.495218 2.051398 4.784258 11.990566 43 H 3.979099 3.229666 2.077370 4.562533 11.826780 11 12 13 14 15 11 C 0.000000 12 C 2.088457 0.000000 13 C 3.467127 2.520382 0.000000 14 C 4.331210 3.272423 1.549100 0.000000 15 C 4.197934 3.789798 2.563925 1.567608 0.000000 16 C 4.359292 3.987298 3.594758 2.568909 1.398665 17 C 4.865112 4.992742 4.740678 3.842020 2.402044 18 C 5.270327 5.754750 5.126407 4.372844 2.805244 19 C 5.094466 5.582590 4.443669 3.856694 2.414448 20 C 4.555688 4.672265 3.167934 2.590067 1.395995 21 C 5.683087 4.650619 2.497721 1.477170 2.430248 22 C 6.841526 5.525107 3.573342 2.570400 3.619478 23 C 8.829348 7.179942 5.636237 4.736663 5.850179 24 C 9.032291 7.608853 5.684382 4.795287 5.765606 25 C 10.395456 9.033561 7.003004 6.163802 7.039593 26 C 11.501870 9.999959 8.121912 7.299668 8.250577 27 C 12.768027 11.322878 9.357363 8.558942 9.445795 28 C 13.035736 11.765450 9.617706 8.842169 9.597280 29 C 12.076960 10.963015 8.699203 7.936633 8.584321 30 C 10.733997 9.593235 7.358483 6.563259 7.254019 31 C 14.409159 13.173199 10.989899 10.236571 10.950805 32 H 1.081662 3.132520 4.454498 5.288966 4.951194 33 H 3.148755 1.080261 2.851372 3.381479 4.183786 34 H 4.495540 3.750952 3.826649 2.794635 2.179423 35 H 6.070048 6.719725 6.202506 5.456457 3.889313 36 H 5.966225 5.261961 2.903385 2.194330 2.670983 37 H 9.653213 7.895739 6.547697 5.682474 6.812165 38 H 11.472832 9.833328 8.165050 7.347384 8.390810 39 H 13.634094 12.106127 10.237489 9.447050 10.378454 40 H 12.468895 11.504821 9.151868 8.429704 8.954591 41 H 10.031602 9.052952 6.724279 5.950676 6.516516 42 H 3.743191 3.334149 1.087995 2.176597 2.831179 43 H 4.104630 2.768885 1.092930 2.152747 3.496361 16 17 18 19 20 16 C 0.000000 17 C 1.387625 0.000000 18 C 2.433546 1.397706 0.000000 19 C 2.781916 2.382445 1.379424 0.000000 20 C 2.399083 2.735342 2.385260 1.366844 0.000000 21 C 3.548616 4.683805 4.985481 4.265285 2.995685 22 C 4.494201 5.664597 6.085050 5.477542 4.290445 23 C 6.438233 7.627548 8.225709 7.781528 6.662789 24 C 6.545476 7.628225 7.995067 7.385106 6.304504 25 C 7.849949 8.842980 9.088900 8.419666 7.416349 26 C 8.972066 10.000554 10.339830 9.739738 8.728915 27 C 10.197106 11.162424 11.410220 10.767248 9.812466 28 C 10.434998 11.299413 11.376225 10.641060 9.766474 29 C 9.494086 10.295082 10.257365 9.451699 8.617813 30 C 8.168744 9.027523 9.058588 8.270204 7.368009 31 C 11.794474 12.610691 12.625840 11.871962 11.049510 32 H 5.015813 5.263316 5.522357 5.419059 5.114830 33 H 4.315121 5.463077 6.371372 6.249214 5.255893 34 H 1.083455 2.129217 3.399102 3.863833 3.399712 35 H 3.400005 2.144701 1.089376 2.175052 3.388291 36 H 3.947444 4.863623 4.854314 3.899636 2.687713 37 H 7.294978 8.489248 9.166262 8.793336 7.690982 38 H 9.016887 10.113480 10.591179 10.078556 9.026033 39 H 11.078741 12.067833 12.376087 11.775427 10.810040 40 H 9.909668 10.613238 10.434867 9.566230 8.822329 41 H 7.502973 8.294208 8.211657 7.350227 6.485712 42 H 4.062439 5.021582 5.109817 4.182254 2.926739 43 H 4.460128 5.698394 6.168071 5.493029 4.181490 21 22 23 24 25 21 C 0.000000 22 C 1.384049 0.000000 23 C 3.798056 2.429456 0.000000 24 C 3.533203 2.226457 1.401135 0.000000 25 C 4.809946 3.607087 2.553373 1.471687 0.000000 26 C 6.029844 4.734286 3.021495 2.509334 1.401771 27 C 7.227399 5.991109 4.406483 3.778731 2.422400 28 C 7.420662 6.334918 5.219898 4.268025 2.796562 29 C 6.474010 5.549417 4.970880 3.758564 2.422668 30 C 5.107973 4.164744 3.794785 2.479463 1.402336 31 C 8.800320 7.748980 6.624666 5.698007 4.226563 32 H 6.612182 7.822704 9.868419 10.026682 11.370396 33 H 4.659936 5.286390 6.627930 7.229704 8.674684 34 H 3.876748 4.599207 6.247286 6.584573 7.953960 35 H 6.015880 7.072172 9.158880 8.894530 9.925265 36 H 1.085042 2.090109 4.464286 3.872879 4.928420 37 H 4.844359 3.492217 1.081491 2.236800 2.942425 38 H 6.214781 4.851177 2.716693 2.747934 2.167247 39 H 8.163510 6.880975 5.061178 4.655233 3.406113 40 H 6.953643 6.190208 5.916236 4.626638 3.406796 41 H 4.475366 3.773419 4.067886 2.668585 2.149013 42 H 2.700436 3.899403 6.110558 5.917965 7.111091 43 H 2.771055 3.490834 5.224061 5.394422 6.707707 26 27 28 29 30 26 C 0.000000 27 C 1.386035 0.000000 28 C 2.411211 1.401712 0.000000 29 C 2.791680 2.428892 1.402197 0.000000 30 C 2.417447 2.791108 2.410772 1.385363 0.000000 31 C 3.717766 2.451242 1.430003 2.453288 3.718383 32 H 12.508346 13.758181 13.977451 12.975034 11.646315 33 H 9.527415 10.878606 11.437281 10.744974 9.375948 34 H 8.961293 10.242076 10.620740 9.793172 8.447615 35 H 11.171779 12.195128 12.107096 10.971915 9.829116 36 H 6.257236 7.328074 7.315549 6.221075 4.922443 37 H 2.889525 4.223398 5.272107 5.308795 4.318532 38 H 1.084686 2.129673 3.386516 3.876240 3.408356 39 H 2.148121 1.084455 2.158262 3.410871 3.875549 40 H 3.876273 3.410808 2.158622 1.084606 2.148084 41 H 3.396355 3.875196 3.397210 2.146668 1.084153 42 H 8.315434 9.464809 9.574245 8.553664 7.267460 43 H 7.718037 8.967645 9.325591 8.514263 7.189539 31 32 33 34 35 31 C 0.000000 32 H 15.336961 0.000000 33 H 12.855776 4.164478 0.000000 34 H 12.007334 5.225034 3.854655 0.000000 35 H 13.312424 6.176590 7.358267 4.266659 0.000000 36 H 8.632399 6.801170 5.440469 4.512471 5.830858 37 H 6.604310 10.707690 7.238111 6.994962 10.083600 38 H 4.579017 12.509092 9.257154 8.876446 11.452498 39 H 2.672812 14.643382 11.596038 11.055554 13.162122 40 H 2.675669 13.316821 11.373845 10.309432 11.090694 41 H 4.597017 10.898277 8.947350 7.896040 8.969125 42 H 10.896844 4.585167 3.833820 4.529171 6.147907 43 H 10.699689 5.131884 2.765091 4.511866 7.251407 36 37 38 39 40 36 H 0.000000 37 H 5.542715 0.000000 38 H 6.614430 2.218323 0.000000 39 H 8.330011 4.666293 2.452141 0.000000 40 H 6.542925 6.333889 4.960796 4.305510 0.000000 41 H 4.111102 4.801414 4.302194 4.959648 2.479742 42 H 2.680094 7.085555 8.488749 10.398068 8.890195 43 H 3.317317 6.054679 7.680479 9.789997 9.045079 41 42 43 41 H 0.000000 42 H 6.527275 0.000000 43 H 6.676260 1.782348 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): 0.3150513 0.0583377 0.0552082 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 2801.3843262472 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-83015.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= 37192323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 35. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1907 1863. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 35. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 1958 1841. Error on total polarization charges = 0.00821 SCF Done: E(RAPF) = -1753.54017657 A.U. after 5 cycles NFock= 5 Conv=0.88D-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 0.000000457 0.000000045 0.000000075 2 9 -0.000001128 -0.000000459 0.000000513 3 9 -0.000000764 0.000000038 -0.000000234 4 8 -0.000000179 0.000000055 -0.000000061 5 1 -0.000000178 -0.000000104 0.000000121 6 7 -0.000000906 0.000000270 -0.000000617 7 7 -0.000000980 0.000000220 -0.000000579 8 7 -0.000000660 0.000000249 -0.000000530 9 7 0.000000366 0.000000015 0.000000049 10 7 0.000001688 -0.000000058 0.000000426 11 6 -0.000001121 0.000000215 -0.000000636 12 6 -0.000000638 0.000000257 -0.000000511 13 6 -0.000000441 0.000000227 -0.000000469 14 6 -0.000000338 0.000000032 -0.000000156 15 6 -0.000000654 -0.000000103 0.000000010 16 6 -0.000000716 -0.000000212 0.000000233 17 6 -0.000001010 -0.000000301 0.000000356 18 6 -0.000001205 -0.000000331 0.000000317 19 6 -0.000001137 -0.000000182 0.000000090 20 6 -0.000000806 -0.000000103 0.000000015 21 6 -0.000000119 0.000000063 -0.000000101 22 6 0.000000186 -0.000000017 -0.000000004 23 6 0.000000766 0.000000003 0.000000117 24 6 0.000000696 -0.000000006 0.000000143 25 6 0.000000894 0.000000001 0.000000186 26 6 0.000001226 -0.000000003 0.000000266 27 6 0.000001422 -0.000000007 0.000000319 28 6 0.000001306 -0.000000036 0.000000330 29 6 0.000000984 -0.000000046 0.000000274 30 6 0.000000783 -0.000000027 0.000000194 31 6 0.000001522 -0.000000058 0.000000360 32 1 -0.000001376 0.000000239 -0.000000672 33 1 -0.000000397 0.000000236 -0.000000486 34 1 -0.000000623 -0.000000213 0.000000228 35 1 -0.000001389 -0.000000439 0.000000463 36 1 -0.000000229 0.000000037 -0.000000115 37 1 0.000000997 0.000000009 0.000000189 38 1 0.000001331 0.000000005 0.000000254 39 1 0.000001690 -0.000000014 0.000000357 40 1 0.000000884 -0.000000047 0.000000257 41 1 0.000000526 -0.000000025 0.000000152 42 1 -0.000000530 0.000000260 -0.000000547 43 1 -0.000000203 0.000000315 -0.000000574 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001690 RMS 0.000000583 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 0.000000012 Search for a local minimum. Step number 94 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 94 DE= -4.05D-11 DEPred=-3.29D-12 R= 1.23D+01 Trust test= 1.23D+01 RLast= 9.73D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 ITU= -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 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 --- 0.00065 0.00330 0.00481 0.00548 0.00839 Eigenvalues --- 0.01192 0.01504 0.01531 0.01708 0.01786 Eigenvalues --- 0.01818 0.01871 0.01930 0.02026 0.02064 Eigenvalues --- 0.02064 0.02102 0.02127 0.02132 0.02169 Eigenvalues --- 0.02171 0.02179 0.02201 0.02208 0.02253 Eigenvalues --- 0.02299 0.02341 0.02463 0.02480 0.02495 Eigenvalues --- 0.02530 0.03953 0.04551 0.04879 0.05497 Eigenvalues --- 0.05800 0.06273 0.06526 0.07180 0.07355 Eigenvalues --- 0.07720 0.08346 0.09451 0.11934 0.12694 Eigenvalues --- 0.14998 0.15685 0.15855 0.15930 0.15961 Eigenvalues --- 0.15994 0.16003 0.16006 0.16026 0.16070 Eigenvalues --- 0.16190 0.16656 0.18799 0.20753 0.22033 Eigenvalues --- 0.22677 0.22942 0.23031 0.23351 0.23718 Eigenvalues --- 0.23910 0.24262 0.24413 0.24750 0.24979 Eigenvalues --- 0.25042 0.25140 0.25463 0.25826 0.26013 Eigenvalues --- 0.27400 0.28353 0.31684 0.33158 0.34321 Eigenvalues --- 0.34451 0.34660 0.34971 0.35220 0.35326 Eigenvalues --- 0.35357 0.35386 0.35445 0.35538 0.35735 Eigenvalues --- 0.35835 0.35927 0.36308 0.37136 0.39825 Eigenvalues --- 0.40424 0.40875 0.41413 0.41759 0.42383 Eigenvalues --- 0.43118 0.44062 0.44799 0.45557 0.45735 Eigenvalues --- 0.46180 0.46528 0.46792 0.47124 0.48551 Eigenvalues --- 0.49477 0.50004 0.51551 0.51953 0.52199 Eigenvalues --- 0.53295 0.54204 0.54656 0.56008 0.57063 Eigenvalues --- 0.59853 0.66233 1.26347 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-3.44842176D-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= 6.48511889D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004091 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35230 -0.00000 0.00000 -0.00000 -0.00000 3.35230 R2 3.19339 -0.00000 0.00000 0.00000 0.00000 3.19339 R3 2.54304 0.00000 0.00000 0.00000 0.00000 2.54305 R4 2.58660 -0.00000 0.00000 -0.00000 -0.00000 2.58660 R5 1.82708 0.00000 0.00000 0.00000 0.00000 1.82708 R6 2.66304 -0.00000 0.00000 -0.00000 -0.00000 2.66304 R7 2.56909 -0.00000 0.00000 -0.00000 -0.00000 2.56909 R8 2.49445 0.00000 0.00000 0.00000 0.00000 2.49445 R9 2.55544 -0.00000 0.00000 -0.00000 -0.00000 2.55544 R10 2.49580 0.00000 0.00000 0.00000 0.00000 2.49580 R11 2.54688 -0.00000 0.00000 -0.00000 -0.00000 2.54688 R12 2.72366 0.00000 0.00000 0.00000 0.00000 2.72366 R13 2.53348 0.00000 0.00000 -0.00000 -0.00000 2.53348 R14 2.53435 0.00000 0.00000 0.00000 0.00000 2.53435 R15 2.19709 -0.00000 0.00000 -0.00000 -0.00000 2.19709 R16 2.04404 -0.00000 0.00000 0.00000 0.00000 2.04404 R17 2.04140 0.00000 0.00000 0.00000 0.00000 2.04140 R18 2.92738 0.00000 0.00000 -0.00000 -0.00000 2.92738 R19 2.05601 -0.00000 0.00000 -0.00000 -0.00000 2.05601 R20 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R21 2.96235 -0.00000 0.00000 0.00000 0.00000 2.96235 R22 2.79145 0.00000 0.00000 -0.00000 -0.00000 2.79145 R23 2.64309 -0.00000 0.00000 0.00000 0.00000 2.64309 R24 2.63805 -0.00000 0.00000 -0.00000 -0.00000 2.63805 R25 2.62223 0.00000 0.00000 -0.00000 -0.00000 2.62223 R26 2.04743 -0.00000 0.00000 0.00000 0.00000 2.04743 R27 2.64128 -0.00000 0.00000 0.00000 0.00000 2.64128 R28 2.60673 -0.00000 0.00000 -0.00000 -0.00000 2.60673 R29 2.05862 -0.00000 0.00000 -0.00000 -0.00000 2.05862 R30 2.58296 0.00000 0.00000 0.00000 0.00000 2.58296 R31 2.61547 0.00000 0.00000 0.00000 0.00000 2.61547 R32 2.05043 -0.00000 0.00000 -0.00000 -0.00000 2.05043 R33 2.64776 -0.00000 0.00000 0.00000 0.00000 2.64776 R34 2.04372 -0.00000 0.00000 0.00000 0.00000 2.04372 R35 2.78109 0.00000 0.00000 0.00000 0.00000 2.78109 R36 2.64896 0.00000 0.00000 0.00000 0.00000 2.64896 R37 2.65003 -0.00000 0.00000 0.00000 0.00000 2.65003 R38 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R39 2.04976 0.00000 0.00000 -0.00000 -0.00000 2.04976 R40 2.64885 -0.00000 0.00000 -0.00000 -0.00000 2.64885 R41 2.04932 -0.00000 0.00000 0.00000 0.00000 2.04932 R42 2.64977 -0.00000 0.00000 -0.00000 -0.00000 2.64977 R43 2.70231 -0.00000 0.00000 -0.00000 -0.00000 2.70231 R44 2.61796 0.00000 0.00000 -0.00000 -0.00000 2.61796 R45 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R46 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 A1 1.55406 0.00000 0.00000 0.00000 0.00000 1.55406 A2 1.90318 0.00000 0.00000 0.00000 0.00000 1.90318 A3 1.78730 -0.00000 0.00000 0.00000 0.00000 1.78730 A4 1.78511 0.00000 0.00000 0.00000 0.00000 1.78511 A5 1.91530 -0.00000 0.00000 0.00000 0.00000 1.91530 A6 2.11135 0.00000 0.00000 0.00000 0.00000 2.11135 A7 2.25599 0.00000 0.00000 -0.00000 -0.00000 2.25599 A8 1.95899 0.00000 0.00000 0.00000 0.00000 1.95899 A9 2.01127 -0.00000 0.00000 -0.00000 -0.00000 2.01127 A10 2.15100 0.00000 0.00000 0.00000 0.00000 2.15100 A11 2.12089 0.00000 0.00000 -0.00000 -0.00000 2.12089 A12 1.92579 0.00000 0.00000 -0.00000 -0.00000 1.92579 A13 2.21563 -0.00000 0.00000 -0.00000 -0.00000 2.21563 A14 2.14177 0.00000 0.00000 0.00000 0.00000 2.14177 A15 1.96121 0.00000 0.00000 -0.00000 -0.00000 1.96121 A16 1.87759 -0.00000 0.00000 -0.00000 -0.00000 1.87759 A17 1.90844 -0.00000 0.00000 0.00000 0.00000 1.90844 A18 1.92025 -0.00000 0.00000 -0.00000 -0.00000 1.92025 A19 1.88301 0.00000 0.00000 0.00000 0.00000 1.88301 A20 1.91322 0.00000 0.00000 0.00000 0.00000 1.91322 A21 1.83668 0.00000 0.00000 0.00000 0.00000 1.83668 A22 1.95111 -0.00000 0.00000 -0.00000 -0.00000 1.95111 A23 1.95709 -0.00000 0.00000 0.00000 0.00000 1.95709 A24 1.93205 0.00000 0.00000 -0.00000 -0.00000 1.93205 A25 1.94124 -0.00000 0.00000 0.00000 0.00000 1.94124 A26 1.84783 0.00000 0.00000 -0.00000 -0.00000 1.84783 A27 2.09257 -0.00000 0.00000 -0.00000 -0.00000 2.09257 A28 2.12471 0.00000 0.00000 0.00000 0.00000 2.12471 A29 2.06449 0.00000 0.00000 0.00000 0.00000 2.06449 A30 2.07877 0.00000 0.00000 -0.00000 -0.00000 2.07877 A31 2.13463 0.00000 0.00000 0.00000 0.00000 2.13463 A32 2.06800 -0.00000 0.00000 -0.00000 -0.00000 2.06800 A33 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 A34 2.09014 0.00000 0.00000 0.00000 0.00000 2.09014 A35 2.12551 0.00000 0.00000 0.00000 0.00000 2.12551 A36 2.06223 -0.00000 0.00000 -0.00000 -0.00000 2.06223 A37 2.07059 0.00000 0.00000 0.00000 0.00000 2.07059 A38 2.14851 0.00000 0.00000 -0.00000 -0.00000 2.14851 A39 2.10451 -0.00000 0.00000 0.00000 0.00000 2.10451 A40 2.05822 -0.00000 0.00000 0.00000 0.00000 2.05822 A41 2.09790 0.00000 0.00000 0.00000 0.00000 2.09790 A42 2.12628 -0.00000 0.00000 -0.00000 -0.00000 2.12628 A43 2.23152 0.00000 0.00000 0.00000 0.00000 2.23152 A44 2.04219 -0.00000 0.00000 0.00000 0.00000 2.04219 A45 2.00945 -0.00000 0.00000 -0.00000 -0.00000 2.00945 A46 1.96576 -0.00000 0.00000 -0.00000 -0.00000 1.96576 A47 2.19048 0.00000 0.00000 0.00000 0.00000 2.19048 A48 2.12573 -0.00000 0.00000 -0.00000 -0.00000 2.12573 A49 1.94786 0.00000 0.00000 0.00000 0.00000 1.94786 A50 2.09933 0.00000 0.00000 -0.00000 -0.00000 2.09933 A51 2.23596 -0.00000 0.00000 0.00000 0.00000 2.23596 A52 1.99805 -0.00000 0.00000 -0.00000 -0.00000 1.99805 A53 2.09594 0.00000 0.00000 -0.00000 -0.00000 2.09594 A54 2.18914 0.00000 0.00000 0.00000 0.00000 2.18914 A55 2.12346 0.00000 0.00000 0.00000 0.00000 2.12346 A56 2.08089 0.00000 0.00000 -0.00000 -0.00000 2.08089 A57 2.07884 -0.00000 0.00000 -0.00000 -0.00000 2.07884 A58 2.10604 0.00000 0.00000 0.00000 0.00000 2.10604 A59 2.10773 0.00000 0.00000 0.00000 0.00000 2.10773 A60 2.06940 -0.00000 0.00000 -0.00000 -0.00000 2.06940 A61 2.09001 0.00000 0.00000 0.00000 0.00000 2.09001 A62 2.09986 -0.00000 0.00000 -0.00000 -0.00000 2.09985 A63 2.09332 0.00000 0.00000 -0.00000 -0.00000 2.09332 A64 2.09530 0.00000 0.00000 -0.00000 -0.00000 2.09530 A65 2.09279 0.00000 0.00000 0.00000 0.00000 2.09279 A66 2.09509 -0.00000 0.00000 0.00000 0.00000 2.09509 A67 2.08961 0.00000 0.00000 0.00000 0.00000 2.08961 A68 2.09299 -0.00000 0.00000 -0.00000 -0.00000 2.09299 A69 2.10059 -0.00000 0.00000 -0.00000 -0.00000 2.10059 A70 2.10656 -0.00000 0.00000 0.00000 0.00000 2.10656 A71 2.07776 0.00000 0.00000 -0.00000 -0.00000 2.07776 A72 2.09887 -0.00000 0.00000 -0.00000 -0.00000 2.09887 A73 3.14103 0.00000 0.00000 0.00000 0.00000 3.14104 A74 3.14140 -0.00000 0.00000 0.00000 0.00000 3.14140 D1 -0.00587 0.00000 0.00000 0.00000 0.00000 -0.00587 D2 3.08322 0.00000 0.00000 0.00000 0.00000 3.08322 D3 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D4 3.13367 -0.00000 0.00000 0.00001 0.00001 3.13368 D5 -2.88767 0.00000 0.00000 0.00000 0.00000 -2.88766 D6 -0.78937 0.00000 0.00000 0.00000 0.00000 -0.78937 D7 1.28275 0.00000 0.00000 0.00000 0.00000 1.28275 D8 0.00254 0.00000 0.00000 0.00000 0.00000 0.00254 D9 3.13691 -0.00000 0.00000 -0.00000 -0.00000 3.13691 D10 -0.00479 -0.00000 0.00000 -0.00000 -0.00000 -0.00479 D11 3.13760 0.00000 0.00000 0.00000 0.00000 3.13760 D12 -0.00371 0.00000 0.00000 0.00000 0.00000 -0.00371 D13 -3.11301 0.00000 0.00000 0.00000 0.00000 -3.11300 D14 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D15 -3.13381 -0.00000 0.00000 0.00000 0.00000 -3.13381 D16 0.00565 -0.00000 0.00000 0.00000 0.00000 0.00565 D17 -3.13670 -0.00000 0.00000 -0.00000 -0.00000 -3.13670 D18 3.11148 -0.00000 0.00000 -0.00000 -0.00000 3.11148 D19 -0.03087 -0.00000 0.00000 -0.00000 -0.00000 -0.03087 D20 1.78451 -0.00000 0.00000 0.00000 0.00000 1.78451 D21 -0.33169 -0.00000 0.00000 0.00000 0.00000 -0.33168 D22 -2.40829 0.00000 0.00000 0.00000 0.00000 -2.40829 D23 -1.31783 -0.00000 0.00000 0.00000 0.00000 -1.31783 D24 2.84917 -0.00000 0.00000 0.00000 0.00000 2.84917 D25 0.77256 0.00000 0.00000 0.00000 0.00000 0.77256 D26 0.01030 -0.00000 0.00000 -0.00000 -0.00000 0.01029 D27 -3.08101 -0.00000 0.00000 -0.00000 -0.00000 -3.08101 D28 -0.01049 0.00000 0.00000 0.00000 0.00000 -0.01048 D29 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14124 D30 1.13830 0.00000 0.00000 0.00000 0.00000 1.13830 D31 -0.97254 0.00000 0.00000 0.00000 0.00000 -0.97253 D32 -3.02178 0.00000 0.00000 0.00000 0.00000 -3.02177 D33 -3.05331 -0.00000 0.00000 0.00000 0.00000 -3.05331 D34 1.11904 0.00000 0.00000 0.00000 0.00000 1.11904 D35 -0.93020 0.00000 0.00000 0.00000 0.00000 -0.93020 D36 -0.96681 -0.00000 0.00000 0.00000 0.00000 -0.96681 D37 -3.07764 0.00000 0.00000 0.00000 0.00000 -3.07764 D38 1.15630 0.00000 0.00000 0.00000 0.00000 1.15631 D39 -0.04753 -0.00000 0.00000 0.00000 0.00000 -0.04753 D40 -3.13099 -0.00000 0.00000 -0.00000 -0.00000 -3.13099 D41 1.99401 -0.00000 0.00000 0.00000 0.00000 1.99401 D42 -1.08944 -0.00000 0.00000 0.00000 0.00000 -1.08944 D43 -2.18343 -0.00000 0.00000 0.00000 0.00000 -2.18343 D44 1.01629 -0.00000 0.00000 0.00000 0.00000 1.01629 D45 0.10671 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0.00000 0.00000 0.00000 0.00000 -3.11027 D64 0.09458 -0.00000 0.00000 0.00000 0.00000 0.09459 D65 0.09164 0.00000 0.00000 0.00000 0.00000 0.09164 D66 -2.98669 0.00000 0.00000 0.00000 0.00000 -2.98669 D67 -0.04002 -0.00000 0.00000 -0.00000 -0.00000 -0.04002 D68 3.03529 -0.00000 0.00000 -0.00000 -0.00000 3.03529 D69 3.05567 0.00000 0.00000 -0.00000 -0.00000 3.05567 D70 -0.04259 -0.00000 0.00000 -0.00000 -0.00000 -0.04259 D71 0.07943 -0.00000 0.00000 0.00000 0.00000 0.07943 D72 -3.11919 -0.00000 0.00000 0.00000 0.00000 -3.11918 D73 -3.07156 -0.00000 0.00000 -0.00000 -0.00000 -3.07156 D74 0.01300 -0.00000 0.00000 0.00000 0.00000 0.01301 D75 0.00590 0.00000 0.00000 -0.00000 -0.00000 0.00590 D76 3.13674 0.00000 0.00000 0.00000 0.00000 3.13674 D77 -3.12697 0.00000 0.00000 -0.00001 -0.00001 -3.12698 D78 0.00386 -0.00000 0.00000 -0.00000 -0.00000 0.00385 D79 -3.07752 -0.00000 0.00000 -0.00006 -0.00006 -3.07759 D80 0.06397 -0.00000 0.00000 -0.00006 -0.00006 0.06391 D81 0.07539 -0.00000 0.00000 -0.00007 -0.00007 0.07532 D82 -3.06630 -0.00000 0.00000 -0.00006 -0.00006 -3.06637 D83 -3.13895 0.00000 0.00000 -0.00000 -0.00000 -3.13895 D84 0.00829 -0.00000 0.00000 -0.00001 -0.00001 0.00829 D85 0.00274 0.00000 0.00000 -0.00000 -0.00000 0.00274 D86 -3.13320 -0.00000 0.00000 -0.00001 -0.00001 -3.13321 D87 3.13923 0.00000 0.00000 0.00000 0.00000 3.13923 D88 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D89 -0.00245 0.00000 0.00000 0.00000 0.00000 -0.00245 D90 3.14026 -0.00000 0.00000 0.00000 0.00000 3.14026 D91 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13504 0.00000 0.00000 0.00001 0.00001 3.13505 D94 -0.00463 0.00000 0.00000 0.00000 0.00000 -0.00463 D95 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D96 3.14135 0.00000 0.00000 -0.00000 -0.00000 3.14135 D97 3.13866 0.00000 0.00000 0.00000 0.00000 3.13867 D98 -0.00215 0.00000 0.00000 0.00000 0.00000 -0.00215 D99 0.00130 0.00000 0.00000 -0.00000 -0.00000 0.00130 D100 -3.14099 0.00000 0.00000 -0.00000 -0.00000 -3.14099 D101 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D102 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D103 0.00045 -0.00000 0.00000 -0.00000 -0.00000 0.00045 D104 3.14091 -0.00000 0.00000 -0.00000 -0.00000 3.14091 D105 -3.14043 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D106 0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000251 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-5.836149D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188324 5.347828 7.722861 2 9 0 -0.344101 7.422883 1.453294 3 9 0 2.950000 10.166725 4.809989 4 8 0 2.719539 5.927453 5.037977 5 1 0 1.771479 5.742800 4.994546 6 7 0 5.179233 6.080591 1.628693 7 7 0 4.919252 8.144678 2.520666 8 7 0 4.750546 7.192494 3.465945 9 7 0 1.879739 7.719597 8.749510 10 7 0 -0.096614 9.160468 15.950375 11 6 0 5.173789 7.427130 1.441481 12 6 0 4.904925 5.972078 2.915317 13 6 0 4.413379 7.545216 4.822132 14 6 0 2.912834 7.320034 5.134176 15 6 0 2.012010 8.104083 4.118706 16 6 0 1.196085 7.402869 3.224934 17 6 0 0.435476 8.112345 2.306446 18 6 0 0.408425 9.509751 2.296069 19 6 0 1.248390 10.183494 3.158241 20 6 0 2.047279 9.496754 4.029118 21 6 0 2.560833 7.839702 6.471364 22 6 0 2.201604 7.117190 7.595874 23 6 0 1.753349 5.496159 9.349038 24 6 0 1.635896 6.839036 9.731223 25 6 0 1.266572 7.314691 11.074062 26 6 0 1.078538 6.427621 12.143038 27 6 0 0.727784 6.898029 13.398738 28 6 0 0.560135 8.274459 13.603993 29 6 0 0.748150 9.170792 12.542206 30 6 0 1.098311 8.689879 11.291070 31 6 0 0.197996 8.763489 14.898061 32 1 0 5.368833 7.893643 0.485283 33 1 0 4.809628 5.058649 3.484113 34 1 0 1.179783 6.320349 3.182984 35 1 0 -0.313689 10.013197 1.654327 36 1 0 2.573272 8.916984 6.600305 37 1 0 1.594817 4.613720 9.953844 38 1 0 1.209283 5.359449 12.007179 39 1 0 0.584571 6.206680 14.221885 40 1 0 0.618410 10.235452 12.703573 41 1 0 1.245212 9.375153 10.463902 42 1 0 4.669885 8.593176 4.962546 43 1 0 4.995839 6.929231 5.511914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072941 0.000000 3 F 5.682142 5.444922 0.000000 4 O 2.797634 4.946934 4.251649 0.000000 5 H 2.788093 4.454080 4.581930 0.966850 0.000000 6 N 6.827984 5.686803 5.637962 4.206752 4.801651 7 N 6.507162 5.418778 3.634230 4.011443 4.668787 8 N 5.299916 5.482633 3.727529 2.862971 3.648708 9 N 2.602791 7.633366 4.759592 4.206248 4.244903 10 N 9.351426 14.602939 11.593214 11.724485 11.627571 11 C 7.258941 5.517904 4.878264 4.605122 5.199707 12 C 5.557166 5.638672 5.000658 3.046899 3.767526 13 C 4.265396 5.830751 3.002321 2.352199 3.202821 14 C 3.334037 4.916004 2.865332 1.409220 1.951885 15 C 4.540700 3.622115 2.369006 2.466450 2.529943 16 C 5.043717 2.347612 3.636965 2.790142 2.493680 17 C 6.328711 1.345721 4.100126 4.177554 3.824335 18 C 7.066803 2.373096 3.634695 5.068744 4.830074 19 C 6.715869 3.614394 2.371503 4.879710 4.833777 20 C 5.556727 4.080994 1.368768 3.769568 3.885909 21 C 2.813262 5.813210 2.885594 2.395096 2.683481 22 C 1.773963 6.656227 4.197727 2.868200 2.973359 23 C 1.689869 8.393708 6.621866 4.439007 4.361508 24 C 2.561718 8.531435 6.084318 4.902227 4.863767 25 C 3.993586 9.755263 7.085664 6.361593 6.299705 26 C 4.683540 10.829824 8.441379 7.309238 7.214575 27 C 6.062333 12.004918 9.454588 8.649361 8.547181 28 C 6.767857 12.214022 9.307343 9.140465 9.055343 29 C 6.317851 11.278838 8.101062 8.409464 8.352575 30 C 5.008947 10.023357 6.900307 7.025707 6.984601 31 C 8.192170 13.522310 10.550441 10.565157 10.472823 32 H 8.305380 5.813457 5.451673 5.622427 6.156341 33 H 4.992178 6.022853 5.595409 2.745503 3.461188 34 H 4.751150 2.555315 4.536014 2.442583 1.991338 35 H 8.053125 2.598281 4.542404 6.110880 5.808725 36 H 3.761275 6.102059 2.215628 3.376323 3.646475 37 H 2.422489 9.160249 7.689709 5.211204 5.089270 38 H 4.394774 10.865324 8.828337 7.153550 7.045569 39 H 6.748850 12.859958 10.481459 9.432933 9.314919 40 H 7.152691 11.636398 8.231020 9.040739 8.996809 41 H 4.962068 9.355658 5.958155 6.595525 6.586714 42 H 4.930494 6.230930 2.336093 3.303880 4.065271 43 H 3.907846 6.725403 3.893523 2.531742 3.474447 6 7 8 9 10 6 N 0.000000 7 N 2.263551 0.000000 8 N 2.189885 1.352282 0.000000 9 N 8.017421 6.943906 6.036177 0.000000 10 N 15.570189 14.371772 13.536206 7.604903 0.000000 11 C 1.359501 1.320721 2.081500 8.021445 15.533500 12 C 1.320008 2.208199 1.347753 6.800249 14.321103 13 C 3.595791 2.431462 1.441298 4.676968 12.115563 14 C 4.354445 3.396495 2.485245 3.781214 11.376913 15 C 4.508435 3.317745 2.959167 4.648620 12.064437 16 C 4.490197 3.861120 3.568828 5.575719 12.911123 17 C 5.204864 4.489007 4.561841 6.614621 13.694469 18 C 5.913132 4.718201 5.058883 6.856844 13.668106 19 C 5.884288 4.247175 4.615826 6.142611 12.903268 20 C 5.219324 3.514508 3.596447 5.046628 12.117167 21 C 5.779442 4.611200 3.774422 2.380811 9.932679 22 C 6.748931 5.847998 4.853771 1.340659 8.902498 23 C 8.466520 7.978988 6.817002 2.306314 7.773492 24 C 8.875893 8.029774 7.005690 1.341122 6.860648 25 C 10.297908 9.337640 8.368778 2.437922 5.389212 26 C 11.291040 10.501877 9.453075 3.718489 4.831692 27 C 12.610217 11.724120 10.720527 4.859763 3.508435 28 C 13.021403 11.910453 11.023167 5.061150 2.592651 29 C 12.177381 10.903314 10.114908 4.215567 3.511317 30 C 10.808508 9.582110 8.764335 2.830478 4.833055 31 C 14.425214 13.261715 12.405121 6.459308 1.162649 32 H 2.151857 2.099506 3.123817 8.972263 16.451293 33 H 2.150246 3.234783 2.134740 6.587056 14.010847 34 H 4.297546 4.213131 3.686604 5.782218 13.141603 35 H 6.755608 5.623662 6.073286 7.772602 14.323102 36 H 6.289124 4.769018 4.187911 2.556131 9.726839 37 H 9.181933 8.875340 7.661693 3.343363 7.713121 38 H 11.135238 10.560080 9.426201 4.078262 5.630445 39 H 13.405794 12.627898 11.576589 5.823510 3.489492 40 H 12.677418 11.249896 10.567304 4.853358 3.494077 41 H 10.217220 8.837852 8.125440 2.466299 5.652254 42 H 4.205603 2.495218 2.051398 4.784261 11.990568 43 H 3.979100 3.229666 2.077370 4.562541 11.826790 11 12 13 14 15 11 C 0.000000 12 C 2.088457 0.000000 13 C 3.467127 2.520382 0.000000 14 C 4.331209 3.272422 1.549100 0.000000 15 C 4.197933 3.789795 2.563925 1.567608 0.000000 16 C 4.359291 3.987295 3.594758 2.568909 1.398665 17 C 4.865110 4.992740 4.740678 3.842020 2.402044 18 C 5.270325 5.754747 5.126407 4.372845 2.805244 19 C 5.094463 5.582587 4.443669 3.856695 2.414448 20 C 4.555686 4.672263 3.167933 2.590067 1.395995 21 C 5.683086 4.650619 2.497721 1.477170 2.430247 22 C 6.841527 5.525111 3.573345 2.570400 3.619475 23 C 8.829354 7.179951 5.636245 4.736664 5.850174 24 C 9.032296 7.608860 5.684389 4.795287 5.765601 25 C 10.395460 9.033568 7.003010 6.163802 7.039587 26 C 11.501888 9.999981 8.121936 7.299671 8.250564 27 C 12.768042 11.322898 9.357384 8.558944 9.445782 28 C 13.035738 11.765457 9.617711 8.842168 9.597273 29 C 12.076950 10.963009 8.699192 7.936629 8.584321 30 C 10.733986 9.593227 7.358470 6.563256 7.254020 31 C 14.409161 13.173205 10.989904 10.236570 10.950798 32 H 1.081662 3.132520 4.454498 5.288966 4.951193 33 H 3.148755 1.080261 2.851373 3.381479 4.183783 34 H 4.495540 3.750950 3.826650 2.794635 2.179423 35 H 6.070046 6.719723 6.202507 5.456457 3.889313 36 H 5.966223 5.261959 2.903384 2.194330 2.670984 37 H 9.653219 7.895747 6.547704 5.682474 6.812160 38 H 11.472862 9.833364 8.165090 7.347391 8.390792 39 H 13.634116 12.106155 10.237519 9.447054 10.378437 40 H 12.468875 11.504804 9.151844 8.429698 8.954596 41 H 10.031579 9.052931 6.724248 5.950669 6.516526 42 H 3.743191 3.334149 1.087995 2.176597 2.831179 43 H 4.104631 2.768885 1.092930 2.152747 3.496361 16 17 18 19 20 16 C 0.000000 17 C 1.387625 0.000000 18 C 2.433546 1.397706 0.000000 19 C 2.781916 2.382444 1.379424 0.000000 20 C 2.399083 2.735342 2.385261 1.366844 0.000000 21 C 3.548615 4.683804 4.985480 4.265284 2.995684 22 C 4.494197 5.664591 6.085045 5.477538 4.290442 23 C 6.438224 7.627537 8.225698 7.781520 6.662784 24 C 6.545468 7.628214 7.995056 7.385097 6.304499 25 C 7.849940 8.842967 9.088886 8.419654 7.416342 26 C 8.972041 10.000519 10.339796 9.739713 8.728903 27 C 10.197081 11.162390 11.410186 10.767223 9.812452 28 C 10.434988 11.299398 11.376208 10.641046 9.766465 29 C 9.494091 10.295089 10.257369 9.451699 8.617810 30 C 8.168752 9.027534 9.058597 8.270207 7.368008 31 C 11.794464 12.610677 12.625822 11.871947 11.049500 32 H 5.015812 5.263315 5.522355 5.419056 5.114827 33 H 4.315117 5.463074 6.371369 6.249211 5.255890 34 H 1.083455 2.129217 3.399102 3.863833 3.399712 35 H 3.400005 2.144701 1.089376 2.175051 3.388291 36 H 3.947444 4.863624 4.854315 3.899636 2.687713 37 H 7.294969 8.489237 9.166251 8.793328 7.690977 38 H 9.016849 10.113429 10.591130 10.078524 9.026017 39 H 11.078707 12.067787 12.376041 11.775395 10.810023 40 H 9.909684 10.613260 10.434887 9.566239 8.822330 41 H 7.502998 8.294242 8.211688 7.350245 6.485718 42 H 4.062439 5.021582 5.109818 4.182254 2.926739 43 H 4.460128 5.698394 6.168071 5.493029 4.181491 21 22 23 24 25 21 C 0.000000 22 C 1.384049 0.000000 23 C 3.798056 2.429456 0.000000 24 C 3.533203 2.226457 1.401135 0.000000 25 C 4.809946 3.607088 2.553374 1.471687 0.000000 26 C 6.029848 4.734288 3.021495 2.509335 1.401771 27 C 7.227402 5.991111 4.406484 3.778732 2.422400 28 C 7.420661 6.334918 5.219900 4.268026 2.796562 29 C 6.474005 5.549415 4.970883 3.758564 2.422668 30 C 5.107969 4.164742 3.794787 2.479464 1.402336 31 C 8.800319 7.748979 6.624668 5.698007 4.226564 32 H 6.612181 7.822706 9.868424 10.026686 11.370399 33 H 4.659936 5.286394 6.627941 7.229713 8.674693 34 H 3.876748 4.599203 6.247278 6.584566 7.953952 35 H 6.015879 7.072166 9.158867 8.894517 9.925248 36 H 1.085042 2.090109 4.464286 3.872879 4.928419 37 H 4.844359 3.492216 1.081491 2.236801 2.942427 38 H 6.214788 4.851182 2.716692 2.747935 2.167247 39 H 8.163513 6.880977 5.061178 4.655234 3.406113 40 H 6.953636 6.190205 5.916239 4.626638 3.406796 41 H 4.475358 3.773416 4.067889 2.668585 2.149013 42 H 2.700436 3.899406 6.110565 5.917971 7.111096 43 H 2.771056 3.490840 5.224074 5.394434 6.707719 26 27 28 29 30 26 C 0.000000 27 C 1.386035 0.000000 28 C 2.411211 1.401712 0.000000 29 C 2.791680 2.428892 1.402197 0.000000 30 C 2.417447 2.791108 2.410772 1.385363 0.000000 31 C 3.717766 2.451242 1.430002 2.453288 3.718383 32 H 12.508362 13.758194 13.977452 12.975023 11.646304 33 H 9.527440 10.878629 11.437290 10.744970 9.375942 34 H 8.961268 10.242053 10.620732 9.793180 8.447625 35 H 11.171737 12.195086 12.107076 10.971921 9.829126 36 H 6.257240 7.328077 7.315546 6.221068 4.922435 37 H 2.889525 4.223400 5.272112 5.308801 4.318537 38 H 1.084686 2.129672 3.386516 3.876240 3.408356 39 H 2.148120 1.084455 2.158262 3.410871 3.875549 40 H 3.876272 3.410808 2.158622 1.084606 2.148083 41 H 3.396355 3.875196 3.397210 2.146668 1.084153 42 H 8.315460 9.464831 9.574249 8.553648 7.267442 43 H 7.718074 8.967679 9.325602 8.514250 7.189524 31 32 33 34 35 31 C 0.000000 32 H 15.336961 0.000000 33 H 12.855785 4.164478 0.000000 34 H 12.007326 5.225035 3.854652 0.000000 35 H 13.312403 6.176588 7.358263 4.266659 0.000000 36 H 8.632396 6.801167 5.440468 4.512472 5.830859 37 H 6.604315 10.707695 7.238121 6.994954 10.083587 38 H 4.579016 12.509120 9.257193 8.876408 11.452438 39 H 2.672812 14.643402 11.596070 11.055521 13.162065 40 H 2.675669 13.316801 11.373831 10.309451 11.090718 41 H 4.597017 10.898255 8.947331 7.896067 8.969162 42 H 10.896846 4.585167 3.833820 4.529172 6.147908 43 H 10.699699 5.131884 2.765092 4.511866 7.251407 36 37 38 39 40 36 H 0.000000 37 H 5.542714 0.000000 38 H 6.614439 2.218318 0.000000 39 H 8.330016 4.666293 2.452140 0.000000 40 H 6.542914 6.333896 4.960796 4.305510 0.000000 41 H 4.111088 4.801420 4.302194 4.959648 2.479742 42 H 2.680092 7.085561 8.488793 10.398101 8.890164 43 H 3.317316 6.054691 7.680539 9.790044 9.045050 41 42 43 41 H 0.000000 42 H 6.527235 0.000000 43 H 6.676220 1.782348 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): 0.3150512 0.0583377 0.0552083 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 2801.3845215768 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-83015.chk" B after Tr= 0.000058 -0.000033 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= 37192323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 35. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2623 2491. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 35. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 2842 2597. Error on total polarization charges = 0.00821 SCF Done: E(RAPF) = -1753.54017657 A.U. after 5 cycles NFock= 5 Conv=0.55D-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 0.000000416 -0.000000019 0.000000038 2 9 -0.000001087 -0.000000422 0.000000550 3 9 -0.000000731 0.000000072 -0.000000197 4 8 -0.000000216 -0.000000059 -0.000000089 5 1 -0.000000129 -0.000000081 0.000000135 6 7 -0.000000923 0.000000188 -0.000000552 7 7 -0.000000994 0.000000241 -0.000000616 8 7 -0.000000679 0.000000207 -0.000000515 9 7 0.000000368 0.000000002 0.000000026 10 7 0.000001683 -0.000000054 0.000000455 11 6 -0.000001106 0.000000309 -0.000000598 12 6 -0.000000616 0.000000227 -0.000000572 13 6 -0.000000427 0.000000208 -0.000000454 14 6 -0.000000299 0.000000157 -0.000000185 15 6 -0.000000618 -0.000000130 0.000000085 16 6 -0.000000787 -0.000000182 0.000000160 17 6 -0.000001044 -0.000000381 0.000000313 18 6 -0.000001183 -0.000000323 0.000000340 19 6 -0.000001041 -0.000000220 0.000000192 20 6 -0.000000930 -0.000000058 -0.000000150 21 6 -0.000000144 -0.000000005 -0.000000067 22 6 0.000000231 0.000000103 0.000000025 23 6 0.000000790 0.000000020 0.000000145 24 6 0.000000641 -0.000000003 0.000000135 25 6 0.000000912 -0.000000019 0.000000208 26 6 0.000001245 -0.000000019 0.000000237 27 6 0.000001453 -0.000000007 0.000000339 28 6 0.000001309 -0.000000032 0.000000319 29 6 0.000000954 -0.000000026 0.000000250 30 6 0.000000763 -0.000000020 0.000000201 31 6 0.000001520 -0.000000056 0.000000344 32 1 -0.000001374 0.000000238 -0.000000678 33 1 -0.000000403 0.000000259 -0.000000483 34 1 -0.000000616 -0.000000213 0.000000259 35 1 -0.000001405 -0.000000445 0.000000450 36 1 -0.000000228 0.000000049 -0.000000130 37 1 0.000001011 -0.000000004 0.000000197 38 1 0.000001348 0.000000014 0.000000257 39 1 0.000001702 -0.000000014 0.000000360 40 1 0.000000869 -0.000000061 0.000000251 41 1 0.000000505 -0.000000027 0.000000137 42 1 -0.000000518 0.000000262 -0.000000546 43 1 -0.000000224 0.000000325 -0.000000575 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001702 RMS 0.000000583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000093 RMS 0.000000022 Search for a local minimum. Step number 95 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 95 DE= 4.91D-11 DEPred=-5.84D-12 R=-8.42D+00 Trust test=-8.42D+00 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 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 --- 0.00065 0.00322 0.00481 0.00551 0.00836 Eigenvalues --- 0.01193 0.01507 0.01531 0.01707 0.01786 Eigenvalues --- 0.01818 0.01880 0.01938 0.02027 0.02064 Eigenvalues --- 0.02064 0.02102 0.02127 0.02132 0.02169 Eigenvalues --- 0.02171 0.02182 0.02201 0.02207 0.02278 Eigenvalues --- 0.02299 0.02341 0.02462 0.02481 0.02497 Eigenvalues --- 0.02530 0.03957 0.04540 0.04877 0.05497 Eigenvalues --- 0.05799 0.06286 0.06525 0.07196 0.07357 Eigenvalues --- 0.07718 0.08346 0.09445 0.11961 0.12706 Eigenvalues --- 0.15028 0.15683 0.15850 0.15930 0.15961 Eigenvalues --- 0.15994 0.16003 0.16006 0.16025 0.16068 Eigenvalues --- 0.16195 0.16674 0.18817 0.20779 0.22033 Eigenvalues --- 0.22679 0.22943 0.23032 0.23341 0.23714 Eigenvalues --- 0.23909 0.24265 0.24409 0.24744 0.24982 Eigenvalues --- 0.25043 0.25133 0.25463 0.25826 0.26014 Eigenvalues --- 0.27399 0.28357 0.31683 0.33157 0.34319 Eigenvalues --- 0.34450 0.34663 0.34972 0.35220 0.35326 Eigenvalues --- 0.35358 0.35388 0.35445 0.35538 0.35733 Eigenvalues --- 0.35833 0.35928 0.36304 0.37126 0.39823 Eigenvalues --- 0.40397 0.40931 0.41451 0.41785 0.42385 Eigenvalues --- 0.43117 0.44031 0.44771 0.45549 0.45740 Eigenvalues --- 0.46186 0.46534 0.46791 0.47129 0.48542 Eigenvalues --- 0.49484 0.50012 0.51576 0.51984 0.52214 Eigenvalues --- 0.53291 0.54204 0.54671 0.56009 0.57068 Eigenvalues --- 0.59847 0.66236 1.26351 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-1.11984909D-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: 0.37280 0.62720 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002564 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35230 0.00000 0.00000 0.00000 0.00000 3.35230 R2 3.19339 0.00000 -0.00000 -0.00000 -0.00000 3.19339 R3 2.54305 -0.00000 -0.00000 -0.00000 -0.00000 2.54305 R4 2.58660 0.00000 0.00000 0.00000 0.00000 2.58660 R5 1.82708 -0.00000 -0.00000 -0.00000 -0.00000 1.82708 R6 2.66304 0.00000 0.00000 0.00000 0.00000 2.66304 R7 2.56909 0.00000 0.00000 0.00000 0.00000 2.56909 R8 2.49445 -0.00000 -0.00000 0.00000 -0.00000 2.49445 R9 2.55544 0.00000 0.00000 0.00000 0.00000 2.55544 R10 2.49580 -0.00000 -0.00000 -0.00000 -0.00000 2.49580 R11 2.54688 0.00000 0.00000 -0.00000 0.00000 2.54688 R12 2.72366 -0.00000 -0.00000 0.00000 -0.00000 2.72366 R13 2.53348 -0.00000 0.00000 -0.00000 0.00000 2.53348 R14 2.53435 0.00000 -0.00000 0.00000 -0.00000 2.53435 R15 2.19709 0.00000 0.00000 0.00000 0.00000 2.19709 R16 2.04404 0.00000 -0.00000 -0.00000 -0.00000 2.04404 R17 2.04140 -0.00000 -0.00000 0.00000 -0.00000 2.04140 R18 2.92738 -0.00000 0.00000 -0.00000 -0.00000 2.92738 R19 2.05601 0.00000 0.00000 -0.00000 0.00000 2.05601 R20 2.06534 -0.00000 -0.00000 -0.00000 -0.00000 2.06534 R21 2.96235 -0.00000 -0.00000 -0.00000 -0.00000 2.96235 R22 2.79145 0.00000 0.00000 0.00000 0.00000 2.79145 R23 2.64309 0.00000 -0.00000 0.00000 -0.00000 2.64309 R24 2.63805 0.00000 0.00000 0.00000 0.00000 2.63805 R25 2.62223 -0.00000 0.00000 -0.00000 -0.00000 2.62223 R26 2.04743 -0.00000 -0.00000 0.00000 -0.00000 2.04743 R27 2.64128 0.00000 -0.00000 0.00000 0.00000 2.64128 R28 2.60673 0.00000 0.00000 -0.00000 0.00000 2.60673 R29 2.05862 0.00000 0.00000 -0.00000 0.00000 2.05862 R30 2.58296 -0.00000 -0.00000 -0.00000 -0.00000 2.58296 R31 2.61547 -0.00000 -0.00000 0.00000 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-0.00463 D95 -0.00102 -0.00000 -0.00000 -0.00000 -0.00000 -0.00102 D96 3.14135 -0.00000 0.00000 -0.00000 0.00000 3.14135 D97 3.13867 -0.00000 -0.00000 0.00000 -0.00000 3.13866 D98 -0.00215 -0.00000 -0.00000 -0.00000 -0.00000 -0.00215 D99 0.00130 -0.00000 0.00000 -0.00000 0.00000 0.00130 D100 -3.14099 -0.00000 0.00000 0.00000 0.00000 -3.14099 D101 -3.14107 -0.00000 -0.00000 0.00000 -0.00000 -3.14107 D102 -0.00018 -0.00000 -0.00000 0.00000 -0.00000 -0.00018 D103 0.00045 0.00000 0.00000 0.00000 0.00000 0.00045 D104 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 D105 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14043 D106 0.00003 -0.00000 0.00000 -0.00000 0.00000 0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.007349D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188311 5.347829 7.722858 2 9 0 -0.344097 7.422904 1.453285 3 9 0 2.950011 10.166724 4.809991 4 8 0 2.719526 5.927454 5.037974 5 1 0 1.771466 5.742806 4.994543 6 7 0 5.179231 6.080578 1.628698 7 7 0 4.919257 8.144667 2.520670 8 7 0 4.750544 7.192484 3.465949 9 7 0 1.879735 7.719598 8.749509 10 7 0 -0.096608 9.160463 15.950379 11 6 0 5.173794 7.427117 1.441486 12 6 0 4.904920 5.972067 2.915321 13 6 0 4.413376 7.545208 4.822135 14 6 0 2.912829 7.320034 5.134174 15 6 0 2.012012 8.104088 4.118704 16 6 0 1.196084 7.402880 3.224929 17 6 0 0.435481 8.112361 2.306440 18 6 0 0.408439 9.509767 2.296064 19 6 0 1.248406 10.183504 3.158238 20 6 0 2.047288 9.496759 4.029117 21 6 0 2.560828 7.839703 6.471363 22 6 0 2.201596 7.117191 7.595873 23 6 0 1.753340 5.496160 9.349036 24 6 0 1.635892 6.839037 9.731223 25 6 0 1.266571 7.314691 11.074062 26 6 0 1.078583 6.427624 12.143049 27 6 0 0.727831 6.898030 13.398749 28 6 0 0.560138 8.274456 13.603995 29 6 0 0.748107 9.170787 12.542198 30 6 0 1.098267 8.689875 11.291061 31 6 0 0.198000 8.763485 14.898064 32 1 0 5.368843 7.893629 0.485289 33 1 0 4.809617 5.058638 3.484118 34 1 0 1.179777 6.320360 3.182979 35 1 0 -0.313671 10.013217 1.654321 36 1 0 2.573270 8.916984 6.600304 37 1 0 1.594803 4.613721 9.953841 38 1 0 1.209366 5.359456 12.007197 39 1 0 0.584654 6.206684 14.221905 40 1 0 0.618333 10.235443 12.703557 41 1 0 1.245133 9.375148 10.463885 42 1 0 4.669887 8.593167 4.962550 43 1 0 4.995830 6.929220 5.511919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072946 0.000000 3 F 5.682142 5.444922 0.000000 4 O 2.797633 4.946934 4.251649 0.000000 5 H 2.788094 4.454082 4.581930 0.966850 0.000000 6 N 6.827980 5.686806 5.637964 4.206752 4.801653 7 N 6.507159 5.418778 3.634231 4.011442 4.668787 8 N 5.299912 5.482634 3.727530 2.862970 3.648709 9 N 2.602791 7.633370 4.759592 4.206248 4.244903 10 N 9.351425 14.602948 11.593218 11.724485 11.627571 11 C 7.258937 5.517905 4.878266 4.605122 5.199707 12 C 5.557161 5.638675 5.000659 3.046899 3.767527 13 C 4.265393 5.830751 3.002322 2.352199 3.202821 14 C 3.334037 4.916004 2.865331 1.409220 1.951885 15 C 4.540702 3.622115 2.369006 2.466450 2.529943 16 C 5.043720 2.347612 3.636965 2.790142 2.493681 17 C 6.328715 1.345721 4.100126 4.177555 3.824336 18 C 7.066807 2.373096 3.634695 5.068744 4.830076 19 C 6.715872 3.614394 2.371503 4.879710 4.833778 20 C 5.556729 4.080994 1.368768 3.769568 3.885910 21 C 2.813262 5.813210 2.885594 2.395096 2.683480 22 C 1.773963 6.656230 4.197727 2.868200 2.973359 23 C 1.689869 8.393716 6.621867 4.439006 4.361510 24 C 2.561718 8.531442 6.084319 4.902227 4.863768 25 C 3.993585 9.755271 7.085665 6.361593 6.299706 26 C 4.683540 10.829850 8.441377 7.309237 7.214582 27 C 6.062333 12.004942 9.454587 8.649360 8.547187 28 C 6.767856 12.214031 9.307346 9.140465 9.055343 29 C 6.317851 11.278829 8.101068 8.409464 8.352569 30 C 5.008947 10.023346 6.900313 7.025706 6.984594 31 C 8.192169 13.522319 10.550444 10.565157 10.472823 32 H 8.305377 5.813457 5.451675 5.622426 6.156342 33 H 4.992173 6.022856 5.595410 2.745503 3.461189 34 H 4.751153 2.555315 4.536013 2.442583 1.991339 35 H 8.053130 2.598281 4.542404 6.110880 5.808726 36 H 3.761275 6.102058 2.215627 3.376323 3.646473 37 H 2.422489 9.160257 7.689709 5.211204 5.089271 38 H 4.394773 10.865363 8.828332 7.153549 7.045582 39 H 6.748849 12.859993 10.481458 9.432933 9.314929 40 H 7.152690 11.636377 8.231029 9.040738 8.996800 41 H 4.962067 9.355630 5.958164 6.595524 6.586701 42 H 4.930491 6.230930 2.336094 3.303880 4.065271 43 H 3.907840 6.725404 3.893523 2.531742 3.474447 6 7 8 9 10 6 N 0.000000 7 N 2.263551 0.000000 8 N 2.189885 1.352283 0.000000 9 N 8.017419 6.943905 6.036175 0.000000 10 N 15.570187 14.371772 13.536204 7.604903 0.000000 11 C 1.359502 1.320721 2.081500 8.021444 15.533499 12 C 1.320008 2.208199 1.347753 6.800247 14.321099 13 C 3.595791 2.431462 1.441298 4.676966 12.115561 14 C 4.354445 3.396495 2.485245 3.781214 11.376914 15 C 4.508437 3.317745 2.959168 4.648622 12.064441 16 C 4.490199 3.861120 3.568829 5.575722 12.911128 17 C 5.204867 4.489007 4.561842 6.614625 13.694477 18 C 5.913135 4.718202 5.058884 6.856848 13.668116 19 C 5.884291 4.247176 4.615828 6.142615 12.903277 20 C 5.219327 3.514509 3.596448 5.046630 12.117173 21 C 5.779442 4.611200 3.774422 2.380812 9.932680 22 C 6.748929 5.847997 4.853769 1.340659 8.902499 23 C 8.466515 7.978984 6.816997 2.306314 7.773491 24 C 8.875890 8.029771 7.005686 1.341122 6.860647 25 C 10.297905 9.337638 8.368775 2.437922 5.389211 26 C 11.291029 10.501866 9.453062 3.718488 4.831692 27 C 12.610206 11.724111 10.720516 4.859763 3.508435 28 C 13.021400 11.910452 11.023165 5.061150 2.592651 29 C 12.177386 10.903322 10.114914 4.215569 3.511317 30 C 10.808513 9.582118 8.764342 2.830480 4.833055 31 C 14.425211 13.261715 12.405119 6.459308 1.162649 32 H 2.151857 2.099506 3.123817 8.972263 16.451293 33 H 2.150246 3.234783 2.134740 6.587053 14.010842 34 H 4.297548 4.213130 3.686605 5.782220 13.141608 35 H 6.755611 5.623663 6.073286 7.772606 14.323114 36 H 6.289125 4.769019 4.187912 2.556131 9.726841 37 H 9.181928 8.875337 7.661688 3.343363 7.713118 38 H 11.135218 10.560060 9.426179 4.078259 5.630445 39 H 13.405778 12.627884 11.576572 5.823509 3.489492 40 H 12.677429 11.249910 10.567317 4.853361 3.494077 41 H 10.217233 8.837869 8.125456 2.466302 5.652254 42 H 4.205603 2.495218 2.051398 4.784259 11.990567 43 H 3.979099 3.229666 2.077370 4.562537 11.826784 11 12 13 14 15 11 C 0.000000 12 C 2.088457 0.000000 13 C 3.467127 2.520382 0.000000 14 C 4.331209 3.272423 1.549100 0.000000 15 C 4.197934 3.789797 2.563925 1.567608 0.000000 16 C 4.359292 3.987298 3.594758 2.568909 1.398665 17 C 4.865112 4.992742 4.740678 3.842020 2.402044 18 C 5.270327 5.754749 5.126407 4.372845 2.805244 19 C 5.094466 5.582590 4.443670 3.856694 2.414448 20 C 4.555687 4.672264 3.167934 2.590067 1.395995 21 C 5.683087 4.650619 2.497721 1.477170 2.430248 22 C 6.841526 5.525109 3.573343 2.570400 3.619477 23 C 8.829350 7.179946 5.636240 4.736664 5.850177 24 C 9.032293 7.608856 5.684385 4.795287 5.765604 25 C 10.395458 9.033564 7.003007 6.163802 7.039591 26 C 11.501877 9.999967 8.121921 7.299669 8.250572 27 C 12.768033 11.322886 9.357371 8.558943 9.445790 28 C 13.035737 11.765453 9.617708 8.842168 9.597277 29 C 12.076957 10.963013 8.699199 7.936631 8.584320 30 C 10.733993 9.593232 7.358479 6.563258 7.254019 31 C 14.409160 13.173201 10.989901 10.236571 10.950802 32 H 1.081662 3.132520 4.454498 5.288966 4.951194 33 H 3.148755 1.080261 2.851372 3.381479 4.183785 34 H 4.495540 3.750952 3.826650 2.794635 2.179423 35 H 6.070048 6.719725 6.202507 5.456457 3.889313 36 H 5.966224 5.261960 2.903385 2.194330 2.670983 37 H 9.653215 7.895742 6.547700 5.682474 6.812162 38 H 11.472844 9.833342 8.165065 7.347386 8.390803 39 H 13.634102 12.106138 10.237500 9.447052 10.378447 40 H 12.468888 11.504815 9.151859 8.429702 8.954592 41 H 10.031594 9.052945 6.724268 5.950673 6.516519 42 H 3.743191 3.334149 1.087995 2.176597 2.831179 43 H 4.104631 2.768885 1.092930 2.152747 3.496361 16 17 18 19 20 16 C 0.000000 17 C 1.387625 0.000000 18 C 2.433546 1.397706 0.000000 19 C 2.781916 2.382445 1.379424 0.000000 20 C 2.399083 2.735342 2.385260 1.366844 0.000000 21 C 3.548615 4.683804 4.985480 4.265285 2.995685 22 C 4.494199 5.664594 6.085048 5.477541 4.290443 23 C 6.438229 7.627543 8.225704 7.781525 6.662787 24 C 6.545472 7.628220 7.995062 7.385102 6.304502 25 C 7.849945 8.842974 9.088894 8.419661 7.416347 26 C 8.972056 10.000540 10.339816 9.739728 8.728910 27 C 10.197096 11.162410 11.410206 10.767238 9.812461 28 C 10.434994 11.299406 11.376217 10.641054 9.766470 29 C 9.494087 10.295083 10.257365 9.451698 8.617812 30 C 8.168746 9.027526 9.058590 8.270204 7.368008 31 C 11.794469 12.610685 12.625832 11.871955 11.049506 32 H 5.015813 5.263316 5.522356 5.419059 5.114829 33 H 4.315120 5.463077 6.371372 6.249214 5.255892 34 H 1.083455 2.129217 3.399102 3.863833 3.399712 35 H 3.400005 2.144701 1.089376 2.175051 3.388291 36 H 3.947443 4.863623 4.854314 3.899635 2.687713 37 H 7.294974 8.489244 9.166257 8.793333 7.690980 38 H 9.016873 10.113460 10.591160 10.078544 9.026027 39 H 11.078728 12.067815 12.376069 11.775414 10.810033 40 H 9.909673 10.613245 10.434873 9.566233 8.822329 41 H 7.502982 8.294220 8.211667 7.350233 6.485714 42 H 4.062439 5.021582 5.109818 4.182254 2.926739 43 H 4.460128 5.698395 6.168071 5.493029 4.181490 21 22 23 24 25 21 C 0.000000 22 C 1.384049 0.000000 23 C 3.798056 2.429456 0.000000 24 C 3.533203 2.226457 1.401135 0.000000 25 C 4.809946 3.607087 2.553373 1.471687 0.000000 26 C 6.029846 4.734287 3.021495 2.509334 1.401771 27 C 7.227400 5.991110 4.406483 3.778731 2.422400 28 C 7.420662 6.334918 5.219899 4.268026 2.796562 29 C 6.474008 5.549416 4.970881 3.758564 2.422668 30 C 5.107971 4.164744 3.794786 2.479463 1.402336 31 C 8.800320 7.748979 6.624667 5.698007 4.226564 32 H 6.612181 7.822705 9.868421 10.026684 11.370397 33 H 4.659936 5.286392 6.627934 7.229707 8.674688 34 H 3.876748 4.599205 6.247282 6.584570 7.953956 35 H 6.015879 7.072169 9.158874 8.894524 9.925257 36 H 1.085042 2.090109 4.464286 3.872879 4.928419 37 H 4.844359 3.492217 1.081491 2.236801 2.942426 38 H 6.214783 4.851179 2.716692 2.747934 2.167247 39 H 8.163511 6.880976 5.061178 4.655233 3.406113 40 H 6.953640 6.190207 5.916237 4.626638 3.406796 41 H 4.475363 3.773418 4.067887 2.668585 2.149013 42 H 2.700436 3.899404 6.110561 5.917968 7.111093 43 H 2.771056 3.490837 5.224066 5.394427 6.707712 26 27 28 29 30 26 C 0.000000 27 C 1.386035 0.000000 28 C 2.411211 1.401712 0.000000 29 C 2.791680 2.428892 1.402197 0.000000 30 C 2.417447 2.791108 2.410772 1.385363 0.000000 31 C 3.717766 2.451242 1.430002 2.453288 3.718383 32 H 12.508352 13.758186 13.977451 12.975030 11.646311 33 H 9.527425 10.878615 11.437285 10.744973 9.375946 34 H 8.961283 10.242067 10.620736 9.793174 8.447618 35 H 11.171762 12.195111 12.107087 10.971915 9.829118 36 H 6.257238 7.328075 7.315548 6.221072 4.922440 37 H 2.889525 4.223399 5.272109 5.308798 4.318534 38 H 1.084686 2.129673 3.386516 3.876240 3.408356 39 H 2.148121 1.084455 2.158262 3.410871 3.875549 40 H 3.876273 3.410808 2.158622 1.084606 2.148083 41 H 3.396355 3.875196 3.397210 2.146668 1.084153 42 H 8.315444 9.464817 9.574247 8.553658 7.267454 43 H 7.718051 8.967658 9.325596 8.514259 7.189534 31 32 33 34 35 31 C 0.000000 32 H 15.336961 0.000000 33 H 12.855780 4.164478 0.000000 34 H 12.007330 5.225035 3.854655 0.000000 35 H 13.312415 6.176590 7.358266 4.266659 0.000000 36 H 8.632398 6.801169 5.440469 4.512471 5.830858 37 H 6.604312 10.707692 7.238115 6.994958 10.083594 38 H 4.579016 12.509103 9.257169 8.876431 11.452475 39 H 2.672812 14.643390 11.596050 11.055540 13.162099 40 H 2.675669 13.316814 11.373840 10.309438 11.090701 41 H 4.597017 10.898269 8.947343 7.896049 8.969137 42 H 10.896845 4.585167 3.833820 4.529172 6.147908 43 H 10.699693 5.131884 2.765091 4.511866 7.251407 36 37 38 39 40 36 H 0.000000 37 H 5.542715 0.000000 38 H 6.614434 2.218321 0.000000 39 H 8.330013 4.666293 2.452140 0.000000 40 H 6.542921 6.333892 4.960796 4.305510 0.000000 41 H 4.111097 4.801416 4.302194 4.959648 2.479742 42 H 2.680093 7.085557 8.488766 10.398081 8.890184 43 H 3.317317 6.054684 7.680502 9.790015 9.045068 41 42 43 41 H 0.000000 42 H 6.527260 0.000000 43 H 6.676246 1.782348 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): 0.3150512 0.0583377 0.0552083 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 2801.3843991282 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-83015.chk" B after Tr= -0.000036 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= 37192323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 35. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2270 199. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 35. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3189 1093. Error on total polarization charges = 0.00821 SCF Done: E(RAPF) = -1753.54017657 A.U. after 5 cycles NFock= 5 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 0.000000449 0.000000025 0.000000050 2 9 -0.000001116 -0.000000448 0.000000526 3 9 -0.000000729 0.000000068 -0.000000204 4 8 -0.000000180 0.000000030 -0.000000074 5 1 -0.000000176 -0.000000100 0.000000126 6 7 -0.000000909 0.000000253 -0.000000612 7 7 -0.000000986 0.000000213 -0.000000570 8 7 -0.000000667 0.000000259 -0.000000535 9 7 0.000000370 0.000000025 0.000000047 10 7 0.000001689 -0.000000061 0.000000421 11 6 -0.000001117 0.000000231 -0.000000623 12 6 -0.000000633 0.000000254 -0.000000516 13 6 -0.000000430 0.000000223 -0.000000482 14 6 -0.000000330 0.000000065 -0.000000166 15 6 -0.000000648 -0.000000125 0.000000017 16 6 -0.000000738 -0.000000207 0.000000211 17 6 -0.000001010 -0.000000289 0.000000356 18 6 -0.000001192 -0.000000326 0.000000329 19 6 -0.000001139 -0.000000233 0.000000088 20 6 -0.000000860 -0.000000096 -0.000000035 21 6 -0.000000121 0.000000038 -0.000000096 22 6 0.000000195 0.000000009 0.000000020 23 6 0.000000769 -0.000000002 0.000000133 24 6 0.000000681 -0.000000001 0.000000123 25 6 0.000000899 -0.000000003 0.000000197 26 6 0.000001228 -0.000000013 0.000000259 27 6 0.000001431 -0.000000026 0.000000315 28 6 0.000001308 -0.000000043 0.000000319 29 6 0.000000983 -0.000000029 0.000000250 30 6 0.000000783 -0.000000021 0.000000184 31 6 0.000001509 -0.000000036 0.000000407 32 1 -0.000001375 0.000000239 -0.000000673 33 1 -0.000000399 0.000000236 -0.000000486 34 1 -0.000000618 -0.000000210 0.000000237 35 1 -0.000001383 -0.000000446 0.000000467 36 1 -0.000000230 0.000000050 -0.000000116 37 1 0.000001002 0.000000003 0.000000194 38 1 0.000001334 0.000000005 0.000000251 39 1 0.000001689 -0.000000017 0.000000362 40 1 0.000000881 -0.000000043 0.000000259 41 1 0.000000522 -0.000000027 0.000000149 42 1 -0.000000530 0.000000261 -0.000000544 43 1 -0.000000207 0.000000315 -0.000000569 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001689 RMS 0.000000582 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 0.000000010 Search for a local minimum. Step number 96 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 96 DE= -5.41D-11 DEPred=-1.01D-11 R= 5.37D+00 Trust test= 5.37D+00 RLast= 8.07D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 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 --- 0.00064 0.00329 0.00481 0.00552 0.00841 Eigenvalues --- 0.01192 0.01504 0.01531 0.01708 0.01786 Eigenvalues --- 0.01818 0.01869 0.01932 0.02026 0.02064 Eigenvalues --- 0.02064 0.02101 0.02127 0.02132 0.02169 Eigenvalues --- 0.02172 0.02179 0.02201 0.02208 0.02250 Eigenvalues --- 0.02299 0.02342 0.02463 0.02481 0.02495 Eigenvalues --- 0.02530 0.03956 0.04551 0.04878 0.05497 Eigenvalues --- 0.05800 0.06281 0.06527 0.07185 0.07355 Eigenvalues --- 0.07721 0.08346 0.09454 0.11932 0.12695 Eigenvalues --- 0.14998 0.15685 0.15857 0.15931 0.15961 Eigenvalues --- 0.15994 0.16004 0.16006 0.16026 0.16070 Eigenvalues --- 0.16186 0.16650 0.18789 0.20766 0.22033 Eigenvalues --- 0.22674 0.22937 0.23028 0.23354 0.23719 Eigenvalues --- 0.23910 0.24268 0.24422 0.24752 0.24978 Eigenvalues --- 0.25039 0.25143 0.25465 0.25826 0.26016 Eigenvalues --- 0.27400 0.28358 0.31676 0.33164 0.34320 Eigenvalues --- 0.34450 0.34660 0.34972 0.35220 0.35326 Eigenvalues --- 0.35357 0.35386 0.35444 0.35538 0.35737 Eigenvalues --- 0.35835 0.35927 0.36309 0.37138 0.39829 Eigenvalues --- 0.40435 0.40859 0.41414 0.41751 0.42383 Eigenvalues --- 0.43121 0.44064 0.44814 0.45561 0.45743 Eigenvalues --- 0.46161 0.46528 0.46795 0.47115 0.48552 Eigenvalues --- 0.49478 0.50013 0.51542 0.51964 0.52216 Eigenvalues --- 0.53285 0.54208 0.54654 0.56010 0.57064 Eigenvalues --- 0.59855 0.66250 1.26346 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-1.71185057D-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: 0.71094 0.28906 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000739 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35230 0.00000 -0.00000 0.00000 -0.00000 3.35230 R2 3.19339 0.00000 0.00000 0.00000 0.00000 3.19339 R3 2.54305 0.00000 0.00000 -0.00000 -0.00000 2.54304 R4 2.58660 0.00000 -0.00000 0.00000 0.00000 2.58660 R5 1.82708 0.00000 0.00000 -0.00000 0.00000 1.82708 R6 2.66304 -0.00000 -0.00000 0.00000 -0.00000 2.66304 R7 2.56909 -0.00000 -0.00000 0.00000 -0.00000 2.56909 R8 2.49445 0.00000 0.00000 -0.00000 0.00000 2.49445 R9 2.55544 -0.00000 -0.00000 -0.00000 -0.00000 2.55544 R10 2.49580 0.00000 0.00000 -0.00000 0.00000 2.49580 R11 2.54688 -0.00000 -0.00000 0.00000 -0.00000 2.54688 R12 2.72366 -0.00000 0.00000 -0.00000 -0.00000 2.72366 R13 2.53348 -0.00000 -0.00000 -0.00000 -0.00000 2.53348 R14 2.53435 0.00000 0.00000 0.00000 0.00000 2.53435 R15 2.19709 -0.00000 -0.00000 -0.00000 -0.00000 2.19709 R16 2.04404 -0.00000 0.00000 -0.00000 -0.00000 2.04404 R17 2.04140 0.00000 0.00000 0.00000 0.00000 2.04140 R18 2.92738 -0.00000 0.00000 -0.00000 -0.00000 2.92738 R19 2.05601 -0.00000 -0.00000 -0.00000 -0.00000 2.05601 R20 2.06534 0.00000 0.00000 -0.00000 0.00000 2.06534 R21 2.96235 -0.00000 0.00000 -0.00000 0.00000 2.96235 R22 2.79145 0.00000 -0.00000 0.00000 -0.00000 2.79145 R23 2.64309 -0.00000 0.00000 -0.00000 -0.00000 2.64309 R24 2.63805 0.00000 -0.00000 0.00000 0.00000 2.63805 R25 2.62223 -0.00000 0.00000 -0.00000 -0.00000 2.62223 R26 2.04743 -0.00000 0.00000 -0.00000 -0.00000 2.04743 R27 2.64128 -0.00000 -0.00000 -0.00000 -0.00000 2.64128 R28 2.60673 -0.00000 -0.00000 -0.00000 -0.00000 2.60673 R29 2.05862 -0.00000 -0.00000 -0.00000 -0.00000 2.05862 R30 2.58296 0.00000 0.00000 -0.00000 0.00000 2.58296 R31 2.61547 0.00000 0.00000 0.00000 0.00000 2.61547 R32 2.05043 0.00000 -0.00000 0.00000 0.00000 2.05043 R33 2.64776 0.00000 0.00000 0.00000 0.00000 2.64776 R34 2.04372 0.00000 -0.00000 0.00000 0.00000 2.04372 R35 2.78109 0.00000 0.00000 0.00000 0.00000 2.78109 R36 2.64896 0.00000 0.00000 0.00000 0.00000 2.64896 R37 2.65003 0.00000 0.00000 0.00000 0.00000 2.65003 R38 2.61923 0.00000 -0.00000 0.00000 -0.00000 2.61923 R39 2.04976 0.00000 -0.00000 -0.00000 -0.00000 2.04976 R40 2.64885 0.00000 -0.00000 0.00000 0.00000 2.64885 R41 2.04932 0.00000 0.00000 -0.00000 0.00000 2.04932 R42 2.64977 0.00000 -0.00000 0.00000 0.00000 2.64977 R43 2.70231 0.00000 0.00000 0.00000 0.00000 2.70231 R44 2.61796 0.00000 -0.00000 0.00000 0.00000 2.61796 R45 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R46 2.04875 -0.00000 -0.00000 0.00000 -0.00000 2.04875 A1 1.55406 0.00000 0.00000 -0.00000 0.00000 1.55406 A2 1.90318 0.00000 0.00000 -0.00000 0.00000 1.90318 A3 1.78730 -0.00000 0.00000 -0.00000 -0.00000 1.78730 A4 1.78511 0.00000 -0.00000 0.00000 0.00000 1.78511 A5 1.91530 -0.00000 0.00000 -0.00000 -0.00000 1.91530 A6 2.11135 -0.00000 0.00000 -0.00000 -0.00000 2.11135 A7 2.25599 0.00000 -0.00000 0.00000 0.00000 2.25599 A8 1.95899 -0.00000 0.00000 -0.00000 0.00000 1.95899 A9 2.01127 -0.00000 0.00000 -0.00000 -0.00000 2.01127 A10 2.15100 0.00000 0.00000 -0.00000 -0.00000 2.15100 A11 2.12089 0.00000 -0.00000 0.00000 0.00000 2.12089 A12 1.92579 -0.00000 -0.00000 0.00000 0.00000 1.92579 A13 2.21563 -0.00000 -0.00000 0.00000 -0.00000 2.21563 A14 2.14177 0.00000 0.00000 -0.00000 0.00000 2.14177 A15 1.96121 0.00000 -0.00000 -0.00000 -0.00000 1.96121 A16 1.87759 -0.00000 -0.00000 0.00000 -0.00000 1.87759 A17 1.90844 0.00000 0.00000 0.00000 0.00000 1.90844 A18 1.92025 -0.00000 -0.00000 0.00000 0.00000 1.92025 A19 1.88301 -0.00000 0.00000 -0.00000 -0.00000 1.88301 A20 1.91322 0.00000 0.00000 -0.00000 -0.00000 1.91322 A21 1.83668 0.00000 0.00000 -0.00000 0.00000 1.83668 A22 1.95111 -0.00000 -0.00000 -0.00000 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0.00000 0.07438 D59 3.14136 0.00000 0.00000 -0.00000 -0.00000 3.14136 D60 -0.05974 -0.00000 0.00000 -0.00000 -0.00000 -0.05975 D61 0.06246 -0.00000 0.00000 -0.00000 0.00000 0.06246 D62 -3.13865 -0.00000 0.00000 -0.00000 -0.00000 -3.13865 D63 -3.11027 -0.00000 -0.00000 0.00000 0.00000 -3.11027 D64 0.09459 -0.00000 0.00000 0.00000 0.00000 0.09459 D65 0.09164 0.00000 -0.00000 0.00000 0.00000 0.09164 D66 -2.98669 0.00000 0.00000 0.00000 0.00000 -2.98669 D67 -0.04002 -0.00000 0.00000 -0.00000 -0.00000 -0.04002 D68 3.03529 -0.00000 -0.00000 -0.00000 -0.00000 3.03529 D69 3.05567 0.00000 -0.00000 -0.00000 -0.00000 3.05567 D70 -0.04259 0.00000 -0.00000 -0.00000 -0.00000 -0.04259 D71 0.07943 -0.00000 0.00000 0.00000 0.00000 0.07943 D72 -3.11919 -0.00000 0.00000 0.00000 0.00000 -3.11919 D73 -3.07156 -0.00000 -0.00000 0.00000 0.00000 -3.07156 D74 0.01300 -0.00000 0.00000 0.00000 0.00000 0.01300 D75 0.00590 0.00000 -0.00000 -0.00000 -0.00000 0.00590 D76 3.13674 0.00000 0.00000 -0.00000 0.00000 3.13674 D77 -3.12697 -0.00000 -0.00000 -0.00000 -0.00000 -3.12698 D78 0.00386 -0.00000 -0.00000 0.00000 -0.00000 0.00386 D79 -3.07755 -0.00000 -0.00001 0.00000 -0.00001 -3.07756 D80 0.06395 -0.00000 -0.00001 0.00000 -0.00001 0.06394 D81 0.07536 -0.00000 -0.00001 -0.00000 -0.00001 0.07535 D82 -3.06633 -0.00000 -0.00001 -0.00000 -0.00001 -3.06634 D83 -3.13895 0.00000 -0.00000 -0.00000 -0.00000 -3.13895 D84 0.00829 -0.00000 -0.00000 0.00000 -0.00000 0.00829 D85 0.00274 0.00000 -0.00000 -0.00000 -0.00000 0.00274 D86 -3.13321 -0.00000 -0.00000 -0.00000 -0.00000 -3.13321 D87 3.13923 0.00000 0.00000 -0.00000 0.00000 3.13923 D88 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D89 -0.00245 0.00000 0.00000 0.00000 0.00000 -0.00245 D90 3.14026 -0.00000 0.00000 0.00000 0.00000 3.14026 D91 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D92 -3.14069 -0.00000 -0.00000 -0.00000 -0.00000 -3.14069 D93 3.13505 0.00000 0.00000 0.00000 0.00000 3.13505 D94 -0.00463 0.00000 0.00000 -0.00000 0.00000 -0.00463 D95 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D96 3.14135 0.00000 -0.00000 -0.00000 -0.00000 3.14135 D97 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D98 -0.00215 0.00000 0.00000 0.00000 0.00000 -0.00215 D99 0.00130 0.00000 -0.00000 -0.00000 -0.00000 0.00130 D100 -3.14099 0.00000 -0.00000 -0.00000 -0.00000 -3.14099 D101 -3.14107 0.00000 0.00000 -0.00000 0.00000 -3.14107 D102 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D103 0.00045 -0.00000 -0.00000 0.00000 -0.00000 0.00045 D104 3.14091 -0.00000 -0.00000 -0.00000 -0.00000 3.14091 D105 -3.14043 -0.00000 -0.00000 -0.00000 -0.00000 -3.14044 D106 0.00003 0.00000 -0.00000 -0.00000 -0.00000 0.00003 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=-1.267077D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188315 5.347829 7.722858 2 9 0 -0.344099 7.422898 1.453288 3 9 0 2.950008 10.166724 4.809990 4 8 0 2.719530 5.927453 5.037975 5 1 0 1.771470 5.742804 4.994544 6 7 0 5.179232 6.080582 1.628696 7 7 0 4.919256 8.144670 2.520669 8 7 0 4.750545 7.192486 3.465947 9 7 0 1.879736 7.719598 8.749509 10 7 0 -0.096611 9.160465 15.950377 11 6 0 5.173793 7.427121 1.441485 12 6 0 4.904922 5.972070 2.915320 13 6 0 4.413377 7.545210 4.822134 14 6 0 2.912831 7.320034 5.134175 15 6 0 2.012011 8.104087 4.118704 16 6 0 1.196084 7.402877 3.224931 17 6 0 0.435479 8.112357 2.306442 18 6 0 0.408435 9.509763 2.296066 19 6 0 1.248401 10.183501 3.158239 20 6 0 2.047286 9.496758 4.029117 21 6 0 2.560830 7.839702 6.471363 22 6 0 2.201599 7.117191 7.595873 23 6 0 1.753343 5.496160 9.349036 24 6 0 1.635893 6.839037 9.731223 25 6 0 1.266571 7.314691 11.074062 26 6 0 1.078570 6.427623 12.143046 27 6 0 0.727817 6.898030 13.398746 28 6 0 0.560137 8.274457 13.603995 29 6 0 0.748119 9.170789 12.542200 30 6 0 1.098279 8.689876 11.291063 31 6 0 0.197999 8.763486 14.898063 32 1 0 5.368840 7.893633 0.485287 33 1 0 4.809621 5.058641 3.484116 34 1 0 1.179778 6.320357 3.182981 35 1 0 -0.313677 10.013211 1.654324 36 1 0 2.573271 8.916984 6.600304 37 1 0 1.594807 4.613721 9.953842 38 1 0 1.209343 5.359454 12.007192 39 1 0 0.584630 6.206683 14.221899 40 1 0 0.618355 10.235446 12.703561 41 1 0 1.245156 9.375149 10.463889 42 1 0 4.669887 8.593169 4.962548 43 1 0 4.995833 6.929223 5.511917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072944 0.000000 3 F 5.682142 5.444922 0.000000 4 O 2.797634 4.946934 4.251649 0.000000 5 H 2.788093 4.454081 4.581930 0.966850 0.000000 6 N 6.827981 5.686806 5.637963 4.206752 4.801652 7 N 6.507160 5.418778 3.634231 4.011442 4.668787 8 N 5.299913 5.482634 3.727529 2.862970 3.648709 9 N 2.602791 7.633368 4.759592 4.206248 4.244902 10 N 9.351425 14.602944 11.593217 11.724485 11.627571 11 C 7.258938 5.517906 4.878265 4.605122 5.199707 12 C 5.557163 5.638675 5.000659 3.046899 3.767527 13 C 4.265394 5.830751 3.002322 2.352199 3.202821 14 C 3.334037 4.916004 2.865331 1.409220 1.951885 15 C 4.540701 3.622115 2.369006 2.466450 2.529943 16 C 5.043719 2.347612 3.636965 2.790142 2.493681 17 C 6.328713 1.345721 4.100126 4.177555 3.824336 18 C 7.066806 2.373096 3.634695 5.068744 4.830075 19 C 6.715871 3.614394 2.371503 4.879710 4.833778 20 C 5.556728 4.080994 1.368768 3.769568 3.885910 21 C 2.813262 5.813210 2.885594 2.395096 2.683480 22 C 1.773963 6.656229 4.197727 2.868200 2.973359 23 C 1.689869 8.393713 6.621867 4.439007 4.361509 24 C 2.561718 8.531439 6.084319 4.902227 4.863767 25 C 3.993585 9.755268 7.085665 6.361593 6.299705 26 C 4.683540 10.829841 8.441378 7.309237 7.214580 27 C 6.062333 12.004934 9.454588 8.649360 8.547185 28 C 6.767856 12.214027 9.307345 9.140465 9.055343 29 C 6.317851 11.278830 8.101066 8.409464 8.352570 30 C 5.008947 10.023348 6.900311 7.025707 6.984596 31 C 8.192169 13.522315 10.550443 10.565157 10.472823 32 H 8.305378 5.813458 5.451674 5.622426 6.156341 33 H 4.992175 6.022856 5.595410 2.745503 3.461189 34 H 4.751152 2.555315 4.536013 2.442583 1.991338 35 H 8.053128 2.598281 4.542404 6.110880 5.808725 36 H 3.761275 6.102058 2.215628 3.376323 3.646474 37 H 2.422489 9.160254 7.689710 5.211204 5.089271 38 H 4.394773 10.865351 8.828334 7.153550 7.045578 39 H 6.748849 12.859982 10.481458 9.432933 9.314926 40 H 7.152690 11.636382 8.231026 9.040739 8.996802 41 H 4.962067 9.355637 5.958162 6.595524 6.586705 42 H 4.930491 6.230930 2.336094 3.303880 4.065271 43 H 3.907841 6.725404 3.893523 2.531742 3.474447 6 7 8 9 10 6 N 0.000000 7 N 2.263551 0.000000 8 N 2.189885 1.352282 0.000000 9 N 8.017420 6.943905 6.036175 0.000000 10 N 15.570188 14.371772 13.536205 7.604903 0.000000 11 C 1.359502 1.320721 2.081500 8.021444 15.533499 12 C 1.320008 2.208199 1.347753 6.800248 14.321100 13 C 3.595791 2.431462 1.441298 4.676967 12.115561 14 C 4.354445 3.396495 2.485245 3.781214 11.376914 15 C 4.508436 3.317745 2.959168 4.648621 12.064440 16 C 4.490200 3.861120 3.568829 5.575720 12.911126 17 C 5.204867 4.489008 4.561842 6.614624 13.694474 18 C 5.913135 4.718202 5.058884 6.856846 13.668112 19 C 5.884291 4.247176 4.615828 6.142614 12.903273 20 C 5.219326 3.514508 3.596448 5.046630 12.117171 21 C 5.779442 4.611200 3.774422 2.380811 9.932679 22 C 6.748930 5.847997 4.853770 1.340659 8.902499 23 C 8.466517 7.978985 6.816999 2.306314 7.773491 24 C 8.875891 8.029772 7.005687 1.341122 6.860647 25 C 10.297906 9.337639 8.368776 2.437922 5.389211 26 C 11.291032 10.501869 9.453066 3.718488 4.831692 27 C 12.610210 11.724113 10.720519 4.859763 3.508435 28 C 13.021401 11.910452 11.023166 5.061150 2.592651 29 C 12.177385 10.903320 10.114912 4.215568 3.511317 30 C 10.808512 9.582115 8.764340 2.830479 4.833055 31 C 14.425212 13.261715 12.405119 6.459308 1.162649 32 H 2.151857 2.099506 3.123817 8.972263 16.451293 33 H 2.150246 3.234783 2.134740 6.587054 14.010843 34 H 4.297549 4.213131 3.686605 5.782219 13.141605 35 H 6.755611 5.623663 6.073287 7.772604 14.323109 36 H 6.289125 4.769019 4.187912 2.556131 9.726840 37 H 9.181930 8.875338 7.661690 3.343363 7.713119 38 H 11.135224 10.560066 9.426186 4.078260 5.630445 39 H 13.405783 12.627888 11.576577 5.823509 3.489492 40 H 12.677426 11.249906 10.567313 4.853360 3.494077 41 H 10.217229 8.837864 8.125452 2.466301 5.652254 42 H 4.205603 2.495218 2.051398 4.784260 11.990568 43 H 3.979099 3.229666 2.077370 4.562538 11.826786 11 12 13 14 15 11 C 0.000000 12 C 2.088457 0.000000 13 C 3.467127 2.520382 0.000000 14 C 4.331209 3.272423 1.549100 0.000000 15 C 4.197934 3.789797 2.563925 1.567608 0.000000 16 C 4.359292 3.987298 3.594759 2.568909 1.398665 17 C 4.865112 4.992742 4.740679 3.842020 2.402044 18 C 5.270327 5.754749 5.126407 4.372845 2.805244 19 C 5.094465 5.582590 4.443670 3.856694 2.414448 20 C 4.555687 4.672264 3.167934 2.590067 1.395995 21 C 5.683087 4.650620 2.497721 1.477170 2.430247 22 C 6.841527 5.525110 3.573344 2.570400 3.619476 23 C 8.829352 7.179947 5.636242 4.736664 5.850176 24 C 9.032294 7.608858 5.684386 4.795287 5.765603 25 C 10.395459 9.033565 7.003008 6.163802 7.039590 26 C 11.501880 9.999971 8.121926 7.299670 8.250569 27 C 12.768036 11.322890 9.357375 8.558943 9.445787 28 C 13.035737 11.765454 9.617709 8.842168 9.597275 29 C 12.076955 10.963012 8.699197 7.936631 8.584320 30 C 10.733991 9.593231 7.358477 6.563257 7.254019 31 C 14.409160 13.173203 10.989902 10.236571 10.950800 32 H 1.081662 3.132520 4.454498 5.288966 4.951193 33 H 3.148755 1.080261 2.851372 3.381479 4.183785 34 H 4.495541 3.750952 3.826650 2.794635 2.179423 35 H 6.070048 6.719725 6.202507 5.456457 3.889313 36 H 5.966224 5.261960 2.903385 2.194330 2.670983 37 H 9.653216 7.895744 6.547701 5.682474 6.812162 38 H 11.472849 9.833348 8.165073 7.347388 8.390800 39 H 13.634107 12.106143 10.237506 9.447052 10.378444 40 H 12.468884 11.504812 9.151855 8.429701 8.954593 41 H 10.031590 9.052941 6.724262 5.950672 6.516521 42 H 3.743191 3.334149 1.087995 2.176597 2.831179 43 H 4.104631 2.768885 1.092930 2.152747 3.496361 16 17 18 19 20 16 C 0.000000 17 C 1.387625 0.000000 18 C 2.433546 1.397706 0.000000 19 C 2.781916 2.382445 1.379424 0.000000 20 C 2.399083 2.735342 2.385260 1.366844 0.000000 21 C 3.548615 4.683804 4.985480 4.265284 2.995684 22 C 4.494198 5.664593 6.085046 5.477540 4.290443 23 C 6.438228 7.627541 8.225702 7.781523 6.662786 24 C 6.545470 7.628217 7.995060 7.385100 6.304501 25 C 7.849943 8.842971 9.088891 8.419658 7.416345 26 C 8.972051 10.000533 10.339810 9.739723 8.728908 27 C 10.197091 11.162404 11.410199 10.767233 9.812458 28 C 10.434991 11.299403 11.376213 10.641051 9.766469 29 C 9.494087 10.295084 10.257365 9.451697 8.617811 30 C 8.168747 9.027527 9.058591 8.270204 7.368008 31 C 11.794467 12.610681 12.625828 11.871952 11.049504 32 H 5.015813 5.263316 5.522357 5.419058 5.114828 33 H 4.315120 5.463077 6.371372 6.249214 5.255892 34 H 1.083455 2.129217 3.399102 3.863833 3.399712 35 H 3.400005 2.144701 1.089376 2.175051 3.388290 36 H 3.947443 4.863623 4.854314 3.899635 2.687713 37 H 7.294972 8.489241 9.166255 8.793331 7.690979 38 H 9.016865 10.113450 10.591151 10.078538 9.026024 39 H 11.078721 12.067806 12.376060 11.775408 10.810030 40 H 9.909675 10.613248 10.434876 9.566234 8.822329 41 H 7.502985 8.294225 8.211672 7.350236 6.485715 42 H 4.062440 5.021582 5.109818 4.182254 2.926739 43 H 4.460128 5.698395 6.168071 5.493030 4.181491 21 22 23 24 25 21 C 0.000000 22 C 1.384049 0.000000 23 C 3.798056 2.429456 0.000000 24 C 3.533203 2.226457 1.401135 0.000000 25 C 4.809946 3.607087 2.553374 1.471687 0.000000 26 C 6.029846 4.734287 3.021495 2.509335 1.401771 27 C 7.227401 5.991110 4.406483 3.778731 2.422400 28 C 7.420662 6.334918 5.219899 4.268026 2.796562 29 C 6.474007 5.549416 4.970882 3.758564 2.422668 30 C 5.107971 4.164743 3.794786 2.479463 1.402336 31 C 8.800319 7.748979 6.624667 5.698007 4.226564 32 H 6.612181 7.822705 9.868422 10.026684 11.370398 33 H 4.659936 5.286393 6.627936 7.229709 8.674689 34 H 3.876748 4.599204 6.247281 6.584568 7.953954 35 H 6.015879 7.072168 9.158871 8.894521 9.925254 36 H 1.085042 2.090109 4.464286 3.872879 4.928419 37 H 4.844359 3.492216 1.081491 2.236801 2.942426 38 H 6.214785 4.851180 2.716692 2.747935 2.167247 39 H 8.163512 6.880976 5.061178 4.655233 3.406113 40 H 6.953639 6.190206 5.916238 4.626638 3.406796 41 H 4.475362 3.773417 4.067888 2.668585 2.149013 42 H 2.700436 3.899405 6.110562 5.917969 7.111094 43 H 2.771056 3.490838 5.224068 5.394429 6.707714 26 27 28 29 30 26 C 0.000000 27 C 1.386035 0.000000 28 C 2.411211 1.401712 0.000000 29 C 2.791680 2.428892 1.402197 0.000000 30 C 2.417447 2.791108 2.410772 1.385363 0.000000 31 C 3.717766 2.451242 1.430002 2.453288 3.718383 32 H 12.508355 13.758189 13.977451 12.975028 11.646309 33 H 9.527430 10.878619 11.437287 10.744973 9.375945 34 H 8.961278 10.242062 10.620734 9.793175 8.447619 35 H 11.171754 12.195102 12.107082 10.971915 9.829119 36 H 6.257239 7.328076 7.315547 6.221071 4.922439 37 H 2.889525 4.223399 5.272110 5.308799 4.318535 38 H 1.084686 2.129673 3.386516 3.876240 3.408356 39 H 2.148121 1.084455 2.158262 3.410871 3.875549 40 H 3.876273 3.410808 2.158622 1.084606 2.148083 41 H 3.396355 3.875196 3.397210 2.146668 1.084153 42 H 8.315449 9.464821 9.574248 8.553656 7.267451 43 H 7.718058 8.967664 9.325598 8.514257 7.189531 31 32 33 34 35 31 C 0.000000 32 H 15.336961 0.000000 33 H 12.855782 4.164478 0.000000 34 H 12.007328 5.225035 3.854655 0.000000 35 H 13.312410 6.176590 7.358266 4.266658 0.000000 36 H 8.632397 6.801169 5.440469 4.512471 5.830858 37 H 6.604313 10.707693 7.238117 6.994957 10.083591 38 H 4.579016 12.509108 9.257176 8.876424 11.452463 39 H 2.672812 14.643394 11.596056 11.055534 13.162088 40 H 2.675669 13.316810 11.373838 10.309441 11.090704 41 H 4.597017 10.898265 8.947340 7.896053 8.969143 42 H 10.896846 4.585167 3.833820 4.529172 6.147908 43 H 10.699695 5.131884 2.765091 4.511866 7.251407 36 37 38 39 40 36 H 0.000000 37 H 5.542715 0.000000 38 H 6.614435 2.218320 0.000000 39 H 8.330014 4.666293 2.452140 0.000000 40 H 6.542919 6.333893 4.960796 4.305510 0.000000 41 H 4.111094 4.801417 4.302194 4.959648 2.479742 42 H 2.680093 7.085558 8.488774 10.398087 8.890178 43 H 3.317317 6.054686 7.680513 9.790023 9.045063 41 42 43 41 H 0.000000 42 H 6.527253 0.000000 43 H 6.676239 1.782348 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): 0.3150511 0.0583377 0.0552083 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 2801.3844284957 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-83015.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= 37192323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 35. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2847 1376. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 35. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2491 1740. Error on total polarization charges = 0.00821 SCF Done: E(RAPF) = -1753.54017657 A.U. after 2 cycles NFock= 2 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 0.000000421 0.000000059 0.000000142 2 9 -0.000001131 -0.000000476 0.000000498 3 9 -0.000000650 0.000000148 -0.000000122 4 8 -0.000000211 0.000000038 -0.000000065 5 1 -0.000000154 -0.000000110 0.000000116 6 7 -0.000000900 0.000000257 -0.000000643 7 7 -0.000000986 0.000000171 -0.000000531 8 7 -0.000000674 0.000000284 -0.000000540 9 7 0.000000392 -0.000000069 -0.000000014 10 7 0.000001690 -0.000000064 0.000000419 11 6 -0.000001114 0.000000223 -0.000000633 12 6 -0.000000641 0.000000282 -0.000000485 13 6 -0.000000417 0.000000220 -0.000000486 14 6 -0.000000370 0.000000125 -0.000000074 15 6 -0.000000608 -0.000000296 0.000000060 16 6 -0.000000706 -0.000000170 0.000000230 17 6 -0.000001018 -0.000000320 0.000000377 18 6 -0.000001313 -0.000000579 0.000000208 19 6 -0.000001157 0.000000363 0.000000055 20 6 -0.000000824 -0.000000403 0.000000012 21 6 -0.000000154 -0.000000016 -0.000000019 22 6 0.000000208 0.000000080 0.000000001 23 6 0.000000792 -0.000000028 0.000000038 24 6 0.000000705 0.000000069 0.000000041 25 6 0.000000895 -0.000000004 0.000000210 26 6 0.000001226 -0.000000029 0.000000314 27 6 0.000001426 0.000000104 0.000000345 28 6 0.000001292 -0.000000040 0.000000384 29 6 0.000000953 -0.000000105 0.000000341 30 6 0.000000764 0.000000023 0.000000198 31 6 0.000001560 -0.000000101 0.000000224 32 1 -0.000001373 0.000000241 -0.000000678 33 1 -0.000000399 0.000000230 -0.000000488 34 1 -0.000000621 -0.000000195 0.000000237 35 1 -0.000001387 -0.000000413 0.000000452 36 1 -0.000000226 -0.000000008 -0.000000127 37 1 0.000001007 0.000000033 0.000000180 38 1 0.000001353 0.000000013 0.000000249 39 1 0.000001716 -0.000000005 0.000000332 40 1 0.000000868 -0.000000065 0.000000236 41 1 0.000000504 -0.000000039 0.000000145 42 1 -0.000000528 0.000000243 -0.000000550 43 1 -0.000000213 0.000000328 -0.000000588 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001716 RMS 0.000000588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000367 RMS 0.000000049 Search for a local minimum. Step number 97 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 97 DE= 4.64D-11 DEPred=-1.27D-12 R=-3.66D+01 Trust test=-3.66D+01 RLast= 2.34D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 0 -1 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 --- 0.00080 0.00317 0.00486 0.00514 0.00820 Eigenvalues --- 0.01193 0.01503 0.01530 0.01710 0.01786 Eigenvalues --- 0.01818 0.01872 0.01924 0.02027 0.02064 Eigenvalues --- 0.02064 0.02090 0.02127 0.02133 0.02169 Eigenvalues --- 0.02171 0.02182 0.02201 0.02208 0.02283 Eigenvalues --- 0.02297 0.02340 0.02462 0.02482 0.02498 Eigenvalues --- 0.02532 0.03964 0.04532 0.04868 0.05491 Eigenvalues --- 0.05804 0.06287 0.06523 0.07195 0.07358 Eigenvalues --- 0.07732 0.08346 0.09437 0.12432 0.12738 Eigenvalues --- 0.14969 0.15670 0.15836 0.15932 0.15960 Eigenvalues --- 0.15994 0.16004 0.16007 0.16028 0.16073 Eigenvalues --- 0.16212 0.16694 0.18776 0.20766 0.22030 Eigenvalues --- 0.22688 0.22927 0.23032 0.23338 0.23714 Eigenvalues --- 0.23916 0.24250 0.24414 0.24733 0.24981 Eigenvalues --- 0.25035 0.25133 0.25470 0.25826 0.25995 Eigenvalues --- 0.27324 0.28313 0.31686 0.33154 0.34315 Eigenvalues --- 0.34438 0.34684 0.34971 0.35221 0.35325 Eigenvalues --- 0.35356 0.35388 0.35445 0.35538 0.35739 Eigenvalues --- 0.35834 0.35925 0.36305 0.37131 0.39770 Eigenvalues --- 0.40325 0.40961 0.41379 0.41808 0.42385 Eigenvalues --- 0.43233 0.44050 0.44755 0.45555 0.45752 Eigenvalues --- 0.46212 0.46530 0.46793 0.47176 0.48487 Eigenvalues --- 0.49523 0.49855 0.51565 0.51933 0.52217 Eigenvalues --- 0.53258 0.54200 0.54709 0.56144 0.57073 Eigenvalues --- 0.59836 0.66031 1.26348 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-2.15753970D-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= 8.03969290D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005125 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35230 -0.00000 0.00000 -0.00000 -0.00000 3.35230 R2 3.19339 -0.00000 0.00000 -0.00000 -0.00000 3.19339 R3 2.54304 0.00000 0.00000 0.00000 0.00000 2.54305 R4 2.58660 0.00000 0.00000 0.00000 0.00000 2.58660 R5 1.82708 -0.00000 0.00000 -0.00000 -0.00000 1.82708 R6 2.66304 -0.00000 0.00000 -0.00000 -0.00000 2.66304 R7 2.56909 -0.00000 0.00000 -0.00000 -0.00000 2.56909 R8 2.49445 0.00000 0.00000 -0.00000 -0.00000 2.49445 R9 2.55544 -0.00000 0.00000 -0.00000 -0.00000 2.55544 R10 2.49580 0.00000 0.00000 0.00000 0.00000 2.49580 R11 2.54688 -0.00000 0.00000 0.00000 0.00000 2.54688 R12 2.72366 -0.00000 0.00000 -0.00000 -0.00000 2.72366 R13 2.53348 -0.00000 0.00000 0.00000 0.00000 2.53348 R14 2.53435 -0.00000 0.00000 -0.00000 -0.00000 2.53435 R15 2.19709 -0.00000 0.00000 -0.00000 -0.00000 2.19709 R16 2.04404 0.00000 0.00000 -0.00000 -0.00000 2.04404 R17 2.04140 0.00000 0.00000 -0.00000 -0.00000 2.04140 R18 2.92738 0.00000 0.00000 0.00000 0.00000 2.92738 R19 2.05601 -0.00000 0.00000 -0.00000 -0.00000 2.05601 R20 2.06534 -0.00000 0.00000 -0.00000 -0.00000 2.06534 R21 2.96235 -0.00000 0.00000 0.00000 0.00000 2.96235 R22 2.79145 -0.00000 0.00000 0.00000 0.00000 2.79145 R23 2.64309 -0.00000 0.00000 -0.00000 -0.00000 2.64309 R24 2.63805 0.00000 0.00000 -0.00000 -0.00000 2.63805 R25 2.62223 0.00000 0.00000 0.00000 0.00000 2.62223 R26 2.04743 -0.00000 0.00000 -0.00000 -0.00000 2.04743 R27 2.64128 0.00000 0.00000 -0.00000 -0.00000 2.64128 R28 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R29 2.05862 0.00000 0.00000 -0.00000 -0.00000 2.05862 R30 2.58296 0.00000 0.00000 0.00000 0.00000 2.58296 R31 2.61547 -0.00000 0.00000 -0.00000 -0.00000 2.61547 R32 2.05043 -0.00000 0.00000 -0.00000 -0.00000 2.05043 R33 2.64776 0.00000 0.00000 0.00000 0.00000 2.64776 R34 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04372 R35 2.78109 0.00000 0.00000 0.00000 0.00000 2.78109 R36 2.64896 0.00000 0.00000 0.00000 0.00000 2.64896 R37 2.65003 0.00000 0.00000 0.00000 0.00000 2.65003 R38 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R39 2.04976 -0.00000 0.00000 0.00000 0.00000 2.04976 R40 2.64885 -0.00000 0.00000 -0.00000 -0.00000 2.64885 R41 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 R42 2.64977 -0.00000 0.00000 -0.00000 -0.00000 2.64977 R43 2.70231 -0.00000 0.00000 -0.00000 -0.00000 2.70231 R44 2.61796 -0.00000 0.00000 -0.00000 -0.00000 2.61796 R45 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R46 2.04875 -0.00000 0.00000 0.00000 0.00000 2.04875 A1 1.55406 -0.00000 0.00000 -0.00000 -0.00000 1.55406 A2 1.90318 0.00000 0.00000 0.00000 0.00000 1.90318 A3 1.78730 -0.00000 0.00000 0.00000 0.00000 1.78730 A4 1.78511 0.00000 0.00000 -0.00000 -0.00000 1.78511 A5 1.91530 -0.00000 0.00000 0.00000 0.00000 1.91530 A6 2.11135 0.00000 0.00000 -0.00000 -0.00000 2.11135 A7 2.25599 -0.00000 0.00000 0.00000 0.00000 2.25599 A8 1.95899 -0.00000 0.00000 -0.00000 -0.00000 1.95899 A9 2.01127 -0.00000 0.00000 0.00000 0.00000 2.01127 A10 2.15100 0.00000 0.00000 0.00000 0.00000 2.15100 A11 2.12089 0.00000 0.00000 -0.00000 -0.00000 2.12089 A12 1.92579 0.00000 0.00000 -0.00000 -0.00000 1.92579 A13 2.21563 -0.00000 0.00000 -0.00000 -0.00000 2.21563 A14 2.14177 0.00000 0.00000 0.00000 0.00000 2.14177 A15 1.96121 -0.00000 0.00000 0.00000 0.00000 1.96121 A16 1.87759 -0.00000 0.00000 0.00000 0.00000 1.87759 A17 1.90844 -0.00000 0.00000 0.00000 0.00000 1.90844 A18 1.92025 0.00000 0.00000 -0.00000 -0.00000 1.92025 A19 1.88301 -0.00000 0.00000 0.00000 0.00000 1.88301 A20 1.91322 -0.00000 0.00000 0.00000 0.00000 1.91322 A21 1.83668 -0.00000 0.00000 0.00000 0.00000 1.83668 A22 1.95111 0.00000 0.00000 0.00000 0.00000 1.95111 A23 1.95709 0.00000 0.00000 -0.00000 -0.00000 1.95709 A24 1.93205 -0.00000 0.00000 -0.00000 -0.00000 1.93205 A25 1.94124 0.00000 0.00000 -0.00000 -0.00000 1.94124 A26 1.84783 -0.00000 0.00000 0.00000 0.00000 1.84784 A27 2.09257 0.00000 0.00000 -0.00000 -0.00000 2.09257 A28 2.12471 -0.00000 0.00000 0.00000 0.00000 2.12471 A29 2.06449 -0.00000 0.00000 0.00000 0.00000 2.06449 A30 2.07877 0.00000 0.00000 -0.00000 -0.00000 2.07877 A31 2.13463 -0.00000 0.00000 -0.00000 -0.00000 2.13463 A32 2.06800 -0.00000 0.00000 0.00000 0.00000 2.06800 A33 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 A34 2.09014 -0.00000 0.00000 -0.00000 -0.00000 2.09014 A35 2.12551 0.00000 0.00000 0.00000 0.00000 2.12551 A36 2.06223 0.00000 0.00000 0.00000 0.00000 2.06223 A37 2.07059 -0.00000 0.00000 0.00000 0.00000 2.07059 A38 2.14851 -0.00000 0.00000 -0.00000 -0.00000 2.14851 A39 2.10451 -0.00000 0.00000 -0.00000 -0.00000 2.10451 A40 2.05822 -0.00000 0.00000 0.00000 0.00000 2.05822 A41 2.09790 -0.00000 0.00000 -0.00000 -0.00000 2.09790 A42 2.12628 0.00000 0.00000 0.00000 0.00000 2.12628 A43 2.23152 0.00000 0.00000 -0.00000 -0.00000 2.23151 A44 2.04219 -0.00000 0.00000 0.00000 0.00000 2.04219 A45 2.00945 -0.00000 0.00000 0.00000 0.00000 2.00945 A46 1.96576 0.00000 0.00000 0.00000 0.00000 1.96576 A47 2.19048 0.00000 0.00000 0.00000 0.00000 2.19048 A48 2.12573 -0.00000 0.00000 -0.00000 -0.00000 2.12573 A49 1.94786 0.00000 0.00000 -0.00000 -0.00000 1.94786 A50 2.09933 0.00000 0.00000 0.00000 0.00000 2.09933 A51 2.23596 -0.00000 0.00000 -0.00000 -0.00000 2.23596 A52 1.99805 -0.00000 0.00000 0.00000 0.00000 1.99805 A53 2.09594 0.00000 0.00000 0.00000 0.00000 2.09594 A54 2.18914 -0.00000 0.00000 -0.00000 -0.00000 2.18914 A55 2.12346 0.00000 0.00000 -0.00000 -0.00000 2.12346 A56 2.08089 0.00000 0.00000 0.00000 0.00000 2.08089 A57 2.07884 -0.00000 0.00000 0.00000 0.00000 2.07884 A58 2.10604 -0.00000 0.00000 -0.00000 -0.00000 2.10604 A59 2.10773 -0.00000 0.00000 -0.00000 -0.00000 2.10773 A60 2.06940 0.00000 0.00000 0.00000 0.00000 2.06940 A61 2.09001 0.00000 0.00000 -0.00000 -0.00000 2.09001 A62 2.09985 -0.00000 0.00000 0.00000 0.00000 2.09986 A63 2.09332 0.00000 0.00000 0.00000 0.00000 2.09332 A64 2.09530 0.00000 0.00000 0.00000 0.00000 2.09530 A65 2.09279 -0.00000 0.00000 -0.00000 -0.00000 2.09279 A66 2.09509 -0.00000 0.00000 -0.00000 -0.00000 2.09509 A67 2.08961 0.00000 0.00000 -0.00000 -0.00000 2.08961 A68 2.09299 0.00000 0.00000 0.00000 0.00000 2.09299 A69 2.10059 -0.00000 0.00000 -0.00000 -0.00000 2.10059 A70 2.10656 -0.00000 0.00000 -0.00000 -0.00000 2.10656 A71 2.07776 0.00000 0.00000 0.00000 0.00000 2.07776 A72 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A73 3.14103 -0.00000 0.00000 0.00000 0.00000 3.14104 A74 3.14140 0.00000 0.00000 -0.00000 -0.00000 3.14140 D1 -0.00587 -0.00000 0.00000 -0.00000 -0.00000 -0.00587 D2 3.08322 -0.00000 0.00000 -0.00000 -0.00000 3.08322 D3 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D4 3.13368 0.00000 0.00000 -0.00001 -0.00001 3.13367 D5 -2.88767 0.00000 0.00000 0.00000 0.00000 -2.88767 D6 -0.78937 -0.00000 0.00000 -0.00000 -0.00000 -0.78937 D7 1.28275 0.00000 0.00000 0.00000 0.00000 1.28275 D8 0.00254 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0.00000 0.01030 D27 -3.08101 0.00000 0.00000 0.00001 0.00001 -3.08101 D28 -0.01048 -0.00000 0.00000 -0.00000 -0.00000 -0.01049 D29 3.14124 -0.00000 0.00000 0.00000 0.00000 3.14124 D30 1.13830 -0.00000 0.00000 -0.00000 -0.00000 1.13830 D31 -0.97254 -0.00000 0.00000 -0.00000 -0.00000 -0.97254 D32 -3.02177 -0.00000 0.00000 -0.00001 -0.00001 -3.02178 D33 -3.05331 0.00000 0.00000 -0.00000 -0.00000 -3.05331 D34 1.11904 -0.00000 0.00000 -0.00000 -0.00000 1.11904 D35 -0.93020 0.00000 0.00000 -0.00001 -0.00001 -0.93021 D36 -0.96681 0.00000 0.00000 -0.00000 -0.00000 -0.96681 D37 -3.07764 0.00000 0.00000 -0.00000 -0.00000 -3.07764 D38 1.15631 0.00000 0.00000 -0.00001 -0.00001 1.15630 D39 -0.04753 -0.00000 0.00000 -0.00000 -0.00000 -0.04753 D40 -3.13099 0.00000 0.00000 -0.00000 -0.00000 -3.13099 D41 1.99401 -0.00000 0.00000 -0.00001 -0.00001 1.99401 D42 -1.08944 -0.00000 0.00000 -0.00000 -0.00000 -1.08945 D43 -2.18343 -0.00000 0.00000 -0.00001 -0.00001 -2.18344 D44 1.01629 -0.00000 0.00000 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D63 -3.11027 0.00000 0.00000 -0.00000 -0.00000 -3.11027 D64 0.09459 0.00000 0.00000 -0.00000 -0.00000 0.09458 D65 0.09164 -0.00000 0.00000 -0.00000 -0.00000 0.09164 D66 -2.98669 -0.00000 0.00000 -0.00001 -0.00001 -2.98669 D67 -0.04002 0.00000 0.00000 0.00000 0.00000 -0.04002 D68 3.03529 0.00000 0.00000 0.00000 0.00000 3.03530 D69 3.05567 0.00000 0.00000 0.00000 0.00000 3.05567 D70 -0.04259 -0.00000 0.00000 0.00000 0.00000 -0.04259 D71 0.07943 0.00000 0.00000 -0.00001 -0.00001 0.07943 D72 -3.11919 0.00000 0.00000 -0.00001 -0.00001 -3.11919 D73 -3.07156 0.00000 0.00000 -0.00000 -0.00000 -3.07157 D74 0.01300 0.00000 0.00000 -0.00000 -0.00000 0.01300 D75 0.00590 -0.00000 0.00000 0.00000 0.00000 0.00590 D76 3.13674 -0.00000 0.00000 -0.00000 -0.00000 3.13673 D77 -3.12698 -0.00000 0.00000 0.00001 0.00001 -3.12697 D78 0.00386 0.00000 0.00000 0.00001 0.00001 0.00386 D79 -3.07756 0.00000 0.00000 0.00008 0.00008 -3.07748 D80 0.06394 0.00000 0.00000 0.00007 0.00007 0.06401 D81 0.07535 0.00000 0.00000 0.00008 0.00008 0.07543 D82 -3.06634 0.00000 0.00000 0.00008 0.00008 -3.06626 D83 -3.13895 -0.00000 0.00000 0.00000 0.00000 -3.13895 D84 0.00829 0.00000 0.00000 0.00001 0.00001 0.00830 D85 0.00274 -0.00000 0.00000 0.00000 0.00000 0.00274 D86 -3.13321 0.00000 0.00000 0.00001 0.00001 -3.13320 D87 3.13923 -0.00000 0.00000 -0.00000 -0.00000 3.13923 D88 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D89 -0.00245 -0.00000 0.00000 -0.00000 -0.00000 -0.00245 D90 3.14026 0.00000 0.00000 -0.00000 -0.00000 3.14026 D91 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00102 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13505 -0.00000 0.00000 -0.00001 -0.00001 3.13504 D94 -0.00463 -0.00000 0.00000 -0.00000 -0.00000 -0.00463 D95 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D96 3.14135 -0.00000 0.00000 0.00000 0.00000 3.14135 D97 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D98 -0.00215 -0.00000 0.00000 -0.00000 -0.00000 -0.00215 D99 0.00130 -0.00000 0.00000 0.00000 0.00000 0.00130 D100 -3.14099 -0.00000 0.00000 0.00000 0.00000 -3.14099 D101 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D102 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D103 0.00045 0.00000 0.00000 0.00000 0.00000 0.00045 D104 3.14091 -0.00000 0.00000 0.00000 0.00000 3.14092 D105 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14043 D106 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000316 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-1.189419D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188284 5.347832 7.722852 2 9 0 -0.344076 7.422934 1.453254 3 9 0 2.950014 10.166728 4.809999 4 8 0 2.719500 5.927458 5.037972 5 1 0 1.771439 5.742817 4.994534 6 7 0 5.179227 6.080555 1.628714 7 7 0 4.919269 8.144648 2.520681 8 7 0 4.750538 7.192468 3.465959 9 7 0 1.879725 7.719602 8.749509 10 7 0 -0.096588 9.160451 15.950391 11 6 0 5.173806 7.427093 1.441500 12 6 0 4.904905 5.972049 2.915335 13 6 0 4.413364 7.545198 4.822143 14 6 0 2.912814 7.320036 5.134174 15 6 0 2.012010 8.104099 4.118696 16 6 0 1.196088 7.402897 3.224912 17 6 0 0.435498 8.112384 2.306417 18 6 0 0.408466 9.509791 2.296042 19 6 0 1.248428 10.183522 3.158226 20 6 0 2.047297 9.496770 4.029112 21 6 0 2.560813 7.839706 6.471362 22 6 0 2.201579 7.117194 7.595870 23 6 0 1.753322 5.496163 9.349032 24 6 0 1.635884 6.839040 9.731222 25 6 0 1.266571 7.314692 11.074064 26 6 0 1.078659 6.427628 12.143067 27 6 0 0.727913 6.898030 13.398771 28 6 0 0.560148 8.274450 13.604003 29 6 0 0.748041 9.170778 12.542189 30 6 0 1.098197 8.689869 11.291050 31 6 0 0.198016 8.763475 14.898074 32 1 0 5.368868 7.893602 0.485303 33 1 0 4.809587 5.058622 3.484132 34 1 0 1.179775 6.320377 3.182960 35 1 0 -0.313631 10.013247 1.654289 36 1 0 2.573260 8.916987 6.600304 37 1 0 1.594777 4.613725 9.953837 38 1 0 1.209505 5.359465 12.007226 39 1 0 0.584797 6.206687 14.221939 40 1 0 0.618212 10.235429 12.703538 41 1 0 1.245005 9.375139 10.463861 42 1 0 4.669882 8.593156 4.962556 43 1 0 4.995810 6.929208 5.511931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072959 0.000000 3 F 5.682139 5.444922 0.000000 4 O 2.797631 4.946934 4.251649 0.000000 5 H 2.788098 4.454084 4.581930 0.966850 0.000000 6 N 6.827968 5.686796 5.637976 4.206748 4.801649 7 N 6.507153 5.418771 3.634247 4.011442 4.668788 8 N 5.299903 5.482627 3.727539 2.862969 3.648707 9 N 2.602792 7.633390 4.759589 4.206247 4.244907 10 N 9.351423 14.602986 11.593219 11.724483 11.627577 11 C 7.258929 5.517897 4.878282 4.605120 5.199706 12 C 5.557148 5.638666 5.000668 3.046895 3.767522 13 C 4.265386 5.830746 3.002325 2.352199 3.202822 14 C 3.334035 4.916004 2.865332 1.409220 1.951885 15 C 4.540707 3.622115 2.369006 2.466450 2.529944 16 C 5.043729 2.347612 3.636966 2.790142 2.493683 17 C 6.328726 1.345722 4.100127 4.177554 3.824338 18 C 7.066818 2.373096 3.634695 5.068744 4.830077 19 C 6.715879 3.614395 2.371504 4.879711 4.833780 20 C 5.556732 4.080994 1.368768 3.769568 3.885910 21 C 2.813262 5.813217 2.885591 2.395095 2.683481 22 C 1.773963 6.656243 4.197725 2.868198 2.973362 23 C 1.689869 8.393738 6.621863 4.439004 4.361516 24 C 2.561718 8.531467 6.084315 4.902224 4.863773 25 C 3.993585 9.755301 7.085662 6.361591 6.299712 26 C 4.683538 10.829909 8.441371 7.309235 7.214599 27 C 6.062331 12.005002 9.454582 8.649358 8.547202 28 C 6.767854 12.214066 9.307346 9.140463 9.055348 29 C 6.317850 11.278837 8.101072 8.409462 8.352565 30 C 5.008946 10.023348 6.900316 7.025705 6.984589 31 C 8.192167 13.522356 10.550444 10.565155 10.472828 32 H 8.305370 5.813449 5.451692 5.622425 6.156341 33 H 4.992156 6.022847 5.595416 2.745498 3.461183 34 H 4.751164 2.555315 4.536014 2.442583 1.991342 35 H 8.053144 2.598281 4.542405 6.110881 5.808728 36 H 3.761275 6.102063 2.215624 3.376323 3.646474 37 H 2.422490 9.160280 7.689706 5.211202 5.089277 38 H 4.394771 10.865443 8.828320 7.153545 7.045607 39 H 6.748847 12.860069 10.481450 9.432931 9.314950 40 H 7.152689 11.636366 8.231038 9.040737 8.996790 41 H 4.962067 9.355604 5.958173 6.595523 6.586686 42 H 4.930486 6.230923 2.336096 3.303880 4.065271 43 H 3.907829 6.725401 3.893523 2.531744 3.474449 6 7 8 9 10 6 N 0.000000 7 N 2.263551 0.000000 8 N 2.189885 1.352282 0.000000 9 N 8.017413 6.943903 6.036169 0.000000 10 N 15.570177 14.371771 13.536197 7.604904 0.000000 11 C 1.359501 1.320721 2.081500 8.021442 15.533496 12 C 1.320008 2.208199 1.347753 6.800238 14.321086 13 C 3.595791 2.431462 1.441298 4.676959 12.115553 14 C 4.354445 3.396497 2.485245 3.781213 11.376914 15 C 4.508437 3.317748 2.959167 4.648630 12.064455 16 C 4.490193 3.861116 3.568824 5.575736 12.911151 17 C 5.204861 4.489003 4.561837 6.614643 13.694509 18 C 5.913133 4.718201 5.058881 6.856866 13.668152 19 C 5.884294 4.247180 4.615829 6.142629 12.903303 20 C 5.219332 3.514516 3.596451 5.046637 12.117187 21 C 5.779441 4.611202 3.774422 2.380811 9.932681 22 C 6.748923 5.847995 4.853764 1.340659 8.902499 23 C 8.466502 7.978977 6.816986 2.306314 7.773488 24 C 8.875878 8.029766 7.005676 1.341122 6.860647 25 C 10.297894 9.337634 8.368765 2.437923 5.389210 26 C 11.291003 10.501846 9.453035 3.718486 4.831691 27 C 12.610183 11.724093 10.720492 4.859762 3.508435 28 C 13.021390 11.910450 11.023156 5.061151 2.592651 29 C 12.177390 10.903335 10.114921 4.215571 3.511317 30 C 10.808518 9.582131 8.764351 2.830483 4.833055 31 C 14.425202 13.261713 12.405111 6.459309 1.162649 32 H 2.151857 2.099506 3.123817 8.972263 16.451294 33 H 2.150246 3.234783 2.134740 6.587040 14.010823 34 H 4.297536 4.213122 3.686596 5.782234 13.141629 35 H 6.755605 5.623659 6.073282 7.772629 14.323160 36 H 6.289127 4.769024 4.187914 2.556131 9.726844 37 H 9.181914 8.875330 7.661678 3.343362 7.713112 38 H 11.135178 10.560026 9.426137 4.078255 5.630445 39 H 13.405745 12.627857 11.576539 5.823507 3.489492 40 H 12.677443 11.249935 10.567336 4.853364 3.494077 41 H 10.217251 8.837898 8.125481 2.466308 5.652254 42 H 4.205603 2.495217 2.051398 4.784254 11.990562 43 H 3.979100 3.229664 2.077370 4.562523 11.826766 11 12 13 14 15 11 C 0.000000 12 C 2.088457 0.000000 13 C 3.467127 2.520382 0.000000 14 C 4.331211 3.272421 1.549101 0.000000 15 C 4.197936 3.789796 2.563924 1.567608 0.000000 16 C 4.359287 3.987290 3.594755 2.568909 1.398665 17 C 4.865107 4.992736 4.740675 3.842020 2.402044 18 C 5.270326 5.754746 5.126404 4.372845 2.805244 19 C 5.094471 5.582591 4.443668 3.856695 2.414448 20 C 4.555695 4.672267 3.167934 2.590067 1.395995 21 C 5.683088 4.650617 2.497720 1.477170 2.430251 22 C 6.841524 5.525100 3.573338 2.570399 3.619483 23 C 8.829341 7.179930 5.636231 4.736662 5.850185 24 C 9.032286 7.608842 5.684375 4.795285 5.765613 25 C 10.395452 9.033550 7.002997 6.163801 7.039602 26 C 11.501857 9.999937 8.121894 7.299665 8.250590 27 C 12.768015 11.322859 9.357346 8.558940 9.445808 28 C 13.035733 11.765440 9.617700 8.842168 9.597289 29 C 12.076967 10.963015 8.699208 7.936635 8.584326 30 C 10.734003 9.593236 7.358489 6.563262 7.254022 31 C 14.409156 13.173188 10.989893 10.236571 10.950815 32 H 1.081661 3.132520 4.454498 5.288968 4.951197 33 H 3.148755 1.080261 2.851373 3.381476 4.183783 34 H 4.495530 3.750940 3.826645 2.794634 2.179422 35 H 6.070044 6.719719 6.202503 5.456457 3.889313 36 H 5.966229 5.261960 2.903385 2.194331 2.670986 37 H 9.653205 7.895727 6.547691 5.682473 6.812170 38 H 11.472809 9.833297 8.165021 7.347377 8.390825 39 H 13.634075 12.106101 10.237466 9.447046 10.378469 40 H 12.468909 11.504828 9.151880 8.429708 8.954594 41 H 10.031618 9.052963 6.724297 5.950681 6.516514 42 H 3.743191 3.334149 1.087995 2.176597 2.831176 43 H 4.104630 2.768886 1.092930 2.152748 3.496360 16 17 18 19 20 16 C 0.000000 17 C 1.387625 0.000000 18 C 2.433547 1.397706 0.000000 19 C 2.781917 2.382445 1.379424 0.000000 20 C 2.399083 2.735342 2.385261 1.366844 0.000000 21 C 3.548621 4.683810 4.985486 4.265289 2.995687 22 C 4.494209 5.664606 6.085060 5.477550 4.290448 23 C 6.438244 7.627562 8.225723 7.781538 6.662794 24 C 6.545489 7.628241 7.995084 7.385117 6.304509 25 C 7.849964 8.842999 9.088921 8.419680 7.416356 26 C 8.972092 10.000588 10.339865 9.739761 8.728926 27 C 10.197131 11.162458 11.410255 10.767272 9.812478 28 C 10.435015 11.299436 11.376250 10.641078 9.766483 29 C 9.494093 10.295091 10.257377 9.451709 8.617819 30 C 8.168749 9.027529 9.058597 8.270211 7.368013 31 C 11.794491 12.610715 12.625866 11.871981 11.049520 32 H 5.015809 5.263313 5.522357 5.419066 5.114838 33 H 4.315113 5.463070 6.371368 6.249213 5.255893 34 H 1.083455 2.129217 3.399103 3.863834 3.399712 35 H 3.400005 2.144701 1.089376 2.175051 3.388291 36 H 3.947448 4.863628 4.854320 3.899640 2.687715 37 H 7.294989 8.489263 9.166276 8.793346 7.690986 38 H 9.016919 10.113523 10.591221 10.078584 9.026045 39 H 11.078772 12.067876 12.376131 11.775456 10.810053 40 H 9.909668 10.613238 10.434870 9.566235 8.822333 41 H 7.502967 8.294199 8.211650 7.350225 6.485712 42 H 4.062433 5.021575 5.109812 4.182250 2.926736 43 H 4.460126 5.698392 6.168069 5.493028 4.181490 21 22 23 24 25 21 C 0.000000 22 C 1.384049 0.000000 23 C 3.798055 2.429455 0.000000 24 C 3.533202 2.226456 1.401135 0.000000 25 C 4.809945 3.607088 2.553372 1.471687 0.000000 26 C 6.029842 4.734285 3.021494 2.509334 1.401771 27 C 7.227397 5.991108 4.406482 3.778731 2.422399 28 C 7.420662 6.334918 5.219896 4.268025 2.796561 29 C 6.474012 5.549419 4.970879 3.758564 2.422668 30 C 5.107976 4.164746 3.794784 2.479464 1.402336 31 C 8.800320 7.748980 6.624664 5.698006 4.226563 32 H 6.612184 7.822704 9.868413 10.026679 11.370393 33 H 4.659931 5.286380 6.627915 7.229690 8.674669 34 H 3.876753 4.599215 6.247298 6.584587 7.953976 35 H 6.015887 7.072184 9.158898 8.894551 9.925291 36 H 1.085042 2.090108 4.464285 3.872878 4.928420 37 H 4.844359 3.492216 1.081491 2.236800 2.942423 38 H 6.214775 4.851174 2.716693 2.747933 2.167247 39 H 8.163506 6.880973 5.061177 4.655233 3.406113 40 H 6.953647 6.190211 5.916234 4.626638 3.406796 41 H 4.475372 3.773423 4.067885 2.668585 2.149013 42 H 2.700436 3.899401 6.110553 5.917960 7.111085 43 H 2.771051 3.490826 5.224049 5.394409 6.707693 26 27 28 29 30 26 C 0.000000 27 C 1.386035 0.000000 28 C 2.411211 1.401711 0.000000 29 C 2.791681 2.428892 1.402197 0.000000 30 C 2.417448 2.791108 2.410772 1.385363 0.000000 31 C 3.717765 2.451242 1.430002 2.453287 3.718382 32 H 12.508335 13.758171 13.977450 12.975042 11.646323 33 H 9.527390 10.878582 11.437266 10.744970 9.375945 34 H 8.961320 10.242102 10.620757 9.793179 8.447620 35 H 11.171822 12.195173 12.107129 10.971931 9.829128 36 H 6.257233 7.328072 7.315550 6.221079 4.922448 37 H 2.889524 4.223396 5.272103 5.308791 4.318528 38 H 1.084686 2.129674 3.386516 3.876240 3.408356 39 H 2.148120 1.084455 2.158262 3.410871 3.875549 40 H 3.876273 3.410808 2.158622 1.084606 2.148083 41 H 3.396355 3.875196 3.397210 2.146668 1.084153 42 H 8.315416 9.464792 9.574241 8.553673 7.267470 43 H 7.718006 8.967617 9.325577 8.514264 7.189543 31 32 33 34 35 31 C 0.000000 32 H 15.336961 0.000000 33 H 12.855761 4.164478 0.000000 34 H 12.007351 5.225025 3.854643 0.000000 35 H 13.312459 6.176586 7.358260 4.266659 0.000000 36 H 8.632400 6.801175 5.440466 4.512475 5.830866 37 H 6.604305 10.707684 7.238095 6.994975 10.083619 38 H 4.579017 12.509071 9.257118 8.876481 11.452552 39 H 2.672812 14.643366 11.596008 11.055586 13.162177 40 H 2.675668 13.316837 11.373847 10.309432 11.090699 41 H 4.597017 10.898294 8.947356 7.896034 8.969119 42 H 10.896840 4.585166 3.833821 4.529165 6.147901 43 H 10.699675 5.131883 2.765094 4.511864 7.251404 36 37 38 39 40 36 H 0.000000 37 H 5.542714 0.000000 38 H 6.614424 2.218326 0.000000 39 H 8.330008 4.666292 2.452141 0.000000 40 H 6.542932 6.333884 4.960796 4.305510 0.000000 41 H 4.111111 4.801409 4.302194 4.959648 2.479742 42 H 2.680095 7.085551 8.488719 10.398044 8.890213 43 H 3.317313 6.054669 7.680434 9.789959 9.045091 41 42 43 41 H 0.000000 42 H 6.527299 0.000000 43 H 6.676281 1.782348 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): 0.3150518 0.0583376 0.0552082 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 2801.3841813061 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-83015.chk" B after Tr= -0.000071 0.000041 -0.000023 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 3.77D-15 for 2524. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 945 574. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2524. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3295 1098. Error on total polarization charges = 0.00821 SCF Done: E(RAPF) = -1753.54017657 A.U. after 5 cycles NFock= 5 Conv=0.59D-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 0.000000512 -0.000000040 0.000000098 2 9 -0.000001083 -0.000000420 0.000000525 3 9 -0.000000854 -0.000000084 -0.000000348 4 8 -0.000000136 -0.000000099 -0.000000134 5 1 -0.000000216 -0.000000061 0.000000149 6 7 -0.000000909 0.000000187 -0.000000589 7 7 -0.000000907 0.000000258 -0.000000696 8 7 -0.000000731 0.000000158 -0.000000554 9 7 0.000000406 -0.000000020 -0.000000031 10 7 0.000001688 -0.000000045 0.000000462 11 6 -0.000001182 0.000000384 -0.000000606 12 6 -0.000000542 0.000000235 -0.000000533 13 6 -0.000000580 0.000000107 -0.000000367 14 6 -0.000000281 0.000000332 -0.000000273 15 6 -0.000000455 -0.000000120 0.000000292 16 6 -0.000000815 -0.000000138 0.000000088 17 6 -0.000001093 -0.000000392 0.000000248 18 6 -0.000001049 -0.000000232 0.000000409 19 6 -0.000000995 -0.000000513 0.000000300 20 6 -0.000000902 0.000000211 -0.000000148 21 6 -0.000000140 0.000000026 -0.000000353 22 6 0.000000105 0.000000105 0.000000176 23 6 0.000000733 0.000000103 0.000000043 24 6 0.000000633 -0.000000084 0.000000485 25 6 0.000000906 0.000000030 0.000000129 26 6 0.000001277 0.000000020 0.000000066 27 6 0.000001410 -0.000000045 0.000000352 28 6 0.000001347 -0.000000077 0.000000219 29 6 0.000000996 0.000000041 0.000000228 30 6 0.000000814 -0.000000202 0.000000128 31 6 0.000001446 0.000000017 0.000000570 32 1 -0.000001373 0.000000226 -0.000000699 33 1 -0.000000413 0.000000275 -0.000000464 34 1 -0.000000656 -0.000000260 0.000000277 35 1 -0.000001472 -0.000000461 0.000000460 36 1 -0.000000243 0.000000105 -0.000000102 37 1 0.000000985 -0.000000034 0.000000205 38 1 0.000001319 -0.000000010 0.000000257 39 1 0.000001669 -0.000000032 0.000000398 40 1 0.000000889 -0.000000037 0.000000281 41 1 0.000000540 -0.000000003 0.000000139 42 1 -0.000000486 0.000000291 -0.000000552 43 1 -0.000000162 0.000000299 -0.000000536 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001688 RMS 0.000000590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000313 RMS 0.000000059 Search for a local minimum. Step number 98 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 98 DE= -5.46D-12 DEPred=-1.19D-11 R= 4.59D-01 Trust test= 4.59D-01 RLast= 1.59D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 ITU= -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 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 --- 0.00067 0.00340 0.00490 0.00552 0.00835 Eigenvalues --- 0.01185 0.01492 0.01531 0.01707 0.01786 Eigenvalues --- 0.01818 0.01859 0.01935 0.02026 0.02064 Eigenvalues --- 0.02064 0.02104 0.02127 0.02133 0.02167 Eigenvalues --- 0.02171 0.02177 0.02201 0.02208 0.02236 Eigenvalues --- 0.02301 0.02344 0.02463 0.02481 0.02495 Eigenvalues --- 0.02535 0.03965 0.04590 0.04888 0.05492 Eigenvalues --- 0.05810 0.06256 0.06525 0.07124 0.07351 Eigenvalues --- 0.07729 0.08343 0.09470 0.12257 0.12672 Eigenvalues --- 0.14937 0.15723 0.15854 0.15936 0.15963 Eigenvalues --- 0.15996 0.16003 0.16006 0.16035 0.16069 Eigenvalues --- 0.16208 0.16678 0.18788 0.20784 0.22033 Eigenvalues --- 0.22691 0.22938 0.23031 0.23353 0.23712 Eigenvalues --- 0.23918 0.24263 0.24412 0.24749 0.24972 Eigenvalues --- 0.25050 0.25144 0.25472 0.25833 0.26067 Eigenvalues --- 0.27345 0.28255 0.31756 0.33160 0.34319 Eigenvalues --- 0.34433 0.34655 0.34971 0.35221 0.35327 Eigenvalues --- 0.35357 0.35383 0.35445 0.35540 0.35749 Eigenvalues --- 0.35830 0.35926 0.36296 0.37162 0.39733 Eigenvalues --- 0.40102 0.40739 0.41410 0.41721 0.42377 Eigenvalues --- 0.43126 0.44120 0.44830 0.45576 0.45782 Eigenvalues --- 0.46153 0.46536 0.46800 0.47163 0.48498 Eigenvalues --- 0.49487 0.50112 0.51595 0.51709 0.52130 Eigenvalues --- 0.53274 0.54180 0.54686 0.56104 0.57136 Eigenvalues --- 0.59857 0.65878 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-3.88999452D-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: 0.41954 0.58046 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003072 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35230 0.00000 0.00000 0.00000 0.00000 3.35230 R2 3.19339 0.00000 0.00000 -0.00000 -0.00000 3.19339 R3 2.54305 -0.00000 -0.00000 0.00000 -0.00000 2.54305 R4 2.58660 -0.00000 -0.00000 0.00000 -0.00000 2.58660 R5 1.82708 0.00000 0.00000 -0.00000 -0.00000 1.82708 R6 2.66304 0.00000 0.00000 0.00000 0.00000 2.66304 R7 2.56909 0.00000 0.00000 0.00000 0.00000 2.56909 R8 2.49445 0.00000 0.00000 0.00000 0.00000 2.49445 R9 2.55544 0.00000 0.00000 0.00000 0.00000 2.55544 R10 2.49580 -0.00000 -0.00000 -0.00000 -0.00000 2.49580 R11 2.54688 -0.00000 -0.00000 -0.00000 -0.00000 2.54688 R12 2.72366 0.00000 0.00000 0.00000 0.00000 2.72366 R13 2.53348 0.00000 -0.00000 -0.00000 -0.00000 2.53348 R14 2.53435 0.00000 0.00000 0.00000 0.00000 2.53435 R15 2.19709 0.00000 0.00000 0.00000 0.00000 2.19709 R16 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 R17 2.04140 -0.00000 0.00000 0.00000 0.00000 2.04140 R18 2.92738 -0.00000 -0.00000 -0.00000 -0.00000 2.92738 R19 2.05601 0.00000 0.00000 0.00000 0.00000 2.05601 R20 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R21 2.96235 -0.00000 -0.00000 -0.00000 -0.00000 2.96235 R22 2.79145 0.00000 -0.00000 -0.00000 -0.00000 2.79145 R23 2.64309 0.00000 0.00000 0.00000 0.00000 2.64309 R24 2.63805 -0.00000 0.00000 0.00000 0.00000 2.63805 R25 2.62223 -0.00000 -0.00000 -0.00000 -0.00000 2.62223 R26 2.04743 0.00000 0.00000 0.00000 0.00000 2.04743 R27 2.64128 -0.00000 0.00000 0.00000 0.00000 2.64128 R28 2.60673 -0.00000 -0.00000 0.00000 -0.00000 2.60673 R29 2.05862 0.00000 0.00000 0.00000 0.00000 2.05862 R30 2.58296 -0.00000 -0.00000 0.00000 -0.00000 2.58296 R31 2.61547 0.00000 0.00000 0.00000 0.00000 2.61547 R32 2.05043 0.00000 0.00000 0.00000 0.00000 2.05043 R33 2.64776 -0.00000 -0.00000 0.00000 -0.00000 2.64776 R34 2.04372 0.00000 0.00000 0.00000 0.00000 2.04372 R35 2.78109 -0.00000 -0.00000 -0.00000 -0.00000 2.78109 R36 2.64896 -0.00000 -0.00000 -0.00000 -0.00000 2.64896 R37 2.65003 -0.00000 -0.00000 -0.00000 -0.00000 2.65003 R38 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R39 2.04976 0.00000 -0.00000 0.00000 -0.00000 2.04976 R40 2.64885 0.00000 0.00000 -0.00000 -0.00000 2.64885 R41 2.04932 0.00000 0.00000 -0.00000 0.00000 2.04932 R42 2.64977 0.00000 0.00000 -0.00000 0.00000 2.64977 R43 2.70231 0.00000 0.00000 -0.00000 0.00000 2.70231 R44 2.61796 0.00000 0.00000 0.00000 0.00000 2.61796 R45 2.04961 0.00000 0.00000 -0.00000 -0.00000 2.04961 R46 2.04875 0.00000 -0.00000 0.00000 0.00000 2.04875 A1 1.55406 0.00000 0.00000 -0.00000 0.00000 1.55406 A2 1.90318 -0.00000 -0.00000 -0.00000 -0.00000 1.90318 A3 1.78730 0.00000 -0.00000 -0.00000 -0.00000 1.78730 A4 1.78511 0.00000 0.00000 0.00000 0.00000 1.78511 A5 1.91530 -0.00000 -0.00000 -0.00000 -0.00000 1.91530 A6 2.11135 -0.00000 0.00000 0.00000 0.00000 2.11135 A7 2.25599 0.00000 -0.00000 -0.00000 -0.00000 2.25599 A8 1.95899 0.00000 0.00000 0.00000 0.00000 1.95899 A9 2.01127 -0.00000 -0.00000 -0.00000 -0.00000 2.01127 A10 2.15100 -0.00000 -0.00000 -0.00000 -0.00000 2.15100 A11 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 A12 1.92579 0.00000 0.00000 0.00000 0.00000 1.92579 A13 2.21563 0.00000 0.00000 0.00000 0.00000 2.21563 A14 2.14177 -0.00000 -0.00000 -0.00000 -0.00000 2.14177 A15 1.96121 0.00000 -0.00000 -0.00000 -0.00000 1.96121 A16 1.87759 -0.00000 -0.00000 -0.00000 -0.00000 1.87759 A17 1.90844 0.00000 -0.00000 -0.00000 -0.00000 1.90844 A18 1.92025 -0.00000 0.00000 0.00000 0.00000 1.92025 A19 1.88301 0.00000 -0.00000 0.00000 -0.00000 1.88301 A20 1.91322 -0.00000 -0.00000 -0.00000 -0.00000 1.91322 A21 1.83668 -0.00000 -0.00000 -0.00000 -0.00000 1.83668 A22 1.95111 -0.00000 -0.00000 -0.00000 -0.00000 1.95111 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0.00000 0.00000 0.00000 -0.00102 D96 3.14135 0.00000 -0.00000 0.00000 -0.00000 3.14135 D97 3.13866 0.00000 0.00000 -0.00000 0.00000 3.13866 D98 -0.00215 0.00000 0.00000 -0.00000 0.00000 -0.00215 D99 0.00130 0.00000 -0.00000 0.00000 -0.00000 0.00130 D100 -3.14099 0.00000 -0.00000 -0.00000 -0.00000 -3.14099 D101 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D102 -0.00018 0.00000 0.00000 -0.00000 0.00000 -0.00018 D103 0.00045 -0.00000 -0.00000 -0.00000 -0.00000 0.00045 D104 3.14092 0.00000 -0.00000 -0.00000 -0.00000 3.14091 D105 -3.14043 -0.00000 -0.00000 0.00000 -0.00000 -3.14043 D106 0.00003 0.00000 -0.00000 0.00000 -0.00000 0.00003 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 0.000031 0.000004 NO Predicted change in Energy=-1.728630D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188303 5.347829 7.722856 2 9 0 -0.344092 7.422913 1.453278 3 9 0 2.950014 10.166724 4.809993 4 8 0 2.719519 5.927454 5.037973 5 1 0 1.771459 5.742809 4.994540 6 7 0 5.179230 6.080572 1.628701 7 7 0 4.919260 8.144661 2.520673 8 7 0 4.750543 7.192479 3.465951 9 7 0 1.879732 7.719599 8.749509 10 7 0 -0.096604 9.160460 15.950381 11 6 0 5.173797 7.427111 1.441490 12 6 0 4.904916 5.972062 2.915324 13 6 0 4.413373 7.545203 4.822137 14 6 0 2.912826 7.320034 5.134174 15 6 0 2.012012 8.104091 4.118702 16 6 0 1.196085 7.402885 3.224925 17 6 0 0.435486 8.112368 2.306435 18 6 0 0.408447 9.509774 2.296060 19 6 0 1.248413 10.183510 3.158236 20 6 0 2.047292 9.496762 4.029116 21 6 0 2.560825 7.839703 6.471362 22 6 0 2.201592 7.117192 7.595872 23 6 0 1.753334 5.496161 9.349034 24 6 0 1.635889 6.839038 9.731222 25 6 0 1.266571 7.314692 11.074062 26 6 0 1.078606 6.427626 12.143054 27 6 0 0.727855 6.898031 13.398756 28 6 0 0.560140 8.274455 13.603997 29 6 0 0.748086 9.170785 12.542194 30 6 0 1.098244 8.689874 11.291057 31 6 0 0.198004 8.763483 14.898066 32 1 0 5.368849 7.893623 0.485292 33 1 0 4.809610 5.058633 3.484120 34 1 0 1.179775 6.320365 3.182974 35 1 0 -0.313661 10.013226 1.654315 36 1 0 2.573269 8.916985 6.600304 37 1 0 1.594794 4.613723 9.953840 38 1 0 1.209409 5.359459 12.007206 39 1 0 0.584698 6.206686 14.221915 40 1 0 0.618294 10.235439 12.703550 41 1 0 1.245093 9.375145 10.463877 42 1 0 4.669888 8.593162 4.962552 43 1 0 4.995825 6.929214 5.511921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072949 0.000000 3 F 5.682141 5.444922 0.000000 4 O 2.797633 4.946934 4.251648 0.000000 5 H 2.788095 4.454082 4.581930 0.966850 0.000000 6 N 6.827978 5.686804 5.637966 4.206752 4.801652 7 N 6.507158 5.418776 3.634233 4.011442 4.668787 8 N 5.299910 5.482633 3.727531 2.862970 3.648708 9 N 2.602791 7.633374 4.759591 4.206248 4.244904 10 N 9.351424 14.602956 11.593218 11.724484 11.627573 11 C 7.258936 5.517903 4.878268 4.605122 5.199707 12 C 5.557159 5.638673 5.000661 3.046899 3.767526 13 C 4.265391 5.830750 3.002322 2.352199 3.202821 14 C 3.334036 4.916004 2.865331 1.409220 1.951885 15 C 4.540702 3.622115 2.369006 2.466449 2.529943 16 C 5.043722 2.347612 3.636965 2.790142 2.493681 17 C 6.328717 1.345722 4.100126 4.177554 3.824336 18 C 7.066809 2.373096 3.634695 5.068744 4.830075 19 C 6.715873 3.614395 2.371504 4.879711 4.833779 20 C 5.556729 4.080993 1.368768 3.769568 3.885910 21 C 2.813262 5.813211 2.885593 2.395096 2.683481 22 C 1.773963 6.656232 4.197726 2.868200 2.973360 23 C 1.689869 8.393720 6.621865 4.439006 4.361511 24 C 2.561718 8.531447 6.084317 4.902226 4.863769 25 C 3.993585 9.755277 7.085664 6.361592 6.299708 26 C 4.683539 10.829865 8.441375 7.309237 7.214587 27 C 6.062332 12.004957 9.454586 8.649360 8.547191 28 C 6.767856 12.214038 9.307346 9.140464 9.055345 29 C 6.317850 11.278828 8.101069 8.409463 8.352568 30 C 5.008946 10.023343 6.900314 7.025706 6.984592 31 C 8.192168 13.522327 10.550444 10.565156 10.472825 32 H 8.305376 5.813455 5.451678 5.622426 6.156341 33 H 4.992171 6.022855 5.595411 2.745503 3.461189 34 H 4.751155 2.555315 4.536013 2.442583 1.991339 35 H 8.053132 2.598281 4.542405 6.110880 5.808726 36 H 3.761275 6.102059 2.215626 3.376323 3.646474 37 H 2.422490 9.160261 7.689708 5.211203 5.089273 38 H 4.394772 10.865385 8.828328 7.153548 7.045590 39 H 6.748848 12.860013 10.481455 9.432932 9.314936 40 H 7.152690 11.636370 8.231032 9.040738 8.996797 41 H 4.962067 9.355619 5.958167 6.595524 6.586696 42 H 4.930489 6.230929 2.336094 3.303880 4.065271 43 H 3.907837 6.725403 3.893523 2.531742 3.474447 6 7 8 9 10 6 N 0.000000 7 N 2.263551 0.000000 8 N 2.189885 1.352282 0.000000 9 N 8.017418 6.943904 6.036173 0.000000 10 N 15.570185 14.371771 13.536203 7.604903 0.000000 11 C 1.359502 1.320721 2.081500 8.021443 15.533498 12 C 1.320008 2.208199 1.347753 6.800245 14.321097 13 C 3.595791 2.431462 1.441298 4.676965 12.115559 14 C 4.354445 3.396495 2.485245 3.781214 11.376914 15 C 4.508436 3.317745 2.959167 4.648623 12.064444 16 C 4.490198 3.861119 3.568828 5.575724 12.911133 17 C 5.204866 4.489006 4.561841 6.614629 13.694484 18 C 5.913135 4.718201 5.058884 6.856851 13.668123 19 C 5.884292 4.247177 4.615828 6.142617 12.903282 20 C 5.219327 3.514510 3.596448 5.046631 12.117176 21 C 5.779442 4.611200 3.774422 2.380811 9.932680 22 C 6.748928 5.847996 4.853768 1.340659 8.902499 23 C 8.466513 7.978982 6.816995 2.306314 7.773490 24 C 8.875888 8.029769 7.005684 1.341122 6.860647 25 C 10.297903 9.337637 8.368773 2.437923 5.389211 26 C 11.291022 10.501859 9.453054 3.718488 4.831692 27 C 12.610201 11.724105 10.720509 4.859763 3.508435 28 C 13.021399 11.910451 11.023163 5.061150 2.592651 29 C 12.177388 10.903326 10.114917 4.215570 3.511317 30 C 10.808516 9.582121 8.764346 2.830481 4.833055 31 C 14.425210 13.261714 12.405117 6.459308 1.162649 32 H 2.151857 2.099506 3.123817 8.972262 16.451293 33 H 2.150246 3.234783 2.134740 6.587051 14.010839 34 H 4.297546 4.213129 3.686603 5.782223 13.141612 35 H 6.755610 5.623662 6.073286 7.772610 14.323122 36 H 6.289126 4.769019 4.187912 2.556131 9.726842 37 H 9.181926 8.875335 7.661686 3.343363 7.713116 38 H 11.135207 10.560050 9.426167 4.078258 5.630445 39 H 13.405770 12.627875 11.576563 5.823508 3.489492 40 H 12.677434 11.249917 10.567323 4.853362 3.494077 41 H 10.217239 8.837877 8.125465 2.466304 5.652254 42 H 4.205603 2.495218 2.051398 4.784257 11.990566 43 H 3.979099 3.229666 2.077370 4.562534 11.826781 11 12 13 14 15 11 C 0.000000 12 C 2.088457 0.000000 13 C 3.467127 2.520382 0.000000 14 C 4.331210 3.272423 1.549100 0.000000 15 C 4.197934 3.789797 2.563925 1.567607 0.000000 16 C 4.359291 3.987297 3.594758 2.568909 1.398665 17 C 4.865111 4.992741 4.740678 3.842020 2.402044 18 C 5.270326 5.754749 5.126406 4.372844 2.805244 19 C 5.094467 5.582591 4.443670 3.856695 2.414449 20 C 4.555688 4.672265 3.167934 2.590067 1.395995 21 C 5.683087 4.650619 2.497721 1.477170 2.430248 22 C 6.841526 5.525108 3.573342 2.570399 3.619478 23 C 8.829349 7.179943 5.636238 4.736663 5.850178 24 C 9.032291 7.608854 5.684382 4.795287 5.765605 25 C 10.395456 9.033561 7.003004 6.163802 7.039593 26 C 11.501871 9.999960 8.121913 7.299668 8.250576 27 C 12.768028 11.322880 9.357364 8.558942 9.445794 28 C 13.035736 11.765451 9.617706 8.842168 9.597279 29 C 12.076960 10.963015 8.699203 7.936633 8.584321 30 C 10.733996 9.593235 7.358483 6.563259 7.254018 31 C 14.409159 13.173199 10.989899 10.236571 10.950804 32 H 1.081662 3.132520 4.454498 5.288966 4.951194 33 H 3.148755 1.080261 2.851372 3.381479 4.183785 34 H 4.495539 3.750950 3.826649 2.794635 2.179423 35 H 6.070047 6.719724 6.202506 5.456457 3.889313 36 H 5.966224 5.261960 2.903385 2.194330 2.670983 37 H 9.653213 7.895740 6.547697 5.682474 6.812164 38 H 11.472834 9.833330 8.165052 7.347384 8.390808 39 H 13.634095 12.106128 10.237490 9.447050 10.378452 40 H 12.468894 11.504820 9.151867 8.429704 8.954591 41 H 10.031601 9.052952 6.724278 5.950676 6.516516 42 H 3.743191 3.334149 1.087995 2.176597 2.831179 43 H 4.104630 2.768885 1.092930 2.152747 3.496360 16 17 18 19 20 16 C 0.000000 17 C 1.387625 0.000000 18 C 2.433546 1.397706 0.000000 19 C 2.781917 2.382445 1.379424 0.000000 20 C 2.399083 2.735342 2.385260 1.366844 0.000000 21 C 3.548616 4.683805 4.985481 4.265285 2.995685 22 C 4.494200 5.664596 6.085049 5.477542 4.290444 23 C 6.438232 7.627547 8.225707 7.781527 6.662788 24 C 6.545475 7.628224 7.995066 7.385105 6.304503 25 C 7.849949 8.842979 9.088899 8.419664 7.416348 26 C 8.972065 10.000552 10.339828 9.739736 8.728914 27 C 10.197105 11.162422 11.410218 10.767246 9.812465 28 C 10.434998 11.299412 11.376223 10.641058 9.766473 29 C 9.494086 10.295082 10.257365 9.451698 8.617813 30 C 8.168745 9.027524 9.058588 8.270204 7.368008 31 C 11.794474 12.610691 12.625838 11.871960 11.049509 32 H 5.015812 5.263315 5.522356 5.419060 5.114830 33 H 4.315119 5.463076 6.371372 6.249215 5.255892 34 H 1.083455 2.129217 3.399102 3.863834 3.399712 35 H 3.400005 2.144701 1.089376 2.175052 3.388290 36 H 3.947444 4.863623 4.854314 3.899636 2.687713 37 H 7.294977 8.489247 9.166261 8.793335 7.690980 38 H 9.016885 10.113477 10.591176 10.078554 9.026031 39 H 11.078739 12.067831 12.376085 11.775425 10.810038 40 H 9.909669 10.613239 10.434868 9.566230 8.822329 41 H 7.502975 8.294210 8.211658 7.350227 6.485712 42 H 4.062439 5.021581 5.109818 4.182254 2.926739 43 H 4.460128 5.698394 6.168071 5.493030 4.181491 21 22 23 24 25 21 C 0.000000 22 C 1.384049 0.000000 23 C 3.798055 2.429455 0.000000 24 C 3.533203 2.226457 1.401135 0.000000 25 C 4.809946 3.607087 2.553373 1.471687 0.000000 26 C 6.029844 4.734286 3.021495 2.509334 1.401771 27 C 7.227399 5.991109 4.406483 3.778731 2.422400 28 C 7.420662 6.334918 5.219898 4.268026 2.796562 29 C 6.474010 5.549417 4.970881 3.758564 2.422668 30 C 5.107973 4.164745 3.794785 2.479464 1.402336 31 C 8.800320 7.748979 6.624666 5.698007 4.226563 32 H 6.612181 7.822704 9.868419 10.026682 11.370396 33 H 4.659936 5.286391 6.627931 7.229705 8.674685 34 H 3.876749 4.599207 6.247285 6.584574 7.953960 35 H 6.015880 7.072171 9.158878 8.894529 9.925263 36 H 1.085042 2.090109 4.464285 3.872879 4.928419 37 H 4.844359 3.492216 1.081491 2.236800 2.942425 38 H 6.214781 4.851177 2.716693 2.747934 2.167247 39 H 8.163509 6.880975 5.061178 4.655233 3.406113 40 H 6.953642 6.190208 5.916236 4.626638 3.406796 41 H 4.475366 3.773420 4.067886 2.668585 2.149013 42 H 2.700436 3.899403 6.110558 5.917965 7.111091 43 H 2.771055 3.490835 5.224062 5.394423 6.707708 26 27 28 29 30 26 C 0.000000 27 C 1.386035 0.000000 28 C 2.411211 1.401711 0.000000 29 C 2.791680 2.428892 1.402197 0.000000 30 C 2.417447 2.791108 2.410772 1.385363 0.000000 31 C 3.717766 2.451242 1.430002 2.453287 3.718382 32 H 12.508347 13.758182 13.977451 12.975033 11.646314 33 H 9.527417 10.878608 11.437282 10.744975 9.375948 34 H 8.961293 10.242076 10.620740 9.793173 8.447616 35 H 11.171776 12.195125 12.107095 10.971915 9.829116 36 H 6.257236 7.328074 7.315548 6.221074 4.922442 37 H 2.889525 4.223398 5.272107 5.308795 4.318532 38 H 1.084686 2.129673 3.386516 3.876240 3.408356 39 H 2.148120 1.084455 2.158262 3.410871 3.875549 40 H 3.876273 3.410808 2.158622 1.084606 2.148083 41 H 3.396355 3.875196 3.397210 2.146668 1.084153 42 H 8.315435 9.464809 9.574245 8.553663 7.267459 43 H 7.718039 8.967647 9.325592 8.514263 7.189539 31 32 33 34 35 31 C 0.000000 32 H 15.336960 0.000000 33 H 12.855777 4.164478 0.000000 34 H 12.007334 5.225033 3.854654 0.000000 35 H 13.312423 6.176589 7.358266 4.266659 0.000000 36 H 8.632399 6.801169 5.440469 4.512472 5.830859 37 H 6.604310 10.707690 7.238112 6.994962 10.083598 38 H 4.579016 12.509093 9.257156 8.876445 11.452495 39 H 2.672812 14.643383 11.596040 11.055553 13.162118 40 H 2.675669 13.316820 11.373845 10.309434 11.090695 41 H 4.597017 10.898276 8.947349 7.896042 8.969127 42 H 10.896843 4.585167 3.833820 4.529171 6.147908 43 H 10.699689 5.131884 2.765091 4.511866 7.251407 36 37 38 39 40 36 H 0.000000 37 H 5.542714 0.000000 38 H 6.614430 2.218323 0.000000 39 H 8.330011 4.666293 2.452140 0.000000 40 H 6.542925 6.333890 4.960796 4.305510 0.000000 41 H 4.111102 4.801414 4.302194 4.959648 2.479742 42 H 2.680094 7.085555 8.488751 10.398069 8.890193 43 H 3.317317 6.054680 7.680482 9.789999 9.045078 41 42 43 41 H 0.000000 42 H 6.527273 0.000000 43 H 6.676259 1.782348 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): 0.3150513 0.0583377 0.0552082 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 2801.3843929392 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-83015.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= 37192323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1151. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 1907 1863. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1151. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2594 1224. Error on total polarization charges = 0.00821 SCF Done: E(RAPF) = -1753.54017657 A.U. after 5 cycles NFock= 5 Conv=0.27D-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 0.000000462 -0.000000010 -0.000000006 2 9 -0.000001108 -0.000000428 0.000000540 3 9 -0.000000833 -0.000000017 -0.000000298 4 8 -0.000000151 0.000000002 -0.000000083 5 1 -0.000000191 -0.000000088 0.000000137 6 7 -0.000000914 0.000000227 -0.000000564 7 7 -0.000000978 0.000000254 -0.000000605 8 7 -0.000000664 0.000000217 -0.000000531 9 7 0.000000351 0.000000057 0.000000113 10 7 0.000001685 -0.000000055 0.000000442 11 6 -0.000001123 0.000000264 -0.000000618 12 6 -0.000000631 0.000000227 -0.000000543 13 6 -0.000000433 0.000000230 -0.000000469 14 6 -0.000000327 0.000000022 -0.000000188 15 6 -0.000000689 0.000000055 -0.000000042 16 6 -0.000000752 -0.000000214 0.000000207 17 6 -0.000001019 -0.000000311 0.000000343 18 6 -0.000001134 -0.000000208 0.000000381 19 6 -0.000001080 -0.000000546 0.000000158 20 6 -0.000000826 0.000000071 -0.000000021 21 6 -0.000000091 0.000000064 -0.000000152 22 6 0.000000198 -0.000000004 0.000000008 23 6 0.000000747 0.000000040 0.000000209 24 6 0.000000664 -0.000000052 0.000000183 25 6 0.000000909 -0.000000017 0.000000180 26 6 0.000001246 0.000000011 0.000000227 27 6 0.000001457 -0.000000077 0.000000291 28 6 0.000001315 -0.000000025 0.000000286 29 6 0.000000975 -0.000000011 0.000000212 30 6 0.000000769 -0.000000050 0.000000192 31 6 0.000001495 -0.000000020 0.000000455 32 1 -0.000001374 0.000000239 -0.000000678 33 1 -0.000000399 0.000000251 -0.000000492 34 1 -0.000000618 -0.000000227 0.000000233 35 1 -0.000001391 -0.000000450 0.000000460 36 1 -0.000000233 0.000000080 -0.000000108 37 1 0.000001002 -0.000000009 0.000000196 38 1 0.000001337 0.000000005 0.000000257 39 1 0.000001690 -0.000000024 0.000000383 40 1 0.000000875 -0.000000041 0.000000265 41 1 0.000000519 -0.000000019 0.000000144 42 1 -0.000000532 0.000000277 -0.000000543 43 1 -0.000000203 0.000000309 -0.000000560 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001690 RMS 0.000000584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000217 RMS 0.000000030 Search for a local minimum. Step number 99 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 99 DE= -3.18D-11 DEPred=-1.73D-11 R= 1.84D+00 Trust test= 1.84D+00 RLast= 9.31D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 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 --- 0.00066 0.00326 0.00489 0.00533 0.00825 Eigenvalues --- 0.01191 0.01504 0.01531 0.01707 0.01787 Eigenvalues --- 0.01818 0.01886 0.01940 0.02027 0.02064 Eigenvalues --- 0.02064 0.02104 0.02127 0.02132 0.02170 Eigenvalues --- 0.02171 0.02185 0.02201 0.02207 0.02288 Eigenvalues --- 0.02310 0.02342 0.02461 0.02479 0.02496 Eigenvalues --- 0.02533 0.03983 0.04570 0.04882 0.05498 Eigenvalues --- 0.05820 0.06317 0.06526 0.07193 0.07358 Eigenvalues --- 0.07719 0.08345 0.09459 0.11914 0.12701 Eigenvalues --- 0.15021 0.15710 0.15852 0.15931 0.15961 Eigenvalues --- 0.15994 0.16003 0.16006 0.16031 0.16068 Eigenvalues --- 0.16197 0.16702 0.18776 0.20820 0.22033 Eigenvalues --- 0.22685 0.22939 0.23024 0.23358 0.23711 Eigenvalues --- 0.23919 0.24252 0.24423 0.24746 0.24983 Eigenvalues --- 0.25056 0.25129 0.25476 0.25832 0.26045 Eigenvalues --- 0.27373 0.28296 0.31767 0.33127 0.34320 Eigenvalues --- 0.34444 0.34665 0.34971 0.35221 0.35327 Eigenvalues --- 0.35358 0.35389 0.35445 0.35539 0.35759 Eigenvalues --- 0.35839 0.35927 0.36342 0.37156 0.39844 Eigenvalues --- 0.40308 0.40910 0.41461 0.41780 0.42384 Eigenvalues --- 0.43107 0.44055 0.44811 0.45567 0.45755 Eigenvalues --- 0.46192 0.46527 0.46808 0.47109 0.48513 Eigenvalues --- 0.49482 0.50043 0.51602 0.51955 0.52203 Eigenvalues --- 0.53285 0.54200 0.54732 0.56109 0.57137 Eigenvalues --- 0.59863 0.66031 1.26375 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-6.30781711D-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: 0.85350 0.14650 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000449 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35230 0.00000 -0.00000 0.00000 0.00000 3.35230 R2 3.19339 0.00000 0.00000 0.00000 0.00000 3.19339 R3 2.54305 -0.00000 0.00000 -0.00000 -0.00000 2.54305 R4 2.58660 -0.00000 0.00000 -0.00000 -0.00000 2.58660 R5 1.82708 0.00000 0.00000 0.00000 0.00000 1.82708 R6 2.66304 0.00000 -0.00000 0.00000 0.00000 2.66304 R7 2.56909 0.00000 -0.00000 0.00000 0.00000 2.56909 R8 2.49445 -0.00000 -0.00000 -0.00000 -0.00000 2.49445 R9 2.55544 0.00000 -0.00000 0.00000 0.00000 2.55544 R10 2.49580 -0.00000 0.00000 -0.00000 -0.00000 2.49580 R11 2.54688 0.00000 0.00000 0.00000 0.00000 2.54688 R12 2.72366 0.00000 -0.00000 0.00000 0.00000 2.72366 R13 2.53348 0.00000 0.00000 -0.00000 0.00000 2.53348 R14 2.53435 0.00000 -0.00000 0.00000 0.00000 2.53435 R15 2.19709 0.00000 -0.00000 0.00000 0.00000 2.19709 R16 2.04404 0.00000 -0.00000 0.00000 0.00000 2.04404 R17 2.04140 -0.00000 -0.00000 -0.00000 -0.00000 2.04140 R18 2.92738 0.00000 0.00000 -0.00000 0.00000 2.92738 R19 2.05601 0.00000 -0.00000 0.00000 0.00000 2.05601 R20 2.06534 0.00000 -0.00000 0.00000 0.00000 2.06534 R21 2.96235 0.00000 0.00000 0.00000 0.00000 2.96235 R22 2.79145 0.00000 0.00000 0.00000 0.00000 2.79145 R23 2.64309 0.00000 -0.00000 0.00000 0.00000 2.64309 R24 2.63805 -0.00000 -0.00000 -0.00000 -0.00000 2.63805 R25 2.62223 -0.00000 0.00000 -0.00000 0.00000 2.62223 R26 2.04743 0.00000 -0.00000 0.00000 0.00000 2.04743 R27 2.64128 -0.00000 -0.00000 0.00000 0.00000 2.64128 R28 2.60673 -0.00000 0.00000 -0.00000 -0.00000 2.60673 R29 2.05862 -0.00000 -0.00000 -0.00000 -0.00000 2.05862 R30 2.58296 -0.00000 0.00000 -0.00000 -0.00000 2.58296 R31 2.61547 0.00000 -0.00000 0.00000 0.00000 2.61547 R32 2.05043 0.00000 -0.00000 0.00000 0.00000 2.05043 R33 2.64776 -0.00000 0.00000 -0.00000 -0.00000 2.64776 R34 2.04372 0.00000 -0.00000 0.00000 0.00000 2.04372 R35 2.78109 -0.00000 0.00000 -0.00000 -0.00000 2.78109 R36 2.64896 -0.00000 0.00000 -0.00000 -0.00000 2.64896 R37 2.65003 0.00000 0.00000 -0.00000 -0.00000 2.65003 R38 2.61923 0.00000 -0.00000 0.00000 0.00000 2.61923 R39 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R40 2.64885 0.00000 0.00000 0.00000 0.00000 2.64885 R41 2.04932 0.00000 -0.00000 0.00000 0.00000 2.04932 R42 2.64977 0.00000 -0.00000 0.00000 0.00000 2.64977 R43 2.70231 0.00000 -0.00000 0.00000 0.00000 2.70231 R44 2.61796 0.00000 -0.00000 0.00000 0.00000 2.61796 R45 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R46 2.04875 0.00000 -0.00000 0.00000 0.00000 2.04875 A1 1.55406 0.00000 -0.00000 0.00000 0.00000 1.55406 A2 1.90318 -0.00000 0.00000 -0.00000 -0.00000 1.90318 A3 1.78730 0.00000 0.00000 0.00000 0.00000 1.78730 A4 1.78511 -0.00000 -0.00000 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0.00000 0.00000 0.00000 -3.12697 D78 0.00386 0.00000 0.00000 0.00000 0.00000 0.00386 D79 -3.07753 0.00000 0.00001 0.00000 0.00001 -3.07752 D80 0.06397 0.00000 0.00001 0.00000 0.00001 0.06397 D81 0.07539 0.00000 0.00001 0.00000 0.00001 0.07539 D82 -3.06630 0.00000 0.00001 0.00000 0.00001 -3.06630 D83 -3.13895 -0.00000 0.00000 0.00000 0.00000 -3.13895 D84 0.00829 -0.00000 0.00000 -0.00000 0.00000 0.00829 D85 0.00274 -0.00000 0.00000 -0.00000 0.00000 0.00274 D86 -3.13320 0.00000 0.00000 -0.00000 0.00000 -3.13320 D87 3.13923 -0.00000 -0.00000 -0.00000 -0.00000 3.13923 D88 -0.00124 0.00000 -0.00000 -0.00000 -0.00000 -0.00124 D89 -0.00245 -0.00000 -0.00000 0.00000 -0.00000 -0.00245 D90 3.14026 0.00000 -0.00000 -0.00000 -0.00000 3.14026 D91 -0.00102 0.00000 -0.00000 0.00000 -0.00000 -0.00102 D92 -3.14069 0.00000 0.00000 -0.00000 0.00000 -3.14069 D93 3.13505 0.00000 -0.00000 0.00000 -0.00000 3.13504 D94 -0.00463 -0.00000 -0.00000 0.00000 -0.00000 -0.00463 D95 -0.00102 -0.00000 -0.00000 0.00000 -0.00000 -0.00102 D96 3.14135 -0.00000 0.00000 0.00000 0.00000 3.14135 D97 3.13866 0.00000 -0.00000 0.00000 -0.00000 3.13866 D98 -0.00215 0.00000 -0.00000 0.00000 -0.00000 -0.00215 D99 0.00130 -0.00000 0.00000 -0.00000 0.00000 0.00130 D100 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D101 -3.14107 -0.00000 -0.00000 -0.00000 -0.00000 -3.14107 D102 -0.00018 0.00000 -0.00000 0.00000 -0.00000 -0.00018 D103 0.00045 0.00000 0.00000 -0.00000 0.00000 0.00045 D104 3.14091 0.00000 0.00000 0.00000 0.00000 3.14092 D105 -3.14043 0.00000 0.00000 -0.00000 0.00000 -3.14043 D106 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000027 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-8.331323D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188301 5.347829 7.722856 2 9 0 -0.344092 7.422917 1.453276 3 9 0 2.950017 10.166724 4.809992 4 8 0 2.719517 5.927454 5.037973 5 1 0 1.771456 5.742810 4.994541 6 7 0 5.179229 6.080570 1.628702 7 7 0 4.919261 8.144660 2.520674 8 7 0 4.750543 7.192477 3.465952 9 7 0 1.879731 7.719599 8.749509 10 7 0 -0.096603 9.160460 15.950382 11 6 0 5.173798 7.427109 1.441490 12 6 0 4.904915 5.972060 2.915324 13 6 0 4.413373 7.545202 4.822138 14 6 0 2.912824 7.320034 5.134174 15 6 0 2.012012 8.104092 4.118701 16 6 0 1.196085 7.402887 3.224924 17 6 0 0.435487 8.112371 2.306434 18 6 0 0.408449 9.509777 2.296058 19 6 0 1.248416 10.183511 3.158235 20 6 0 2.047294 9.496763 4.029115 21 6 0 2.560823 7.839703 6.471362 22 6 0 2.201591 7.117192 7.595872 23 6 0 1.753333 5.496161 9.349034 24 6 0 1.635889 6.839038 9.731222 25 6 0 1.266571 7.314691 11.074063 26 6 0 1.078614 6.427626 12.143056 27 6 0 0.727863 6.898031 13.398758 28 6 0 0.560140 8.274454 13.603997 29 6 0 0.748078 9.170784 12.542193 30 6 0 1.098237 8.689873 11.291055 31 6 0 0.198005 8.763482 14.898067 32 1 0 5.368851 7.893621 0.485293 33 1 0 4.809607 5.058632 3.484120 34 1 0 1.179773 6.320367 3.182974 35 1 0 -0.313657 10.013230 1.654313 36 1 0 2.573268 8.916985 6.600304 37 1 0 1.594792 4.613722 9.953840 38 1 0 1.209424 5.359460 12.007209 39 1 0 0.584712 6.206687 14.221919 40 1 0 0.618281 10.235438 12.703547 41 1 0 1.245080 9.375144 10.463874 42 1 0 4.669888 8.593160 4.962553 43 1 0 4.995824 6.929212 5.511922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072950 0.000000 3 F 5.682142 5.444922 0.000000 4 O 2.797633 4.946934 4.251649 0.000000 5 H 2.788094 4.454083 4.581930 0.966850 0.000000 6 N 6.827977 5.686804 5.637965 4.206751 4.801654 7 N 6.507157 5.418776 3.634233 4.011442 4.668788 8 N 5.299909 5.482633 3.727531 2.862970 3.648709 9 N 2.602792 7.633375 4.759593 4.206248 4.244903 10 N 9.351424 14.602958 11.593220 11.724485 11.627572 11 C 7.258935 5.517904 4.878268 4.605122 5.199708 12 C 5.557159 5.638674 5.000660 3.046898 3.767528 13 C 4.265390 5.830750 3.002322 2.352199 3.202821 14 C 3.334036 4.916004 2.865331 1.409220 1.951885 15 C 4.540704 3.622115 2.369006 2.466450 2.529944 16 C 5.043723 2.347612 3.636965 2.790142 2.493682 17 C 6.328718 1.345721 4.100126 4.177554 3.824337 18 C 7.066810 2.373096 3.634695 5.068744 4.830076 19 C 6.715874 3.614394 2.371503 4.879710 4.833779 20 C 5.556730 4.080994 1.368768 3.769568 3.885910 21 C 2.813262 5.813211 2.885593 2.395096 2.683480 22 C 1.773963 6.656233 4.197727 2.868200 2.973359 23 C 1.689869 8.393722 6.621867 4.439006 4.361511 24 C 2.561718 8.531449 6.084319 4.902227 4.863768 25 C 3.993585 9.755279 7.085666 6.361593 6.299707 26 C 4.683539 10.829870 8.441376 7.309237 7.214587 27 C 6.062332 12.004962 9.454587 8.649360 8.547191 28 C 6.767856 12.214040 9.307347 9.140465 9.055344 29 C 6.317850 11.278827 8.101071 8.409463 8.352566 30 C 5.008946 10.023342 6.900316 7.025706 6.984590 31 C 8.192168 13.522329 10.550446 10.565157 10.472824 32 H 8.305375 5.813456 5.451677 5.622426 6.156343 33 H 4.992170 6.022855 5.595411 2.745503 3.461190 34 H 4.751156 2.555315 4.536013 2.442583 1.991340 35 H 8.053134 2.598281 4.542404 6.110880 5.808727 36 H 3.761275 6.102058 2.215627 3.376323 3.646473 37 H 2.422490 9.160263 7.689710 5.211204 5.089272 38 H 4.394772 10.865393 8.828329 7.153549 7.045591 39 H 6.748848 12.860020 10.481456 9.432933 9.314936 40 H 7.152690 11.636367 8.231034 9.040738 8.996794 41 H 4.962067 9.355614 5.958170 6.595524 6.586693 42 H 4.930488 6.230929 2.336094 3.303880 4.065271 43 H 3.907836 6.725403 3.893523 2.531742 3.474447 6 7 8 9 10 6 N 0.000000 7 N 2.263551 0.000000 8 N 2.189885 1.352282 0.000000 9 N 8.017418 6.943904 6.036173 0.000000 10 N 15.570185 14.371771 13.536203 7.604903 0.000000 11 C 1.359502 1.320721 2.081500 8.021443 15.533498 12 C 1.320008 2.208199 1.347753 6.800245 14.321097 13 C 3.595791 2.431462 1.441298 4.676964 12.115559 14 C 4.354446 3.396495 2.485245 3.781214 11.376914 15 C 4.508437 3.317746 2.959167 4.648624 12.064445 16 C 4.490199 3.861119 3.568828 5.575725 12.911134 17 C 5.204866 4.489006 4.561841 6.614630 13.694486 18 C 5.913135 4.718201 5.058884 6.856853 13.668126 19 C 5.884291 4.247176 4.615827 6.142619 12.903284 20 C 5.219327 3.514509 3.596448 5.046633 12.117178 21 C 5.779442 4.611200 3.774422 2.380812 9.932680 22 C 6.748928 5.847996 4.853768 1.340659 8.902499 23 C 8.466512 7.978982 6.816994 2.306314 7.773490 24 C 8.875887 8.029769 7.005684 1.341122 6.860647 25 C 10.297902 9.337636 8.368772 2.437923 5.389211 26 C 11.291020 10.501858 9.453052 3.718487 4.831692 27 C 12.610199 11.724104 10.720508 4.859762 3.508435 28 C 13.021398 11.910451 11.023163 5.061150 2.592651 29 C 12.177389 10.903327 10.114918 4.215570 3.511317 30 C 10.808517 9.582123 8.764347 2.830481 4.833055 31 C 14.425209 13.261714 12.405117 6.459308 1.162649 32 H 2.151857 2.099506 3.123817 8.972263 16.451293 33 H 2.150246 3.234783 2.134740 6.587051 14.010838 34 H 4.297547 4.213129 3.686603 5.782223 13.141613 35 H 6.755610 5.623662 6.073286 7.772612 14.323126 36 H 6.289126 4.769020 4.187913 2.556131 9.726842 37 H 9.181926 8.875335 7.661686 3.343363 7.713116 38 H 11.135204 10.560047 9.426163 4.078257 5.630445 39 H 13.405767 12.627873 11.576560 5.823508 3.489492 40 H 12.677436 11.249920 10.567325 4.853362 3.494077 41 H 10.217241 8.837880 8.125467 2.466305 5.652254 42 H 4.205603 2.495218 2.051398 4.784257 11.990565 43 H 3.979099 3.229666 2.077370 4.562533 11.826780 11 12 13 14 15 11 C 0.000000 12 C 2.088457 0.000000 13 C 3.467127 2.520382 0.000000 14 C 4.331210 3.272423 1.549100 0.000000 15 C 4.197934 3.789797 2.563925 1.567608 0.000000 16 C 4.359291 3.987297 3.594758 2.568909 1.398665 17 C 4.865111 4.992742 4.740678 3.842020 2.402044 18 C 5.270326 5.754749 5.126406 4.372845 2.805244 19 C 5.094466 5.582590 4.443669 3.856694 2.414448 20 C 4.555688 4.672265 3.167934 2.590067 1.395995 21 C 5.683087 4.650619 2.497721 1.477170 2.430248 22 C 6.841526 5.525107 3.573342 2.570400 3.619479 23 C 8.829348 7.179942 5.636237 4.736664 5.850180 24 C 9.032291 7.608853 5.684382 4.795287 5.765607 25 C 10.395456 9.033561 7.003004 6.163802 7.039594 26 C 11.501870 9.999958 8.121911 7.299668 8.250578 27 C 12.768026 11.322878 9.357362 8.558942 9.445796 28 C 13.035736 11.765450 9.617706 8.842169 9.597281 29 C 12.076961 10.963016 8.699204 7.936633 8.584321 30 C 10.733997 9.593236 7.358484 6.563259 7.254019 31 C 14.409159 13.173199 10.989899 10.236572 10.950806 32 H 1.081662 3.132520 4.454498 5.288966 4.951194 33 H 3.148755 1.080261 2.851372 3.381479 4.183785 34 H 4.495539 3.750951 3.826649 2.794635 2.179423 35 H 6.070047 6.719724 6.202506 5.456457 3.889313 36 H 5.966225 5.261961 2.903386 2.194331 2.670983 37 H 9.653213 7.895739 6.547697 5.682474 6.812165 38 H 11.472831 9.833326 8.165048 7.347383 8.390811 39 H 13.634093 12.106125 10.237487 9.447050 10.378455 40 H 12.468896 11.504822 9.151869 8.429705 8.954591 41 H 10.031603 9.052954 6.724281 5.950676 6.516515 42 H 3.743191 3.334149 1.087995 2.176597 2.831179 43 H 4.104630 2.768885 1.092930 2.152747 3.496361 16 17 18 19 20 16 C 0.000000 17 C 1.387625 0.000000 18 C 2.433546 1.397706 0.000000 19 C 2.781916 2.382444 1.379424 0.000000 20 C 2.399083 2.735342 2.385260 1.366844 0.000000 21 C 3.548616 4.683805 4.985481 4.265285 2.995685 22 C 4.494201 5.664597 6.085051 5.477543 4.290445 23 C 6.438234 7.627549 8.225710 7.781529 6.662790 24 C 6.545477 7.628226 7.995068 7.385107 6.304505 25 C 7.849950 8.842981 9.088901 8.419666 7.416350 26 C 8.972069 10.000556 10.339833 9.739739 8.728916 27 C 10.197108 11.162426 11.410223 10.767250 9.812467 28 C 10.435000 11.299414 11.376226 10.641061 9.766475 29 C 9.494086 10.295082 10.257365 9.451699 8.617813 30 C 8.168744 9.027523 9.058588 8.270204 7.368009 31 C 11.794475 12.610693 12.625841 11.871963 11.049510 32 H 5.015812 5.263315 5.522356 5.419059 5.114830 33 H 4.315120 5.463076 6.371372 6.249214 5.255892 34 H 1.083455 2.129217 3.399102 3.863833 3.399712 35 H 3.400005 2.144701 1.089376 2.175051 3.388291 36 H 3.947444 4.863624 4.854315 3.899636 2.687713 37 H 7.294979 8.489249 9.166263 8.793337 7.690982 38 H 9.016890 10.113484 10.591183 10.078558 9.026034 39 H 11.078744 12.067837 12.376091 11.775429 10.810041 40 H 9.909667 10.613237 10.434866 9.566230 8.822329 41 H 7.502972 8.294207 8.211655 7.350226 6.485711 42 H 4.062439 5.021581 5.109817 4.182254 2.926739 43 H 4.460128 5.698394 6.168071 5.493029 4.181490 21 22 23 24 25 21 C 0.000000 22 C 1.384049 0.000000 23 C 3.798056 2.429456 0.000000 24 C 3.533203 2.226457 1.401135 0.000000 25 C 4.809946 3.607087 2.553373 1.471687 0.000000 26 C 6.029844 4.734286 3.021495 2.509334 1.401771 27 C 7.227399 5.991109 4.406483 3.778731 2.422400 28 C 7.420662 6.334918 5.219898 4.268025 2.796562 29 C 6.474010 5.549417 4.970880 3.758564 2.422668 30 C 5.107973 4.164745 3.794785 2.479463 1.402336 31 C 8.800320 7.748980 6.624666 5.698007 4.226563 32 H 6.612182 7.822705 9.868419 10.026682 11.370396 33 H 4.659936 5.286390 6.627930 7.229704 8.674684 34 H 3.876749 4.599208 6.247287 6.584575 7.953961 35 H 6.015880 7.072173 9.158881 8.894531 9.925266 36 H 1.085042 2.090109 4.464286 3.872879 4.928420 37 H 4.844360 3.492217 1.081491 2.236800 2.942424 38 H 6.214780 4.851177 2.716693 2.747934 2.167247 39 H 8.163509 6.880975 5.061178 4.655233 3.406113 40 H 6.953643 6.190208 5.916236 4.626638 3.406796 41 H 4.475367 3.773420 4.067886 2.668585 2.149013 42 H 2.700436 3.899403 6.110558 5.917965 7.111090 43 H 2.771055 3.490834 5.224060 5.394422 6.707707 26 27 28 29 30 26 C 0.000000 27 C 1.386035 0.000000 28 C 2.411211 1.401712 0.000000 29 C 2.791680 2.428892 1.402197 0.000000 30 C 2.417447 2.791108 2.410772 1.385363 0.000000 31 C 3.717766 2.451242 1.430002 2.453288 3.718383 32 H 12.508346 13.758181 13.977451 12.975034 11.646315 33 H 9.527415 10.878606 11.437281 10.744975 9.375949 34 H 8.961296 10.242078 10.620741 9.793172 8.447615 35 H 11.171782 12.195131 12.107098 10.971915 9.829116 36 H 6.257236 7.328074 7.315549 6.221075 4.922443 37 H 2.889525 4.223398 5.272107 5.308795 4.318531 38 H 1.084686 2.129673 3.386516 3.876240 3.408356 39 H 2.148121 1.084455 2.158262 3.410871 3.875549 40 H 3.876273 3.410808 2.158622 1.084606 2.148083 41 H 3.396355 3.875196 3.397210 2.146668 1.084153 42 H 8.315432 9.464807 9.574245 8.553665 7.267461 43 H 7.718035 8.967644 9.325591 8.514264 7.189540 31 32 33 34 35 31 C 0.000000 32 H 15.336961 0.000000 33 H 12.855776 4.164478 0.000000 34 H 12.007335 5.225034 3.854654 0.000000 35 H 13.312426 6.176589 7.358266 4.266659 0.000000 36 H 8.632399 6.801170 5.440469 4.512471 5.830859 37 H 6.604310 10.707690 7.238111 6.994963 10.083601 38 H 4.579017 12.509091 9.257152 8.876450 11.452503 39 H 2.672812 14.643381 11.596037 11.055556 13.162126 40 H 2.675669 13.316822 11.373846 10.309431 11.090692 41 H 4.597017 10.898278 8.947351 7.896039 8.969123 42 H 10.896843 4.585167 3.833820 4.529171 6.147907 43 H 10.699688 5.131884 2.765091 4.511866 7.251407 36 37 38 39 40 36 H 0.000000 37 H 5.542715 0.000000 38 H 6.614430 2.218324 0.000000 39 H 8.330011 4.666293 2.452141 0.000000 40 H 6.542925 6.333889 4.960796 4.305510 0.000000 41 H 4.111103 4.801413 4.302194 4.959648 2.479742 42 H 2.680094 7.085555 8.488746 10.398066 8.890196 43 H 3.317317 6.054679 7.680475 9.789994 9.045081 41 42 43 41 H 0.000000 42 H 6.527277 0.000000 43 H 6.676263 1.782348 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): 0.3150513 0.0583377 0.0552082 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 2801.3843100474 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-83015.chk" B after Tr= -0.000006 0.000003 -0.000002 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37192323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 35. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1240 280. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 35. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1240 280. Error on total polarization charges = 0.00821 SCF Done: E(RAPF) = -1753.54017657 A.U. after 4 cycles NFock= 4 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 0.000000443 0.000000032 0.000000062 2 9 -0.000001119 -0.000000452 0.000000523 3 9 -0.000000735 0.000000056 -0.000000206 4 8 -0.000000202 0.000000038 -0.000000072 5 1 -0.000000155 -0.000000096 0.000000123 6 7 -0.000000912 0.000000244 -0.000000598 7 7 -0.000000984 0.000000247 -0.000000596 8 7 -0.000000666 0.000000228 -0.000000526 9 7 0.000000367 -0.000000001 0.000000051 10 7 0.000001691 -0.000000064 0.000000416 11 6 -0.000001117 0.000000226 -0.000000618 12 6 -0.000000629 0.000000248 -0.000000543 13 6 -0.000000431 0.000000229 -0.000000442 14 6 -0.000000338 0.000000022 -0.000000159 15 6 -0.000000631 -0.000000118 0.000000050 16 6 -0.000000746 -0.000000224 0.000000194 17 6 -0.000001015 -0.000000322 0.000000348 18 6 -0.000001207 -0.000000344 0.000000317 19 6 -0.000001107 -0.000000158 0.000000117 20 6 -0.000000849 -0.000000090 -0.000000032 21 6 -0.000000133 0.000000039 -0.000000051 22 6 0.000000207 0.000000021 -0.000000002 23 6 0.000000776 0.000000003 0.000000114 24 6 0.000000683 0.000000035 0.000000108 25 6 0.000000899 -0.000000006 0.000000195 26 6 0.000001234 -0.000000001 0.000000237 27 6 0.000001434 -0.000000056 0.000000317 28 6 0.000001320 -0.000000054 0.000000277 29 6 0.000000986 -0.000000008 0.000000230 30 6 0.000000784 -0.000000041 0.000000188 31 6 0.000001496 -0.000000019 0.000000458 32 1 -0.000001377 0.000000239 -0.000000672 33 1 -0.000000399 0.000000247 -0.000000486 34 1 -0.000000619 -0.000000211 0.000000239 35 1 -0.000001402 -0.000000438 0.000000452 36 1 -0.000000229 0.000000037 -0.000000121 37 1 0.000001004 0.000000003 0.000000189 38 1 0.000001330 0.000000009 0.000000257 39 1 0.000001685 -0.000000013 0.000000368 40 1 0.000000882 -0.000000046 0.000000266 41 1 0.000000523 -0.000000027 0.000000156 42 1 -0.000000529 0.000000264 -0.000000550 43 1 -0.000000213 0.000000321 -0.000000579 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001691 RMS 0.000000583 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 0.000000012 Search for a local minimum. Step number 100 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 22 100 Trust test= 0.00D+00 RLast= 1.43D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 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 --- 0.00065 0.00331 0.00490 0.00542 0.00825 Eigenvalues --- 0.01194 0.01502 0.01531 0.01708 0.01786 Eigenvalues --- 0.01818 0.01876 0.01933 0.02027 0.02064 Eigenvalues --- 0.02064 0.02101 0.02127 0.02133 0.02169 Eigenvalues --- 0.02172 0.02181 0.02201 0.02208 0.02260 Eigenvalues --- 0.02300 0.02343 0.02462 0.02480 0.02496 Eigenvalues --- 0.02531 0.03980 0.04583 0.04880 0.05497 Eigenvalues --- 0.05821 0.06290 0.06527 0.07185 0.07356 Eigenvalues --- 0.07724 0.08346 0.09460 0.11924 0.12690 Eigenvalues --- 0.15004 0.15692 0.15859 0.15930 0.15962 Eigenvalues --- 0.15994 0.16003 0.16006 0.16030 0.16068 Eigenvalues --- 0.16190 0.16664 0.18808 0.20772 0.22033 Eigenvalues --- 0.22680 0.22937 0.23023 0.23364 0.23716 Eigenvalues --- 0.23922 0.24262 0.24431 0.24751 0.24979 Eigenvalues --- 0.25050 0.25139 0.25475 0.25831 0.26040 Eigenvalues --- 0.27389 0.28307 0.31738 0.33129 0.34322 Eigenvalues --- 0.34449 0.34662 0.34971 0.35222 0.35327 Eigenvalues --- 0.35357 0.35387 0.35444 0.35539 0.35753 Eigenvalues --- 0.35836 0.35926 0.36330 0.37169 0.39826 Eigenvalues --- 0.40353 0.40840 0.41463 0.41749 0.42383 Eigenvalues --- 0.43136 0.44072 0.44823 0.45573 0.45758 Eigenvalues --- 0.46167 0.46529 0.46813 0.47101 0.48532 Eigenvalues --- 0.49485 0.50023 0.51591 0.51956 0.52189 Eigenvalues --- 0.53285 0.54198 0.54704 0.56118 0.57155 Eigenvalues --- 0.59865 0.66107 1.26365 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-2.65645264D-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= 6.49448596D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003391 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35230 -0.00000 0.00000 -0.00000 -0.00000 3.35230 R2 3.19339 -0.00000 0.00000 -0.00000 -0.00000 3.19339 R3 2.54305 0.00000 0.00000 0.00000 0.00000 2.54305 R4 2.58660 0.00000 0.00000 -0.00000 -0.00000 2.58660 R5 1.82708 -0.00000 0.00000 -0.00000 -0.00000 1.82708 R6 2.66304 -0.00000 0.00000 -0.00000 -0.00000 2.66304 R7 2.56909 -0.00000 0.00000 -0.00000 -0.00000 2.56909 R8 2.49445 -0.00000 0.00000 0.00000 0.00000 2.49445 R9 2.55544 0.00000 0.00000 -0.00000 -0.00000 2.55544 R10 2.49580 0.00000 0.00000 0.00000 0.00000 2.49580 R11 2.54688 -0.00000 0.00000 -0.00000 -0.00000 2.54688 R12 2.72366 0.00000 0.00000 0.00000 0.00000 2.72366 R13 2.53348 -0.00000 0.00000 -0.00000 -0.00000 2.53348 R14 2.53435 -0.00000 0.00000 0.00000 0.00000 2.53435 R15 2.19709 -0.00000 0.00000 -0.00000 -0.00000 2.19709 R16 2.04404 -0.00000 0.00000 -0.00000 -0.00000 2.04404 R17 2.04140 -0.00000 0.00000 -0.00000 -0.00000 2.04140 R18 2.92738 -0.00000 0.00000 -0.00000 -0.00000 2.92738 R19 2.05601 0.00000 0.00000 -0.00000 -0.00000 2.05601 R20 2.06534 -0.00000 0.00000 -0.00000 -0.00000 2.06534 R21 2.96235 -0.00000 0.00000 0.00000 0.00000 2.96235 R22 2.79145 -0.00000 0.00000 -0.00000 -0.00000 2.79145 R23 2.64309 0.00000 0.00000 0.00000 0.00000 2.64309 R24 2.63805 0.00000 0.00000 0.00000 0.00000 2.63805 R25 2.62223 -0.00000 0.00000 -0.00000 -0.00000 2.62223 R26 2.04743 -0.00000 0.00000 0.00000 0.00000 2.04743 R27 2.64128 0.00000 0.00000 0.00000 0.00000 2.64128 R28 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R29 2.05862 0.00000 0.00000 0.00000 0.00000 2.05862 R30 2.58296 0.00000 0.00000 0.00000 0.00000 2.58296 R31 2.61547 -0.00000 0.00000 0.00000 0.00000 2.61547 R32 2.05043 -0.00000 0.00000 -0.00000 -0.00000 2.05043 R33 2.64776 0.00000 0.00000 0.00000 0.00000 2.64776 R34 2.04372 -0.00000 0.00000 0.00000 0.00000 2.04372 R35 2.78109 -0.00000 0.00000 0.00000 0.00000 2.78109 R36 2.64896 0.00000 0.00000 0.00000 0.00000 2.64896 R37 2.65003 -0.00000 0.00000 0.00000 0.00000 2.65003 R38 2.61923 0.00000 0.00000 -0.00000 -0.00000 2.61923 R39 2.04976 -0.00000 0.00000 -0.00000 -0.00000 2.04976 R40 2.64885 0.00000 0.00000 0.00000 0.00000 2.64885 R41 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 R42 2.64977 0.00000 0.00000 0.00000 0.00000 2.64977 R43 2.70231 0.00000 0.00000 0.00000 0.00000 2.70231 R44 2.61796 0.00000 0.00000 -0.00000 -0.00000 2.61796 R45 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R46 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 A1 1.55406 -0.00000 0.00000 0.00000 0.00000 1.55406 A2 1.90318 0.00000 0.00000 0.00000 0.00000 1.90318 A3 1.78730 -0.00000 0.00000 -0.00000 -0.00000 1.78730 A4 1.78511 -0.00000 0.00000 -0.00000 -0.00000 1.78511 A5 1.91530 -0.00000 0.00000 0.00000 0.00000 1.91530 A6 2.11135 0.00000 0.00000 0.00000 0.00000 2.11135 A7 2.25599 0.00000 0.00000 -0.00000 -0.00000 2.25599 A8 1.95899 -0.00000 0.00000 0.00000 0.00000 1.95899 A9 2.01127 0.00000 0.00000 0.00000 0.00000 2.01127 A10 2.15100 -0.00000 0.00000 0.00000 0.00000 2.15100 A11 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A12 1.92579 0.00000 0.00000 0.00000 0.00000 1.92579 A13 2.21563 -0.00000 0.00000 -0.00000 -0.00000 2.21563 A14 2.14177 -0.00000 0.00000 0.00000 0.00000 2.14177 A15 1.96121 -0.00000 0.00000 -0.00000 -0.00000 1.96121 A16 1.87759 -0.00000 0.00000 -0.00000 -0.00000 1.87759 A17 1.90844 0.00000 0.00000 0.00000 0.00000 1.90844 A18 1.92025 -0.00000 0.00000 -0.00000 -0.00000 1.92025 A19 1.88301 0.00000 0.00000 0.00000 0.00000 1.88301 A20 1.91322 -0.00000 0.00000 0.00000 0.00000 1.91322 A21 1.83668 0.00000 0.00000 0.00000 0.00000 1.83668 A22 1.95111 -0.00000 0.00000 -0.00000 -0.00000 1.95111 A23 1.95709 0.00000 0.00000 0.00000 0.00000 1.95709 A24 1.93205 0.00000 0.00000 -0.00000 -0.00000 1.93205 A25 1.94124 -0.00000 0.00000 0.00000 0.00000 1.94124 A26 1.84783 -0.00000 0.00000 -0.00000 -0.00000 1.84783 A27 2.09257 -0.00000 0.00000 -0.00000 -0.00000 2.09257 A28 2.12471 0.00000 0.00000 0.00000 0.00000 2.12471 A29 2.06449 -0.00000 0.00000 0.00000 0.00000 2.06449 A30 2.07877 0.00000 0.00000 -0.00000 -0.00000 2.07877 A31 2.13463 -0.00000 0.00000 0.00000 0.00000 2.13463 A32 2.06800 0.00000 0.00000 -0.00000 -0.00000 2.06800 A33 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 A34 2.09014 0.00000 0.00000 0.00000 0.00000 2.09014 A35 2.12551 0.00000 0.00000 0.00000 0.00000 2.12551 A36 2.06223 0.00000 0.00000 0.00000 0.00000 2.06223 A37 2.07059 -0.00000 0.00000 0.00000 0.00000 2.07059 A38 2.14851 0.00000 0.00000 -0.00000 -0.00000 2.14851 A39 2.10451 -0.00000 0.00000 -0.00000 -0.00000 2.10451 A40 2.05822 -0.00000 0.00000 0.00000 0.00000 2.05822 A41 2.09790 0.00000 0.00000 0.00000 0.00000 2.09790 A42 2.12628 0.00000 0.00000 -0.00000 -0.00000 2.12628 A43 2.23152 -0.00000 0.00000 0.00000 0.00000 2.23152 A44 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 A45 2.00945 0.00000 0.00000 -0.00000 -0.00000 2.00945 A46 1.96576 0.00000 0.00000 -0.00000 -0.00000 1.96576 A47 2.19048 -0.00000 0.00000 0.00000 0.00000 2.19048 A48 2.12573 -0.00000 0.00000 -0.00000 -0.00000 2.12573 A49 1.94786 0.00000 0.00000 0.00000 0.00000 1.94786 A50 2.09933 -0.00000 0.00000 -0.00000 -0.00000 2.09933 A51 2.23596 0.00000 0.00000 0.00000 0.00000 2.23596 A52 1.99805 0.00000 0.00000 -0.00000 -0.00000 1.99805 A53 2.09594 0.00000 0.00000 -0.00000 -0.00000 2.09594 A54 2.18914 -0.00000 0.00000 0.00000 0.00000 2.18914 A55 2.12346 -0.00000 0.00000 0.00000 0.00000 2.12346 A56 2.08089 0.00000 0.00000 -0.00000 -0.00000 2.08089 A57 2.07884 0.00000 0.00000 -0.00000 -0.00000 2.07884 A58 2.10604 0.00000 0.00000 0.00000 0.00000 2.10604 A59 2.10773 0.00000 0.00000 0.00000 0.00000 2.10773 A60 2.06940 -0.00000 0.00000 -0.00000 -0.00000 2.06940 A61 2.09001 -0.00000 0.00000 0.00000 0.00000 2.09001 A62 2.09986 0.00000 0.00000 -0.00000 -0.00000 2.09985 A63 2.09332 -0.00000 0.00000 -0.00000 -0.00000 2.09332 A64 2.09530 0.00000 0.00000 -0.00000 -0.00000 2.09530 A65 2.09279 -0.00000 0.00000 0.00000 0.00000 2.09279 A66 2.09509 0.00000 0.00000 0.00000 0.00000 2.09509 A67 2.08961 -0.00000 0.00000 0.00000 0.00000 2.08961 A68 2.09299 -0.00000 0.00000 -0.00000 -0.00000 2.09299 A69 2.10059 0.00000 0.00000 0.00000 0.00000 2.10059 A70 2.10656 0.00000 0.00000 0.00000 0.00000 2.10656 A71 2.07776 0.00000 0.00000 -0.00000 -0.00000 2.07776 A72 2.09887 -0.00000 0.00000 -0.00000 -0.00000 2.09887 A73 3.14104 0.00000 0.00000 -0.00000 -0.00000 3.14103 A74 3.14140 -0.00000 0.00000 0.00000 0.00000 3.14140 D1 -0.00587 0.00000 0.00000 0.00000 0.00000 -0.00587 D2 3.08322 0.00000 0.00000 0.00000 0.00000 3.08322 D3 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 D4 3.13367 -0.00000 0.00000 0.00000 0.00000 3.13368 D5 -2.88767 -0.00000 0.00000 0.00000 0.00000 -2.88767 D6 -0.78937 0.00000 0.00000 0.00000 0.00000 -0.78937 D7 1.28275 0.00000 0.00000 0.00000 0.00000 1.28275 D8 0.00254 -0.00000 0.00000 0.00000 0.00000 0.00254 D9 3.13691 0.00000 0.00000 0.00000 0.00000 3.13691 D10 -0.00479 0.00000 0.00000 -0.00000 -0.00000 -0.00479 D11 3.13760 0.00000 0.00000 0.00000 0.00000 3.13760 D12 -0.00371 0.00000 0.00000 -0.00000 -0.00000 -0.00371 D13 -3.11301 0.00000 0.00000 0.00000 0.00000 -3.11300 D14 0.00070 0.00000 0.00000 -0.00000 -0.00000 0.00070 D15 -3.13381 -0.00000 0.00000 -0.00000 -0.00000 -3.13381 D16 0.00565 -0.00000 0.00000 0.00000 0.00000 0.00565 D17 -3.13670 -0.00000 0.00000 -0.00000 -0.00000 -3.13670 D18 3.11148 -0.00000 0.00000 -0.00000 -0.00000 3.11148 D19 -0.03087 -0.00000 0.00000 -0.00000 -0.00000 -0.03087 D20 1.78451 -0.00000 0.00000 0.00000 0.00000 1.78451 D21 -0.33168 -0.00000 0.00000 0.00000 0.00000 -0.33168 D22 -2.40829 -0.00000 0.00000 0.00000 0.00000 -2.40829 D23 -1.31783 -0.00000 0.00000 0.00000 0.00000 -1.31783 D24 2.84917 -0.00000 0.00000 0.00000 0.00000 2.84917 D25 0.77256 0.00000 0.00000 0.00000 0.00000 0.77256 D26 0.01030 -0.00000 0.00000 -0.00000 -0.00000 0.01029 D27 -3.08101 -0.00000 0.00000 -0.00000 -0.00000 -3.08101 D28 -0.01049 0.00000 0.00000 0.00000 0.00000 -0.01048 D29 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14124 D30 1.13830 -0.00000 0.00000 0.00000 0.00000 1.13830 D31 -0.97254 0.00000 0.00000 0.00000 0.00000 -0.97254 D32 -3.02178 0.00000 0.00000 0.00000 0.00000 -3.02177 D33 -3.05331 -0.00000 0.00000 0.00000 0.00000 -3.05331 D34 1.11904 0.00000 0.00000 0.00000 0.00000 1.11904 D35 -0.93020 0.00000 0.00000 0.00000 0.00000 -0.93020 D36 -0.96681 -0.00000 0.00000 0.00000 0.00000 -0.96681 D37 -3.07764 0.00000 0.00000 0.00000 0.00000 -3.07764 D38 1.15630 0.00000 0.00000 0.00000 0.00000 1.15631 D39 -0.04753 -0.00000 0.00000 0.00000 0.00000 -0.04753 D40 -3.13099 -0.00000 0.00000 0.00000 0.00000 -3.13099 D41 1.99401 0.00000 0.00000 0.00000 0.00000 1.99401 D42 -1.08944 0.00000 0.00000 0.00000 0.00000 -1.08944 D43 -2.18343 -0.00000 0.00000 0.00000 0.00000 -2.18343 D44 1.01629 -0.00000 0.00000 0.00000 0.00000 1.01629 D45 0.10671 -0.00000 0.00000 -0.00000 -0.00000 0.10671 D46 -3.02533 -0.00000 0.00000 -0.00000 -0.00000 -3.02533 D47 -1.94464 -0.00000 0.00000 -0.00001 -0.00001 -1.94464 D48 1.20651 -0.00000 0.00000 -0.00000 -0.00000 1.20650 D49 2.23879 -0.00000 0.00000 -0.00001 -0.00001 2.23879 D50 -0.89325 -0.00000 0.00000 -0.00000 -0.00000 -0.89325 D51 -3.10837 -0.00000 0.00000 -0.00000 -0.00000 -3.10837 D52 -0.03198 -0.00000 0.00000 -0.00000 -0.00000 -0.03198 D53 -0.02292 -0.00000 0.00000 -0.00000 -0.00000 -0.02292 D54 3.05347 0.00000 0.00000 -0.00000 -0.00000 3.05347 D55 0.05954 0.00000 0.00000 0.00000 0.00000 0.05954 D56 -3.12445 0.00000 0.00000 0.00000 0.00000 -3.12445 D57 -3.02482 -0.00000 0.00000 0.00000 0.00000 -3.02482 D58 0.07438 0.00000 0.00000 0.00000 0.00000 0.07438 D59 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D60 -0.05974 -0.00000 0.00000 -0.00000 -0.00000 -0.05974 D61 0.06246 -0.00000 0.00000 0.00000 0.00000 0.06246 D62 -3.13865 -0.00000 0.00000 -0.00000 -0.00000 -3.13865 D63 -3.11027 0.00000 0.00000 0.00000 0.00000 -3.11027 D64 0.09458 -0.00000 0.00000 0.00000 0.00000 0.09459 D65 0.09164 0.00000 0.00000 0.00000 0.00000 0.09164 D66 -2.98669 0.00000 0.00000 0.00000 0.00000 -2.98669 D67 -0.04002 -0.00000 0.00000 -0.00000 -0.00000 -0.04002 D68 3.03529 -0.00000 0.00000 -0.00000 -0.00000 3.03529 D69 3.05567 0.00000 0.00000 -0.00000 -0.00000 3.05567 D70 -0.04259 -0.00000 0.00000 -0.00000 -0.00000 -0.04259 D71 0.07943 -0.00000 0.00000 0.00000 0.00000 0.07943 D72 -3.11919 -0.00000 0.00000 0.00000 0.00000 -3.11918 D73 -3.07156 -0.00000 0.00000 -0.00000 -0.00000 -3.07156 D74 0.01300 -0.00000 0.00000 0.00000 0.00000 0.01301 D75 0.00590 0.00000 0.00000 -0.00000 -0.00000 0.00590 D76 3.13674 0.00000 0.00000 0.00000 0.00000 3.13674 D77 -3.12697 -0.00000 0.00000 -0.00001 -0.00001 -3.12698 D78 0.00386 -0.00000 0.00000 -0.00000 -0.00000 0.00386 D79 -3.07752 -0.00000 0.00000 -0.00005 -0.00005 -3.07757 D80 0.06397 -0.00000 0.00000 -0.00005 -0.00005 0.06392 D81 0.07539 -0.00000 0.00000 -0.00005 -0.00005 0.07534 D82 -3.06630 -0.00000 0.00000 -0.00005 -0.00005 -3.06635 D83 -3.13895 0.00000 0.00000 -0.00000 -0.00000 -3.13895 D84 0.00829 -0.00000 0.00000 -0.00000 -0.00000 0.00829 D85 0.00274 0.00000 0.00000 -0.00000 -0.00000 0.00274 D86 -3.13320 -0.00000 0.00000 -0.00001 -0.00001 -3.13321 D87 3.13923 0.00000 0.00000 0.00000 0.00000 3.13923 D88 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D89 -0.00245 0.00000 0.00000 0.00000 0.00000 -0.00245 D90 3.14026 -0.00000 0.00000 0.00000 0.00000 3.14026 D91 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13504 0.00000 0.00000 0.00000 0.00000 3.13505 D94 -0.00463 0.00000 0.00000 0.00000 0.00000 -0.00463 D95 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D96 3.14135 0.00000 0.00000 -0.00000 -0.00000 3.14135 D97 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D98 -0.00215 0.00000 0.00000 0.00000 0.00000 -0.00215 D99 0.00130 0.00000 0.00000 -0.00000 -0.00000 0.00130 D100 -3.14099 0.00000 0.00000 -0.00000 -0.00000 -3.14099 D101 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D102 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D103 0.00045 -0.00000 0.00000 -0.00000 -0.00000 0.00045 D104 3.14092 -0.00000 0.00000 -0.00000 -0.00000 3.14091 D105 -3.14043 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D106 0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00003 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=-4.048104D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188319 5.347828 7.722859 2 9 0 -0.344099 7.422890 1.453290 3 9 0 2.950004 10.166725 4.809990 4 8 0 2.719534 5.927453 5.037976 5 1 0 1.771474 5.742802 4.994545 6 7 0 5.179232 6.080586 1.628695 7 7 0 4.919254 8.144674 2.520668 8 7 0 4.750545 7.192490 3.465946 9 7 0 1.879737 7.719598 8.749509 10 7 0 -0.096612 9.160466 15.950377 11 6 0 5.173791 7.427125 1.441483 12 6 0 4.904923 5.972074 2.915318 13 6 0 4.413378 7.545213 4.822134 14 6 0 2.912832 7.320034 5.134175 15 6 0 2.012011 8.104085 4.118705 16 6 0 1.196085 7.402873 3.224932 17 6 0 0.435478 8.112351 2.306443 18 6 0 0.408431 9.509757 2.296067 19 6 0 1.248396 10.183498 3.158240 20 6 0 2.047282 9.496756 4.029118 21 6 0 2.560831 7.839702 6.471363 22 6 0 2.201601 7.117191 7.595874 23 6 0 1.753346 5.496160 9.349037 24 6 0 1.635894 6.839037 9.731223 25 6 0 1.266572 7.314691 11.074062 26 6 0 1.078554 6.427622 12.143042 27 6 0 0.727801 6.898029 13.398742 28 6 0 0.560136 8.274458 13.603994 29 6 0 0.748134 9.170790 12.542203 30 6 0 1.098294 8.689878 11.291067 31 6 0 0.197998 8.763487 14.898063 32 1 0 5.368837 7.893637 0.485285 33 1 0 4.809624 5.058645 3.484115 34 1 0 1.179781 6.320353 3.182982 35 1 0 -0.313682 10.013204 1.654325 36 1 0 2.573271 8.916984 6.600304 37 1 0 1.594811 4.613721 9.953843 38 1 0 1.209314 5.359452 12.007186 39 1 0 0.584602 6.206682 14.221892 40 1 0 0.618381 10.235449 12.703567 41 1 0 1.245183 9.375151 10.463896 42 1 0 4.669886 8.593173 4.962547 43 1 0 4.995836 6.929227 5.511916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072943 0.000000 3 F 5.682141 5.444922 0.000000 4 O 2.797634 4.946934 4.251649 0.000000 5 H 2.788093 4.454081 4.581930 0.966850 0.000000 6 N 6.827982 5.686803 5.637963 4.206752 4.801652 7 N 6.507161 5.418778 3.634231 4.011443 4.668787 8 N 5.299914 5.482633 3.727529 2.862971 3.648708 9 N 2.602791 7.633367 4.759592 4.206248 4.244903 10 N 9.351425 14.602943 11.593215 11.724485 11.627572 11 C 7.258939 5.517904 4.878265 4.605122 5.199707 12 C 5.557164 5.638673 5.000658 3.046899 3.767526 13 C 4.265395 5.830751 3.002322 2.352199 3.202821 14 C 3.334037 4.916004 2.865331 1.409220 1.951885 15 C 4.540701 3.622115 2.369006 2.466450 2.529943 16 C 5.043718 2.347612 3.636965 2.790142 2.493680 17 C 6.328712 1.345721 4.100126 4.177554 3.824335 18 C 7.066804 2.373096 3.634695 5.068744 4.830075 19 C 6.715870 3.614394 2.371503 4.879710 4.833778 20 C 5.556727 4.080994 1.368768 3.769568 3.885909 21 C 2.813262 5.813210 2.885593 2.395096 2.683481 22 C 1.773963 6.656228 4.197727 2.868200 2.973359 23 C 1.689869 8.393711 6.621866 4.439007 4.361509 24 C 2.561718 8.531438 6.084318 4.902227 4.863767 25 C 3.993585 9.755266 7.085664 6.361593 6.299705 26 C 4.683540 10.829834 8.441378 7.309237 7.214577 27 C 6.062333 12.004927 9.454587 8.649360 8.547183 28 C 6.767857 12.214025 9.307344 9.140465 9.055343 29 C 6.317851 11.278835 8.101064 8.409464 8.352573 30 C 5.008947 10.023353 6.900309 7.025707 6.984598 31 C 8.192170 13.522314 10.550442 10.565157 10.472823 32 H 8.305379 5.813456 5.451674 5.622426 6.156341 33 H 4.992176 6.022853 5.595410 2.745503 3.461188 34 H 4.751151 2.555315 4.536014 2.442583 1.991338 35 H 8.053127 2.598281 4.542404 6.110880 5.808725 36 H 3.761275 6.102059 2.215627 3.376323 3.646474 37 H 2.422489 9.160251 7.689709 5.211204 5.089270 38 H 4.394774 10.865338 8.828335 7.153550 7.045574 39 H 6.748849 12.859971 10.481459 9.432933 9.314923 40 H 7.152691 11.636390 8.231023 9.040739 8.996806 41 H 4.962068 9.355648 5.958159 6.595524 6.586710 42 H 4.930493 6.230930 2.336094 3.303880 4.065271 43 H 3.907844 6.725403 3.893523 2.531742 3.474447 6 7 8 9 10 6 N 0.000000 7 N 2.263551 0.000000 8 N 2.189885 1.352282 0.000000 9 N 8.017420 6.943905 6.036176 0.000000 10 N 15.570188 14.371772 13.536206 7.604903 0.000000 11 C 1.359502 1.320721 2.081500 8.021445 15.533499 12 C 1.320008 2.208199 1.347753 6.800248 14.321101 13 C 3.595791 2.431462 1.441298 4.676968 12.115562 14 C 4.354445 3.396495 2.485245 3.781214 11.376914 15 C 4.508435 3.317745 2.959167 4.648621 12.064439 16 C 4.490198 3.861120 3.568828 5.575720 12.911125 17 C 5.204864 4.489007 4.561841 6.614623 13.694473 18 C 5.913133 4.718201 5.058883 6.856845 13.668111 19 C 5.884289 4.247175 4.615827 6.142613 12.903271 20 C 5.219325 3.514508 3.596447 5.046629 12.117169 21 C 5.779442 4.611200 3.774422 2.380811 9.932679 22 C 6.748930 5.847997 4.853770 1.340659 8.902499 23 C 8.466518 7.978986 6.817000 2.306314 7.773492 24 C 8.875892 8.029773 7.005689 1.341122 6.860648 25 C 10.297907 9.337639 8.368777 2.437922 5.389212 26 C 11.291036 10.501873 9.453070 3.718489 4.831692 27 C 12.610213 11.724116 10.720523 4.859763 3.508435 28 C 13.021402 11.910452 11.023166 5.061150 2.592651 29 C 12.177383 10.903317 10.114910 4.215568 3.511318 30 C 10.808510 9.582113 8.764338 2.830479 4.833055 31 C 14.425213 13.261715 12.405120 6.459308 1.162649 32 H 2.151857 2.099506 3.123817 8.972263 16.451293 33 H 2.150246 3.234783 2.134740 6.587055 14.010845 34 H 4.297546 4.213130 3.686604 5.782219 13.141605 35 H 6.755608 5.623662 6.073286 7.772603 14.323107 36 H 6.289125 4.769018 4.187912 2.556131 9.726840 37 H 9.181931 8.875339 7.661691 3.343363 7.713120 38 H 11.135230 10.560073 9.426193 4.078261 5.630445 39 H 13.405788 12.627893 11.576583 5.823510 3.489492 40 H 12.677422 11.249901 10.567309 4.853359 3.494077 41 H 10.217225 8.837859 8.125446 2.466300 5.652254 42 H 4.205603 2.495218 2.051398 4.784260 11.990568 43 H 3.979100 3.229666 2.077370 4.562539 11.826788 11 12 13 14 15 11 C 0.000000 12 C 2.088457 0.000000 13 C 3.467127 2.520382 0.000000 14 C 4.331209 3.272422 1.549100 0.000000 15 C 4.197933 3.789796 2.563925 1.567608 0.000000 16 C 4.359291 3.987296 3.594758 2.568909 1.398665 17 C 4.865110 4.992740 4.740678 3.842020 2.402044 18 C 5.270325 5.754747 5.126407 4.372845 2.805244 19 C 5.094464 5.582588 4.443669 3.856694 2.414448 20 C 4.555686 4.672263 3.167933 2.590067 1.395995 21 C 5.683086 4.650619 2.497721 1.477170 2.430248 22 C 6.841527 5.525110 3.573345 2.570400 3.619476 23 C 8.829353 7.179949 5.636243 4.736664 5.850175 24 C 9.032295 7.608859 5.684387 4.795287 5.765602 25 C 10.395459 9.033566 7.003009 6.163802 7.039589 26 C 11.501884 9.999975 8.121931 7.299671 8.250567 27 C 12.768039 11.322894 9.357379 8.558944 9.445785 28 C 13.035738 11.765455 9.617710 8.842168 9.597274 29 C 12.076953 10.963010 8.699195 7.936630 8.584321 30 C 10.733989 9.593229 7.358474 6.563256 7.254020 31 C 14.409160 13.173204 10.989903 10.236571 10.950799 32 H 1.081662 3.132520 4.454498 5.288966 4.951193 33 H 3.148755 1.080261 2.851373 3.381479 4.183784 34 H 4.495540 3.750950 3.826650 2.794635 2.179423 35 H 6.070047 6.719723 6.202507 5.456457 3.889313 36 H 5.966223 5.261960 2.903384 2.194330 2.670984 37 H 9.653217 7.895745 6.547702 5.682474 6.812161 38 H 11.472855 9.833355 8.165081 7.347389 8.390796 39 H 13.634111 12.106148 10.237512 9.447053 10.378440 40 H 12.468880 11.504808 9.151850 8.429700 8.954595 41 H 10.031585 9.052936 6.724256 5.950671 6.516524 42 H 3.743191 3.334149 1.087995 2.176597 2.831179 43 H 4.104631 2.768885 1.092930 2.152747 3.496361 16 17 18 19 20 16 C 0.000000 17 C 1.387625 0.000000 18 C 2.433546 1.397706 0.000000 19 C 2.781916 2.382445 1.379424 0.000000 20 C 2.399083 2.735342 2.385260 1.366844 0.000000 21 C 3.548615 4.683804 4.985480 4.265284 2.995684 22 C 4.494197 5.664592 6.085046 5.477539 4.290442 23 C 6.438226 7.627539 8.225700 7.781522 6.662785 24 C 6.545469 7.628216 7.995058 7.385099 6.304500 25 C 7.849942 8.842969 9.088889 8.419657 7.416344 26 C 8.972047 10.000526 10.339803 9.739719 8.728905 27 C 10.197087 11.162398 11.410194 10.767229 9.812455 28 C 10.434991 11.299401 11.376212 10.641049 9.766467 29 C 9.494090 10.295087 10.257368 9.451699 8.617811 30 C 8.168750 9.027531 9.058594 8.270206 7.368008 31 C 11.794466 12.610680 12.625826 11.871951 11.049502 32 H 5.015812 5.263315 5.522355 5.419057 5.114828 33 H 4.315118 5.463074 6.371370 6.249212 5.255891 34 H 1.083455 2.129217 3.399102 3.863833 3.399712 35 H 3.400005 2.144701 1.089376 2.175051 3.388291 36 H 3.947444 4.863624 4.854315 3.899636 2.687713 37 H 7.294971 8.489239 9.166253 8.793329 7.690978 38 H 9.016858 10.113440 10.591141 10.078531 9.026020 39 H 11.078715 12.067797 12.376051 11.775402 10.810027 40 H 9.909680 10.613255 10.434882 9.566237 8.822330 41 H 7.502992 8.294234 8.211680 7.350241 6.485717 42 H 4.062439 5.021582 5.109818 4.182254 2.926739 43 H 4.460128 5.698394 6.168071 5.493029 4.181490 21 22 23 24 25 21 C 0.000000 22 C 1.384049 0.000000 23 C 3.798056 2.429456 0.000000 24 C 3.533203 2.226457 1.401135 0.000000 25 C 4.809946 3.607087 2.553374 1.471687 0.000000 26 C 6.029847 4.734288 3.021495 2.509335 1.401771 27 C 7.227401 5.991110 4.406483 3.778731 2.422400 28 C 7.420661 6.334918 5.219900 4.268026 2.796562 29 C 6.474006 5.549416 4.970882 3.758564 2.422668 30 C 5.107970 4.164743 3.794787 2.479463 1.402336 31 C 8.800319 7.748980 6.624668 5.698007 4.226564 32 H 6.612181 7.822705 9.868423 10.026685 11.370398 33 H 4.659936 5.286393 6.627938 7.229711 8.674691 34 H 3.876748 4.599204 6.247279 6.584568 7.953954 35 H 6.015879 7.072167 9.158869 8.894519 9.925252 36 H 1.085042 2.090109 4.464286 3.872879 4.928419 37 H 4.844359 3.492216 1.081491 2.236801 2.942427 38 H 6.214786 4.851180 2.716692 2.747935 2.167247 39 H 8.163512 6.880976 5.061178 4.655233 3.406113 40 H 6.953637 6.190206 5.916238 4.626638 3.406796 41 H 4.475360 3.773417 4.067888 2.668585 2.149013 42 H 2.700436 3.899405 6.110563 5.917970 7.111095 43 H 2.771056 3.490839 5.224071 5.394432 6.707716 26 27 28 29 30 26 C 0.000000 27 C 1.386035 0.000000 28 C 2.411211 1.401712 0.000000 29 C 2.791680 2.428892 1.402197 0.000000 30 C 2.417447 2.791108 2.410772 1.385363 0.000000 31 C 3.717766 2.451242 1.430003 2.453288 3.718383 32 H 12.508358 13.758191 13.977452 12.975025 11.646306 33 H 9.527434 10.878624 11.437288 10.744971 9.375944 34 H 8.961274 10.242058 10.620734 9.793178 8.447623 35 H 11.171746 12.195095 12.107081 10.971919 9.829124 36 H 6.257239 7.328076 7.315547 6.221069 4.922437 37 H 2.889525 4.223400 5.272111 5.308800 4.318536 38 H 1.084686 2.129673 3.386516 3.876240 3.408356 39 H 2.148121 1.084455 2.158262 3.410871 3.875549 40 H 3.876273 3.410808 2.158622 1.084606 2.148084 41 H 3.396355 3.875196 3.397210 2.146668 1.084153 42 H 8.315454 9.464826 9.574248 8.553652 7.267446 43 H 7.718065 8.967671 9.325599 8.514253 7.189527 31 32 33 34 35 31 C 0.000000 32 H 15.336961 0.000000 33 H 12.855783 4.164478 0.000000 34 H 12.007328 5.225034 3.854653 0.000000 35 H 13.312408 6.176588 7.358264 4.266659 0.000000 36 H 8.632397 6.801168 5.440468 4.512472 5.830859 37 H 6.604314 10.707694 7.238119 6.994955 10.083589 38 H 4.579016 12.509113 9.257184 8.876417 11.452452 39 H 2.672812 14.643398 11.596062 11.055528 13.162078 40 H 2.675669 13.316806 11.373835 10.309446 11.090712 41 H 4.597017 10.898260 8.947336 7.896061 8.969153 42 H 10.896846 4.585167 3.833820 4.529171 6.147908 43 H 10.699697 5.131884 2.765091 4.511866 7.251407 36 37 38 39 40 36 H 0.000000 37 H 5.542714 0.000000 38 H 6.614437 2.218319 0.000000 39 H 8.330015 4.666293 2.452140 0.000000 40 H 6.542917 6.333895 4.960796 4.305510 0.000000 41 H 4.111092 4.801418 4.302194 4.959648 2.479742 42 H 2.680092 7.085560 8.488783 10.398094 8.890171 43 H 3.317316 6.054688 7.680525 9.790033 9.045057 41 42 43 41 H 0.000000 42 H 6.527244 0.000000 43 H 6.676230 1.782348 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): 0.3150512 0.0583377 0.0552083 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 2801.3844904299 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-83015.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= 37192323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 35. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2323 1650. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 35. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 3347 2679. Error on total polarization charges = 0.00821 SCF Done: E(RAPF) = -1753.54017657 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 0.000000425 -0.000000007 0.000000042 2 9 -0.000001095 -0.000000427 0.000000540 3 9 -0.000000732 0.000000071 -0.000000200 4 8 -0.000000193 -0.000000022 -0.000000082 5 1 -0.000000151 -0.000000088 0.000000134 6 7 -0.000000920 0.000000220 -0.000000565 7 7 -0.000000986 0.000000237 -0.000000620 8 7 -0.000000677 0.000000214 -0.000000506 9 7 0.000000367 0.000000001 0.000000038 10 7 0.000001687 -0.000000058 0.000000437 11 6 -0.000001112 0.000000285 -0.000000609 12 6 -0.000000616 0.000000230 -0.000000564 13 6 -0.000000435 0.000000217 -0.000000455 14 6 -0.000000315 0.000000125 -0.000000188 15 6 -0.000000625 -0.000000122 0.000000068 16 6 -0.000000771 -0.000000190 0.000000178 17 6 -0.000001039 -0.000000357 0.000000325 18 6 -0.000001186 -0.000000310 0.000000340 19 6 -0.000001066 -0.000000244 0.000000164 20 6 -0.000000912 -0.000000064 -0.000000129 21 6 -0.000000133 -0.000000001 -0.000000081 22 6 0.000000221 0.000000084 0.000000020 23 6 0.000000781 0.000000007 0.000000148 24 6 0.000000656 0.000000007 0.000000141 25 6 0.000000905 -0.000000012 0.000000210 26 6 0.000001241 -0.000000008 0.000000230 27 6 0.000001446 -0.000000019 0.000000335 28 6 0.000001314 -0.000000044 0.000000299 29 6 0.000000964 -0.000000020 0.000000244 30 6 0.000000773 -0.000000039 0.000000192 31 6 0.000001510 -0.000000041 0.000000390 32 1 -0.000001373 0.000000238 -0.000000675 33 1 -0.000000403 0.000000249 -0.000000479 34 1 -0.000000617 -0.000000210 0.000000251 35 1 -0.000001399 -0.000000447 0.000000455 36 1 -0.000000227 0.000000050 -0.000000127 37 1 0.000001009 -0.000000004 0.000000196 38 1 0.000001347 0.000000009 0.000000258 39 1 0.000001700 -0.000000013 0.000000367 40 1 0.000000868 -0.000000053 0.000000258 41 1 0.000000507 -0.000000025 0.000000140 42 1 -0.000000521 0.000000263 -0.000000546 43 1 -0.000000214 0.000000318 -0.000000574 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001700 RMS 0.000000583 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 0.000000016 Search for a local minimum. Step number 101 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 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 101 DE= 6.64D-11 DEPred=-4.05D-12 R=-1.64D+01 Trust test=-1.64D+01 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 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 Eigenvalues --- 0.00065 0.00323 0.00491 0.00543 0.00819 Eigenvalues --- 0.01195 0.01505 0.01531 0.01707 0.01786 Eigenvalues --- 0.01818 0.01883 0.01941 0.02028 0.02064 Eigenvalues --- 0.02064 0.02102 0.02127 0.02133 0.02169 Eigenvalues --- 0.02171 0.02182 0.02201 0.02208 0.02281 Eigenvalues --- 0.02302 0.02341 0.02461 0.02480 0.02498 Eigenvalues --- 0.02531 0.03989 0.04576 0.04879 0.05497 Eigenvalues --- 0.05818 0.06301 0.06527 0.07201 0.07357 Eigenvalues --- 0.07721 0.08346 0.09455 0.11960 0.12701 Eigenvalues --- 0.15036 0.15699 0.15851 0.15929 0.15962 Eigenvalues --- 0.15994 0.16003 0.16006 0.16029 0.16064 Eigenvalues --- 0.16198 0.16702 0.18863 0.20826 0.22033 Eigenvalues --- 0.22679 0.22937 0.23022 0.23347 0.23712 Eigenvalues --- 0.23920 0.24267 0.24416 0.24746 0.24982 Eigenvalues --- 0.25045 0.25135 0.25474 0.25830 0.26031 Eigenvalues --- 0.27390 0.28292 0.31707 0.33129 0.34319 Eigenvalues --- 0.34446 0.34681 0.34971 0.35221 0.35327 Eigenvalues --- 0.35358 0.35388 0.35444 0.35539 0.35751 Eigenvalues --- 0.35835 0.35926 0.36312 0.37211 0.39823 Eigenvalues --- 0.40357 0.40895 0.41499 0.41786 0.42386 Eigenvalues --- 0.43126 0.44045 0.44793 0.45566 0.45755 Eigenvalues --- 0.46159 0.46530 0.46811 0.47106 0.48542 Eigenvalues --- 0.49458 0.50041 0.51593 0.51966 0.52207 Eigenvalues --- 0.53289 0.54200 0.54695 0.56095 0.57144 Eigenvalues --- 0.59855 0.66113 1.26365 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-5.81109183D-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= 6.46424435D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004913 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35230 0.00000 0.00000 0.00000 0.00000 3.35230 R2 3.19339 0.00000 0.00000 -0.00000 -0.00000 3.19339 R3 2.54305 -0.00000 0.00000 -0.00000 -0.00000 2.54305 R4 2.58660 0.00000 0.00000 0.00000 0.00000 2.58660 R5 1.82708 -0.00000 0.00000 0.00000 0.00000 1.82708 R6 2.66304 0.00000 0.00000 0.00000 0.00000 2.66304 R7 2.56909 0.00000 0.00000 0.00000 0.00000 2.56909 R8 2.49445 -0.00000 0.00000 -0.00000 -0.00000 2.49445 R9 2.55544 0.00000 0.00000 0.00000 0.00000 2.55544 R10 2.49580 -0.00000 0.00000 -0.00000 -0.00000 2.49580 R11 2.54688 0.00000 0.00000 0.00000 0.00000 2.54688 R12 2.72366 -0.00000 0.00000 -0.00000 -0.00000 2.72366 R13 2.53348 -0.00000 0.00000 0.00000 0.00000 2.53348 R14 2.53435 0.00000 0.00000 -0.00000 -0.00000 2.53435 R15 2.19709 0.00000 0.00000 -0.00000 -0.00000 2.19709 R16 2.04404 -0.00000 0.00000 0.00000 0.00000 2.04404 R17 2.04140 0.00000 0.00000 0.00000 0.00000 2.04140 R18 2.92738 -0.00000 0.00000 0.00000 0.00000 2.92738 R19 2.05601 0.00000 0.00000 0.00000 0.00000 2.05601 R20 2.06534 -0.00000 0.00000 -0.00000 -0.00000 2.06534 R21 2.96235 -0.00000 0.00000 -0.00000 -0.00000 2.96235 R22 2.79145 0.00000 0.00000 0.00000 0.00000 2.79145 R23 2.64309 0.00000 0.00000 -0.00000 -0.00000 2.64309 R24 2.63805 0.00000 0.00000 0.00000 0.00000 2.63805 R25 2.62223 -0.00000 0.00000 0.00000 0.00000 2.62223 R26 2.04743 -0.00000 0.00000 -0.00000 -0.00000 2.04743 R27 2.64128 0.00000 0.00000 -0.00000 -0.00000 2.64128 R28 2.60673 -0.00000 0.00000 0.00000 0.00000 2.60673 R29 2.05862 -0.00000 0.00000 -0.00000 -0.00000 2.05862 R30 2.58296 -0.00000 0.00000 -0.00000 -0.00000 2.58296 R31 2.61547 0.00000 0.00000 -0.00000 -0.00000 2.61547 R32 2.05043 0.00000 0.00000 0.00000 0.00000 2.05043 R33 2.64776 0.00000 0.00000 -0.00000 -0.00000 2.64776 R34 2.04372 0.00000 0.00000 0.00000 0.00000 2.04372 R35 2.78109 -0.00000 0.00000 -0.00000 -0.00000 2.78108 R36 2.64896 -0.00000 0.00000 -0.00000 -0.00000 2.64896 R37 2.65003 -0.00000 0.00000 -0.00000 -0.00000 2.65003 R38 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R39 2.04976 -0.00000 0.00000 0.00000 0.00000 2.04976 R40 2.64885 0.00000 0.00000 0.00000 0.00000 2.64885 R41 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 R42 2.64977 0.00000 0.00000 0.00000 0.00000 2.64977 R43 2.70231 0.00000 0.00000 0.00000 0.00000 2.70231 R44 2.61796 0.00000 0.00000 0.00000 0.00000 2.61796 R45 2.04961 -0.00000 0.00000 0.00000 0.00000 2.04961 R46 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 A1 1.55406 0.00000 0.00000 -0.00000 -0.00000 1.55406 A2 1.90318 -0.00000 0.00000 -0.00000 -0.00000 1.90318 A3 1.78730 0.00000 0.00000 0.00000 0.00000 1.78730 A4 1.78511 -0.00000 0.00000 0.00000 0.00000 1.78511 A5 1.91530 0.00000 0.00000 -0.00000 -0.00000 1.91530 A6 2.11135 0.00000 0.00000 0.00000 0.00000 2.11135 A7 2.25599 -0.00000 0.00000 0.00000 0.00000 2.25599 A8 1.95899 0.00000 0.00000 -0.00000 -0.00000 1.95899 A9 2.01127 -0.00000 0.00000 -0.00000 -0.00000 2.01127 A10 2.15100 -0.00000 0.00000 -0.00000 -0.00000 2.15100 A11 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 A12 1.92579 -0.00000 0.00000 0.00000 0.00000 1.92579 A13 2.21563 0.00000 0.00000 0.00000 0.00000 2.21563 A14 2.14177 -0.00000 0.00000 -0.00000 -0.00000 2.14177 A15 1.96121 -0.00000 0.00000 0.00000 0.00000 1.96121 A16 1.87759 0.00000 0.00000 0.00000 0.00000 1.87759 A17 1.90844 -0.00000 0.00000 -0.00000 -0.00000 1.90844 A18 1.92025 0.00000 0.00000 -0.00000 -0.00000 1.92025 A19 1.88301 -0.00000 0.00000 -0.00000 -0.00000 1.88301 A20 1.91322 -0.00000 0.00000 -0.00000 -0.00000 1.91322 A21 1.83668 -0.00000 0.00000 -0.00000 -0.00000 1.83668 A22 1.95111 0.00000 0.00000 0.00000 0.00000 1.95111 A23 1.95709 -0.00000 0.00000 -0.00000 -0.00000 1.95709 A24 1.93205 0.00000 0.00000 -0.00000 -0.00000 1.93205 A25 1.94124 0.00000 0.00000 -0.00000 -0.00000 1.94124 A26 1.84783 -0.00000 0.00000 0.00000 0.00000 1.84783 A27 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A28 2.12471 -0.00000 0.00000 0.00000 0.00000 2.12471 A29 2.06449 -0.00000 0.00000 -0.00000 -0.00000 2.06449 A30 2.07877 0.00000 0.00000 0.00000 0.00000 2.07877 A31 2.13463 -0.00000 0.00000 -0.00000 -0.00000 2.13463 A32 2.06800 0.00000 0.00000 0.00000 0.00000 2.06800 A33 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 A34 2.09014 -0.00000 0.00000 -0.00000 -0.00000 2.09014 A35 2.12551 -0.00000 0.00000 0.00000 0.00000 2.12551 A36 2.06223 0.00000 0.00000 -0.00000 -0.00000 2.06223 A37 2.07059 -0.00000 0.00000 -0.00000 -0.00000 2.07059 A38 2.14851 0.00000 0.00000 0.00000 0.00000 2.14851 A39 2.10451 0.00000 0.00000 0.00000 0.00000 2.10451 A40 2.05822 -0.00000 0.00000 -0.00000 -0.00000 2.05822 A41 2.09790 -0.00000 0.00000 -0.00000 -0.00000 2.09790 A42 2.12628 0.00000 0.00000 0.00000 0.00000 2.12628 A43 2.23152 0.00000 0.00000 -0.00000 -0.00000 2.23152 A44 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 A45 2.00945 0.00000 0.00000 0.00000 0.00000 2.00945 A46 1.96576 -0.00000 0.00000 0.00000 0.00000 1.96576 A47 2.19048 -0.00000 0.00000 -0.00000 -0.00000 2.19048 A48 2.12573 0.00000 0.00000 0.00000 0.00000 2.12573 A49 1.94786 -0.00000 0.00000 -0.00000 -0.00000 1.94786 A50 2.09933 -0.00000 0.00000 0.00000 0.00000 2.09933 A51 2.23596 0.00000 0.00000 -0.00000 -0.00000 2.23596 A52 1.99805 0.00000 0.00000 0.00000 0.00000 1.99805 A53 2.09594 -0.00000 0.00000 0.00000 0.00000 2.09594 A54 2.18914 0.00000 0.00000 -0.00000 -0.00000 2.18914 A55 2.12346 0.00000 0.00000 -0.00000 -0.00000 2.12346 A56 2.08089 -0.00000 0.00000 0.00000 0.00000 2.08089 A57 2.07884 0.00000 0.00000 0.00000 0.00000 2.07884 A58 2.10604 -0.00000 0.00000 -0.00000 -0.00000 2.10604 A59 2.10773 0.00000 0.00000 -0.00000 -0.00000 2.10773 A60 2.06940 0.00000 0.00000 0.00000 0.00000 2.06940 A61 2.09001 -0.00000 0.00000 -0.00000 -0.00000 2.09001 A62 2.09985 0.00000 0.00000 0.00000 0.00000 2.09986 A63 2.09332 -0.00000 0.00000 -0.00000 -0.00000 2.09332 A64 2.09530 0.00000 0.00000 0.00000 0.00000 2.09530 A65 2.09279 -0.00000 0.00000 -0.00000 -0.00000 2.09279 A66 2.09509 0.00000 0.00000 -0.00000 -0.00000 2.09509 A67 2.08961 -0.00000 0.00000 -0.00000 -0.00000 2.08961 A68 2.09299 -0.00000 0.00000 0.00000 0.00000 2.09299 A69 2.10059 0.00000 0.00000 0.00000 0.00000 2.10059 A70 2.10656 0.00000 0.00000 -0.00000 -0.00000 2.10656 A71 2.07776 -0.00000 0.00000 0.00000 0.00000 2.07776 A72 2.09887 -0.00000 0.00000 0.00000 0.00000 2.09887 A73 3.14103 -0.00000 0.00000 0.00000 0.00000 3.14104 A74 3.14140 0.00000 0.00000 -0.00000 -0.00000 3.14140 D1 -0.00587 -0.00000 0.00000 -0.00000 -0.00000 -0.00587 D2 3.08322 -0.00000 0.00000 -0.00000 -0.00000 3.08322 D3 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00002 D4 3.13368 0.00000 0.00000 -0.00001 -0.00001 3.13367 D5 -2.88767 -0.00000 0.00000 -0.00000 -0.00000 -2.88767 D6 -0.78937 0.00000 0.00000 -0.00000 -0.00000 -0.78937 D7 1.28275 -0.00000 0.00000 -0.00000 -0.00000 1.28275 D8 0.00254 -0.00000 0.00000 -0.00000 -0.00000 0.00254 D9 3.13691 -0.00000 0.00000 -0.00000 -0.00000 3.13691 D10 -0.00479 0.00000 0.00000 0.00000 0.00000 -0.00479 D11 3.13760 0.00000 0.00000 -0.00000 -0.00000 3.13760 D12 -0.00371 -0.00000 0.00000 -0.00000 -0.00000 -0.00371 D13 -3.11300 -0.00000 0.00000 -0.00000 -0.00000 -3.11301 D14 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D15 -3.13381 0.00000 0.00000 0.00000 0.00000 -3.13381 D16 0.00565 0.00000 0.00000 -0.00000 -0.00000 0.00565 D17 -3.13670 0.00000 0.00000 0.00000 0.00000 -3.13670 D18 3.11148 0.00000 0.00000 0.00000 0.00000 3.11148 D19 -0.03087 0.00000 0.00000 0.00000 0.00000 -0.03087 D20 1.78451 0.00000 0.00000 -0.00000 -0.00000 1.78451 D21 -0.33168 -0.00000 0.00000 -0.00000 -0.00000 -0.33169 D22 -2.40829 -0.00000 0.00000 -0.00000 -0.00000 -2.40829 D23 -1.31783 0.00000 0.00000 -0.00000 -0.00000 -1.31783 D24 2.84917 -0.00000 0.00000 -0.00000 -0.00000 2.84917 D25 0.77256 -0.00000 0.00000 -0.00000 -0.00000 0.77256 D26 0.01029 0.00000 0.00000 0.00000 0.00000 0.01030 D27 -3.08101 0.00000 0.00000 0.00000 0.00000 -3.08101 D28 -0.01048 -0.00000 0.00000 -0.00000 -0.00000 -0.01049 D29 3.14124 -0.00000 0.00000 0.00000 0.00000 3.14124 D30 1.13830 0.00000 0.00000 -0.00000 -0.00000 1.13830 D31 -0.97254 -0.00000 0.00000 -0.00000 -0.00000 -0.97254 D32 -3.02177 -0.00000 0.00000 -0.00000 -0.00000 -3.02178 D33 -3.05331 0.00000 0.00000 -0.00000 -0.00000 -3.05331 D34 1.11904 -0.00000 0.00000 -0.00000 -0.00000 1.11904 D35 -0.93020 -0.00000 0.00000 -0.00000 -0.00000 -0.93020 D36 -0.96681 0.00000 0.00000 -0.00000 -0.00000 -0.96681 D37 -3.07764 -0.00000 0.00000 -0.00000 -0.00000 -3.07764 D38 1.15631 -0.00000 0.00000 -0.00000 -0.00000 1.15630 D39 -0.04753 0.00000 0.00000 -0.00000 -0.00000 -0.04753 D40 -3.13099 0.00000 0.00000 -0.00000 -0.00000 -3.13099 D41 1.99401 -0.00000 0.00000 -0.00000 -0.00000 1.99401 D42 -1.08944 0.00000 0.00000 -0.00000 -0.00000 -1.08945 D43 -2.18343 0.00000 0.00000 -0.00000 -0.00000 -2.18343 D44 1.01629 0.00000 0.00000 -0.00000 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-3.11027 0.00000 0.00000 -0.00000 -0.00000 -3.11027 D64 0.09459 0.00000 0.00000 -0.00000 -0.00000 0.09458 D65 0.09164 0.00000 0.00000 -0.00000 -0.00000 0.09164 D66 -2.98669 0.00000 0.00000 -0.00000 -0.00000 -2.98669 D67 -0.04002 -0.00000 0.00000 0.00000 0.00000 -0.04002 D68 3.03529 0.00000 0.00000 0.00000 0.00000 3.03529 D69 3.05567 0.00000 0.00000 0.00000 0.00000 3.05567 D70 -0.04259 -0.00000 0.00000 0.00000 0.00000 -0.04259 D71 0.07943 0.00000 0.00000 -0.00000 -0.00000 0.07943 D72 -3.11918 0.00000 0.00000 -0.00001 -0.00001 -3.11919 D73 -3.07156 0.00000 0.00000 -0.00000 -0.00000 -3.07156 D74 0.01301 0.00000 0.00000 -0.00000 -0.00000 0.01300 D75 0.00590 -0.00000 0.00000 0.00000 0.00000 0.00590 D76 3.13674 -0.00000 0.00000 -0.00000 -0.00000 3.13673 D77 -3.12698 -0.00000 0.00000 0.00001 0.00001 -3.12697 D78 0.00386 0.00000 0.00000 0.00001 0.00001 0.00386 D79 -3.07757 0.00000 0.00000 0.00008 0.00008 -3.07750 D80 0.06392 0.00000 0.00000 0.00007 0.00007 0.06400 D81 0.07534 0.00000 0.00000 0.00008 0.00008 0.07542 D82 -3.06635 0.00000 0.00000 0.00008 0.00008 -3.06627 D83 -3.13895 -0.00000 0.00000 0.00000 0.00000 -3.13895 D84 0.00829 0.00000 0.00000 0.00001 0.00001 0.00830 D85 0.00274 -0.00000 0.00000 0.00000 0.00000 0.00274 D86 -3.13321 0.00000 0.00000 0.00001 0.00001 -3.13320 D87 3.13923 -0.00000 0.00000 -0.00000 -0.00000 3.13923 D88 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00124 D89 -0.00245 -0.00000 0.00000 -0.00000 -0.00000 -0.00245 D90 3.14026 0.00000 0.00000 -0.00000 -0.00000 3.14026 D91 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00102 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13505 -0.00000 0.00000 -0.00001 -0.00001 3.13504 D94 -0.00463 -0.00000 0.00000 -0.00000 -0.00000 -0.00463 D95 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D96 3.14135 -0.00000 0.00000 0.00000 0.00000 3.14135 D97 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D98 -0.00215 -0.00000 0.00000 -0.00000 -0.00000 -0.00215 D99 0.00130 -0.00000 0.00000 0.00000 0.00000 0.00130 D100 -3.14099 -0.00000 0.00000 0.00000 0.00000 -3.14099 D101 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D102 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D103 0.00045 0.00000 0.00000 0.00000 0.00000 0.00045 D104 3.14091 -0.00000 0.00000 0.00000 0.00000 3.14092 D105 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14043 D106 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 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=-8.540183D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188293 5.347830 7.722854 2 9 0 -0.344088 7.422929 1.453269 3 9 0 2.950021 10.166725 4.809994 4 8 0 2.719509 5.927455 5.037971 5 1 0 1.771447 5.742813 4.994539 6 7 0 5.179228 6.080563 1.628706 7 7 0 4.919265 8.144653 2.520677 8 7 0 4.750541 7.192471 3.465954 9 7 0 1.879729 7.719600 8.749509 10 7 0 -0.096599 9.160456 15.950385 11 6 0 5.173801 7.427102 1.441494 12 6 0 4.904911 5.972054 2.915328 13 6 0 4.413370 7.545197 4.822140 14 6 0 2.912821 7.320034 5.134173 15 6 0 2.012013 8.104095 4.118700 16 6 0 1.196085 7.402893 3.224920 17 6 0 0.435491 8.112380 2.306429 18 6 0 0.408458 9.509786 2.296054 19 6 0 1.248425 10.183517 3.158233 20 6 0 2.047299 9.496766 4.029115 21 6 0 2.560820 7.839703 6.471361 22 6 0 2.201586 7.117192 7.595871 23 6 0 1.753327 5.496162 9.349033 24 6 0 1.635886 6.839038 9.731222 25 6 0 1.266570 7.314692 11.074063 26 6 0 1.078641 6.427627 12.143062 27 6 0 0.727892 6.898032 13.398765 28 6 0 0.560143 8.274453 13.603999 29 6 0 0.748054 9.170781 12.542188 30 6 0 1.098211 8.689871 11.291050 31 6 0 0.198008 8.763480 14.898069 32 1 0 5.368857 7.893612 0.485297 33 1 0 4.809600 5.058626 3.484124 34 1 0 1.179771 6.320373 3.182969 35 1 0 -0.313645 10.013242 1.654307 36 1 0 2.573266 8.916985 6.600304 37 1 0 1.594784 4.613723 9.953838 38 1 0 1.209473 5.359464 12.007220 39 1 0 0.584762 6.206688 14.221930 40 1 0 0.618236 10.235433 12.703539 41 1 0 1.245034 9.375141 10.463864 42 1 0 4.669888 8.593155 4.962555 43 1 0 4.995818 6.929206 5.511925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072954 0.000000 3 F 5.682141 5.444922 0.000000 4 O 2.797633 4.946934 4.251649 0.000000 5 H 2.788095 4.454084 4.581930 0.966850 0.000000 6 N 6.827974 5.686805 5.637968 4.206751 4.801654 7 N 6.507156 5.418775 3.634235 4.011442 4.668788 8 N 5.299907 5.482632 3.727532 2.862970 3.648709 9 N 2.602792 7.633380 4.759592 4.206248 4.244903 10 N 9.351424 14.602966 11.593221 11.724484 11.627572 11 C 7.258933 5.517903 4.878271 4.605121 5.199708 12 C 5.557156 5.638674 5.000662 3.046898 3.767528 13 C 4.265388 5.830750 3.002323 2.352199 3.202822 14 C 3.334036 4.916004 2.865331 1.409220 1.951885 15 C 4.540705 3.622115 2.369006 2.466450 2.529944 16 C 5.043726 2.347612 3.636965 2.790142 2.493683 17 C 6.328721 1.345721 4.100126 4.177555 3.824338 18 C 7.066813 2.373096 3.634695 5.068744 4.830077 19 C 6.715876 3.614394 2.371503 4.879710 4.833779 20 C 5.556731 4.080994 1.368768 3.769568 3.885910 21 C 2.813262 5.813212 2.885593 2.395096 2.683479 22 C 1.773963 6.656236 4.197727 2.868200 2.973359 23 C 1.689869 8.393728 6.621866 4.439006 4.361512 24 C 2.561718 8.531455 6.084318 4.902226 4.863769 25 C 3.993585 9.755286 7.085666 6.361592 6.299707 26 C 4.683539 10.829887 8.441375 7.309237 7.214592 27 C 6.062331 12.004979 9.454586 8.649360 8.547195 28 C 6.767855 12.214047 9.307348 9.140464 9.055344 29 C 6.317850 11.278824 8.101074 8.409463 8.352563 30 C 5.008946 10.023338 6.900318 7.025706 6.984586 31 C 8.192168 13.522337 10.550447 10.565157 10.472824 32 H 8.305373 5.813455 5.451680 5.622425 6.156343 33 H 4.992166 6.022856 5.595413 2.745503 3.461190 34 H 4.751159 2.555315 4.536013 2.442583 1.991342 35 H 8.053137 2.598281 4.542404 6.110881 5.808728 36 H 3.761275 6.102059 2.215627 3.376323 3.646472 37 H 2.422490 9.160269 7.689709 5.211204 5.089273 38 H 4.394772 10.865418 8.828325 7.153548 7.045599 39 H 6.748848 12.860043 10.481454 9.432933 9.314942 40 H 7.152689 11.636357 8.231038 9.040738 8.996788 41 H 4.962067 9.355600 5.958174 6.595523 6.586686 42 H 4.930487 6.230928 2.336095 3.303880 4.065271 43 H 3.907832 6.725403 3.893523 2.531742 3.474447 6 7 8 9 10 6 N 0.000000 7 N 2.263551 0.000000 8 N 2.189885 1.352283 0.000000 9 N 8.017417 6.943903 6.036172 0.000000 10 N 15.570183 14.371771 13.536201 7.604904 0.000000 11 C 1.359502 1.320721 2.081500 8.021443 15.533498 12 C 1.320008 2.208199 1.347753 6.800244 14.321094 13 C 3.595791 2.431462 1.441298 4.676963 12.115557 14 C 4.354446 3.396495 2.485245 3.781214 11.376915 15 C 4.508438 3.317746 2.959168 4.648626 12.064449 16 C 4.490199 3.861118 3.568828 5.575729 12.911139 17 C 5.204867 4.489006 4.561841 6.614634 13.694493 18 C 5.913136 4.718201 5.058884 6.856857 13.668133 19 C 5.884293 4.247177 4.615828 6.142621 12.903290 20 C 5.219329 3.514510 3.596449 5.046635 12.117182 21 C 5.779442 4.611200 3.774422 2.380812 9.932681 22 C 6.748927 5.847995 4.853767 1.340659 8.902499 23 C 8.466509 7.978980 6.816992 2.306314 7.773489 24 C 8.875885 8.029768 7.005681 1.341122 6.860647 25 C 10.297900 9.337635 8.368770 2.437923 5.389211 26 C 11.291013 10.501851 9.453044 3.718487 4.831692 27 C 12.610192 11.724098 10.720500 4.859762 3.508435 28 C 13.021396 11.910450 11.023161 5.061151 2.592651 29 C 12.177391 10.903331 10.114922 4.215570 3.511317 30 C 10.808519 9.582127 8.764351 2.830482 4.833055 31 C 14.425208 13.261714 12.405115 6.459309 1.162649 32 H 2.151857 2.099506 3.123817 8.972262 16.451294 33 H 2.150246 3.234783 2.134740 6.587048 14.010834 34 H 4.297546 4.213127 3.686603 5.782226 13.141617 35 H 6.755611 5.623661 6.073286 7.772617 14.323135 36 H 6.289127 4.769021 4.187913 2.556131 9.726843 37 H 9.181922 8.875333 7.661683 3.343363 7.713114 38 H 11.135192 10.560035 9.426150 4.078256 5.630446 39 H 13.405758 12.627865 11.576550 5.823508 3.489492 40 H 12.677442 11.249928 10.567333 4.853363 3.494077 41 H 10.217248 8.837890 8.125477 2.466307 5.652254 42 H 4.205603 2.495218 2.051398 4.784256 11.990565 43 H 3.979099 3.229666 2.077370 4.562530 11.826776 11 12 13 14 15 11 C 0.000000 12 C 2.088457 0.000000 13 C 3.467127 2.520382 0.000000 14 C 4.331210 3.272423 1.549100 0.000000 15 C 4.197935 3.789798 2.563925 1.567608 0.000000 16 C 4.359291 3.987297 3.594758 2.568909 1.398665 17 C 4.865111 4.992742 4.740677 3.842020 2.402044 18 C 5.270327 5.754750 5.126406 4.372845 2.805244 19 C 5.094467 5.582591 4.443669 3.856694 2.414448 20 C 4.555690 4.672266 3.167934 2.590067 1.395995 21 C 5.683087 4.650619 2.497721 1.477170 2.430249 22 C 6.841525 5.525106 3.573340 2.570400 3.619480 23 C 8.829346 7.179939 5.636234 4.736663 5.850182 24 C 9.032289 7.608850 5.684379 4.795287 5.765609 25 C 10.395454 9.033558 7.003001 6.163802 7.039597 26 C 11.501863 9.999949 8.121902 7.299667 8.250583 27 C 12.768021 11.322870 9.357354 8.558941 9.445801 28 C 13.035735 11.765447 9.617704 8.842169 9.597283 29 C 12.076965 10.963018 8.699208 7.936634 8.584321 30 C 10.734001 9.593238 7.358489 6.563261 7.254018 31 C 14.409158 13.173196 10.989897 10.236572 10.950809 32 H 1.081662 3.132520 4.454498 5.288966 4.951194 33 H 3.148755 1.080261 2.851372 3.381480 4.183786 34 H 4.495538 3.750951 3.826649 2.794635 2.179423 35 H 6.070047 6.719725 6.202506 5.456457 3.889313 36 H 5.966226 5.261961 2.903386 2.194331 2.670984 37 H 9.653211 7.895735 6.547694 5.682474 6.812167 38 H 11.472820 9.833313 8.165033 7.347380 8.390818 39 H 13.634084 12.106115 10.237476 9.447048 10.378462 40 H 12.468903 11.504828 9.151877 8.429707 8.954590 41 H 10.031612 9.052961 6.724292 5.950679 6.516512 42 H 3.743191 3.334149 1.087995 2.176597 2.831179 43 H 4.104630 2.768885 1.092930 2.152747 3.496361 16 17 18 19 20 16 C 0.000000 17 C 1.387625 0.000000 18 C 2.433546 1.397706 0.000000 19 C 2.781916 2.382444 1.379424 0.000000 20 C 2.399083 2.735342 2.385260 1.366844 0.000000 21 C 3.548617 4.683806 4.985482 4.265286 2.995685 22 C 4.494204 5.664600 6.085053 5.477545 4.290446 23 C 6.438238 7.627554 8.225714 7.781532 6.662792 24 C 6.545481 7.628231 7.995073 7.385110 6.304507 25 C 7.849955 8.842987 9.088907 8.419671 7.416352 26 C 8.972079 10.000570 10.339847 9.739748 8.728921 27 C 10.197117 11.162440 11.410236 10.767259 9.812472 28 C 10.435004 11.299420 11.376233 10.641066 9.766478 29 C 9.494085 10.295081 10.257364 9.451700 8.617815 30 C 8.168742 9.027520 9.058586 8.270203 7.368009 31 C 11.794480 12.610700 12.625849 11.871969 11.049514 32 H 5.015812 5.263315 5.522357 5.419061 5.114831 33 H 4.315120 5.463077 6.371373 6.249215 5.255893 34 H 1.083455 2.129217 3.399102 3.863833 3.399712 35 H 3.400005 2.144701 1.089376 2.175051 3.388291 36 H 3.947444 4.863624 4.854315 3.899636 2.687713 37 H 7.294982 8.489254 9.166268 8.793340 7.690984 38 H 9.016905 10.113503 10.591201 10.078571 9.026040 39 H 11.078757 12.067855 12.376109 11.775441 10.810047 40 H 9.909662 10.613230 10.434860 9.566227 8.822329 41 H 7.502964 8.294195 8.211645 7.350220 6.485709 42 H 4.062438 5.021581 5.109817 4.182253 2.926739 43 H 4.460128 5.698394 6.168071 5.493029 4.181490 21 22 23 24 25 21 C 0.000000 22 C 1.384049 0.000000 23 C 3.798056 2.429456 0.000000 24 C 3.533203 2.226457 1.401135 0.000000 25 C 4.809946 3.607087 2.553373 1.471687 0.000000 26 C 6.029843 4.734285 3.021495 2.509334 1.401770 27 C 7.227398 5.991109 4.406482 3.778731 2.422400 28 C 7.420662 6.334918 5.219897 4.268025 2.796562 29 C 6.474012 5.549418 4.970879 3.758564 2.422668 30 C 5.107975 4.164745 3.794784 2.479463 1.402336 31 C 8.800321 7.748980 6.624665 5.698007 4.226563 32 H 6.612182 7.822704 9.868417 10.026681 11.370395 33 H 4.659935 5.286388 6.627926 7.229700 8.674680 34 H 3.876749 4.599210 6.247290 6.584578 7.953965 35 H 6.015882 7.072176 9.158886 8.894537 9.925273 36 H 1.085042 2.090109 4.464286 3.872879 4.928420 37 H 4.844360 3.492217 1.081491 2.236800 2.942424 38 H 6.214777 4.851175 2.716693 2.747933 2.167247 39 H 8.163508 6.880974 5.061178 4.655233 3.406113 40 H 6.953645 6.190209 5.916235 4.626638 3.406796 41 H 4.475370 3.773421 4.067885 2.668585 2.149013 42 H 2.700436 3.899402 6.110555 5.917962 7.111088 43 H 2.771054 3.490831 5.224056 5.394417 6.707702 26 27 28 29 30 26 C 0.000000 27 C 1.386035 0.000000 28 C 2.411211 1.401712 0.000000 29 C 2.791681 2.428893 1.402197 0.000000 30 C 2.417447 2.791108 2.410772 1.385363 0.000000 31 C 3.717766 2.451242 1.430003 2.453288 3.718383 32 H 12.508340 13.758176 13.977450 12.975038 11.646319 33 H 9.527405 10.878597 11.437277 10.744976 9.375951 34 H 8.961306 10.242088 10.620745 9.793170 8.447612 35 H 11.171798 12.195147 12.107106 10.971914 9.829113 36 H 6.257235 7.328073 7.315549 6.221078 4.922446 37 H 2.889525 4.223397 5.272105 5.308793 4.318529 38 H 1.084686 2.129673 3.386516 3.876240 3.408356 39 H 2.148121 1.084455 2.158262 3.410871 3.875549 40 H 3.876273 3.410808 2.158622 1.084606 2.148084 41 H 3.396355 3.875196 3.397210 2.146668 1.084153 42 H 8.315423 9.464799 9.574243 8.553670 7.267467 43 H 7.718020 8.967631 9.325586 8.514268 7.189546 31 32 33 34 35 31 C 0.000000 32 H 15.336961 0.000000 33 H 12.855772 4.164478 0.000000 34 H 12.007339 5.225032 3.854654 0.000000 35 H 13.312435 6.176589 7.358267 4.266659 0.000000 36 H 8.632400 6.801171 5.440469 4.512471 5.830859 37 H 6.604308 10.707688 7.238107 6.994967 10.083606 38 H 4.579017 12.509081 9.257137 8.876465 11.452526 39 H 2.672812 14.643373 11.596025 11.055570 13.162148 40 H 2.675669 13.316830 11.373851 10.309426 11.090685 41 H 4.597017 10.898287 8.947358 7.896030 8.969111 42 H 10.896842 4.585167 3.833820 4.529170 6.147907 43 H 10.699684 5.131884 2.765091 4.511866 7.251407 36 37 38 39 40 36 H 0.000000 37 H 5.542715 0.000000 38 H 6.614426 2.218326 0.000000 39 H 8.330009 4.666293 2.452141 0.000000 40 H 6.542930 6.333887 4.960796 4.305510 0.000000 41 H 4.111108 4.801411 4.302194 4.959648 2.479742 42 H 2.680095 7.085552 8.488730 10.398053 8.890208 43 H 3.317317 6.054675 7.680453 9.789976 9.045091 41 42 43 41 H 0.000000 42 H 6.527291 0.000000 43 H 6.676277 1.782348 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): 0.3150514 0.0583377 0.0552082 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 2801.3842208986 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-83015.chk" B after Tr= -0.000069 0.000040 -0.000023 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 3.77D-15 for 727. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 3253 1802. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 727. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1772 1234. Error on total polarization charges = 0.00821 SCF Done: E(RAPF) = -1753.54017657 A.U. after 6 cycles NFock= 6 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 0.000000471 0.000000028 0.000000057 2 9 -0.000001120 -0.000000453 0.000000522 3 9 -0.000000777 0.000000022 -0.000000249 4 8 -0.000000204 0.000000029 -0.000000079 5 1 -0.000000159 -0.000000097 0.000000121 6 7 -0.000000915 0.000000239 -0.000000590 7 7 -0.000000979 0.000000259 -0.000000588 8 7 -0.000000666 0.000000234 -0.000000547 9 7 0.000000367 0.000000007 0.000000040 10 7 0.000001684 -0.000000051 0.000000448 11 6 -0.000001123 0.000000225 -0.000000608 12 6 -0.000000628 0.000000236 -0.000000539 13 6 -0.000000442 0.000000233 -0.000000468 14 6 -0.000000318 0.000000031 -0.000000154 15 6 -0.000000650 -0.000000079 0.000000025 16 6 -0.000000721 -0.000000215 0.000000221 17 6 -0.000001028 -0.000000356 0.000000338 18 6 -0.000001205 -0.000000307 0.000000313 19 6 -0.000001089 -0.000000199 0.000000141 20 6 -0.000000807 -0.000000065 0.000000007 21 6 -0.000000134 0.000000081 -0.000000084 22 6 0.000000171 -0.000000001 0.000000003 23 6 0.000000759 0.000000025 0.000000121 24 6 0.000000709 -0.000000012 0.000000149 25 6 0.000000890 -0.000000009 0.000000182 26 6 0.000001229 -0.000000004 0.000000267 27 6 0.000001418 0.000000005 0.000000322 28 6 0.000001303 -0.000000021 0.000000341 29 6 0.000000984 -0.000000055 0.000000287 30 6 0.000000776 -0.000000011 0.000000213 31 6 0.000001538 -0.000000082 0.000000300 32 1 -0.000001378 0.000000240 -0.000000671 33 1 -0.000000397 0.000000250 -0.000000492 34 1 -0.000000620 -0.000000221 0.000000236 35 1 -0.000001403 -0.000000435 0.000000453 36 1 -0.000000227 0.000000034 -0.000000113 37 1 0.000000996 0.000000009 0.000000186 38 1 0.000001331 0.000000006 0.000000254 39 1 0.000001694 -0.000000014 0.000000351 40 1 0.000000886 -0.000000058 0.000000252 41 1 0.000000526 -0.000000026 0.000000152 42 1 -0.000000532 0.000000258 -0.000000548 43 1 -0.000000208 0.000000318 -0.000000572 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001694 RMS 0.000000583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000072 RMS 0.000000013 Search for a local minimum. Step number 102 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 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 102 DE= -8.73D-11 DEPred=-8.54D-12 R= 1.02D+01 Trust test= 1.02D+01 RLast= 1.55D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 Eigenvalues --- 0.00065 0.00327 0.00490 0.00542 0.00817 Eigenvalues --- 0.01193 0.01503 0.01531 0.01707 0.01786 Eigenvalues --- 0.01818 0.01876 0.01938 0.02027 0.02064 Eigenvalues --- 0.02064 0.02101 0.02127 0.02133 0.02169 Eigenvalues --- 0.02172 0.02180 0.02201 0.02208 0.02263 Eigenvalues --- 0.02299 0.02344 0.02462 0.02480 0.02495 Eigenvalues --- 0.02529 0.03987 0.04584 0.04876 0.05496 Eigenvalues --- 0.05815 0.06299 0.06527 0.07183 0.07357 Eigenvalues --- 0.07714 0.08346 0.09461 0.11852 0.12690 Eigenvalues --- 0.14991 0.15700 0.15861 0.15931 0.15962 Eigenvalues --- 0.15995 0.16003 0.16006 0.16031 0.16066 Eigenvalues --- 0.16185 0.16676 0.18773 0.20809 0.22033 Eigenvalues --- 0.22673 0.22937 0.23022 0.23371 0.23721 Eigenvalues --- 0.23919 0.24270 0.24428 0.24747 0.24976 Eigenvalues --- 0.25032 0.25144 0.25474 0.25831 0.26041 Eigenvalues --- 0.27376 0.28305 0.31703 0.33252 0.34343 Eigenvalues --- 0.34468 0.34615 0.34972 0.35220 0.35327 Eigenvalues --- 0.35358 0.35388 0.35444 0.35540 0.35749 Eigenvalues --- 0.35835 0.35934 0.36287 0.37141 0.39820 Eigenvalues --- 0.40393 0.40838 0.41409 0.41771 0.42381 Eigenvalues --- 0.43108 0.44098 0.44823 0.45571 0.45729 Eigenvalues --- 0.46155 0.46526 0.46809 0.47109 0.48515 Eigenvalues --- 0.49454 0.50040 0.51586 0.51920 0.52198 Eigenvalues --- 0.53278 0.54198 0.54637 0.56068 0.57115 Eigenvalues --- 0.59903 0.66519 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-3.32927207D-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= 6.52026676D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003835 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35230 -0.00000 0.00000 -0.00000 -0.00000 3.35230 R2 3.19339 -0.00000 0.00000 0.00000 0.00000 3.19339 R3 2.54305 0.00000 0.00000 0.00000 0.00000 2.54305 R4 2.58660 -0.00000 0.00000 -0.00000 -0.00000 2.58660 R5 1.82708 -0.00000 0.00000 -0.00000 -0.00000 1.82708 R6 2.66304 -0.00000 0.00000 -0.00000 -0.00000 2.66304 R7 2.56909 -0.00000 0.00000 -0.00000 -0.00000 2.56909 R8 2.49445 -0.00000 0.00000 0.00000 0.00000 2.49445 R9 2.55544 0.00000 0.00000 -0.00000 -0.00000 2.55544 R10 2.49580 0.00000 0.00000 0.00000 0.00000 2.49580 R11 2.54688 0.00000 0.00000 -0.00000 -0.00000 2.54688 R12 2.72366 0.00000 0.00000 0.00000 0.00000 2.72366 R13 2.53348 -0.00000 0.00000 -0.00000 -0.00000 2.53348 R14 2.53435 0.00000 0.00000 0.00000 0.00000 2.53435 R15 2.19709 0.00000 0.00000 0.00000 0.00000 2.19709 R16 2.04404 -0.00000 0.00000 -0.00000 -0.00000 2.04404 R17 2.04140 -0.00000 0.00000 -0.00000 -0.00000 2.04140 R18 2.92738 -0.00000 0.00000 -0.00000 -0.00000 2.92738 R19 2.05601 -0.00000 0.00000 -0.00000 -0.00000 2.05601 R20 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R21 2.96235 -0.00000 0.00000 0.00000 0.00000 2.96235 R22 2.79145 0.00000 0.00000 -0.00000 -0.00000 2.79145 R23 2.64309 -0.00000 0.00000 0.00000 0.00000 2.64309 R24 2.63805 -0.00000 0.00000 -0.00000 -0.00000 2.63805 R25 2.62223 0.00000 0.00000 -0.00000 -0.00000 2.62223 R26 2.04743 0.00000 0.00000 0.00000 0.00000 2.04743 R27 2.64128 0.00000 0.00000 0.00000 0.00000 2.64128 R28 2.60673 0.00000 0.00000 -0.00000 -0.00000 2.60673 R29 2.05862 0.00000 0.00000 0.00000 0.00000 2.05862 R30 2.58296 0.00000 0.00000 0.00000 0.00000 2.58296 R31 2.61547 0.00000 0.00000 0.00000 0.00000 2.61547 R32 2.05043 -0.00000 0.00000 -0.00000 -0.00000 2.05043 R33 2.64776 -0.00000 0.00000 0.00000 0.00000 2.64776 R34 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04372 R35 2.78108 0.00000 0.00000 0.00000 0.00000 2.78109 R36 2.64896 0.00000 0.00000 0.00000 0.00000 2.64896 R37 2.65003 0.00000 0.00000 0.00000 0.00000 2.65003 R38 2.61923 -0.00000 0.00000 -0.00000 -0.00000 2.61923 R39 2.04976 -0.00000 0.00000 -0.00000 -0.00000 2.04976 R40 2.64885 -0.00000 0.00000 -0.00000 -0.00000 2.64885 R41 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 R42 2.64977 -0.00000 0.00000 -0.00000 -0.00000 2.64977 R43 2.70231 -0.00000 0.00000 -0.00000 -0.00000 2.70231 R44 2.61796 -0.00000 0.00000 -0.00000 -0.00000 2.61796 R45 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R46 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 A1 1.55406 -0.00000 0.00000 0.00000 0.00000 1.55406 A2 1.90318 0.00000 0.00000 0.00000 0.00000 1.90318 A3 1.78730 -0.00000 0.00000 -0.00000 -0.00000 1.78730 A4 1.78511 -0.00000 0.00000 -0.00000 -0.00000 1.78511 A5 1.91530 0.00000 0.00000 0.00000 0.00000 1.91530 A6 2.11135 -0.00000 0.00000 -0.00000 -0.00000 2.11135 A7 2.25599 0.00000 0.00000 -0.00000 -0.00000 2.25599 A8 1.95899 0.00000 0.00000 0.00000 0.00000 1.95899 A9 2.01127 0.00000 0.00000 0.00000 0.00000 2.01127 A10 2.15100 -0.00000 0.00000 0.00000 0.00000 2.15100 A11 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A12 1.92579 0.00000 0.00000 -0.00000 -0.00000 1.92579 A13 2.21563 -0.00000 0.00000 -0.00000 -0.00000 2.21563 A14 2.14177 -0.00000 0.00000 0.00000 0.00000 2.14177 A15 1.96121 -0.00000 0.00000 -0.00000 -0.00000 1.96121 A16 1.87759 -0.00000 0.00000 -0.00000 -0.00000 1.87759 A17 1.90844 0.00000 0.00000 0.00000 0.00000 1.90844 A18 1.92025 -0.00000 0.00000 0.00000 0.00000 1.92025 A19 1.88301 0.00000 0.00000 0.00000 0.00000 1.88301 A20 1.91322 -0.00000 0.00000 0.00000 0.00000 1.91322 A21 1.83668 0.00000 0.00000 0.00000 0.00000 1.83668 A22 1.95111 -0.00000 0.00000 -0.00000 -0.00000 1.95111 A23 1.95709 0.00000 0.00000 0.00000 0.00000 1.95709 A24 1.93205 0.00000 0.00000 -0.00000 -0.00000 1.93205 A25 1.94124 0.00000 0.00000 0.00000 0.00000 1.94124 A26 1.84783 0.00000 0.00000 -0.00000 -0.00000 1.84783 A27 2.09257 -0.00000 0.00000 -0.00000 -0.00000 2.09257 A28 2.12471 0.00000 0.00000 -0.00000 -0.00000 2.12471 A29 2.06449 0.00000 0.00000 0.00000 0.00000 2.06449 A30 2.07877 0.00000 0.00000 -0.00000 -0.00000 2.07877 A31 2.13463 -0.00000 0.00000 0.00000 0.00000 2.13463 A32 2.06800 -0.00000 0.00000 -0.00000 -0.00000 2.06800 A33 2.06601 0.00000 0.00000 -0.00000 -0.00000 2.06601 A34 2.09014 0.00000 0.00000 0.00000 0.00000 2.09014 A35 2.12551 -0.00000 0.00000 -0.00000 -0.00000 2.12551 A36 2.06223 -0.00000 0.00000 -0.00000 -0.00000 2.06223 A37 2.07059 -0.00000 0.00000 0.00000 0.00000 2.07059 A38 2.14851 0.00000 0.00000 -0.00000 -0.00000 2.14851 A39 2.10451 0.00000 0.00000 0.00000 0.00000 2.10451 A40 2.05822 -0.00000 0.00000 0.00000 0.00000 2.05822 A41 2.09790 0.00000 0.00000 0.00000 0.00000 2.09790 A42 2.12628 -0.00000 0.00000 -0.00000 -0.00000 2.12628 A43 2.23152 -0.00000 0.00000 0.00000 0.00000 2.23152 A44 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 A45 2.00945 0.00000 0.00000 -0.00000 -0.00000 2.00945 A46 1.96576 0.00000 0.00000 -0.00000 -0.00000 1.96576 A47 2.19048 -0.00000 0.00000 0.00000 0.00000 2.19048 A48 2.12573 -0.00000 0.00000 -0.00000 -0.00000 2.12573 A49 1.94786 0.00000 0.00000 0.00000 0.00000 1.94786 A50 2.09933 -0.00000 0.00000 -0.00000 -0.00000 2.09933 A51 2.23596 -0.00000 0.00000 0.00000 0.00000 2.23596 A52 1.99805 -0.00000 0.00000 -0.00000 -0.00000 1.99805 A53 2.09594 0.00000 0.00000 -0.00000 -0.00000 2.09594 A54 2.18914 0.00000 0.00000 0.00000 0.00000 2.18914 A55 2.12346 -0.00000 0.00000 0.00000 0.00000 2.12346 A56 2.08089 0.00000 0.00000 -0.00000 -0.00000 2.08089 A57 2.07884 -0.00000 0.00000 -0.00000 -0.00000 2.07884 A58 2.10604 0.00000 0.00000 0.00000 0.00000 2.10604 A59 2.10773 0.00000 0.00000 0.00000 0.00000 2.10773 A60 2.06940 -0.00000 0.00000 -0.00000 -0.00000 2.06940 A61 2.09001 0.00000 0.00000 0.00000 0.00000 2.09001 A62 2.09986 -0.00000 0.00000 -0.00000 -0.00000 2.09986 A63 2.09332 0.00000 0.00000 0.00000 0.00000 2.09332 A64 2.09530 0.00000 0.00000 -0.00000 -0.00000 2.09530 A65 2.09279 -0.00000 0.00000 0.00000 0.00000 2.09279 A66 2.09509 -0.00000 0.00000 0.00000 0.00000 2.09509 A67 2.08961 0.00000 0.00000 0.00000 0.00000 2.08961 A68 2.09299 0.00000 0.00000 0.00000 0.00000 2.09299 A69 2.10059 -0.00000 0.00000 -0.00000 -0.00000 2.10059 A70 2.10656 -0.00000 0.00000 0.00000 0.00000 2.10656 A71 2.07776 0.00000 0.00000 -0.00000 -0.00000 2.07776 A72 2.09887 -0.00000 0.00000 -0.00000 -0.00000 2.09887 A73 3.14104 0.00000 0.00000 0.00000 0.00000 3.14104 A74 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D1 -0.00587 0.00000 0.00000 0.00000 0.00000 -0.00587 D2 3.08322 0.00000 0.00000 0.00000 0.00000 3.08322 D3 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D4 3.13367 -0.00000 0.00000 0.00000 0.00000 3.13368 D5 -2.88767 0.00000 0.00000 0.00000 0.00000 -2.88767 D6 -0.78937 0.00000 0.00000 0.00000 0.00000 -0.78937 D7 1.28275 -0.00000 0.00000 0.00000 0.00000 1.28275 D8 0.00254 0.00000 0.00000 0.00000 0.00000 0.00254 D9 3.13691 0.00000 0.00000 0.00000 0.00000 3.13691 D10 -0.00479 0.00000 0.00000 -0.00000 -0.00000 -0.00479 D11 3.13760 0.00000 0.00000 0.00000 0.00000 3.13760 D12 -0.00371 0.00000 0.00000 0.00000 0.00000 -0.00371 D13 -3.11301 0.00000 0.00000 0.00000 0.00000 -3.11301 D14 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D15 -3.13381 -0.00000 0.00000 -0.00000 -0.00000 -3.13381 D16 0.00565 -0.00000 0.00000 -0.00000 -0.00000 0.00565 D17 -3.13670 -0.00000 0.00000 -0.00000 -0.00000 -3.13670 D18 3.11148 -0.00000 0.00000 -0.00000 -0.00000 3.11148 D19 -0.03087 -0.00000 0.00000 -0.00000 -0.00000 -0.03087 D20 1.78451 -0.00000 0.00000 0.00000 0.00000 1.78451 D21 -0.33169 0.00000 0.00000 0.00000 0.00000 -0.33168 D22 -2.40829 0.00000 0.00000 0.00000 0.00000 -2.40829 D23 -1.31783 -0.00000 0.00000 0.00000 0.00000 -1.31783 D24 2.84917 0.00000 0.00000 0.00000 0.00000 2.84917 D25 0.77256 0.00000 0.00000 0.00000 0.00000 0.77256 D26 0.01030 -0.00000 0.00000 -0.00000 -0.00000 0.01030 D27 -3.08101 -0.00000 0.00000 -0.00000 -0.00000 -3.08101 D28 -0.01049 -0.00000 0.00000 0.00000 0.00000 -0.01048 D29 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14124 D30 1.13830 -0.00000 0.00000 0.00000 0.00000 1.13830 D31 -0.97254 0.00000 0.00000 0.00000 0.00000 -0.97254 D32 -3.02178 0.00000 0.00000 0.00000 0.00000 -3.02177 D33 -3.05331 -0.00000 0.00000 0.00000 0.00000 -3.05331 D34 1.11904 0.00000 0.00000 0.00000 0.00000 1.11904 D35 -0.93020 0.00000 0.00000 0.00000 0.00000 -0.93020 D36 -0.96681 -0.00000 0.00000 0.00000 0.00000 -0.96681 D37 -3.07764 0.00000 0.00000 0.00000 0.00000 -3.07764 D38 1.15630 0.00000 0.00000 0.00000 0.00000 1.15631 D39 -0.04753 -0.00000 0.00000 0.00000 0.00000 -0.04753 D40 -3.13099 -0.00000 0.00000 0.00000 0.00000 -3.13099 D41 1.99401 -0.00000 0.00000 0.00000 0.00000 1.99401 D42 -1.08945 -0.00000 0.00000 0.00000 0.00000 -1.08944 D43 -2.18343 0.00000 0.00000 0.00000 0.00000 -2.18343 D44 1.01629 0.00000 0.00000 0.00000 0.00000 1.01629 D45 0.10671 -0.00000 0.00000 -0.00001 -0.00001 0.10671 D46 -3.02533 -0.00000 0.00000 -0.00000 -0.00000 -3.02533 D47 -1.94464 -0.00000 0.00000 -0.00001 -0.00001 -1.94464 D48 1.20651 -0.00000 0.00000 -0.00000 -0.00000 1.20651 D49 2.23880 -0.00000 0.00000 -0.00001 -0.00001 2.23879 D50 -0.89324 -0.00000 0.00000 -0.00000 -0.00000 -0.89325 D51 -3.10837 -0.00000 0.00000 -0.00000 -0.00000 -3.10837 D52 -0.03198 -0.00000 0.00000 -0.00000 -0.00000 -0.03198 D53 -0.02292 -0.00000 0.00000 -0.00000 -0.00000 -0.02292 D54 3.05347 -0.00000 0.00000 -0.00000 -0.00000 3.05347 D55 0.05954 0.00000 0.00000 0.00000 0.00000 0.05954 D56 -3.12445 0.00000 0.00000 0.00000 0.00000 -3.12445 D57 -3.02482 0.00000 0.00000 0.00000 0.00000 -3.02482 D58 0.07438 0.00000 0.00000 0.00000 0.00000 0.07438 D59 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D60 -0.05974 0.00000 0.00000 -0.00000 -0.00000 -0.05974 D61 0.06246 -0.00000 0.00000 0.00000 0.00000 0.06246 D62 -3.13865 -0.00000 0.00000 -0.00000 -0.00000 -3.13865 D63 -3.11027 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-0.00006 -0.00006 0.07536 D82 -3.06627 -0.00000 0.00000 -0.00006 -0.00006 -3.06633 D83 -3.13895 0.00000 0.00000 -0.00000 -0.00000 -3.13895 D84 0.00830 -0.00000 0.00000 -0.00001 -0.00001 0.00829 D85 0.00274 0.00000 0.00000 -0.00000 -0.00000 0.00274 D86 -3.13320 -0.00000 0.00000 -0.00001 -0.00001 -3.13321 D87 3.13923 0.00000 0.00000 0.00000 0.00000 3.13923 D88 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D89 -0.00245 0.00000 0.00000 0.00000 0.00000 -0.00245 D90 3.14026 -0.00000 0.00000 0.00000 0.00000 3.14026 D91 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13504 -0.00000 0.00000 0.00001 0.00001 3.13505 D94 -0.00463 0.00000 0.00000 0.00000 0.00000 -0.00463 D95 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D96 3.14135 0.00000 0.00000 -0.00000 -0.00000 3.14135 D97 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D98 -0.00215 0.00000 0.00000 0.00000 0.00000 -0.00215 D99 0.00130 0.00000 0.00000 -0.00000 -0.00000 0.00130 D100 -3.14099 0.00000 0.00000 -0.00000 -0.00000 -3.14099 D101 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D102 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D103 0.00045 -0.00000 0.00000 -0.00000 -0.00000 0.00045 D104 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14091 D105 -3.14043 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D106 0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000235 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-5.189570D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188313 5.347829 7.722858 2 9 0 -0.344096 7.422899 1.453286 3 9 0 2.950008 10.166725 4.809990 4 8 0 2.719529 5.927453 5.037975 5 1 0 1.771468 5.742804 4.994544 6 7 0 5.179231 6.080581 1.628697 7 7 0 4.919256 8.144669 2.520670 8 7 0 4.750544 7.192486 3.465948 9 7 0 1.879735 7.719598 8.749509 10 7 0 -0.096609 9.160464 15.950379 11 6 0 5.173793 7.427120 1.441486 12 6 0 4.904920 5.972070 2.915320 13 6 0 4.413376 7.545209 4.822135 14 6 0 2.912830 7.320034 5.134175 15 6 0 2.012011 8.104087 4.118704 16 6 0 1.196085 7.402877 3.224929 17 6 0 0.435481 8.112357 2.306440 18 6 0 0.408437 9.509763 2.296064 19 6 0 1.248403 10.183502 3.158238 20 6 0 2.047286 9.496758 4.029117 21 6 0 2.560829 7.839703 6.471363 22 6 0 2.201598 7.117191 7.595873 23 6 0 1.753342 5.496160 9.349036 24 6 0 1.635893 6.839037 9.731223 25 6 0 1.266571 7.314691 11.074062 26 6 0 1.078573 6.427623 12.143047 27 6 0 0.727821 6.898030 13.398747 28 6 0 0.560138 8.274456 13.603995 29 6 0 0.748116 9.170788 12.542200 30 6 0 1.098276 8.689876 11.291063 31 6 0 0.198000 8.763486 14.898064 32 1 0 5.368841 7.893632 0.485288 33 1 0 4.809618 5.058641 3.484116 34 1 0 1.179779 6.320357 3.182979 35 1 0 -0.313674 10.013212 1.654321 36 1 0 2.573270 8.916984 6.600304 37 1 0 1.594805 4.613721 9.953842 38 1 0 1.209349 5.359454 12.007193 39 1 0 0.584637 6.206683 14.221901 40 1 0 0.618349 10.235445 12.703561 41 1 0 1.245150 9.375149 10.463889 42 1 0 4.669886 8.593169 4.962549 43 1 0 4.995832 6.929222 5.511918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072945 0.000000 3 F 5.682142 5.444922 0.000000 4 O 2.797633 4.946934 4.251649 0.000000 5 H 2.788093 4.454081 4.581930 0.966850 0.000000 6 N 6.827980 5.686803 5.637963 4.206752 4.801652 7 N 6.507160 5.418777 3.634231 4.011443 4.668788 8 N 5.299912 5.482633 3.727529 2.862971 3.648709 9 N 2.602791 7.633370 4.759592 4.206248 4.244903 10 N 9.351425 14.602948 11.593217 11.724485 11.627572 11 C 7.258938 5.517903 4.878266 4.605122 5.199707 12 C 5.557162 5.638673 5.000659 3.046899 3.767526 13 C 4.265393 5.830750 3.002322 2.352199 3.202821 14 C 3.334036 4.916004 2.865331 1.409220 1.951885 15 C 4.540701 3.622115 2.369006 2.466450 2.529943 16 C 5.043719 2.347612 3.636965 2.790142 2.493681 17 C 6.328714 1.345721 4.100126 4.177554 3.824336 18 C 7.066806 2.373096 3.634695 5.068744 4.830075 19 C 6.715871 3.614394 2.371503 4.879710 4.833778 20 C 5.556728 4.080994 1.368768 3.769568 3.885910 21 C 2.813262 5.813211 2.885594 2.395096 2.683480 22 C 1.773963 6.656230 4.197727 2.868200 2.973359 23 C 1.689869 8.393714 6.621866 4.439006 4.361509 24 C 2.561718 8.531442 6.084319 4.902227 4.863768 25 C 3.993585 9.755270 7.085665 6.361593 6.299706 26 C 4.683540 10.829846 8.441378 7.309237 7.214581 27 C 6.062333 12.004939 9.454588 8.649360 8.547186 28 C 6.767856 12.214030 9.307345 9.140465 9.055343 29 C 6.317851 11.278833 8.101067 8.409464 8.352571 30 C 5.008947 10.023350 6.900311 7.025707 6.984596 31 C 8.192169 13.522319 10.550444 10.565157 10.472823 32 H 8.305378 5.813455 5.451675 5.622426 6.156342 33 H 4.992174 6.022854 5.595410 2.745503 3.461189 34 H 4.751153 2.555315 4.536013 2.442583 1.991339 35 H 8.053129 2.598281 4.542404 6.110880 5.808726 36 H 3.761275 6.102059 2.215627 3.376323 3.646474 37 H 2.422489 9.160255 7.689709 5.211204 5.089271 38 H 4.394773 10.865356 8.828333 7.153549 7.045579 39 H 6.748849 12.859987 10.481458 9.432933 9.314927 40 H 7.152690 11.636383 8.231027 9.040739 8.996802 41 H 4.962068 9.355638 5.958162 6.595524 6.586704 42 H 4.930491 6.230930 2.336094 3.303880 4.065271 43 H 3.907841 6.725403 3.893523 2.531742 3.474447 6 7 8 9 10 6 N 0.000000 7 N 2.263551 0.000000 8 N 2.189885 1.352283 0.000000 9 N 8.017419 6.943905 6.036175 0.000000 10 N 15.570187 14.371772 13.536205 7.604903 0.000000 11 C 1.359502 1.320721 2.081500 8.021444 15.533499 12 C 1.320008 2.208199 1.347753 6.800247 14.321100 13 C 3.595791 2.431462 1.441298 4.676966 12.115561 14 C 4.354445 3.396495 2.485245 3.781214 11.376914 15 C 4.508435 3.317745 2.959167 4.648622 12.064441 16 C 4.490197 3.861119 3.568828 5.575722 12.911128 17 C 5.204864 4.489007 4.561841 6.614626 13.694477 18 C 5.913133 4.718201 5.058883 6.856848 13.668116 19 C 5.884289 4.247175 4.615827 6.142615 12.903276 20 C 5.219325 3.514508 3.596447 5.046630 12.117172 21 C 5.779442 4.611200 3.774422 2.380812 9.932680 22 C 6.748930 5.847997 4.853770 1.340659 8.902499 23 C 8.466516 7.978985 6.816999 2.306314 7.773491 24 C 8.875890 8.029771 7.005687 1.341122 6.860647 25 C 10.297905 9.337638 8.368775 2.437922 5.389211 26 C 11.291031 10.501868 9.453064 3.718488 4.831692 27 C 12.610209 11.724112 10.720518 4.859763 3.508435 28 C 13.021401 11.910452 11.023165 5.061150 2.592651 29 C 12.177385 10.903320 10.114913 4.215568 3.511317 30 C 10.808512 9.582116 8.764341 2.830480 4.833055 31 C 14.425212 13.261715 12.405119 6.459308 1.162649 32 H 2.151857 2.099506 3.123817 8.972263 16.451293 33 H 2.150246 3.234783 2.134740 6.587053 14.010843 34 H 4.297546 4.213130 3.686604 5.782220 13.141608 35 H 6.755608 5.623661 6.073285 7.772607 14.323113 36 H 6.289125 4.769019 4.187912 2.556131 9.726841 37 H 9.181929 8.875338 7.661690 3.343363 7.713119 38 H 11.135222 10.560064 9.426184 4.078260 5.630445 39 H 13.405781 12.627887 11.576576 5.823509 3.489492 40 H 12.677427 11.249907 10.567314 4.853360 3.494077 41 H 10.217230 8.837866 8.125453 2.466302 5.652254 42 H 4.205603 2.495218 2.051398 4.784259 11.990567 43 H 3.979099 3.229666 2.077370 4.562538 11.826786 11 12 13 14 15 11 C 0.000000 12 C 2.088457 0.000000 13 C 3.467127 2.520382 0.000000 14 C 4.331209 3.272423 1.549100 0.000000 15 C 4.197933 3.789796 2.563925 1.567608 0.000000 16 C 4.359291 3.987296 3.594758 2.568909 1.398665 17 C 4.865110 4.992740 4.740678 3.842020 2.402044 18 C 5.270324 5.754747 5.126406 4.372845 2.805244 19 C 5.094464 5.582588 4.443669 3.856694 2.414448 20 C 4.555686 4.672263 3.167933 2.590067 1.395995 21 C 5.683087 4.650619 2.497721 1.477170 2.430248 22 C 6.841526 5.525109 3.573344 2.570400 3.619477 23 C 8.829351 7.179947 5.636241 4.736664 5.850177 24 C 9.032293 7.608857 5.684386 4.795287 5.765604 25 C 10.395458 9.033565 7.003007 6.163802 7.039591 26 C 11.501879 9.999970 8.121924 7.299670 8.250571 27 C 12.768035 11.322889 9.357373 8.558943 9.445789 28 C 13.035737 11.765454 9.617709 8.842168 9.597277 29 C 12.076955 10.963012 8.699198 7.936631 8.584321 30 C 10.733991 9.593231 7.358477 6.563257 7.254020 31 C 14.409160 13.173202 10.989902 10.236571 10.950801 32 H 1.081662 3.132520 4.454498 5.288966 4.951193 33 H 3.148755 1.080261 2.851372 3.381479 4.183784 34 H 4.495539 3.750950 3.826649 2.794635 2.179423 35 H 6.070046 6.719723 6.202506 5.456457 3.889313 36 H 5.966223 5.261960 2.903385 2.194331 2.670984 37 H 9.653216 7.895743 6.547701 5.682474 6.812162 38 H 11.472848 9.833346 8.165070 7.347387 8.390801 39 H 13.634105 12.106141 10.237504 9.447052 10.378445 40 H 12.468885 11.504813 9.151856 8.429702 8.954594 41 H 10.031591 9.052942 6.724264 5.950673 6.516521 42 H 3.743191 3.334149 1.087995 2.176597 2.831179 43 H 4.104631 2.768885 1.092930 2.152747 3.496361 16 17 18 19 20 16 C 0.000000 17 C 1.387625 0.000000 18 C 2.433546 1.397706 0.000000 19 C 2.781916 2.382444 1.379424 0.000000 20 C 2.399083 2.735342 2.385261 1.366844 0.000000 21 C 3.548616 4.683805 4.985480 4.265285 2.995684 22 C 4.494199 5.664594 6.085047 5.477540 4.290443 23 C 6.438229 7.627542 8.225703 7.781524 6.662787 24 C 6.545472 7.628219 7.995062 7.385102 6.304502 25 C 7.849945 8.842973 9.088894 8.419660 7.416346 26 C 8.972054 10.000536 10.339813 9.739725 8.728909 27 C 10.197094 11.162407 11.410203 10.767236 9.812459 28 C 10.434994 11.299406 11.376217 10.641053 9.766470 29 C 9.494089 10.295086 10.257367 9.451699 8.617812 30 C 8.168749 9.027529 9.058593 8.270206 7.368008 31 C 11.794469 12.610684 12.625832 11.871955 11.049505 32 H 5.015812 5.263314 5.522354 5.419057 5.114828 33 H 4.315118 5.463074 6.371370 6.249212 5.255891 34 H 1.083455 2.129217 3.399102 3.863833 3.399712 35 H 3.400005 2.144701 1.089376 2.175051 3.388291 36 H 3.947444 4.863624 4.854315 3.899636 2.687713 37 H 7.294973 8.489243 9.166256 8.793332 7.690979 38 H 9.016868 10.113454 10.591154 10.078540 9.026025 39 H 11.078724 12.067810 12.376064 11.775411 10.810032 40 H 9.909676 10.613250 10.434878 9.566235 8.822330 41 H 7.502986 8.294226 8.211673 7.350237 6.485715 42 H 4.062439 5.021582 5.109818 4.182254 2.926739 43 H 4.460128 5.698394 6.168071 5.493029 4.181490 21 22 23 24 25 21 C 0.000000 22 C 1.384049 0.000000 23 C 3.798056 2.429456 0.000000 24 C 3.533203 2.226457 1.401135 0.000000 25 C 4.809946 3.607087 2.553373 1.471687 0.000000 26 C 6.029846 4.734287 3.021495 2.509335 1.401771 27 C 7.227401 5.991110 4.406483 3.778731 2.422400 28 C 7.420662 6.334918 5.219899 4.268026 2.796562 29 C 6.474008 5.549416 4.970882 3.758564 2.422668 30 C 5.107971 4.164744 3.794786 2.479464 1.402336 31 C 8.800320 7.748980 6.624667 5.698007 4.226564 32 H 6.612181 7.822705 9.868421 10.026684 11.370397 33 H 4.659936 5.286392 6.627936 7.229709 8.674689 34 H 3.876748 4.599205 6.247282 6.584570 7.953956 35 H 6.015879 7.072169 9.158873 8.894524 9.925257 36 H 1.085042 2.090109 4.464286 3.872879 4.928419 37 H 4.844359 3.492216 1.081491 2.236801 2.942426 38 H 6.214784 4.851179 2.716692 2.747935 2.167247 39 H 8.163512 6.880976 5.061178 4.655233 3.406113 40 H 6.953639 6.190207 5.916238 4.626638 3.406796 41 H 4.475363 3.773418 4.067888 2.668585 2.149013 42 H 2.700436 3.899404 6.110561 5.917968 7.111093 43 H 2.771056 3.490837 5.224068 5.394429 6.707713 26 27 28 29 30 26 C 0.000000 27 C 1.386035 0.000000 28 C 2.411211 1.401712 0.000000 29 C 2.791680 2.428892 1.402197 0.000000 30 C 2.417447 2.791108 2.410772 1.385363 0.000000 31 C 3.717766 2.451242 1.430003 2.453288 3.718383 32 H 12.508354 13.758188 13.977451 12.975028 11.646309 33 H 9.527428 10.878618 11.437286 10.744973 9.375946 34 H 8.961281 10.242065 10.620736 9.793176 8.447620 35 H 11.171758 12.195107 12.107087 10.971918 9.829122 36 H 6.257238 7.328075 7.315547 6.221071 4.922439 37 H 2.889525 4.223399 5.272109 5.308798 4.318535 38 H 1.084686 2.129673 3.386516 3.876240 3.408356 39 H 2.148121 1.084455 2.158262 3.410871 3.875549 40 H 3.876273 3.410808 2.158622 1.084606 2.148084 41 H 3.396355 3.875196 3.397210 2.146668 1.084153 42 H 8.315447 9.464820 9.574247 8.553656 7.267451 43 H 7.718056 8.967662 9.325597 8.514257 7.189532 31 32 33 34 35 31 C 0.000000 32 H 15.336961 0.000000 33 H 12.855781 4.164478 0.000000 34 H 12.007330 5.225034 3.854653 0.000000 35 H 13.312414 6.176587 7.358264 4.266659 0.000000 36 H 8.632398 6.801169 5.440468 4.512472 5.830859 37 H 6.604312 10.707693 7.238116 6.994958 10.083593 38 H 4.579016 12.509106 9.257174 8.876427 11.452468 39 H 2.672812 14.643392 11.596055 11.055537 13.162093 40 H 2.675669 13.316811 11.373838 10.309442 11.090706 41 H 4.597017 10.898266 8.947341 7.896054 8.969144 42 H 10.896845 4.585167 3.833820 4.529171 6.147908 43 H 10.699694 5.131884 2.765091 4.511866 7.251407 36 37 38 39 40 36 H 0.000000 37 H 5.542714 0.000000 38 H 6.614435 2.218320 0.000000 39 H 8.330014 4.666293 2.452140 0.000000 40 H 6.542920 6.333893 4.960796 4.305510 0.000000 41 H 4.111095 4.801417 4.302194 4.959648 2.479742 42 H 2.680093 7.085558 8.488771 10.398085 8.890179 43 H 3.317317 6.054686 7.680509 9.790020 9.045065 41 42 43 41 H 0.000000 42 H 6.527255 0.000000 43 H 6.676241 1.782348 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): 0.3150513 0.0583377 0.0552083 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 2801.3844471763 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-83015.chk" B after Tr= 0.000054 -0.000031 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= 37192323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 35. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1905 751. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 35. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2680 2470. Error on total polarization charges = 0.00821 SCF Done: E(RAPF) = -1753.54017657 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 0.000000416 0.000000004 0.000000054 2 9 -0.000001101 -0.000000433 0.000000538 3 9 -0.000000710 0.000000090 -0.000000180 4 8 -0.000000190 -0.000000009 -0.000000071 5 1 -0.000000157 -0.000000094 0.000000132 6 7 -0.000000911 0.000000228 -0.000000596 7 7 -0.000000992 0.000000202 -0.000000595 8 7 -0.000000672 0.000000235 -0.000000502 9 7 0.000000372 0.000000020 0.000000017 10 7 0.000001687 -0.000000058 0.000000440 11 6 -0.000001108 0.000000274 -0.000000621 12 6 -0.000000628 0.000000258 -0.000000545 13 6 -0.000000432 0.000000209 -0.000000462 14 6 -0.000000320 0.000000140 -0.000000183 15 6 -0.000000633 -0.000000159 0.000000058 16 6 -0.000000761 -0.000000182 0.000000191 17 6 -0.000001021 -0.000000313 0.000000336 18 6 -0.000001186 -0.000000337 0.000000342 19 6 -0.000001110 -0.000000211 0.000000117 20 6 -0.000000918 -0.000000106 -0.000000118 21 6 -0.000000128 -0.000000011 -0.000000083 22 6 0.000000230 0.000000074 0.000000030 23 6 0.000000792 -0.000000014 0.000000132 24 6 0.000000643 0.000000002 0.000000123 25 6 0.000000912 -0.000000002 0.000000207 26 6 0.000001234 -0.000000029 0.000000263 27 6 0.000001441 0.000000030 0.000000345 28 6 0.000001303 -0.000000036 0.000000346 29 6 0.000000955 -0.000000050 0.000000281 30 6 0.000000772 -0.000000011 0.000000189 31 6 0.000001529 -0.000000066 0.000000320 32 1 -0.000001373 0.000000237 -0.000000677 33 1 -0.000000403 0.000000242 -0.000000478 34 1 -0.000000619 -0.000000203 0.000000248 35 1 -0.000001388 -0.000000450 0.000000464 36 1 -0.000000230 0.000000048 -0.000000127 37 1 0.000001009 -0.000000006 0.000000200 38 1 0.000001345 0.000000006 0.000000250 39 1 0.000001700 -0.000000015 0.000000353 40 1 0.000000874 -0.000000056 0.000000248 41 1 0.000000511 -0.000000028 0.000000136 42 1 -0.000000521 0.000000261 -0.000000546 43 1 -0.000000214 0.000000320 -0.000000574 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001700 RMS 0.000000583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000081 RMS 0.000000016 Search for a local minimum. Step number 103 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 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 103 DE= 9.09D-12 DEPred=-5.19D-12 R=-1.75D+00 Trust test=-1.75D+00 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 Eigenvalues --- 0.00065 0.00322 0.00490 0.00544 0.00815 Eigenvalues --- 0.01194 0.01506 0.01531 0.01707 0.01786 Eigenvalues --- 0.01818 0.01880 0.01942 0.02028 0.02064 Eigenvalues --- 0.02064 0.02105 0.02127 0.02133 0.02169 Eigenvalues --- 0.02171 0.02182 0.02201 0.02208 0.02281 Eigenvalues --- 0.02301 0.02345 0.02462 0.02481 0.02497 Eigenvalues --- 0.02529 0.03991 0.04580 0.04876 0.05497 Eigenvalues --- 0.05814 0.06312 0.06526 0.07206 0.07356 Eigenvalues --- 0.07720 0.08345 0.09456 0.11922 0.12698 Eigenvalues --- 0.15014 0.15708 0.15861 0.15931 0.15962 Eigenvalues --- 0.15995 0.16004 0.16006 0.16029 0.16069 Eigenvalues --- 0.16189 0.16697 0.18802 0.20840 0.22033 Eigenvalues --- 0.22678 0.22938 0.23021 0.23372 0.23717 Eigenvalues --- 0.23921 0.24266 0.24427 0.24744 0.24980 Eigenvalues --- 0.25031 0.25138 0.25476 0.25830 0.26035 Eigenvalues --- 0.27376 0.28308 0.31701 0.33285 0.34352 Eigenvalues --- 0.34488 0.34566 0.34972 0.35216 0.35328 Eigenvalues --- 0.35358 0.35391 0.35445 0.35541 0.35748 Eigenvalues --- 0.35834 0.35936 0.36273 0.37034 0.39814 Eigenvalues --- 0.40364 0.40860 0.41408 0.41780 0.42379 Eigenvalues --- 0.43130 0.44024 0.44796 0.45565 0.45727 Eigenvalues --- 0.46169 0.46526 0.46809 0.47119 0.48476 Eigenvalues --- 0.49428 0.50045 0.51587 0.51927 0.52217 Eigenvalues --- 0.53254 0.54206 0.54593 0.56038 0.57070 Eigenvalues --- 0.59908 0.66621 1.26366 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-4.40133622D-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= 6.45107877D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003896 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35230 0.00000 0.00000 0.00000 0.00000 3.35230 R2 3.19339 -0.00000 0.00000 -0.00000 -0.00000 3.19339 R3 2.54305 -0.00000 0.00000 -0.00000 -0.00000 2.54305 R4 2.58660 0.00000 0.00000 0.00000 0.00000 2.58660 R5 1.82708 -0.00000 0.00000 0.00000 0.00000 1.82708 R6 2.66304 0.00000 0.00000 0.00000 0.00000 2.66304 R7 2.56909 0.00000 0.00000 0.00000 0.00000 2.56909 R8 2.49445 0.00000 0.00000 -0.00000 -0.00000 2.49445 R9 2.55544 -0.00000 0.00000 0.00000 0.00000 2.55544 R10 2.49580 -0.00000 0.00000 -0.00000 -0.00000 2.49580 R11 2.54688 -0.00000 0.00000 0.00000 0.00000 2.54688 R12 2.72366 -0.00000 0.00000 -0.00000 -0.00000 2.72366 R13 2.53348 -0.00000 0.00000 0.00000 0.00000 2.53348 R14 2.53435 0.00000 0.00000 -0.00000 -0.00000 2.53435 R15 2.19709 0.00000 0.00000 -0.00000 -0.00000 2.19709 R16 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 R17 2.04140 0.00000 0.00000 0.00000 0.00000 2.04140 R18 2.92738 -0.00000 0.00000 0.00000 0.00000 2.92738 R19 2.05601 -0.00000 0.00000 0.00000 0.00000 2.05601 R20 2.06534 -0.00000 0.00000 -0.00000 -0.00000 2.06534 R21 2.96235 -0.00000 0.00000 -0.00000 -0.00000 2.96235 R22 2.79145 -0.00000 0.00000 0.00000 0.00000 2.79145 R23 2.64309 -0.00000 0.00000 -0.00000 -0.00000 2.64309 R24 2.63805 0.00000 0.00000 0.00000 0.00000 2.63805 R25 2.62223 -0.00000 0.00000 0.00000 0.00000 2.62223 R26 2.04743 -0.00000 0.00000 -0.00000 -0.00000 2.04743 R27 2.64128 -0.00000 0.00000 -0.00000 -0.00000 2.64128 R28 2.60673 -0.00000 0.00000 -0.00000 -0.00000 2.60673 R29 2.05862 -0.00000 0.00000 -0.00000 -0.00000 2.05862 R30 2.58296 -0.00000 0.00000 -0.00000 -0.00000 2.58296 R31 2.61547 -0.00000 0.00000 -0.00000 -0.00000 2.61547 R32 2.05043 0.00000 0.00000 0.00000 0.00000 2.05043 R33 2.64776 0.00000 0.00000 -0.00000 -0.00000 2.64776 R34 2.04372 0.00000 0.00000 0.00000 0.00000 2.04372 R35 2.78109 0.00000 0.00000 -0.00000 -0.00000 2.78109 R36 2.64896 0.00000 0.00000 -0.00000 -0.00000 2.64896 R37 2.65003 0.00000 0.00000 -0.00000 -0.00000 2.65003 R38 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R39 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R40 2.64885 -0.00000 0.00000 -0.00000 -0.00000 2.64885 R41 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 R42 2.64977 -0.00000 0.00000 0.00000 0.00000 2.64977 R43 2.70231 -0.00000 0.00000 -0.00000 -0.00000 2.70231 R44 2.61796 0.00000 0.00000 0.00000 0.00000 2.61796 R45 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R46 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 A1 1.55406 0.00000 0.00000 -0.00000 -0.00000 1.55406 A2 1.90318 0.00000 0.00000 -0.00000 -0.00000 1.90318 A3 1.78730 -0.00000 0.00000 0.00000 0.00000 1.78730 A4 1.78511 0.00000 0.00000 0.00000 0.00000 1.78511 A5 1.91530 -0.00000 0.00000 -0.00000 -0.00000 1.91530 A6 2.11135 0.00000 0.00000 0.00000 0.00000 2.11135 A7 2.25599 0.00000 0.00000 0.00000 0.00000 2.25599 A8 1.95899 0.00000 0.00000 -0.00000 -0.00000 1.95899 A9 2.01127 -0.00000 0.00000 -0.00000 -0.00000 2.01127 A10 2.15100 0.00000 0.00000 -0.00000 -0.00000 2.15100 A11 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 A12 1.92579 0.00000 0.00000 0.00000 0.00000 1.92579 A13 2.21563 0.00000 0.00000 0.00000 0.00000 2.21563 A14 2.14177 -0.00000 0.00000 -0.00000 -0.00000 2.14177 A15 1.96121 0.00000 0.00000 0.00000 0.00000 1.96121 A16 1.87759 -0.00000 0.00000 0.00000 0.00000 1.87759 A17 1.90844 -0.00000 0.00000 -0.00000 -0.00000 1.90844 A18 1.92025 0.00000 0.00000 0.00000 0.00000 1.92025 A19 1.88301 -0.00000 0.00000 -0.00000 -0.00000 1.88301 A20 1.91322 -0.00000 0.00000 -0.00000 -0.00000 1.91322 A21 1.83668 -0.00000 0.00000 -0.00000 -0.00000 1.83668 A22 1.95111 0.00000 0.00000 0.00000 0.00000 1.95111 A23 1.95709 -0.00000 0.00000 -0.00000 -0.00000 1.95709 A24 1.93205 0.00000 0.00000 0.00000 0.00000 1.93205 A25 1.94124 0.00000 0.00000 -0.00000 -0.00000 1.94124 A26 1.84783 -0.00000 0.00000 0.00000 0.00000 1.84783 A27 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A28 2.12471 -0.00000 0.00000 0.00000 0.00000 2.12471 A29 2.06449 -0.00000 0.00000 -0.00000 -0.00000 2.06449 A30 2.07877 0.00000 0.00000 0.00000 0.00000 2.07877 A31 2.13463 -0.00000 0.00000 -0.00000 -0.00000 2.13463 A32 2.06800 0.00000 0.00000 0.00000 0.00000 2.06800 A33 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 A34 2.09014 -0.00000 0.00000 -0.00000 -0.00000 2.09014 A35 2.12551 0.00000 0.00000 0.00000 0.00000 2.12551 A36 2.06223 0.00000 0.00000 -0.00000 -0.00000 2.06223 A37 2.07059 -0.00000 0.00000 -0.00000 -0.00000 2.07059 A38 2.14851 0.00000 0.00000 0.00000 0.00000 2.14851 A39 2.10451 -0.00000 0.00000 -0.00000 -0.00000 2.10451 A40 2.05822 -0.00000 0.00000 -0.00000 -0.00000 2.05822 A41 2.09790 -0.00000 0.00000 -0.00000 -0.00000 2.09790 A42 2.12628 0.00000 0.00000 0.00000 0.00000 2.12628 A43 2.23152 0.00000 0.00000 -0.00000 -0.00000 2.23152 A44 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 A45 2.00945 -0.00000 0.00000 0.00000 0.00000 2.00945 A46 1.96576 -0.00000 0.00000 0.00000 0.00000 1.96576 A47 2.19048 -0.00000 0.00000 -0.00000 -0.00000 2.19048 A48 2.12573 0.00000 0.00000 0.00000 0.00000 2.12573 A49 1.94786 -0.00000 0.00000 -0.00000 -0.00000 1.94786 A50 2.09933 0.00000 0.00000 0.00000 0.00000 2.09933 A51 2.23596 0.00000 0.00000 -0.00000 -0.00000 2.23596 A52 1.99805 0.00000 0.00000 0.00000 0.00000 1.99805 A53 2.09594 -0.00000 0.00000 0.00000 0.00000 2.09594 A54 2.18914 0.00000 0.00000 -0.00000 -0.00000 2.18914 A55 2.12346 0.00000 0.00000 -0.00000 -0.00000 2.12346 A56 2.08089 -0.00000 0.00000 0.00000 0.00000 2.08089 A57 2.07884 0.00000 0.00000 0.00000 0.00000 2.07884 A58 2.10604 -0.00000 0.00000 -0.00000 -0.00000 2.10604 A59 2.10773 0.00000 0.00000 -0.00000 -0.00000 2.10773 A60 2.06940 0.00000 0.00000 0.00000 0.00000 2.06940 A61 2.09001 0.00000 0.00000 -0.00000 -0.00000 2.09001 A62 2.09986 -0.00000 0.00000 0.00000 0.00000 2.09986 A63 2.09332 0.00000 0.00000 0.00000 0.00000 2.09332 A64 2.09530 0.00000 0.00000 0.00000 0.00000 2.09530 A65 2.09279 -0.00000 0.00000 -0.00000 -0.00000 2.09279 A66 2.09509 -0.00000 0.00000 -0.00000 -0.00000 2.09509 A67 2.08961 0.00000 0.00000 -0.00000 -0.00000 2.08961 A68 2.09299 0.00000 0.00000 0.00000 0.00000 2.09299 A69 2.10059 -0.00000 0.00000 0.00000 0.00000 2.10059 A70 2.10656 -0.00000 0.00000 -0.00000 -0.00000 2.10656 A71 2.07776 -0.00000 0.00000 0.00000 0.00000 2.07776 A72 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A73 3.14104 -0.00000 0.00000 -0.00000 -0.00000 3.14104 A74 3.14140 0.00000 0.00000 -0.00000 -0.00000 3.14140 D1 -0.00587 -0.00000 0.00000 -0.00000 -0.00000 -0.00587 D2 3.08322 -0.00000 0.00000 -0.00000 -0.00000 3.08322 D3 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D4 3.13368 0.00000 0.00000 -0.00000 -0.00000 3.13367 D5 -2.88767 -0.00000 0.00000 -0.00000 -0.00000 -2.88767 D6 -0.78937 0.00000 0.00000 -0.00000 -0.00000 -0.78937 D7 1.28275 -0.00000 0.00000 -0.00000 -0.00000 1.28275 D8 0.00254 -0.00000 0.00000 -0.00000 -0.00000 0.00254 D9 3.13691 0.00000 0.00000 -0.00000 -0.00000 3.13691 D10 -0.00479 -0.00000 0.00000 0.00000 0.00000 -0.00479 D11 3.13760 0.00000 0.00000 -0.00000 -0.00000 3.13760 D12 -0.00371 -0.00000 0.00000 -0.00000 -0.00000 -0.00371 D13 -3.11301 -0.00000 0.00000 -0.00000 -0.00000 -3.11301 D14 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D15 -3.13381 0.00000 0.00000 0.00000 0.00000 -3.13381 D16 0.00565 0.00000 0.00000 0.00000 0.00000 0.00565 D17 -3.13670 0.00000 0.00000 0.00000 0.00000 -3.13670 D18 3.11148 0.00000 0.00000 0.00000 0.00000 3.11148 D19 -0.03087 0.00000 0.00000 0.00000 0.00000 -0.03087 D20 1.78451 0.00000 0.00000 -0.00000 -0.00000 1.78451 D21 -0.33168 -0.00000 0.00000 -0.00000 -0.00000 -0.33169 D22 -2.40829 -0.00000 0.00000 -0.00000 -0.00000 -2.40829 D23 -1.31783 0.00000 0.00000 -0.00000 -0.00000 -1.31783 D24 2.84917 -0.00000 0.00000 -0.00000 -0.00000 2.84917 D25 0.77256 -0.00000 0.00000 -0.00000 -0.00000 0.77256 D26 0.01030 0.00000 0.00000 0.00000 0.00000 0.01030 D27 -3.08101 0.00000 0.00000 0.00000 0.00000 -3.08101 D28 -0.01048 0.00000 0.00000 -0.00000 -0.00000 -0.01049 D29 3.14124 -0.00000 0.00000 0.00000 0.00000 3.14124 D30 1.13830 0.00000 0.00000 -0.00000 -0.00000 1.13830 D31 -0.97254 -0.00000 0.00000 -0.00000 -0.00000 -0.97254 D32 -3.02177 -0.00000 0.00000 -0.00000 -0.00000 -3.02178 D33 -3.05331 0.00000 0.00000 -0.00000 -0.00000 -3.05331 D34 1.11904 -0.00000 0.00000 -0.00000 -0.00000 1.11904 D35 -0.93020 -0.00000 0.00000 -0.00000 -0.00000 -0.93020 D36 -0.96681 0.00000 0.00000 -0.00000 -0.00000 -0.96681 D37 -3.07764 -0.00000 0.00000 -0.00000 -0.00000 -3.07764 D38 1.15631 -0.00000 0.00000 -0.00000 -0.00000 1.15630 D39 -0.04753 0.00000 0.00000 -0.00000 -0.00000 -0.04753 D40 -3.13099 0.00000 0.00000 -0.00000 -0.00000 -3.13099 D41 1.99401 -0.00000 0.00000 -0.00000 -0.00000 1.99401 D42 -1.08944 -0.00000 0.00000 -0.00000 -0.00000 -1.08945 D43 -2.18343 0.00000 0.00000 -0.00000 -0.00000 -2.18343 D44 1.01629 0.00000 0.00000 -0.00000 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-3.11027 0.00000 0.00000 -0.00000 -0.00000 -3.11027 D64 0.09459 0.00000 0.00000 -0.00000 -0.00000 0.09458 D65 0.09164 0.00000 0.00000 -0.00000 -0.00000 0.09164 D66 -2.98669 0.00000 0.00000 -0.00000 -0.00000 -2.98669 D67 -0.04002 -0.00000 0.00000 0.00000 0.00000 -0.04002 D68 3.03529 0.00000 0.00000 0.00000 0.00000 3.03529 D69 3.05567 0.00000 0.00000 0.00000 0.00000 3.05567 D70 -0.04259 -0.00000 0.00000 0.00000 0.00000 -0.04259 D71 0.07943 0.00000 0.00000 -0.00000 -0.00000 0.07943 D72 -3.11919 0.00000 0.00000 -0.00000 -0.00000 -3.11919 D73 -3.07156 0.00000 0.00000 -0.00000 -0.00000 -3.07156 D74 0.01300 0.00000 0.00000 -0.00000 -0.00000 0.01300 D75 0.00590 -0.00000 0.00000 0.00000 0.00000 0.00590 D76 3.13674 -0.00000 0.00000 -0.00000 -0.00000 3.13673 D77 -3.12698 -0.00000 0.00000 0.00001 0.00001 -3.12697 D78 0.00386 0.00000 0.00000 0.00000 0.00000 0.00386 D79 -3.07756 0.00000 0.00000 0.00006 0.00006 -3.07750 D80 0.06394 0.00000 0.00000 0.00006 0.00006 0.06400 D81 0.07536 0.00000 0.00000 0.00006 0.00006 0.07542 D82 -3.06633 0.00000 0.00000 0.00006 0.00006 -3.06627 D83 -3.13895 -0.00000 0.00000 0.00000 0.00000 -3.13895 D84 0.00829 0.00000 0.00000 0.00001 0.00001 0.00830 D85 0.00274 -0.00000 0.00000 0.00000 0.00000 0.00274 D86 -3.13321 0.00000 0.00000 0.00001 0.00001 -3.13320 D87 3.13923 -0.00000 0.00000 -0.00000 -0.00000 3.13923 D88 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00124 D89 -0.00245 -0.00000 0.00000 -0.00000 -0.00000 -0.00245 D90 3.14026 0.00000 0.00000 -0.00000 -0.00000 3.14026 D91 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00102 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13505 0.00000 0.00000 -0.00001 -0.00001 3.13504 D94 -0.00463 -0.00000 0.00000 -0.00000 -0.00000 -0.00463 D95 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D96 3.14135 -0.00000 0.00000 0.00000 0.00000 3.14135 D97 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D98 -0.00215 -0.00000 0.00000 -0.00000 -0.00000 -0.00215 D99 0.00130 -0.00000 0.00000 0.00000 0.00000 0.00130 D100 -3.14099 -0.00000 0.00000 0.00000 0.00000 -3.14099 D101 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D102 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D103 0.00045 0.00000 0.00000 0.00000 0.00000 0.00045 D104 3.14091 -0.00000 0.00000 0.00000 0.00000 3.14092 D105 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14043 D106 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000239 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-5.394756D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188293 5.347830 7.722854 2 9 0 -0.344088 7.422929 1.453269 3 9 0 2.950022 10.166725 4.809994 4 8 0 2.719509 5.927455 5.037971 5 1 0 1.771447 5.742814 4.994539 6 7 0 5.179228 6.080563 1.628705 7 7 0 4.919265 8.144653 2.520677 8 7 0 4.750541 7.192471 3.465954 9 7 0 1.879729 7.719600 8.749509 10 7 0 -0.096599 9.160457 15.950385 11 6 0 5.173801 7.427102 1.441494 12 6 0 4.904911 5.972053 2.915328 13 6 0 4.413370 7.545197 4.822140 14 6 0 2.912821 7.320034 5.134173 15 6 0 2.012013 8.104095 4.118700 16 6 0 1.196085 7.402893 3.224920 17 6 0 0.435491 8.112380 2.306428 18 6 0 0.408458 9.509787 2.296054 19 6 0 1.248425 10.183517 3.158233 20 6 0 2.047299 9.496766 4.029115 21 6 0 2.560820 7.839703 6.471362 22 6 0 2.201586 7.117192 7.595871 23 6 0 1.753327 5.496162 9.349033 24 6 0 1.635886 6.839038 9.731222 25 6 0 1.266570 7.314692 11.074063 26 6 0 1.078642 6.427628 12.143063 27 6 0 0.727893 6.898032 13.398765 28 6 0 0.560143 8.274453 13.603999 29 6 0 0.748053 9.170781 12.542188 30 6 0 1.098210 8.689871 11.291050 31 6 0 0.198008 8.763480 14.898069 32 1 0 5.368857 7.893612 0.485297 33 1 0 4.809599 5.058625 3.484123 34 1 0 1.179771 6.320374 3.182969 35 1 0 -0.313645 10.013242 1.654307 36 1 0 2.573267 8.916985 6.600304 37 1 0 1.594783 4.613723 9.953838 38 1 0 1.209475 5.359464 12.007221 39 1 0 0.584764 6.206689 14.221931 40 1 0 0.618234 10.235433 12.703538 41 1 0 1.245032 9.375140 10.463864 42 1 0 4.669888 8.593154 4.962555 43 1 0 4.995818 6.929205 5.511925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072954 0.000000 3 F 5.682141 5.444922 0.000000 4 O 2.797633 4.946934 4.251649 0.000000 5 H 2.788095 4.454084 4.581930 0.966850 0.000000 6 N 6.827975 5.686804 5.637968 4.206751 4.801654 7 N 6.507156 5.418775 3.634235 4.011442 4.668788 8 N 5.299907 5.482632 3.727532 2.862970 3.648709 9 N 2.602792 7.633380 4.759592 4.206248 4.244904 10 N 9.351423 14.602966 11.593221 11.724484 11.627572 11 C 7.258933 5.517903 4.878270 4.605121 5.199708 12 C 5.557156 5.638674 5.000662 3.046898 3.767528 13 C 4.265388 5.830750 3.002323 2.352199 3.202822 14 C 3.334036 4.916004 2.865331 1.409220 1.951885 15 C 4.540705 3.622115 2.369006 2.466450 2.529944 16 C 5.043726 2.347612 3.636965 2.790142 2.493683 17 C 6.328722 1.345721 4.100126 4.177555 3.824338 18 C 7.066813 2.373096 3.634695 5.068744 4.830077 19 C 6.715876 3.614394 2.371503 4.879710 4.833779 20 C 5.556731 4.080994 1.368768 3.769568 3.885910 21 C 2.813262 5.813212 2.885593 2.395096 2.683479 22 C 1.773963 6.656236 4.197727 2.868200 2.973359 23 C 1.689869 8.393728 6.621866 4.439006 4.361512 24 C 2.561718 8.531455 6.084318 4.902226 4.863769 25 C 3.993585 9.755286 7.085666 6.361592 6.299707 26 C 4.683539 10.829888 8.441375 7.309237 7.214592 27 C 6.062332 12.004980 9.454586 8.649360 8.547196 28 C 6.767855 12.214047 9.307348 9.140464 9.055344 29 C 6.317850 11.278824 8.101074 8.409463 8.352563 30 C 5.008946 10.023338 6.900318 7.025706 6.984586 31 C 8.192168 13.522337 10.550447 10.565156 10.472824 32 H 8.305374 5.813454 5.451680 5.622425 6.156343 33 H 4.992166 6.022856 5.595412 2.745503 3.461190 34 H 4.751159 2.555315 4.536013 2.442583 1.991342 35 H 8.053137 2.598281 4.542404 6.110881 5.808728 36 H 3.761275 6.102059 2.215627 3.376323 3.646472 37 H 2.422490 9.160269 7.689709 5.211204 5.089274 38 H 4.394772 10.865419 8.828325 7.153548 7.045600 39 H 6.748848 12.860044 10.481454 9.432933 9.314943 40 H 7.152689 11.636357 8.231038 9.040738 8.996788 41 H 4.962067 9.355599 5.958174 6.595523 6.586685 42 H 4.930487 6.230928 2.336095 3.303880 4.065271 43 H 3.907832 6.725403 3.893523 2.531742 3.474447 6 7 8 9 10 6 N 0.000000 7 N 2.263551 0.000000 8 N 2.189885 1.352283 0.000000 9 N 8.017417 6.943903 6.036172 0.000000 10 N 15.570183 14.371771 13.536201 7.604904 0.000000 11 C 1.359502 1.320721 2.081500 8.021443 15.533498 12 C 1.320008 2.208199 1.347753 6.800244 14.321094 13 C 3.595791 2.431462 1.441298 4.676963 12.115557 14 C 4.354446 3.396495 2.485245 3.781214 11.376915 15 C 4.508437 3.317746 2.959168 4.648626 12.064448 16 C 4.490199 3.861118 3.568828 5.575729 12.911139 17 C 5.204866 4.489006 4.561841 6.614634 13.694493 18 C 5.913136 4.718201 5.058884 6.856857 13.668133 19 C 5.884293 4.247177 4.615828 6.142621 12.903290 20 C 5.219329 3.514510 3.596449 5.046634 12.117181 21 C 5.779442 4.611200 3.774422 2.380812 9.932681 22 C 6.748927 5.847995 4.853767 1.340659 8.902499 23 C 8.466509 7.978980 6.816992 2.306314 7.773489 24 C 8.875885 8.029768 7.005681 1.341122 6.860647 25 C 10.297900 9.337635 8.368770 2.437923 5.389211 26 C 11.291013 10.501851 9.453044 3.718487 4.831692 27 C 12.610192 11.724098 10.720500 4.859762 3.508435 28 C 13.021396 11.910450 11.023161 5.061151 2.592651 29 C 12.177392 10.903332 10.114922 4.215571 3.511317 30 C 10.808520 9.582128 8.764351 2.830482 4.833055 31 C 14.425207 13.261714 12.405115 6.459309 1.162649 32 H 2.151857 2.099506 3.123817 8.972262 16.451293 33 H 2.150246 3.234783 2.134740 6.587048 14.010834 34 H 4.297546 4.213127 3.686602 5.782226 13.141617 35 H 6.755611 5.623661 6.073286 7.772616 14.323135 36 H 6.289127 4.769021 4.187913 2.556131 9.726843 37 H 9.181922 8.875333 7.661683 3.343363 7.713114 38 H 11.135192 10.560035 9.426149 4.078256 5.630446 39 H 13.405758 12.627864 11.576550 5.823508 3.489492 40 H 12.677442 11.249929 10.567333 4.853363 3.494077 41 H 10.217248 8.837890 8.125477 2.466307 5.652254 42 H 4.205603 2.495218 2.051398 4.784256 11.990564 43 H 3.979099 3.229666 2.077370 4.562530 11.826776 11 12 13 14 15 11 C 0.000000 12 C 2.088457 0.000000 13 C 3.467127 2.520382 0.000000 14 C 4.331210 3.272423 1.549100 0.000000 15 C 4.197935 3.789798 2.563925 1.567608 0.000000 16 C 4.359291 3.987297 3.594758 2.568909 1.398665 17 C 4.865110 4.992742 4.740677 3.842020 2.402044 18 C 5.270326 5.754750 5.126406 4.372845 2.805244 19 C 5.094467 5.582591 4.443669 3.856694 2.414448 20 C 4.555690 4.672266 3.167934 2.590067 1.395995 21 C 5.683087 4.650619 2.497721 1.477170 2.430249 22 C 6.841525 5.525106 3.573340 2.570400 3.619480 23 C 8.829346 7.179939 5.636234 4.736663 5.850182 24 C 9.032289 7.608850 5.684379 4.795287 5.765609 25 C 10.395454 9.033558 7.003001 6.163802 7.039597 26 C 11.501863 9.999949 8.121902 7.299666 8.250584 27 C 12.768021 11.322870 9.357354 8.558941 9.445802 28 C 13.035735 11.765447 9.617704 8.842169 9.597283 29 C 12.076965 10.963018 8.699208 7.936634 8.584321 30 C 10.734001 9.593239 7.358489 6.563261 7.254018 31 C 14.409158 13.173196 10.989897 10.236572 10.950809 32 H 1.081662 3.132520 4.454498 5.288966 4.951194 33 H 3.148755 1.080261 2.851372 3.381480 4.183786 34 H 4.495538 3.750950 3.826649 2.794635 2.179423 35 H 6.070047 6.719725 6.202506 5.456457 3.889313 36 H 5.966226 5.261961 2.903386 2.194331 2.670984 37 H 9.653211 7.895736 6.547694 5.682474 6.812167 38 H 11.472819 9.833312 8.165033 7.347380 8.390818 39 H 13.634084 12.106114 10.237475 9.447048 10.378462 40 H 12.468904 11.504828 9.151878 8.429707 8.954589 41 H 10.031612 9.052962 6.724292 5.950679 6.516511 42 H 3.743191 3.334149 1.087995 2.176597 2.831179 43 H 4.104630 2.768885 1.092930 2.152747 3.496361 16 17 18 19 20 16 C 0.000000 17 C 1.387625 0.000000 18 C 2.433546 1.397706 0.000000 19 C 2.781916 2.382444 1.379424 0.000000 20 C 2.399083 2.735342 2.385260 1.366844 0.000000 21 C 3.548617 4.683806 4.985482 4.265286 2.995685 22 C 4.494204 5.664600 6.085053 5.477545 4.290446 23 C 6.438238 7.627554 8.225714 7.781532 6.662792 24 C 6.545481 7.628231 7.995073 7.385110 6.304507 25 C 7.849955 8.842987 9.088907 8.419671 7.416352 26 C 8.972079 10.000571 10.339847 9.739749 8.728921 27 C 10.197118 11.162440 11.410236 10.767259 9.812472 28 C 10.435004 11.299420 11.376233 10.641066 9.766478 29 C 9.494084 10.295080 10.257364 9.451699 8.617814 30 C 8.168742 9.027520 9.058586 8.270203 7.368009 31 C 11.794480 12.610700 12.625848 11.871969 11.049514 32 H 5.015812 5.263315 5.522356 5.419060 5.114831 33 H 4.315120 5.463077 6.371373 6.249215 5.255893 34 H 1.083455 2.129217 3.399102 3.863833 3.399712 35 H 3.400005 2.144701 1.089376 2.175051 3.388291 36 H 3.947444 4.863624 4.854315 3.899636 2.687713 37 H 7.294983 8.489254 9.166268 8.793340 7.690984 38 H 9.016905 10.113504 10.591202 10.078571 9.026040 39 H 11.078757 12.067856 12.376109 11.775442 10.810047 40 H 9.909662 10.613229 10.434860 9.566226 8.822328 41 H 7.502963 8.294195 8.211644 7.350219 6.485709 42 H 4.062438 5.021581 5.109817 4.182253 2.926739 43 H 4.460128 5.698394 6.168071 5.493029 4.181490 21 22 23 24 25 21 C 0.000000 22 C 1.384049 0.000000 23 C 3.798056 2.429456 0.000000 24 C 3.533203 2.226457 1.401135 0.000000 25 C 4.809946 3.607087 2.553373 1.471687 0.000000 26 C 6.029843 4.734285 3.021495 2.509334 1.401771 27 C 7.227398 5.991109 4.406482 3.778731 2.422399 28 C 7.420662 6.334918 5.219897 4.268025 2.796562 29 C 6.474012 5.549418 4.970879 3.758564 2.422668 30 C 5.107975 4.164745 3.794784 2.479463 1.402336 31 C 8.800321 7.748980 6.624665 5.698007 4.226563 32 H 6.612182 7.822704 9.868417 10.026681 11.370395 33 H 4.659935 5.286388 6.627926 7.229700 8.674680 34 H 3.876749 4.599210 6.247291 6.584578 7.953965 35 H 6.015882 7.072176 9.158886 8.894537 9.925273 36 H 1.085042 2.090109 4.464286 3.872879 4.928420 37 H 4.844360 3.492217 1.081491 2.236800 2.942424 38 H 6.214777 4.851175 2.716693 2.747933 2.167247 39 H 8.163508 6.880974 5.061178 4.655233 3.406113 40 H 6.953645 6.190209 5.916235 4.626638 3.406796 41 H 4.475370 3.773421 4.067885 2.668585 2.149013 42 H 2.700436 3.899402 6.110555 5.917962 7.111088 43 H 2.771054 3.490831 5.224056 5.394417 6.707702 26 27 28 29 30 26 C 0.000000 27 C 1.386035 0.000000 28 C 2.411211 1.401712 0.000000 29 C 2.791681 2.428892 1.402197 0.000000 30 C 2.417447 2.791108 2.410772 1.385363 0.000000 31 C 3.717766 2.451242 1.430002 2.453287 3.718383 32 H 12.508340 13.758176 13.977450 12.975038 11.646320 33 H 9.527405 10.878597 11.437277 10.744976 9.375951 34 H 8.961306 10.242088 10.620745 9.793170 8.447612 35 H 11.171799 12.195148 12.107106 10.971914 9.829113 36 H 6.257234 7.328073 7.315549 6.221078 4.922446 37 H 2.889525 4.223397 5.272105 5.308793 4.318529 38 H 1.084686 2.129673 3.386516 3.876240 3.408356 39 H 2.148121 1.084455 2.158262 3.410871 3.875549 40 H 3.876273 3.410808 2.158622 1.084606 2.148084 41 H 3.396355 3.875196 3.397210 2.146668 1.084154 42 H 8.315422 9.464798 9.574243 8.553671 7.267468 43 H 7.718020 8.967631 9.325586 8.514268 7.189546 31 32 33 34 35 31 C 0.000000 32 H 15.336961 0.000000 33 H 12.855772 4.164478 0.000000 34 H 12.007339 5.225032 3.854654 0.000000 35 H 13.312435 6.176589 7.358267 4.266659 0.000000 36 H 8.632400 6.801171 5.440469 4.512471 5.830859 37 H 6.604308 10.707688 7.238107 6.994967 10.083607 38 H 4.579017 12.509080 9.257137 8.876466 11.452526 39 H 2.672812 14.643373 11.596025 11.055571 13.162148 40 H 2.675669 13.316830 11.373851 10.309425 11.090684 41 H 4.597017 10.898287 8.947358 7.896030 8.969110 42 H 10.896842 4.585167 3.833820 4.529170 6.147907 43 H 10.699684 5.131884 2.765091 4.511865 7.251407 36 37 38 39 40 36 H 0.000000 37 H 5.542715 0.000000 38 H 6.614426 2.218326 0.000000 39 H 8.330009 4.666293 2.452141 0.000000 40 H 6.542930 6.333886 4.960796 4.305510 0.000000 41 H 4.111108 4.801411 4.302194 4.959648 2.479742 42 H 2.680095 7.085552 8.488729 10.398053 8.890208 43 H 3.317317 6.054675 7.680452 9.789976 9.045091 41 42 43 41 H 0.000000 42 H 6.527292 0.000000 43 H 6.676278 1.782348 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): 0.3150514 0.0583377 0.0552082 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 2801.3842325430 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-83015.chk" B after Tr= -0.000055 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= 37192323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1269. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 3402 2701. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 253. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 1716 222. Error on total polarization charges = 0.00821 SCF Done: E(RAPF) = -1753.54017657 A.U. after 5 cycles NFock= 5 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 0.000000468 0.000000031 0.000000061 2 9 -0.000001121 -0.000000455 0.000000522 3 9 -0.000000731 0.000000062 -0.000000207 4 8 -0.000000199 0.000000033 -0.000000081 5 1 -0.000000166 -0.000000102 0.000000123 6 7 -0.000000914 0.000000251 -0.000000604 7 7 -0.000000986 0.000000244 -0.000000564 8 7 -0.000000666 0.000000261 -0.000000562 9 7 0.000000367 0.000000007 0.000000044 10 7 0.000001688 -0.000000058 0.000000429 11 6 -0.000001121 0.000000210 -0.000000607 12 6 -0.000000628 0.000000240 -0.000000527 13 6 -0.000000438 0.000000225 -0.000000488 14 6 -0.000000310 0.000000060 -0.000000170 15 6 -0.000000643 -0.000000129 0.000000030 16 6 -0.000000722 -0.000000211 0.000000221 17 6 -0.000001018 -0.000000326 0.000000349 18 6 -0.000001204 -0.000000325 0.000000314 19 6 -0.000001118 -0.000000173 0.000000110 20 6 -0.000000851 -0.000000112 -0.000000023 21 6 -0.000000133 0.000000075 -0.000000100 22 6 0.000000166 -0.000000008 0.000000019 23 6 0.000000761 0.000000019 0.000000120 24 6 0.000000713 -0.000000012 0.000000143 25 6 0.000000884 -0.000000010 0.000000190 26 6 0.000001227 -0.000000011 0.000000253 27 6 0.000001419 -0.000000049 0.000000304 28 6 0.000001306 -0.000000036 0.000000326 29 6 0.000001003 -0.000000023 0.000000242 30 6 0.000000788 -0.000000017 0.000000190 31 6 0.000001511 -0.000000038 0.000000408 32 1 -0.000001379 0.000000241 -0.000000668 33 1 -0.000000396 0.000000241 -0.000000491 34 1 -0.000000619 -0.000000214 0.000000238 35 1 -0.000001393 -0.000000440 0.000000463 36 1 -0.000000227 0.000000041 -0.000000112 37 1 0.000000996 0.000000015 0.000000186 38 1 0.000001326 0.000000011 0.000000253 39 1 0.000001685 -0.000000018 0.000000361 40 1 0.000000887 -0.000000042 0.000000260 41 1 0.000000530 -0.000000028 0.000000158 42 1 -0.000000533 0.000000256 -0.000000546 43 1 -0.000000207 0.000000317 -0.000000568 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001688 RMS 0.000000583 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 0.000000019 Search for a local minimum. Step number 104 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 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 104 DE= -8.19D-12 DEPred=-5.39D-12 R= 1.52D+00 Trust test= 1.52D+00 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 Eigenvalues --- 0.00066 0.00331 0.00490 0.00540 0.00819 Eigenvalues --- 0.01193 0.01502 0.01531 0.01707 0.01787 Eigenvalues --- 0.01819 0.01871 0.01930 0.02027 0.02064 Eigenvalues --- 0.02064 0.02103 0.02127 0.02133 0.02169 Eigenvalues --- 0.02172 0.02180 0.02201 0.02208 0.02256 Eigenvalues --- 0.02300 0.02347 0.02463 0.02481 0.02495 Eigenvalues --- 0.02529 0.03991 0.04592 0.04877 0.05495 Eigenvalues --- 0.05813 0.06301 0.06525 0.07169 0.07353 Eigenvalues --- 0.07716 0.08346 0.09462 0.11781 0.12679 Eigenvalues --- 0.14946 0.15704 0.15865 0.15930 0.15962 Eigenvalues --- 0.15995 0.16004 0.16006 0.16030 0.16070 Eigenvalues --- 0.16178 0.16668 0.18774 0.20819 0.22033 Eigenvalues --- 0.22675 0.22929 0.23019 0.23387 0.23724 Eigenvalues --- 0.23912 0.24269 0.24434 0.24746 0.24975 Eigenvalues --- 0.25031 0.25146 0.25475 0.25829 0.26034 Eigenvalues --- 0.27369 0.28303 0.31707 0.33311 0.34351 Eigenvalues --- 0.34506 0.34567 0.34972 0.35217 0.35328 Eigenvalues --- 0.35357 0.35388 0.35444 0.35541 0.35747 Eigenvalues --- 0.35836 0.35940 0.36288 0.37035 0.39798 Eigenvalues --- 0.40340 0.40713 0.41390 0.41745 0.42379 Eigenvalues --- 0.43126 0.44054 0.44822 0.45567 0.45729 Eigenvalues --- 0.46162 0.46519 0.46808 0.47110 0.48499 Eigenvalues --- 0.49419 0.49992 0.51553 0.51852 0.52195 Eigenvalues --- 0.53245 0.54206 0.54518 0.56019 0.57022 Eigenvalues --- 0.59919 0.66694 1.26356 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-1.05559952D-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: 0.35219 0.64781 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002528 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35230 -0.00000 -0.00000 0.00000 -0.00000 3.35230 R2 3.19339 -0.00000 0.00000 -0.00000 0.00000 3.19339 R3 2.54305 0.00000 0.00000 -0.00000 -0.00000 2.54304 R4 2.58660 0.00000 -0.00000 0.00000 -0.00000 2.58660 R5 1.82708 -0.00000 -0.00000 -0.00000 -0.00000 1.82708 R6 2.66304 -0.00000 -0.00000 0.00000 -0.00000 2.66304 R7 2.56909 -0.00000 -0.00000 0.00000 -0.00000 2.56909 R8 2.49445 -0.00000 0.00000 -0.00000 0.00000 2.49445 R9 2.55544 -0.00000 -0.00000 -0.00000 -0.00000 2.55544 R10 2.49580 0.00000 0.00000 -0.00000 0.00000 2.49580 R11 2.54688 0.00000 -0.00000 0.00000 -0.00000 2.54688 R12 2.72366 -0.00000 0.00000 -0.00000 0.00000 2.72366 R13 2.53348 -0.00000 -0.00000 -0.00000 -0.00000 2.53348 R14 2.53435 0.00000 0.00000 0.00000 0.00000 2.53435 R15 2.19709 -0.00000 0.00000 0.00000 0.00000 2.19709 R16 2.04404 -0.00000 -0.00000 -0.00000 -0.00000 2.04404 R17 2.04140 0.00000 -0.00000 0.00000 -0.00000 2.04140 R18 2.92738 -0.00000 -0.00000 -0.00000 -0.00000 2.92738 R19 2.05601 -0.00000 -0.00000 -0.00000 -0.00000 2.05601 R20 2.06534 0.00000 0.00000 -0.00000 0.00000 2.06534 R21 2.96235 -0.00000 0.00000 -0.00000 0.00000 2.96235 R22 2.79145 0.00000 -0.00000 0.00000 -0.00000 2.79145 R23 2.64309 -0.00000 0.00000 -0.00000 0.00000 2.64309 R24 2.63805 0.00000 -0.00000 0.00000 0.00000 2.63805 R25 2.62223 -0.00000 -0.00000 -0.00000 -0.00000 2.62223 R26 2.04743 0.00000 0.00000 -0.00000 0.00000 2.04743 R27 2.64128 0.00000 0.00000 -0.00000 0.00000 2.64128 R28 2.60673 0.00000 0.00000 -0.00000 -0.00000 2.60673 R29 2.05862 -0.00000 0.00000 -0.00000 0.00000 2.05862 R30 2.58296 0.00000 0.00000 -0.00000 0.00000 2.58296 R31 2.61547 0.00000 0.00000 0.00000 0.00000 2.61547 R32 2.05043 -0.00000 -0.00000 0.00000 0.00000 2.05043 R33 2.64776 -0.00000 0.00000 0.00000 0.00000 2.64776 R34 2.04372 -0.00000 -0.00000 0.00000 -0.00000 2.04372 R35 2.78109 0.00000 0.00000 0.00000 0.00000 2.78109 R36 2.64896 0.00000 0.00000 0.00000 0.00000 2.64896 R37 2.65003 0.00000 0.00000 0.00000 0.00000 2.65003 R38 2.61923 0.00000 -0.00000 0.00000 -0.00000 2.61923 R39 2.04976 -0.00000 -0.00000 -0.00000 -0.00000 2.04976 R40 2.64885 0.00000 0.00000 -0.00000 -0.00000 2.64885 R41 2.04932 0.00000 0.00000 -0.00000 -0.00000 2.04932 R42 2.64977 0.00000 -0.00000 -0.00000 -0.00000 2.64977 R43 2.70231 0.00000 0.00000 -0.00000 -0.00000 2.70231 R44 2.61796 0.00000 -0.00000 0.00000 -0.00000 2.61796 R45 2.04961 0.00000 0.00000 -0.00000 -0.00000 2.04961 R46 2.04875 -0.00000 -0.00000 0.00000 -0.00000 2.04875 A1 1.55406 -0.00000 0.00000 0.00000 0.00000 1.55406 A2 1.90318 0.00000 0.00000 0.00000 0.00000 1.90318 A3 1.78730 -0.00000 -0.00000 -0.00000 -0.00000 1.78730 A4 1.78511 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0.00000 2.10773 A60 2.06940 -0.00000 -0.00000 0.00000 -0.00000 2.06940 A61 2.09001 -0.00000 0.00000 0.00000 0.00000 2.09001 A62 2.09986 0.00000 -0.00000 -0.00000 -0.00000 2.09985 A63 2.09332 0.00000 -0.00000 0.00000 0.00000 2.09332 A64 2.09530 -0.00000 -0.00000 0.00000 -0.00000 2.09530 A65 2.09279 0.00000 0.00000 -0.00000 0.00000 2.09279 A66 2.09509 0.00000 0.00000 0.00000 0.00000 2.09509 A67 2.08961 0.00000 0.00000 0.00000 0.00000 2.08961 A68 2.09299 0.00000 -0.00000 0.00000 -0.00000 2.09299 A69 2.10059 -0.00000 -0.00000 -0.00000 -0.00000 2.10059 A70 2.10656 0.00000 0.00000 -0.00000 0.00000 2.10656 A71 2.07776 0.00000 -0.00000 -0.00000 -0.00000 2.07776 A72 2.09887 -0.00000 -0.00000 0.00000 -0.00000 2.09887 A73 3.14104 0.00000 0.00000 -0.00000 -0.00000 3.14103 A74 3.14140 -0.00000 0.00000 0.00000 0.00000 3.14140 D1 -0.00587 0.00000 0.00000 -0.00000 0.00000 -0.00587 D2 3.08322 0.00000 0.00000 -0.00000 0.00000 3.08322 D3 0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00002 D4 3.13367 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0.00000 0.00000 0.00000 0.00000 -0.00102 D96 3.14135 0.00000 -0.00000 -0.00000 -0.00000 3.14135 D97 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D98 -0.00215 0.00000 0.00000 0.00000 0.00000 -0.00215 D99 0.00130 0.00000 -0.00000 -0.00000 -0.00000 0.00130 D100 -3.14099 0.00000 -0.00000 -0.00000 -0.00000 -3.14099 D101 -3.14107 0.00000 0.00000 -0.00000 0.00000 -3.14107 D102 -0.00018 0.00000 0.00000 -0.00000 0.00000 -0.00018 D103 0.00045 -0.00000 -0.00000 0.00000 -0.00000 0.00045 D104 3.14092 -0.00000 -0.00000 -0.00000 -0.00000 3.14091 D105 -3.14043 -0.00000 -0.00000 0.00000 -0.00000 -3.14043 D106 0.00003 0.00000 -0.00000 -0.00000 -0.00000 0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000156 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.053687D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188306 5.347829 7.722857 2 9 0 -0.344095 7.422910 1.453281 3 9 0 2.950014 10.166724 4.809992 4 8 0 2.719522 5.927454 5.037974 5 1 0 1.771461 5.742808 4.994542 6 7 0 5.179230 6.080575 1.628699 7 7 0 4.919259 8.144663 2.520672 8 7 0 4.750543 7.192480 3.465950 9 7 0 1.879733 7.719599 8.749509 10 7 0 -0.096606 9.160462 15.950380 11 6 0 5.173795 7.427113 1.441488 12 6 0 4.904918 5.972064 2.915322 13 6 0 4.413374 7.545205 4.822136 14 6 0 2.912827 7.320034 5.134174 15 6 0 2.012012 8.104090 4.118703 16 6 0 1.196085 7.402883 3.224927 17 6 0 0.435484 8.112366 2.306437 18 6 0 0.408444 9.509772 2.296062 19 6 0 1.248411 10.183508 3.158237 20 6 0 2.047291 9.496761 4.029116 21 6 0 2.560826 7.839703 6.471362 22 6 0 2.201594 7.117191 7.595872 23 6 0 1.753337 5.496161 9.349035 24 6 0 1.635890 6.839037 9.731222 25 6 0 1.266571 7.314691 11.074062 26 6 0 1.078597 6.427625 12.143052 27 6 0 0.727846 6.898031 13.398753 28 6 0 0.560139 8.274455 13.603996 29 6 0 0.748093 9.170786 12.542195 30 6 0 1.098253 8.689874 11.291058 31 6 0 0.198002 8.763484 14.898065 32 1 0 5.368846 7.893625 0.485290 33 1 0 4.809612 5.058635 3.484119 34 1 0 1.179775 6.320363 3.182977 35 1 0 -0.313665 10.013223 1.654318 36 1 0 2.573270 8.916985 6.600304 37 1 0 1.594798 4.613722 9.953841 38 1 0 1.209394 5.359458 12.007203 39 1 0 0.584682 6.206685 14.221911 40 1 0 0.618308 10.235441 12.703552 41 1 0 1.245108 9.375146 10.463879 42 1 0 4.669888 8.593163 4.962551 43 1 0 4.995827 6.929216 5.511920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072948 0.000000 3 F 5.682142 5.444922 0.000000 4 O 2.797633 4.946934 4.251649 0.000000 5 H 2.788094 4.454082 4.581930 0.966850 0.000000 6 N 6.827979 5.686805 5.637965 4.206752 4.801653 7 N 6.507159 5.418777 3.634232 4.011442 4.668788 8 N 5.299911 5.482634 3.727530 2.862970 3.648709 9 N 2.602791 7.633372 4.759593 4.206248 4.244903 10 N 9.351424 14.602952 11.593219 11.724485 11.627572 11 C 7.258937 5.517904 4.878267 4.605122 5.199707 12 C 5.557160 5.638674 5.000660 3.046899 3.767527 13 C 4.265392 5.830751 3.002322 2.352199 3.202821 14 C 3.334036 4.916004 2.865331 1.409220 1.951885 15 C 4.540702 3.622115 2.369006 2.466450 2.529944 16 C 5.043721 2.347612 3.636965 2.790142 2.493682 17 C 6.328716 1.345721 4.100126 4.177554 3.824337 18 C 7.066808 2.373096 3.634695 5.068744 4.830076 19 C 6.715872 3.614394 2.371503 4.879710 4.833779 20 C 5.556729 4.080994 1.368768 3.769568 3.885910 21 C 2.813262 5.813211 2.885594 2.395096 2.683480 22 C 1.773963 6.656231 4.197727 2.868200 2.973359 23 C 1.689869 8.393718 6.621867 4.439006 4.361510 24 C 2.561718 8.531445 6.084319 4.902227 4.863768 25 C 3.993585 9.755274 7.085665 6.361593 6.299706 26 C 4.683539 10.829859 8.441377 7.309237 7.214585 27 C 6.062332 12.004951 9.454587 8.649360 8.547189 28 C 6.767856 12.214034 9.307347 9.140465 9.055343 29 C 6.317851 11.278828 8.101069 8.409463 8.352567 30 C 5.008947 10.023344 6.900314 7.025706 6.984592 31 C 8.192169 13.522323 10.550445 10.565157 10.472823 32 H 8.305376 5.813456 5.451676 5.622426 6.156342 33 H 4.992172 6.022856 5.595411 2.745503 3.461190 34 H 4.751154 2.555315 4.536013 2.442583 1.991340 35 H 8.053131 2.598281 4.542404 6.110880 5.808726 36 H 3.761275 6.102058 2.215627 3.376323 3.646473 37 H 2.422490 9.160259 7.689709 5.211204 5.089272 38 H 4.394773 10.865377 8.828331 7.153549 7.045586 39 H 6.748849 12.860005 10.481457 9.432933 9.314932 40 H 7.152690 11.636372 8.231031 9.040738 8.996797 41 H 4.962067 9.355622 5.958167 6.595524 6.586697 42 H 4.930490 6.230930 2.336094 3.303880 4.065271 43 H 3.907838 6.725403 3.893523 2.531742 3.474447 6 7 8 9 10 6 N 0.000000 7 N 2.263551 0.000000 8 N 2.189885 1.352282 0.000000 9 N 8.017419 6.943904 6.036174 0.000000 10 N 15.570186 14.371772 13.536204 7.604903 0.000000 11 C 1.359502 1.320721 2.081500 8.021444 15.533499 12 C 1.320008 2.208199 1.347753 6.800246 14.321098 13 C 3.595791 2.431462 1.441298 4.676965 12.115560 14 C 4.354445 3.396495 2.485245 3.781214 11.376914 15 C 4.508437 3.317745 2.959168 4.648623 12.064443 16 C 4.490199 3.861119 3.568829 5.575723 12.911131 17 C 5.204866 4.489007 4.561842 6.614627 13.694481 18 C 5.913135 4.718202 5.058884 6.856850 13.668120 19 C 5.884291 4.247176 4.615828 6.142616 12.903280 20 C 5.219327 3.514509 3.596448 5.046631 12.117175 21 C 5.779443 4.611200 3.774422 2.380812 9.932680 22 C 6.748929 5.847996 4.853769 1.340659 8.902499 23 C 8.466514 7.978983 6.816996 2.306314 7.773490 24 C 8.875889 8.029770 7.005685 1.341122 6.860647 25 C 10.297904 9.337637 8.368774 2.437923 5.389211 26 C 11.291025 10.501862 9.453058 3.718488 4.831692 27 C 12.610203 11.724108 10.720512 4.859763 3.508435 28 C 13.021400 11.910452 11.023164 5.061150 2.592651 29 C 12.177388 10.903324 10.114916 4.215569 3.511317 30 C 10.808515 9.582120 8.764345 2.830481 4.833055 31 C 14.425211 13.261715 12.405118 6.459308 1.162649 32 H 2.151857 2.099506 3.123817 8.972263 16.451293 33 H 2.150246 3.234783 2.134740 6.587052 14.010840 34 H 4.297548 4.213129 3.686604 5.782221 13.141610 35 H 6.755611 5.623662 6.073286 7.772608 14.323118 36 H 6.289126 4.769019 4.187912 2.556131 9.726842 37 H 9.181927 8.875336 7.661687 3.343363 7.713117 38 H 11.135212 10.560054 9.426172 4.078258 5.630445 39 H 13.405773 12.627879 11.576567 5.823509 3.489492 40 H 12.677432 11.249915 10.567321 4.853361 3.494077 41 H 10.217237 8.837874 8.125462 2.466304 5.652254 42 H 4.205603 2.495218 2.051398 4.784258 11.990567 43 H 3.979099 3.229666 2.077370 4.562535 11.826783 11 12 13 14 15 11 C 0.000000 12 C 2.088457 0.000000 13 C 3.467127 2.520382 0.000000 14 C 4.331209 3.272423 1.549100 0.000000 15 C 4.197934 3.789797 2.563925 1.567608 0.000000 16 C 4.359292 3.987297 3.594758 2.568909 1.398665 17 C 4.865111 4.992742 4.740678 3.842020 2.402044 18 C 5.270326 5.754749 5.126407 4.372845 2.805244 19 C 5.094466 5.582590 4.443670 3.856694 2.414448 20 C 4.555688 4.672265 3.167934 2.590067 1.395995 21 C 5.683087 4.650619 2.497721 1.477170 2.430248 22 C 6.841526 5.525108 3.573343 2.570400 3.619477 23 C 8.829350 7.179944 5.636239 4.736664 5.850178 24 C 9.032292 7.608855 5.684384 4.795287 5.765605 25 C 10.395457 9.033562 7.003006 6.163802 7.039592 26 C 11.501874 9.999963 8.121917 7.299669 8.250575 27 C 12.768030 11.322882 9.357367 8.558943 9.445793 28 C 13.035736 11.765452 9.617707 8.842169 9.597278 29 C 12.076959 10.963015 8.699202 7.936632 8.584320 30 C 10.733995 9.593234 7.358482 6.563259 7.254018 31 C 14.409160 13.173200 10.989901 10.236571 10.950803 32 H 1.081662 3.132520 4.454498 5.288966 4.951194 33 H 3.148755 1.080261 2.851372 3.381479 4.183785 34 H 4.495540 3.750952 3.826650 2.794635 2.179423 35 H 6.070048 6.719725 6.202507 5.456457 3.889313 36 H 5.966224 5.261961 2.903385 2.194330 2.670983 37 H 9.653214 7.895741 6.547699 5.682474 6.812163 38 H 11.472838 9.833335 8.165057 7.347385 8.390807 39 H 13.634098 12.106132 10.237494 9.447051 10.378451 40 H 12.468892 11.504819 9.151864 8.429703 8.954591 41 H 10.031598 9.052949 6.724274 5.950675 6.516517 42 H 3.743191 3.334149 1.087995 2.176597 2.831179 43 H 4.104631 2.768885 1.092930 2.152747 3.496361 16 17 18 19 20 16 C 0.000000 17 C 1.387625 0.000000 18 C 2.433546 1.397706 0.000000 19 C 2.781916 2.382444 1.379424 0.000000 20 C 2.399083 2.735342 2.385260 1.366844 0.000000 21 C 3.548616 4.683805 4.985480 4.265285 2.995685 22 C 4.494200 5.664595 6.085049 5.477541 4.290444 23 C 6.438231 7.627545 8.225706 7.781526 6.662788 24 C 6.545474 7.628222 7.995065 7.385104 6.304503 25 C 7.849947 8.842977 9.088897 8.419663 7.416348 26 C 8.972062 10.000547 10.339824 9.739733 8.728913 27 C 10.197101 11.162417 11.410213 10.767243 9.812463 28 C 10.434996 11.299409 11.376221 10.641056 9.766472 29 C 9.494086 10.295082 10.257364 9.451698 8.617812 30 C 8.168745 9.027524 9.058589 8.270204 7.368008 31 C 11.794472 12.610688 12.625835 11.871958 11.049508 32 H 5.015813 5.263316 5.522356 5.419059 5.114829 33 H 4.315120 5.463077 6.371372 6.249214 5.255892 34 H 1.083455 2.129217 3.399102 3.863833 3.399712 35 H 3.400005 2.144701 1.089376 2.175051 3.388291 36 H 3.947444 4.863623 4.854314 3.899635 2.687713 37 H 7.294976 8.489246 9.166260 8.793334 7.690981 38 H 9.016881 10.113471 10.591170 10.078550 9.026030 39 H 11.078735 12.067825 12.376079 11.775421 10.810037 40 H 9.909669 10.613240 10.434869 9.566231 8.822328 41 H 7.502977 8.294213 8.211661 7.350229 6.485712 42 H 4.062439 5.021582 5.109818 4.182254 2.926739 43 H 4.460128 5.698394 6.168071 5.493029 4.181491 21 22 23 24 25 21 C 0.000000 22 C 1.384049 0.000000 23 C 3.798056 2.429456 0.000000 24 C 3.533203 2.226457 1.401135 0.000000 25 C 4.809946 3.607087 2.553373 1.471687 0.000000 26 C 6.029845 4.734287 3.021495 2.509334 1.401771 27 C 7.227400 5.991110 4.406483 3.778731 2.422400 28 C 7.420662 6.334918 5.219898 4.268026 2.796562 29 C 6.474009 5.549417 4.970881 3.758564 2.422668 30 C 5.107972 4.164744 3.794785 2.479463 1.402336 31 C 8.800320 7.748980 6.624666 5.698007 4.226563 32 H 6.612181 7.822705 9.868420 10.026683 11.370397 33 H 4.659936 5.286391 6.627933 7.229706 8.674686 34 H 3.876748 4.599206 6.247284 6.584572 7.953958 35 H 6.015880 7.072170 9.158877 8.894527 9.925261 36 H 1.085042 2.090109 4.464286 3.872879 4.928419 37 H 4.844359 3.492217 1.081491 2.236801 2.942425 38 H 6.214782 4.851178 2.716693 2.747934 2.167247 39 H 8.163510 6.880975 5.061178 4.655233 3.406113 40 H 6.953641 6.190208 5.916237 4.626638 3.406796 41 H 4.475365 3.773419 4.067887 2.668585 2.149013 42 H 2.700436 3.899404 6.110559 5.917966 7.111092 43 H 2.771055 3.490835 5.224064 5.394425 6.707710 26 27 28 29 30 26 C 0.000000 27 C 1.386035 0.000000 28 C 2.411211 1.401712 0.000000 29 C 2.791680 2.428892 1.402197 0.000000 30 C 2.417447 2.791108 2.410772 1.385363 0.000000 31 C 3.717766 2.451242 1.430002 2.453287 3.718383 32 H 12.508349 13.758184 13.977451 12.975032 11.646313 33 H 9.527420 10.878611 11.437283 10.744974 9.375948 34 H 8.961289 10.242072 10.620738 9.793173 8.447616 35 H 11.171770 12.195119 12.107091 10.971914 9.829116 36 H 6.257237 7.328075 7.315548 6.221073 4.922442 37 H 2.889525 4.223399 5.272108 5.308796 4.318533 38 H 1.084686 2.129673 3.386516 3.876240 3.408356 39 H 2.148121 1.084455 2.158262 3.410871 3.875549 40 H 3.876273 3.410808 2.158622 1.084606 2.148083 41 H 3.396355 3.875196 3.397210 2.146668 1.084153 42 H 8.315439 9.464813 9.574246 8.553662 7.267457 43 H 7.718044 8.967652 9.325594 8.514262 7.189537 31 32 33 34 35 31 C 0.000000 32 H 15.336961 0.000000 33 H 12.855778 4.164478 0.000000 34 H 12.007332 5.225034 3.854655 0.000000 35 H 13.312419 6.176589 7.358266 4.266659 0.000000 36 H 8.632398 6.801169 5.440469 4.512471 5.830858 37 H 6.604311 10.707691 7.238113 6.994960 10.083597 38 H 4.579016 12.509097 9.257161 8.876440 11.452487 39 H 2.672812 14.643386 11.596045 11.055548 13.162111 40 H 2.675669 13.316818 11.373843 10.309435 11.090696 41 H 4.597017 10.898273 8.947347 7.896044 8.969130 42 H 10.896844 4.585167 3.833820 4.529171 6.147908 43 H 10.699691 5.131884 2.765091 4.511866 7.251407 36 37 38 39 40 36 H 0.000000 37 H 5.542715 0.000000 38 H 6.614432 2.218322 0.000000 39 H 8.330012 4.666293 2.452140 0.000000 40 H 6.542923 6.333891 4.960796 4.305510 0.000000 41 H 4.111100 4.801415 4.302194 4.959648 2.479742 42 H 2.680094 7.085556 8.488757 10.398074 8.890190 43 H 3.317317 6.054682 7.680490 9.790005 9.045075 41 42 43 41 H 0.000000 42 H 6.527268 0.000000 43 H 6.676254 1.782348 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): 0.3150512 0.0583377 0.0552083 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 2801.3843627568 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-83015.chk" B after Tr= 0.000035 -0.000020 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= 37192323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 35. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 1716 222. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 35. Iteration 1 A^-1*A deviation from orthogonality is 2.86D-15 for 1716 222. Error on total polarization charges = 0.00821 SCF Done: E(RAPF) = -1753.54017657 A.U. after 6 cycles NFock= 6 Conv=0.96D-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 0.000000448 0.000000024 0.000000055 2 9 -0.000001116 -0.000000448 0.000000525 3 9 -0.000000741 0.000000059 -0.000000213 4 8 -0.000000179 0.000000026 -0.000000077 5 1 -0.000000174 -0.000000097 0.000000126 6 7 -0.000000912 0.000000249 -0.000000593 7 7 -0.000000982 0.000000236 -0.000000580 8 7 -0.000000668 0.000000243 -0.000000536 9 7 0.000000363 0.000000005 0.000000074 10 7 0.000001690 -0.000000062 0.000000422 11 6 -0.000001119 0.000000231 -0.000000622 12 6 -0.000000631 0.000000240 -0.000000526 13 6 -0.000000429 0.000000225 -0.000000473 14 6 -0.000000337 0.000000049 -0.000000154 15 6 -0.000000639 -0.000000102 0.000000022 16 6 -0.000000745 -0.000000210 0.000000203 17 6 -0.000001022 -0.000000323 0.000000352 18 6 -0.000001203 -0.000000340 0.000000313 19 6 -0.000001108 -0.000000193 0.000000122 20 6 -0.000000847 -0.000000098 -0.000000030 21 6 -0.000000121 0.000000038 -0.000000091 22 6 0.000000197 0.000000012 0.000000007 23 6 0.000000765 0.000000017 0.000000136 24 6 0.000000687 0.000000003 0.000000121 25 6 0.000000899 -0.000000013 0.000000195 26 6 0.000001237 -0.000000003 0.000000240 27 6 0.000001443 -0.000000056 0.000000302 28 6 0.000001313 -0.000000044 0.000000298 29 6 0.000000983 -0.000000016 0.000000224 30 6 0.000000778 -0.000000035 0.000000183 31 6 0.000001498 -0.000000020 0.000000451 32 1 -0.000001375 0.000000241 -0.000000674 33 1 -0.000000399 0.000000243 -0.000000489 34 1 -0.000000618 -0.000000214 0.000000236 35 1 -0.000001394 -0.000000436 0.000000456 36 1 -0.000000229 0.000000048 -0.000000116 37 1 0.000001004 0.000000012 0.000000187 38 1 0.000001337 0.000000012 0.000000255 39 1 0.000001692 -0.000000018 0.000000372 40 1 0.000000875 -0.000000041 0.000000262 41 1 0.000000517 -0.000000028 0.000000152 42 1 -0.000000531 0.000000266 -0.000000546 43 1 -0.000000209 0.000000317 -0.000000572 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001692 RMS 0.000000583 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 0.000000007 Search for a local minimum. Step number 105 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 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 105 DE= 3.14D-11 DEPred=-1.05D-11 R=-2.98D+00 Trust test=-2.98D+00 RLast= 7.96D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 Eigenvalues --- 0.00065 0.00327 0.00490 0.00542 0.00815 Eigenvalues --- 0.01192 0.01503 0.01531 0.01707 0.01787 Eigenvalues --- 0.01818 0.01880 0.01935 0.02028 0.02064 Eigenvalues --- 0.02064 0.02103 0.02127 0.02133 0.02169 Eigenvalues --- 0.02171 0.02182 0.02201 0.02208 0.02279 Eigenvalues --- 0.02303 0.02346 0.02462 0.02479 0.02496 Eigenvalues --- 0.02530 0.03998 0.04582 0.04875 0.05497 Eigenvalues --- 0.05811 0.06310 0.06524 0.07178 0.07353 Eigenvalues --- 0.07714 0.08342 0.09450 0.11941 0.12691 Eigenvalues --- 0.14984 0.15716 0.15848 0.15930 0.15962 Eigenvalues --- 0.15995 0.16004 0.16006 0.16028 0.16070 Eigenvalues --- 0.16193 0.16692 0.18811 0.20865 0.22033 Eigenvalues --- 0.22681 0.22938 0.23018 0.23353 0.23712 Eigenvalues --- 0.23906 0.24260 0.24424 0.24741 0.24984 Eigenvalues --- 0.25030 0.25140 0.25482 0.25830 0.26030 Eigenvalues --- 0.27357 0.28314 0.31647 0.33248 0.34348 Eigenvalues --- 0.34507 0.34572 0.34971 0.35218 0.35329 Eigenvalues --- 0.35358 0.35390 0.35445 0.35542 0.35743 Eigenvalues --- 0.35834 0.35940 0.36295 0.37024 0.39767 Eigenvalues --- 0.40231 0.40812 0.41448 0.41768 0.42379 Eigenvalues --- 0.43134 0.43986 0.44766 0.45562 0.45721 Eigenvalues --- 0.46213 0.46522 0.46803 0.47137 0.48472 Eigenvalues --- 0.49434 0.49979 0.51572 0.51910 0.52209 Eigenvalues --- 0.53239 0.54208 0.54503 0.56015 0.57001 Eigenvalues --- 0.59913 0.66586 1.26359 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-2.26372155D-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= 6.48525527D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35230 -0.00000 0.00000 -0.00000 -0.00000 3.35230 R2 3.19339 -0.00000 0.00000 -0.00000 -0.00000 3.19339 R3 2.54304 0.00000 0.00000 0.00000 0.00000 2.54304 R4 2.58660 0.00000 0.00000 0.00000 0.00000 2.58660 R5 1.82708 0.00000 0.00000 0.00000 0.00000 1.82708 R6 2.66304 -0.00000 0.00000 -0.00000 -0.00000 2.66304 R7 2.56909 -0.00000 0.00000 -0.00000 -0.00000 2.56909 R8 2.49445 0.00000 0.00000 0.00000 0.00000 2.49445 R9 2.55544 -0.00000 0.00000 -0.00000 -0.00000 2.55544 R10 2.49580 0.00000 0.00000 0.00000 0.00000 2.49580 R11 2.54688 0.00000 0.00000 0.00000 0.00000 2.54688 R12 2.72366 -0.00000 0.00000 -0.00000 -0.00000 2.72366 R13 2.53348 0.00000 0.00000 0.00000 0.00000 2.53348 R14 2.53435 -0.00000 0.00000 -0.00000 -0.00000 2.53435 R15 2.19709 -0.00000 0.00000 -0.00000 -0.00000 2.19709 R16 2.04404 -0.00000 0.00000 -0.00000 -0.00000 2.04404 R17 2.04140 0.00000 0.00000 0.00000 0.00000 2.04140 R18 2.92738 -0.00000 0.00000 -0.00000 -0.00000 2.92738 R19 2.05601 0.00000 0.00000 0.00000 0.00000 2.05601 R20 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R21 2.96235 -0.00000 0.00000 -0.00000 -0.00000 2.96235 R22 2.79145 0.00000 0.00000 0.00000 0.00000 2.79145 R23 2.64309 -0.00000 0.00000 -0.00000 -0.00000 2.64309 R24 2.63805 0.00000 0.00000 0.00000 0.00000 2.63805 R25 2.62223 -0.00000 0.00000 -0.00000 -0.00000 2.62223 R26 2.04743 0.00000 0.00000 0.00000 0.00000 2.04743 R27 2.64128 -0.00000 0.00000 -0.00000 -0.00000 2.64128 R28 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R29 2.05862 -0.00000 0.00000 -0.00000 -0.00000 2.05862 R30 2.58296 0.00000 0.00000 0.00000 0.00000 2.58296 R31 2.61547 0.00000 0.00000 0.00000 0.00000 2.61547 R32 2.05043 0.00000 0.00000 0.00000 0.00000 2.05043 R33 2.64776 -0.00000 0.00000 -0.00000 -0.00000 2.64776 R34 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04372 R35 2.78109 -0.00000 0.00000 -0.00000 -0.00000 2.78109 R36 2.64896 -0.00000 0.00000 -0.00000 -0.00000 2.64896 R37 2.65003 -0.00000 0.00000 -0.00000 -0.00000 2.65003 R38 2.61923 0.00000 0.00000 0.00000 0.00000 2.61923 R39 2.04976 -0.00000 0.00000 -0.00000 -0.00000 2.04976 R40 2.64885 0.00000 0.00000 0.00000 0.00000 2.64885 R41 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 R42 2.64977 0.00000 0.00000 0.00000 0.00000 2.64977 R43 2.70231 0.00000 0.00000 0.00000 0.00000 2.70231 R44 2.61796 0.00000 0.00000 0.00000 0.00000 2.61796 R45 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R46 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 A1 1.55406 -0.00000 0.00000 -0.00000 -0.00000 1.55406 A2 1.90318 0.00000 0.00000 0.00000 0.00000 1.90318 A3 1.78730 -0.00000 0.00000 -0.00000 -0.00000 1.78730 A4 1.78511 -0.00000 0.00000 -0.00000 -0.00000 1.78511 A5 1.91530 0.00000 0.00000 0.00000 0.00000 1.91530 A6 2.11135 -0.00000 0.00000 -0.00000 -0.00000 2.11135 A7 2.25599 -0.00000 0.00000 -0.00000 -0.00000 2.25599 A8 1.95899 -0.00000 0.00000 -0.00000 -0.00000 1.95899 A9 2.01127 0.00000 0.00000 0.00000 0.00000 2.01127 A10 2.15100 -0.00000 0.00000 0.00000 0.00000 2.15100 A11 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A12 1.92579 -0.00000 0.00000 -0.00000 -0.00000 1.92579 A13 2.21563 -0.00000 0.00000 -0.00000 -0.00000 2.21563 A14 2.14177 0.00000 0.00000 0.00000 0.00000 2.14177 A15 1.96121 -0.00000 0.00000 -0.00000 -0.00000 1.96121 A16 1.87759 0.00000 0.00000 -0.00000 -0.00000 1.87759 A17 1.90844 0.00000 0.00000 0.00000 0.00000 1.90844 A18 1.92025 -0.00000 0.00000 -0.00000 -0.00000 1.92025 A19 1.88301 -0.00000 0.00000 -0.00000 -0.00000 1.88301 A20 1.91322 -0.00000 0.00000 0.00000 0.00000 1.91322 A21 1.83668 0.00000 0.00000 0.00000 0.00000 1.83668 A22 1.95111 -0.00000 0.00000 -0.00000 -0.00000 1.95111 A23 1.95709 0.00000 0.00000 0.00000 0.00000 1.95709 A24 1.93205 0.00000 0.00000 -0.00000 -0.00000 1.93205 A25 1.94124 -0.00000 0.00000 -0.00000 -0.00000 1.94124 A26 1.84783 0.00000 0.00000 0.00000 0.00000 1.84783 A27 2.09257 -0.00000 0.00000 0.00000 0.00000 2.09257 A28 2.12471 0.00000 0.00000 0.00000 0.00000 2.12471 A29 2.06449 -0.00000 0.00000 -0.00000 -0.00000 2.06449 A30 2.07877 0.00000 0.00000 -0.00000 -0.00000 2.07877 A31 2.13463 -0.00000 0.00000 0.00000 0.00000 2.13463 A32 2.06800 -0.00000 0.00000 -0.00000 -0.00000 2.06800 A33 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 A34 2.09014 -0.00000 0.00000 0.00000 0.00000 2.09014 A35 2.12551 0.00000 0.00000 0.00000 0.00000 2.12551 A36 2.06223 0.00000 0.00000 0.00000 0.00000 2.06223 A37 2.07059 0.00000 0.00000 -0.00000 -0.00000 2.07059 A38 2.14851 -0.00000 0.00000 -0.00000 -0.00000 2.14851 A39 2.10451 -0.00000 0.00000 -0.00000 -0.00000 2.10451 A40 2.05822 0.00000 0.00000 -0.00000 -0.00000 2.05822 A41 2.09790 -0.00000 0.00000 -0.00000 -0.00000 2.09790 A42 2.12628 -0.00000 0.00000 0.00000 0.00000 2.12628 A43 2.23152 0.00000 0.00000 -0.00000 -0.00000 2.23152 A44 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 A45 2.00945 -0.00000 0.00000 -0.00000 -0.00000 2.00945 A46 1.96576 0.00000 0.00000 0.00000 0.00000 1.96576 A47 2.19048 -0.00000 0.00000 -0.00000 -0.00000 2.19048 A48 2.12573 -0.00000 0.00000 -0.00000 -0.00000 2.12573 A49 1.94786 0.00000 0.00000 0.00000 0.00000 1.94786 A50 2.09933 -0.00000 0.00000 -0.00000 -0.00000 2.09933 A51 2.23596 -0.00000 0.00000 -0.00000 -0.00000 2.23596 A52 1.99805 0.00000 0.00000 -0.00000 -0.00000 1.99805 A53 2.09594 -0.00000 0.00000 0.00000 0.00000 2.09594 A54 2.18914 -0.00000 0.00000 -0.00000 -0.00000 2.18914 A55 2.12346 -0.00000 0.00000 -0.00000 -0.00000 2.12346 A56 2.08089 -0.00000 0.00000 -0.00000 -0.00000 2.08089 A57 2.07884 0.00000 0.00000 0.00000 0.00000 2.07884 A58 2.10604 0.00000 0.00000 0.00000 0.00000 2.10604 A59 2.10773 -0.00000 0.00000 0.00000 0.00000 2.10773 A60 2.06940 -0.00000 0.00000 -0.00000 -0.00000 2.06940 A61 2.09001 -0.00000 0.00000 -0.00000 -0.00000 2.09001 A62 2.09985 0.00000 0.00000 0.00000 0.00000 2.09986 A63 2.09332 -0.00000 0.00000 -0.00000 -0.00000 2.09332 A64 2.09530 -0.00000 0.00000 -0.00000 -0.00000 2.09530 A65 2.09279 0.00000 0.00000 0.00000 0.00000 2.09279 A66 2.09509 0.00000 0.00000 0.00000 0.00000 2.09509 A67 2.08961 -0.00000 0.00000 -0.00000 -0.00000 2.08961 A68 2.09299 -0.00000 0.00000 -0.00000 -0.00000 2.09299 A69 2.10059 0.00000 0.00000 0.00000 0.00000 2.10059 A70 2.10656 0.00000 0.00000 0.00000 0.00000 2.10656 A71 2.07776 0.00000 0.00000 0.00000 0.00000 2.07776 A72 2.09887 -0.00000 0.00000 -0.00000 -0.00000 2.09887 A73 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 A74 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D1 -0.00587 0.00000 0.00000 0.00000 0.00000 -0.00587 D2 3.08322 0.00000 0.00000 0.00000 0.00000 3.08322 D3 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D4 3.13368 -0.00000 0.00000 0.00000 0.00000 3.13368 D5 -2.88767 0.00000 0.00000 0.00000 0.00000 -2.88767 D6 -0.78937 -0.00000 0.00000 0.00000 0.00000 -0.78937 D7 1.28275 0.00000 0.00000 0.00000 0.00000 1.28275 D8 0.00254 0.00000 0.00000 0.00000 0.00000 0.00254 D9 3.13691 -0.00000 0.00000 0.00000 0.00000 3.13691 D10 -0.00479 0.00000 0.00000 0.00000 0.00000 -0.00479 D11 3.13760 -0.00000 0.00000 -0.00000 -0.00000 3.13760 D12 -0.00371 0.00000 0.00000 0.00000 0.00000 -0.00371 D13 -3.11301 0.00000 0.00000 0.00000 0.00000 -3.11301 D14 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D15 -3.13381 -0.00000 0.00000 -0.00000 -0.00000 -3.13381 D16 0.00565 -0.00000 0.00000 -0.00000 -0.00000 0.00565 D17 -3.13670 -0.00000 0.00000 -0.00000 -0.00000 -3.13670 D18 3.11148 -0.00000 0.00000 -0.00000 -0.00000 3.11148 D19 -0.03087 0.00000 0.00000 -0.00000 -0.00000 -0.03087 D20 1.78451 0.00000 0.00000 0.00000 0.00000 1.78451 D21 -0.33169 0.00000 0.00000 0.00000 0.00000 -0.33169 D22 -2.40829 -0.00000 0.00000 0.00000 0.00000 -2.40829 D23 -1.31783 0.00000 0.00000 0.00000 0.00000 -1.31783 D24 2.84917 0.00000 0.00000 0.00000 0.00000 2.84917 D25 0.77256 -0.00000 0.00000 0.00000 0.00000 0.77256 D26 0.01030 -0.00000 0.00000 -0.00000 -0.00000 0.01030 D27 -3.08101 -0.00000 0.00000 -0.00000 -0.00000 -3.08101 D28 -0.01049 -0.00000 0.00000 -0.00000 -0.00000 -0.01049 D29 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D30 1.13830 -0.00000 0.00000 0.00000 0.00000 1.13830 D31 -0.97254 0.00000 0.00000 0.00000 0.00000 -0.97254 D32 -3.02178 0.00000 0.00000 0.00000 0.00000 -3.02178 D33 -3.05331 -0.00000 0.00000 0.00000 0.00000 -3.05331 D34 1.11904 0.00000 0.00000 0.00000 0.00000 1.11904 D35 -0.93020 0.00000 0.00000 0.00000 0.00000 -0.93020 D36 -0.96681 -0.00000 0.00000 0.00000 0.00000 -0.96681 D37 -3.07764 0.00000 0.00000 0.00000 0.00000 -3.07764 D38 1.15630 -0.00000 0.00000 0.00000 0.00000 1.15630 D39 -0.04753 0.00000 0.00000 -0.00000 -0.00000 -0.04753 D40 -3.13099 0.00000 0.00000 -0.00000 -0.00000 -3.13099 D41 1.99401 -0.00000 0.00000 -0.00000 -0.00000 1.99401 D42 -1.08944 -0.00000 0.00000 -0.00000 -0.00000 -1.08944 D43 -2.18343 -0.00000 0.00000 -0.00000 -0.00000 -2.18343 D44 1.01629 -0.00000 0.00000 -0.00000 -0.00000 1.01629 D45 0.10671 -0.00000 0.00000 -0.00000 -0.00000 0.10671 D46 -3.02533 -0.00000 0.00000 -0.00000 -0.00000 -3.02533 D47 -1.94464 -0.00000 0.00000 -0.00000 -0.00000 -1.94464 D48 1.20651 -0.00000 0.00000 -0.00000 -0.00000 1.20651 D49 2.23879 -0.00000 0.00000 -0.00000 -0.00000 2.23879 D50 -0.89325 -0.00000 0.00000 -0.00000 -0.00000 -0.89325 D51 -3.10837 -0.00000 0.00000 -0.00000 -0.00000 -3.10837 D52 -0.03198 -0.00000 0.00000 -0.00000 -0.00000 -0.03198 D53 -0.02292 -0.00000 0.00000 0.00000 0.00000 -0.02292 D54 3.05347 0.00000 0.00000 0.00000 0.00000 3.05347 D55 0.05954 0.00000 0.00000 0.00000 0.00000 0.05954 D56 -3.12445 0.00000 0.00000 0.00000 0.00000 -3.12445 D57 -3.02482 -0.00000 0.00000 -0.00000 -0.00000 -3.02482 D58 0.07438 -0.00000 0.00000 -0.00000 -0.00000 0.07438 D59 3.14136 -0.00000 0.00000 0.00000 0.00000 3.14136 D60 -0.05974 0.00000 0.00000 0.00000 0.00000 -0.05974 D61 0.06246 -0.00000 0.00000 -0.00000 -0.00000 0.06246 D62 -3.13865 0.00000 0.00000 0.00000 0.00000 -3.13865 D63 -3.11027 -0.00000 0.00000 -0.00000 -0.00000 -3.11027 D64 0.09459 0.00000 0.00000 -0.00000 -0.00000 0.09459 D65 0.09164 -0.00000 0.00000 -0.00000 -0.00000 0.09164 D66 -2.98669 -0.00000 0.00000 -0.00000 -0.00000 -2.98669 D67 -0.04002 0.00000 0.00000 0.00000 0.00000 -0.04002 D68 3.03529 0.00000 0.00000 0.00000 0.00000 3.03529 D69 3.05567 0.00000 0.00000 -0.00000 -0.00000 3.05567 D70 -0.04259 0.00000 0.00000 0.00000 0.00000 -0.04259 D71 0.07943 -0.00000 0.00000 -0.00000 -0.00000 0.07943 D72 -3.11919 -0.00000 0.00000 -0.00000 -0.00000 -3.11919 D73 -3.07156 -0.00000 0.00000 -0.00000 -0.00000 -3.07156 D74 0.01300 -0.00000 0.00000 -0.00000 -0.00000 0.01300 D75 0.00590 0.00000 0.00000 0.00000 0.00000 0.00590 D76 3.13674 0.00000 0.00000 0.00000 0.00000 3.13674 D77 -3.12697 0.00000 0.00000 -0.00000 -0.00000 -3.12697 D78 0.00386 -0.00000 0.00000 -0.00000 -0.00000 0.00386 D79 -3.07753 -0.00000 0.00000 -0.00000 -0.00000 -3.07754 D80 0.06396 -0.00000 0.00000 -0.00000 -0.00000 0.06396 D81 0.07538 0.00000 0.00000 -0.00000 -0.00000 0.07538 D82 -3.06631 -0.00000 0.00000 -0.00000 -0.00000 -3.06631 D83 -3.13895 -0.00000 0.00000 -0.00000 -0.00000 -3.13895 D84 0.00829 -0.00000 0.00000 -0.00000 -0.00000 0.00829 D85 0.00274 -0.00000 0.00000 -0.00000 -0.00000 0.00274 D86 -3.13320 -0.00000 0.00000 -0.00000 -0.00000 -3.13320 D87 3.13923 0.00000 0.00000 0.00000 0.00000 3.13923 D88 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D89 -0.00245 0.00000 0.00000 0.00000 0.00000 -0.00245 D90 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 D91 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D92 -3.14069 0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13505 -0.00000 0.00000 0.00000 0.00000 3.13505 D94 -0.00463 0.00000 0.00000 0.00000 0.00000 -0.00463 D95 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D96 3.14135 0.00000 0.00000 0.00000 0.00000 3.14135 D97 3.13866 -0.00000 0.00000 0.00000 0.00000 3.13866 D98 -0.00215 0.00000 0.00000 0.00000 0.00000 -0.00215 D99 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 D100 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D101 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D102 -0.00018 -0.00000 0.00000 -0.00000 -0.00000 -0.00018 D103 0.00045 -0.00000 0.00000 -0.00000 -0.00000 0.00045 D104 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 D105 -3.14043 -0.00000 0.00000 -0.00000 -0.00000 -3.14043 D106 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000002 0.000006 YES RMS Displacement 0.000000 0.000004 YES Predicted change in Energy=-1.379820D-14 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.774 -DE/DX = 0.0 ! ! R2 R(1,23) 1.6899 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3457 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3688 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9669 -DE/DX = 0.0 ! ! R6 R(4,14) 1.4092 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3595 -DE/DX = 0.0 ! ! R8 R(6,12) 1.32 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3523 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3207 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3478 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4413 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3407 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3411 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1626 -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) 1.5491 -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) 1.5676 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4772 -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) 1.3977 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3794 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0894 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3668 -DE/DX = 0.0 ! ! R31 R(21,22) 1.384 -DE/DX = 0.0 ! ! R32 R(21,36) 1.085 -DE/DX = 0.0 ! ! R33 R(23,24) 1.4011 -DE/DX = 0.0 ! ! R34 R(23,37) 1.0815 -DE/DX = 0.0 ! ! R35 R(24,25) 1.4717 -DE/DX = 0.0 ! ! R36 R(25,26) 1.4018 -DE/DX = 0.0 ! ! R37 R(25,30) 1.4023 -DE/DX = 0.0 ! ! R38 R(26,27) 1.386 -DE/DX = 0.0 ! ! R39 R(26,38) 1.0847 -DE/DX = 0.0 ! ! R40 R(27,28) 1.4017 -DE/DX = 0.0 ! ! R41 R(27,39) 1.0845 -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) 1.3854 -DE/DX = 0.0 ! ! R45 R(29,40) 1.0846 -DE/DX = 0.0 ! ! R46 R(30,41) 1.0842 -DE/DX = 0.0 ! ! A1 A(22,1,23) 89.041 -DE/DX = 0.0 ! ! A2 A(5,4,14) 109.044 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.4046 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.2791 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.7383 -DE/DX = 0.0 ! ! A6 A(7,8,13) 120.9716 -DE/DX = 0.0 ! ! A7 A(12,8,13) 129.259 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.2418 -DE/DX = 0.0 ! ! A9 A(6,11,7) 115.2374 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.243 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.5182 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.3396 -DE/DX = 0.0 ! ! A13 A(6,12,33) 126.946 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.7143 -DE/DX = 0.0 ! ! A15 A(8,13,14) 112.3688 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.578 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.3454 -DE/DX = 0.0 ! ! A18 A(14,13,42) 110.0224 -DE/DX = 0.0 ! ! A19 A(14,13,43) 107.8888 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.6196 -DE/DX = 0.0 ! ! A21 A(4,14,13) 105.234 -DE/DX = 0.0 ! ! A22 A(4,14,15) 111.7902 -DE/DX = 0.0 ! ! A23 A(4,14,21) 112.1328 -DE/DX = 0.0 ! ! A24 A(13,14,15) 110.6983 -DE/DX = 0.0 ! ! A25 A(13,14,21) 111.2251 -DE/DX = 0.0 ! ! A26 A(15,14,21) 105.8731 -DE/DX = 0.0 ! ! A27 A(14,15,16) 119.8956 -DE/DX = 0.0 ! ! A28 A(14,15,20) 121.7368 -DE/DX = 0.0 ! ! A29 A(16,15,20) 118.2865 -DE/DX = 0.0 ! ! A30 A(15,16,17) 119.1045 -DE/DX = 0.0 ! ! A31 A(15,16,34) 122.3053 -DE/DX = 0.0 ! ! A32 A(17,16,34) 118.4878 -DE/DX = 0.0 ! ! A33 A(2,17,16) 118.3737 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.7561 -DE/DX = 0.0 ! ! A35 A(16,17,18) 121.7828 -DE/DX = 0.0 ! ! A36 A(17,18,19) 118.1573 -DE/DX = 0.0 ! ! A37 A(17,18,35) 118.636 -DE/DX = 0.0 ! ! A38 A(19,18,35) 123.1007 -DE/DX = 0.0 ! ! A39 A(18,19,20) 120.5796 -DE/DX = 0.0 ! ! A40 A(3,20,15) 117.9276 -DE/DX = 0.0 ! ! A41 A(3,20,19) 120.2009 -DE/DX = 0.0 ! ! A42 A(15,20,19) 121.8268 -DE/DX = 0.0 ! ! A43 A(14,21,22) 127.8564 -DE/DX = 0.0 ! ! A44 A(14,21,36) 117.0087 -DE/DX = 0.0 ! ! A45 A(22,21,36) 115.1329 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.6299 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.5052 -DE/DX = 0.0 ! ! A48 A(9,22,21) 121.7951 -DE/DX = 0.0 ! ! A49 A(1,23,24) 111.6042 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.2827 -DE/DX = 0.0 ! ! A51 A(24,23,37) 128.1112 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.4799 -DE/DX = 0.0 ! ! A53 A(9,24,25) 120.0886 -DE/DX = 0.0 ! ! A54 A(23,24,25) 125.4286 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.6653 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.2261 -DE/DX = 0.0 ! ! A57 A(26,25,30) 119.1086 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.6673 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.7639 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.568 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.7488 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.3128 -DE/DX = 0.0 ! ! A63 A(28,27,39) 119.9383 -DE/DX = 0.0 ! ! A64 A(27,28,29) 120.052 -DE/DX = 0.0 ! ! A65 A(27,28,31) 119.9082 -DE/DX = 0.0 ! ! A66 A(29,28,31) 120.0398 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.7259 -DE/DX = 0.0 ! ! A68 A(28,29,40) 119.9193 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.3548 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.6972 -DE/DX = 0.0 ! ! A71 A(25,30,41) 119.0466 -DE/DX = 0.0 ! ! A72 A(29,30,41) 120.2562 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 179.968 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 179.9891 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.3362 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 176.6555 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) 0.0014 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.5464 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -165.4511 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -45.2275 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 73.496 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.1454 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.7317 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.2743 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 179.7712 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.2124 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -178.3621 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.0403 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.5539 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 0.3235 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) -179.7198 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 178.2745 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -1.7688 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 102.2446 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -19.0042 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -137.9851 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -75.5059 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 163.2453 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 44.2643 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 0.5899 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -176.5288 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.6007 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) 179.9799 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 65.2198 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -55.7222 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -173.135 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -174.9418 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 64.1162 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -53.2966 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -55.3939 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -176.3359 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 66.2514 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -2.7233 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -179.3925 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 114.2486 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -62.4206 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -125.1015 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 58.2293 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 6.114 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -173.3386 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -111.4196 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 69.1277 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 128.2734 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -51.1793 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -178.0966 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) -1.8321 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -1.3135 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 174.9511 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) 3.4114 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) -179.0176 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -173.3095 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 4.2616 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) 179.9868 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -3.4231 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 3.5788 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -179.8311 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -178.2052 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 5.4193 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 5.2508 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -171.1247 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -2.2928 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 173.9095 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 175.0768 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -2.4401 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 4.551 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) -178.7163 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -175.9877 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) 0.7451 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.3383 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.7217 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -179.1624 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) 0.2211 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -176.3297 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 3.6647 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 4.3188 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -175.6868 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) -179.8487 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.4751 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.1568 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.5194 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) 179.8649 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) -0.0711 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.1406 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.9235 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) -0.0583 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.9485 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.6249 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.2653 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.0584 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) 179.9863 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.8322 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.1231 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.0745 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) -179.9657 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) -179.9703 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) -0.0105 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.026 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) 179.9612 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.9337 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) 0.0015 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188306 5.347829 7.722857 2 9 0 -0.344095 7.422910 1.453281 3 9 0 2.950014 10.166724 4.809992 4 8 0 2.719522 5.927454 5.037974 5 1 0 1.771461 5.742808 4.994542 6 7 0 5.179230 6.080575 1.628699 7 7 0 4.919259 8.144663 2.520672 8 7 0 4.750543 7.192480 3.465950 9 7 0 1.879733 7.719599 8.749509 10 7 0 -0.096606 9.160462 15.950380 11 6 0 5.173795 7.427113 1.441488 12 6 0 4.904918 5.972064 2.915322 13 6 0 4.413374 7.545205 4.822136 14 6 0 2.912827 7.320034 5.134174 15 6 0 2.012012 8.104090 4.118703 16 6 0 1.196085 7.402883 3.224927 17 6 0 0.435484 8.112366 2.306437 18 6 0 0.408444 9.509772 2.296062 19 6 0 1.248411 10.183508 3.158237 20 6 0 2.047291 9.496761 4.029116 21 6 0 2.560826 7.839703 6.471362 22 6 0 2.201594 7.117191 7.595872 23 6 0 1.753337 5.496161 9.349035 24 6 0 1.635890 6.839037 9.731222 25 6 0 1.266571 7.314691 11.074062 26 6 0 1.078597 6.427625 12.143052 27 6 0 0.727846 6.898031 13.398753 28 6 0 0.560139 8.274455 13.603996 29 6 0 0.748093 9.170786 12.542195 30 6 0 1.098253 8.689874 11.291058 31 6 0 0.198002 8.763484 14.898065 32 1 0 5.368846 7.893625 0.485290 33 1 0 4.809612 5.058635 3.484119 34 1 0 1.179775 6.320363 3.182977 35 1 0 -0.313665 10.013223 1.654318 36 1 0 2.573270 8.916985 6.600304 37 1 0 1.594798 4.613722 9.953841 38 1 0 1.209394 5.359458 12.007203 39 1 0 0.584682 6.206685 14.221911 40 1 0 0.618308 10.235441 12.703552 41 1 0 1.245108 9.375146 10.463879 42 1 0 4.669888 8.593163 4.962551 43 1 0 4.995827 6.929216 5.511920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072948 0.000000 3 F 5.682142 5.444922 0.000000 4 O 2.797633 4.946934 4.251649 0.000000 5 H 2.788094 4.454082 4.581930 0.966850 0.000000 6 N 6.827979 5.686805 5.637965 4.206752 4.801653 7 N 6.507159 5.418777 3.634232 4.011442 4.668788 8 N 5.299911 5.482634 3.727530 2.862970 3.648709 9 N 2.602791 7.633372 4.759593 4.206248 4.244903 10 N 9.351424 14.602952 11.593219 11.724485 11.627572 11 C 7.258937 5.517904 4.878267 4.605122 5.199707 12 C 5.557160 5.638674 5.000660 3.046899 3.767527 13 C 4.265392 5.830751 3.002322 2.352199 3.202821 14 C 3.334036 4.916004 2.865331 1.409220 1.951885 15 C 4.540702 3.622115 2.369006 2.466450 2.529944 16 C 5.043721 2.347612 3.636965 2.790142 2.493682 17 C 6.328716 1.345721 4.100126 4.177554 3.824337 18 C 7.066808 2.373096 3.634695 5.068744 4.830076 19 C 6.715872 3.614394 2.371503 4.879710 4.833779 20 C 5.556729 4.080994 1.368768 3.769568 3.885910 21 C 2.813262 5.813211 2.885594 2.395096 2.683480 22 C 1.773963 6.656231 4.197727 2.868200 2.973359 23 C 1.689869 8.393718 6.621867 4.439006 4.361510 24 C 2.561718 8.531445 6.084319 4.902227 4.863768 25 C 3.993585 9.755274 7.085665 6.361593 6.299706 26 C 4.683539 10.829859 8.441377 7.309237 7.214585 27 C 6.062332 12.004951 9.454587 8.649360 8.547189 28 C 6.767856 12.214034 9.307347 9.140465 9.055343 29 C 6.317851 11.278828 8.101069 8.409463 8.352567 30 C 5.008947 10.023344 6.900314 7.025706 6.984592 31 C 8.192169 13.522323 10.550445 10.565157 10.472823 32 H 8.305376 5.813456 5.451676 5.622426 6.156342 33 H 4.992172 6.022856 5.595411 2.745503 3.461190 34 H 4.751154 2.555315 4.536013 2.442583 1.991340 35 H 8.053131 2.598281 4.542404 6.110880 5.808726 36 H 3.761275 6.102058 2.215627 3.376323 3.646473 37 H 2.422490 9.160259 7.689709 5.211204 5.089272 38 H 4.394773 10.865377 8.828331 7.153549 7.045586 39 H 6.748849 12.860005 10.481457 9.432933 9.314932 40 H 7.152690 11.636372 8.231031 9.040738 8.996797 41 H 4.962067 9.355622 5.958167 6.595524 6.586697 42 H 4.930490 6.230930 2.336094 3.303880 4.065271 43 H 3.907838 6.725403 3.893523 2.531742 3.474447 6 7 8 9 10 6 N 0.000000 7 N 2.263551 0.000000 8 N 2.189885 1.352282 0.000000 9 N 8.017419 6.943904 6.036174 0.000000 10 N 15.570186 14.371772 13.536204 7.604903 0.000000 11 C 1.359502 1.320721 2.081500 8.021444 15.533499 12 C 1.320008 2.208199 1.347753 6.800246 14.321098 13 C 3.595791 2.431462 1.441298 4.676965 12.115560 14 C 4.354445 3.396495 2.485245 3.781214 11.376914 15 C 4.508437 3.317745 2.959168 4.648623 12.064443 16 C 4.490199 3.861119 3.568829 5.575723 12.911131 17 C 5.204866 4.489007 4.561842 6.614627 13.694481 18 C 5.913135 4.718202 5.058884 6.856850 13.668120 19 C 5.884291 4.247176 4.615828 6.142616 12.903280 20 C 5.219327 3.514509 3.596448 5.046631 12.117175 21 C 5.779443 4.611200 3.774422 2.380812 9.932680 22 C 6.748929 5.847996 4.853769 1.340659 8.902499 23 C 8.466514 7.978983 6.816996 2.306314 7.773490 24 C 8.875889 8.029770 7.005685 1.341122 6.860647 25 C 10.297904 9.337637 8.368774 2.437923 5.389211 26 C 11.291025 10.501862 9.453058 3.718488 4.831692 27 C 12.610203 11.724108 10.720512 4.859763 3.508435 28 C 13.021400 11.910452 11.023164 5.061150 2.592651 29 C 12.177388 10.903324 10.114916 4.215569 3.511317 30 C 10.808515 9.582120 8.764345 2.830481 4.833055 31 C 14.425211 13.261715 12.405118 6.459308 1.162649 32 H 2.151857 2.099506 3.123817 8.972263 16.451293 33 H 2.150246 3.234783 2.134740 6.587052 14.010840 34 H 4.297548 4.213129 3.686604 5.782221 13.141610 35 H 6.755611 5.623662 6.073286 7.772608 14.323118 36 H 6.289126 4.769019 4.187912 2.556131 9.726842 37 H 9.181927 8.875336 7.661687 3.343363 7.713117 38 H 11.135212 10.560054 9.426172 4.078258 5.630445 39 H 13.405773 12.627879 11.576567 5.823509 3.489492 40 H 12.677432 11.249915 10.567321 4.853361 3.494077 41 H 10.217237 8.837874 8.125462 2.466304 5.652254 42 H 4.205603 2.495218 2.051398 4.784258 11.990567 43 H 3.979099 3.229666 2.077370 4.562535 11.826783 11 12 13 14 15 11 C 0.000000 12 C 2.088457 0.000000 13 C 3.467127 2.520382 0.000000 14 C 4.331209 3.272423 1.549100 0.000000 15 C 4.197934 3.789797 2.563925 1.567608 0.000000 16 C 4.359292 3.987297 3.594758 2.568909 1.398665 17 C 4.865111 4.992742 4.740678 3.842020 2.402044 18 C 5.270326 5.754749 5.126407 4.372845 2.805244 19 C 5.094466 5.582590 4.443670 3.856694 2.414448 20 C 4.555688 4.672265 3.167934 2.590067 1.395995 21 C 5.683087 4.650619 2.497721 1.477170 2.430248 22 C 6.841526 5.525108 3.573343 2.570400 3.619477 23 C 8.829350 7.179944 5.636239 4.736664 5.850178 24 C 9.032292 7.608855 5.684384 4.795287 5.765605 25 C 10.395457 9.033562 7.003006 6.163802 7.039592 26 C 11.501874 9.999963 8.121917 7.299669 8.250575 27 C 12.768030 11.322882 9.357367 8.558943 9.445793 28 C 13.035736 11.765452 9.617707 8.842169 9.597278 29 C 12.076959 10.963015 8.699202 7.936632 8.584320 30 C 10.733995 9.593234 7.358482 6.563259 7.254018 31 C 14.409160 13.173200 10.989901 10.236571 10.950803 32 H 1.081662 3.132520 4.454498 5.288966 4.951194 33 H 3.148755 1.080261 2.851372 3.381479 4.183785 34 H 4.495540 3.750952 3.826650 2.794635 2.179423 35 H 6.070048 6.719725 6.202507 5.456457 3.889313 36 H 5.966224 5.261961 2.903385 2.194330 2.670983 37 H 9.653214 7.895741 6.547699 5.682474 6.812163 38 H 11.472838 9.833335 8.165057 7.347385 8.390807 39 H 13.634098 12.106132 10.237494 9.447051 10.378451 40 H 12.468892 11.504819 9.151864 8.429703 8.954591 41 H 10.031598 9.052949 6.724274 5.950675 6.516517 42 H 3.743191 3.334149 1.087995 2.176597 2.831179 43 H 4.104631 2.768885 1.092930 2.152747 3.496361 16 17 18 19 20 16 C 0.000000 17 C 1.387625 0.000000 18 C 2.433546 1.397706 0.000000 19 C 2.781916 2.382444 1.379424 0.000000 20 C 2.399083 2.735342 2.385260 1.366844 0.000000 21 C 3.548616 4.683805 4.985480 4.265285 2.995685 22 C 4.494200 5.664595 6.085049 5.477541 4.290444 23 C 6.438231 7.627545 8.225706 7.781526 6.662788 24 C 6.545474 7.628222 7.995065 7.385104 6.304503 25 C 7.849947 8.842977 9.088897 8.419663 7.416348 26 C 8.972062 10.000547 10.339824 9.739733 8.728913 27 C 10.197101 11.162417 11.410213 10.767243 9.812463 28 C 10.434996 11.299409 11.376221 10.641056 9.766472 29 C 9.494086 10.295082 10.257364 9.451698 8.617812 30 C 8.168745 9.027524 9.058589 8.270204 7.368008 31 C 11.794472 12.610688 12.625835 11.871958 11.049508 32 H 5.015813 5.263316 5.522356 5.419059 5.114829 33 H 4.315120 5.463077 6.371372 6.249214 5.255892 34 H 1.083455 2.129217 3.399102 3.863833 3.399712 35 H 3.400005 2.144701 1.089376 2.175051 3.388291 36 H 3.947444 4.863623 4.854314 3.899635 2.687713 37 H 7.294976 8.489246 9.166260 8.793334 7.690981 38 H 9.016881 10.113471 10.591170 10.078550 9.026030 39 H 11.078735 12.067825 12.376079 11.775421 10.810037 40 H 9.909669 10.613240 10.434869 9.566231 8.822328 41 H 7.502977 8.294213 8.211661 7.350229 6.485712 42 H 4.062439 5.021582 5.109818 4.182254 2.926739 43 H 4.460128 5.698394 6.168071 5.493029 4.181491 21 22 23 24 25 21 C 0.000000 22 C 1.384049 0.000000 23 C 3.798056 2.429456 0.000000 24 C 3.533203 2.226457 1.401135 0.000000 25 C 4.809946 3.607087 2.553373 1.471687 0.000000 26 C 6.029845 4.734287 3.021495 2.509334 1.401771 27 C 7.227400 5.991110 4.406483 3.778731 2.422400 28 C 7.420662 6.334918 5.219898 4.268026 2.796562 29 C 6.474009 5.549417 4.970881 3.758564 2.422668 30 C 5.107972 4.164744 3.794785 2.479463 1.402336 31 C 8.800320 7.748980 6.624666 5.698007 4.226563 32 H 6.612181 7.822705 9.868420 10.026683 11.370397 33 H 4.659936 5.286391 6.627933 7.229706 8.674686 34 H 3.876748 4.599206 6.247284 6.584572 7.953958 35 H 6.015880 7.072170 9.158877 8.894527 9.925261 36 H 1.085042 2.090109 4.464286 3.872879 4.928419 37 H 4.844359 3.492217 1.081491 2.236801 2.942425 38 H 6.214782 4.851178 2.716693 2.747934 2.167247 39 H 8.163510 6.880975 5.061178 4.655233 3.406113 40 H 6.953641 6.190208 5.916237 4.626638 3.406796 41 H 4.475365 3.773419 4.067887 2.668585 2.149013 42 H 2.700436 3.899404 6.110559 5.917966 7.111092 43 H 2.771055 3.490835 5.224064 5.394425 6.707710 26 27 28 29 30 26 C 0.000000 27 C 1.386035 0.000000 28 C 2.411211 1.401712 0.000000 29 C 2.791680 2.428892 1.402197 0.000000 30 C 2.417447 2.791108 2.410772 1.385363 0.000000 31 C 3.717766 2.451242 1.430002 2.453287 3.718383 32 H 12.508349 13.758184 13.977451 12.975032 11.646313 33 H 9.527420 10.878611 11.437283 10.744974 9.375948 34 H 8.961289 10.242072 10.620738 9.793173 8.447616 35 H 11.171770 12.195119 12.107091 10.971914 9.829116 36 H 6.257237 7.328075 7.315548 6.221073 4.922442 37 H 2.889525 4.223399 5.272108 5.308796 4.318533 38 H 1.084686 2.129673 3.386516 3.876240 3.408356 39 H 2.148121 1.084455 2.158262 3.410871 3.875549 40 H 3.876273 3.410808 2.158622 1.084606 2.148083 41 H 3.396355 3.875196 3.397210 2.146668 1.084153 42 H 8.315439 9.464813 9.574246 8.553662 7.267457 43 H 7.718044 8.967652 9.325594 8.514262 7.189537 31 32 33 34 35 31 C 0.000000 32 H 15.336961 0.000000 33 H 12.855778 4.164478 0.000000 34 H 12.007332 5.225034 3.854655 0.000000 35 H 13.312419 6.176589 7.358266 4.266659 0.000000 36 H 8.632398 6.801169 5.440469 4.512471 5.830858 37 H 6.604311 10.707691 7.238113 6.994960 10.083597 38 H 4.579016 12.509097 9.257161 8.876440 11.452487 39 H 2.672812 14.643386 11.596045 11.055548 13.162111 40 H 2.675669 13.316818 11.373843 10.309435 11.090696 41 H 4.597017 10.898273 8.947347 7.896044 8.969130 42 H 10.896844 4.585167 3.833820 4.529171 6.147908 43 H 10.699691 5.131884 2.765091 4.511866 7.251407 36 37 38 39 40 36 H 0.000000 37 H 5.542715 0.000000 38 H 6.614432 2.218322 0.000000 39 H 8.330012 4.666293 2.452140 0.000000 40 H 6.542923 6.333891 4.960796 4.305510 0.000000 41 H 4.111100 4.801415 4.302194 4.959648 2.479742 42 H 2.680094 7.085556 8.488757 10.398074 8.890190 43 H 3.317317 6.054682 7.680490 9.790005 9.045075 41 42 43 41 H 0.000000 42 H 6.527268 0.000000 43 H 6.676254 1.782348 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): 0.3150512 0.0583377 0.0552083 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.04300 -24.75710 -24.75490 -19.23887 -14.46788 Alpha occ. eigenvalues -- -14.40916 -14.39798 -14.38348 -14.36633 -10.32828 Alpha occ. eigenvalues -- -10.31670 -10.30154 -10.29587 -10.29487 -10.29232 Alpha occ. eigenvalues -- -10.27983 -10.27937 -10.27699 -10.27509 -10.26788 Alpha occ. eigenvalues -- -10.26276 -10.25877 -10.25552 -10.25192 -10.25065 Alpha occ. eigenvalues -- -10.24826 -10.24279 -10.23112 -10.22355 -10.20414 Alpha occ. eigenvalues -- -8.05830 -6.00456 -6.00086 -5.99881 -1.24430 Alpha occ. eigenvalues -- -1.23600 -1.11122 -1.09713 -1.02516 -0.93872 Alpha occ. eigenvalues -- -0.93310 -0.91014 -0.89188 -0.87073 -0.85924 Alpha occ. eigenvalues -- -0.85665 -0.82807 -0.79564 -0.79404 -0.76801 Alpha occ. eigenvalues -- -0.75905 -0.73882 -0.69037 -0.67960 -0.65264 Alpha occ. eigenvalues -- -0.64992 -0.63422 -0.62703 -0.62016 -0.60994 Alpha occ. eigenvalues -- -0.59616 -0.58515 -0.56732 -0.56192 -0.54858 Alpha occ. eigenvalues -- -0.54079 -0.53157 -0.51892 -0.51202 -0.50789 Alpha occ. eigenvalues -- -0.49420 -0.48364 -0.47855 -0.47433 -0.47076 Alpha occ. eigenvalues -- -0.46820 -0.45830 -0.45609 -0.44925 -0.44669 Alpha occ. eigenvalues -- -0.43830 -0.43673 -0.43202 -0.42732 -0.42486 Alpha occ. eigenvalues -- -0.41974 -0.40086 -0.39928 -0.38666 -0.38538 Alpha occ. eigenvalues -- -0.38216 -0.37779 -0.37250 -0.36030 -0.35239 Alpha occ. eigenvalues -- -0.34428 -0.33647 -0.33506 -0.32678 -0.32074 Alpha occ. eigenvalues -- -0.30452 -0.29303 -0.29195 -0.27978 -0.27049 Alpha occ. eigenvalues -- -0.26666 -0.24472 -0.19523 Alpha virt. eigenvalues -- -0.15958 -0.07890 -0.03052 -0.02022 -0.00271 Alpha virt. eigenvalues -- 0.00320 0.00644 0.01049 0.02720 0.03162 Alpha virt. eigenvalues -- 0.05206 0.06218 0.08153 0.09697 0.10034 Alpha virt. eigenvalues -- 0.10567 0.11527 0.12530 0.13700 0.13940 Alpha virt. eigenvalues -- 0.14727 0.15161 0.15534 0.16203 0.16812 Alpha virt. eigenvalues -- 0.17176 0.17431 0.17693 0.18189 0.18822 Alpha virt. eigenvalues -- 0.19803 0.20150 0.20643 0.21730 0.22085 Alpha virt. eigenvalues -- 0.22980 0.23703 0.24688 0.25382 0.26483 Alpha virt. eigenvalues -- 0.27019 0.28336 0.29094 0.29839 0.30695 Alpha virt. eigenvalues -- 0.31939 0.32572 0.33927 0.34505 0.35090 Alpha virt. eigenvalues -- 0.35968 0.37040 0.38280 0.39790 0.40055 Alpha virt. eigenvalues -- 0.40982 0.43163 0.44244 0.45083 0.46796 Alpha virt. eigenvalues -- 0.47633 0.48202 0.49090 0.49453 0.49789 Alpha virt. eigenvalues -- 0.50378 0.51320 0.52059 0.53033 0.53495 Alpha virt. eigenvalues -- 0.53630 0.53896 0.54424 0.54699 0.55400 Alpha virt. eigenvalues -- 0.56019 0.56263 0.57282 0.57460 0.57714 Alpha virt. eigenvalues -- 0.58507 0.58953 0.59216 0.59559 0.59761 Alpha virt. eigenvalues -- 0.60344 0.61308 0.61812 0.62159 0.62355 Alpha virt. eigenvalues -- 0.63720 0.64167 0.64824 0.65425 0.65740 Alpha virt. eigenvalues -- 0.66143 0.66455 0.66710 0.67167 0.68099 Alpha virt. eigenvalues -- 0.70030 0.70284 0.70593 0.71292 0.72018 Alpha virt. eigenvalues -- 0.72273 0.72769 0.73718 0.74462 0.75527 Alpha virt. eigenvalues -- 0.75966 0.77005 0.77280 0.77549 0.78240 Alpha virt. eigenvalues -- 0.78747 0.78978 0.79494 0.80081 0.80523 Alpha virt. eigenvalues -- 0.81820 0.82271 0.82942 0.83205 0.83409 Alpha virt. eigenvalues -- 0.84094 0.84578 0.85592 0.86051 0.86444 Alpha virt. eigenvalues -- 0.86830 0.87530 0.87953 0.88370 0.88792 Alpha virt. eigenvalues -- 0.89858 0.90051 0.90395 0.91468 0.92280 Alpha virt. eigenvalues -- 0.92685 0.93861 0.94326 0.94868 0.96218 Alpha virt. eigenvalues -- 0.97066 0.97922 0.98737 0.99328 1.00568 Alpha virt. eigenvalues -- 1.01322 1.02418 1.03893 1.05287 1.05964 Alpha virt. eigenvalues -- 1.07562 1.09781 1.10925 1.11297 1.12482 Alpha virt. eigenvalues -- 1.12917 1.14958 1.16035 1.16186 1.17861 Alpha virt. eigenvalues -- 1.19187 1.19973 1.21298 1.22254 1.22409 Alpha virt. eigenvalues -- 1.23687 1.23749 1.24766 1.25325 1.27434 Alpha virt. eigenvalues -- 1.27670 1.29284 1.29896 1.30391 1.30987 Alpha virt. eigenvalues -- 1.31396 1.33003 1.34323 1.35137 1.35317 Alpha virt. eigenvalues -- 1.36128 1.36323 1.36878 1.37339 1.38026 Alpha virt. eigenvalues -- 1.38901 1.39859 1.40859 1.41830 1.42266 Alpha virt. eigenvalues -- 1.43508 1.44220 1.45521 1.46220 1.46902 Alpha virt. eigenvalues -- 1.47258 1.48539 1.49380 1.49684 1.50315 Alpha virt. eigenvalues -- 1.51392 1.51594 1.52987 1.53820 1.54732 Alpha virt. eigenvalues -- 1.57363 1.58224 1.61255 1.62260 1.63864 Alpha virt. eigenvalues -- 1.66007 1.66642 1.68432 1.70093 1.71506 Alpha virt. eigenvalues -- 1.72463 1.74265 1.75262 1.76042 1.76622 Alpha virt. eigenvalues -- 1.77265 1.78084 1.78861 1.79648 1.80498 Alpha virt. eigenvalues -- 1.81290 1.81739 1.82798 1.83134 1.84125 Alpha virt. eigenvalues -- 1.85099 1.86655 1.87517 1.87999 1.88386 Alpha virt. eigenvalues -- 1.88944 1.90849 1.91062 1.91599 1.91901 Alpha virt. eigenvalues -- 1.92698 1.92814 1.94543 1.94735 1.95569 Alpha virt. eigenvalues -- 1.95752 1.96457 1.96690 1.97942 1.99299 Alpha virt. eigenvalues -- 2.00012 2.00872 2.02185 2.02540 2.03030 Alpha virt. eigenvalues -- 2.04453 2.04887 2.05671 2.06070 2.06795 Alpha virt. eigenvalues -- 2.08151 2.09221 2.09706 2.10440 2.11242 Alpha virt. eigenvalues -- 2.12417 2.12757 2.14551 2.15719 2.16610 Alpha virt. eigenvalues -- 2.18629 2.19774 2.21800 2.22532 2.24135 Alpha virt. eigenvalues -- 2.24311 2.25278 2.26241 2.27386 2.27893 Alpha virt. eigenvalues -- 2.27994 2.29392 2.30244 2.30553 2.31104 Alpha virt. eigenvalues -- 2.31882 2.32445 2.34003 2.35197 2.36447 Alpha virt. eigenvalues -- 2.37423 2.38450 2.38814 2.39305 2.39997 Alpha virt. eigenvalues -- 2.41658 2.42636 2.43202 2.44062 2.44661 Alpha virt. eigenvalues -- 2.47003 2.47046 2.48031 2.48910 2.49180 Alpha virt. eigenvalues -- 2.49661 2.51032 2.51515 2.52675 2.52755 Alpha virt. eigenvalues -- 2.54535 2.55207 2.56807 2.58021 2.59387 Alpha virt. eigenvalues -- 2.59613 2.60257 2.61393 2.62447 2.63183 Alpha virt. eigenvalues -- 2.63575 2.63921 2.64096 2.65719 2.66331 Alpha virt. eigenvalues -- 2.66873 2.68058 2.69506 2.70008 2.70692 Alpha virt. eigenvalues -- 2.71854 2.74329 2.76265 2.76965 2.77901 Alpha virt. eigenvalues -- 2.80554 2.81647 2.82532 2.82952 2.83102 Alpha virt. eigenvalues -- 2.84686 2.87179 2.88824 2.90615 2.93708 Alpha virt. eigenvalues -- 2.95245 2.96005 2.97406 2.98480 3.04156 Alpha virt. eigenvalues -- 3.04738 3.06708 3.07169 3.09132 3.12393 Alpha virt. eigenvalues -- 3.14413 3.16505 3.18225 3.18991 3.21062 Alpha virt. eigenvalues -- 3.25153 3.26415 3.30590 3.33027 3.35866 Alpha virt. eigenvalues -- 3.38795 3.41180 3.41927 3.44347 3.44772 Alpha virt. eigenvalues -- 3.48827 3.51168 3.51658 3.57276 3.67673 Alpha virt. eigenvalues -- 3.79628 3.83495 3.94824 4.03804 4.04758 Alpha virt. eigenvalues -- 4.05947 4.08945 4.11715 4.13004 4.15035 Alpha virt. eigenvalues -- 4.15323 4.17484 4.18806 4.22614 4.23161 Alpha virt. eigenvalues -- 4.28954 4.32460 4.34457 4.38543 4.41917 Alpha virt. eigenvalues -- 4.42576 4.43291 4.47243 4.53852 4.62769 Alpha virt. eigenvalues -- 4.64869 4.71280 4.78615 4.90655 5.21789 Alpha virt. eigenvalues -- 5.51384 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.236981 -0.000000 -0.000003 0.022912 -0.000746 0.000000 2 F -0.000000 9.102511 0.000000 0.000000 0.000000 0.000000 3 F -0.000003 0.000000 9.141140 0.000010 0.000001 -0.000000 4 O 0.022912 0.000000 0.000010 8.205006 0.288501 -0.000055 5 H -0.000746 0.000000 0.000001 0.288501 0.379091 0.000004 6 N 0.000000 0.000000 -0.000000 -0.000055 0.000004 6.766258 7 N 0.000000 0.000000 -0.000058 0.000107 0.000001 -0.067257 8 N -0.000032 -0.000000 -0.000362 -0.002253 -0.000199 -0.076031 9 N -0.074358 -0.000000 -0.000006 0.000233 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 0.448061 12 C 0.000002 -0.000000 -0.000009 0.003891 -0.000319 0.505543 13 C -0.000005 0.000000 -0.003396 -0.067966 0.008330 0.005675 14 C -0.002289 -0.000020 -0.001825 0.198540 -0.024964 -0.000044 15 C 0.000895 0.004332 -0.062662 -0.035546 -0.005853 -0.000083 16 C -0.000029 -0.041346 0.002087 -0.003960 0.004668 -0.000194 17 C -0.000010 0.274868 0.000108 0.000899 -0.000008 -0.000010 18 C 0.000001 -0.042457 0.001935 -0.000007 -0.000032 0.000000 19 C -0.000003 0.004077 -0.039267 -0.000079 0.000009 0.000001 20 C -0.000069 0.000045 0.244308 0.002498 0.000389 0.000010 21 C -0.075221 0.000000 -0.002808 -0.056021 -0.003809 -0.000000 22 C 0.264451 0.000000 0.000811 -0.007991 0.001249 0.000000 23 C 0.307093 0.000000 0.000000 0.000610 -0.000151 0.000000 24 C -0.072401 0.000000 -0.000000 0.000024 -0.000002 0.000000 25 C 0.001914 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000138 -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 0.000139 -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 -0.041349 33 H 0.000035 -0.000000 0.000000 0.004297 -0.000159 -0.029835 34 H -0.000068 -0.000834 -0.000015 0.007232 0.001029 0.000004 35 H -0.000000 0.000151 -0.000009 -0.000000 -0.000000 0.000000 36 H 0.004301 -0.000000 0.018684 0.002669 -0.000034 -0.000000 37 H -0.027765 0.000000 0.000000 -0.000000 0.000000 0.000000 38 H 0.000007 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 0.000088 0.000000 0.000000 0.000000 -0.000000 0.000000 42 H -0.000024 -0.000000 0.013340 0.002861 -0.000196 -0.000172 43 H 0.000982 -0.000000 0.000149 -0.001422 -0.000287 0.000118 7 8 9 10 11 12 1 S 0.000000 -0.000032 -0.074358 -0.000000 -0.000000 0.000002 2 F 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 3 F -0.000058 -0.000362 -0.000006 0.000000 0.000006 -0.000009 4 O 0.000107 -0.002253 0.000233 0.000000 0.000007 0.003891 5 H 0.000001 -0.000199 0.000005 0.000000 0.000001 -0.000319 6 N -0.067257 -0.076031 -0.000000 0.000000 0.448061 0.505543 7 N 6.796886 0.278687 -0.000000 0.000000 0.465933 -0.103736 8 N 0.278687 6.753317 0.000000 0.000000 -0.113734 0.371317 9 N -0.000000 0.000000 6.941400 -0.000000 0.000000 -0.000000 10 N 0.000000 0.000000 -0.000000 6.733474 0.000000 0.000000 11 C 0.465933 -0.113734 0.000000 0.000000 4.715665 -0.124942 12 C -0.103736 0.371317 -0.000000 0.000000 -0.124942 4.706924 13 C -0.052093 0.232872 -0.000026 -0.000000 0.009068 -0.042104 14 C -0.001394 -0.044794 0.002684 -0.000000 -0.000078 -0.001725 15 C 0.000905 -0.005475 -0.000087 -0.000000 0.000328 0.000359 16 C -0.000642 0.003869 -0.000000 0.000000 0.000153 0.001656 17 C 0.000032 -0.000123 -0.000000 0.000000 0.000075 0.000017 18 C -0.000040 0.000030 0.000000 0.000000 -0.000003 0.000001 19 C -0.000041 -0.000205 -0.000001 0.000000 -0.000009 -0.000011 20 C 0.003449 -0.001955 -0.000021 0.000000 0.000062 -0.000028 21 C -0.000114 0.004852 -0.047835 0.000000 0.000001 0.000266 22 C -0.000001 -0.000006 0.374074 0.000000 -0.000000 -0.000003 23 C -0.000000 -0.000000 -0.111621 -0.000000 -0.000000 -0.000000 24 C -0.000000 -0.000000 0.461908 -0.000000 -0.000000 0.000000 25 C -0.000000 0.000000 -0.063791 0.000013 -0.000000 -0.000000 26 C 0.000000 -0.000000 0.005076 -0.000091 -0.000000 -0.000000 27 C -0.000000 0.000000 -0.000123 -0.000118 0.000000 0.000000 28 C -0.000000 -0.000000 -0.000004 -0.098273 0.000000 0.000000 29 C -0.000000 0.000000 0.000636 -0.000063 0.000000 -0.000000 30 C 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-0.031362 0.531045 4.877587 0.492523 30 C 0.499868 -0.064806 -0.045414 -0.039263 0.492523 4.972428 31 C 0.001109 0.005122 -0.041009 0.244841 -0.041264 0.004748 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 -0.004696 0.002263 0.000075 0.000001 0.000001 -0.000168 38 H -0.035187 0.373484 -0.030195 0.003328 0.000504 0.004252 39 H 0.002596 -0.027760 0.379810 -0.037851 0.003740 0.000534 40 H 0.002743 0.000469 0.003820 -0.038853 0.380524 -0.027668 41 H -0.038351 0.004276 0.000442 0.003396 -0.032438 0.377701 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 -0.000068 -0.000000 0.004301 2 F 0.000000 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0.006117 0.366698 -0.000016 19 C -0.000000 0.000000 0.000000 -0.000022 -0.031234 0.000179 20 C 0.000000 -0.000000 -0.000004 0.003348 0.002850 -0.000303 21 C -0.000000 -0.000000 0.000037 0.000561 0.000003 0.348824 22 C 0.000000 -0.000000 -0.000000 -0.000015 -0.000000 -0.026497 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 0.000423 25 C 0.001109 -0.000000 -0.000000 -0.000000 0.000000 -0.000013 26 C 0.005122 0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.041009 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.244841 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.041264 -0.000000 -0.000000 -0.000000 0.000000 0.000000 30 C 0.004748 -0.000000 -0.000000 0.000000 -0.000000 -0.000005 31 C 4.669582 0.000000 0.000000 -0.000000 0.000000 0.000000 32 H 0.000000 0.509819 -0.000105 0.000000 0.000000 -0.000000 33 H 0.000000 -0.000105 0.479242 0.000052 0.000000 -0.000001 34 H -0.000000 0.000000 0.000052 0.536348 -0.000138 -0.000025 35 H 0.000000 0.000000 0.000000 -0.000138 0.547114 0.000000 36 H 0.000000 -0.000000 -0.000001 -0.000025 0.000000 0.471010 37 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 38 H -0.000200 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H -0.005215 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.005373 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 -0.000089 0.000000 -0.000000 0.000433 43 H 0.000000 0.000005 0.001058 -0.000007 -0.000000 0.000126 37 38 39 40 41 42 1 S -0.027765 0.000007 -0.000000 -0.000000 0.000088 -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 0.013340 4 O -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.002861 5 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000196 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000172 7 N 0.000000 0.000000 0.000000 0.000000 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24 C -0.006330 -0.010324 -0.000166 -0.000158 -0.011240 0.000000 25 C -0.004696 -0.035187 0.002596 0.002743 -0.038351 0.000000 26 C 0.002263 0.373484 -0.027760 0.000469 0.004276 0.000000 27 C 0.000075 -0.030195 0.379810 0.003820 0.000442 -0.000000 28 C 0.000001 0.003328 -0.037851 -0.038853 0.003396 0.000000 29 C 0.000001 0.000504 0.003740 0.380524 -0.032438 -0.000000 30 C -0.000168 0.004252 0.000534 -0.027668 0.377701 -0.000000 31 C 0.000000 -0.000200 -0.005215 -0.005373 -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 -0.000089 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 0.000433 37 H 0.443794 0.002500 -0.000002 0.000000 -0.000008 0.000000 38 H 0.002500 0.531921 -0.004150 0.000014 -0.000127 0.000000 39 H -0.000002 -0.004150 0.511349 -0.000126 0.000014 0.000000 40 H 0.000000 0.000014 -0.000126 0.511085 -0.003998 0.000000 41 H -0.000008 -0.000127 0.000014 -0.003998 0.509650 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.485750 43 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.017458 43 1 S 0.000982 2 F -0.000000 3 F 0.000149 4 O -0.001422 5 H -0.000287 6 N 0.000118 7 N 0.002521 8 N -0.036629 9 N -0.000025 10 N 0.000000 11 C -0.000212 12 C -0.000961 13 C 0.386308 14 C -0.040498 15 C 0.005802 16 C 0.000003 17 C -0.000000 18 C -0.000000 19 C -0.000000 20 C 0.000020 21 C -0.002477 22 C 0.001061 23 C -0.000002 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 0.001058 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 -0.017458 43 H 0.509556 Mulliken charges: 1 1 S 0.413070 2 F -0.301327 3 F -0.312160 4 O -0.564996 5 H 0.353479 6 N -0.510644 7 N -0.282745 8 N -0.298366 9 N -0.498102 10 N -0.520313 11 C 0.189848 12 C 0.282087 13 C -0.072876 14 C 0.150036 15 C -0.006859 16 C -0.235651 17 C 0.353112 18 C -0.229851 19 C -0.166186 20 C 0.303451 21 C -0.077520 22 C 0.048147 23 C -0.358449 24 C 0.290739 25 C 0.054477 26 C -0.152086 27 C -0.114296 28 C 0.048384 29 C -0.108063 30 C -0.134391 31 C 0.283421 32 H 0.164110 33 H 0.185510 34 H 0.156734 35 H 0.153310 36 H 0.213820 37 H 0.223066 38 H 0.159895 39 H 0.176686 40 H 0.177009 41 H 0.175027 42 H 0.197193 43 H 0.192270 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.413070 2 F -0.301327 3 F -0.312160 4 O -0.211517 6 N -0.510644 7 N -0.282745 8 N -0.298366 9 N -0.498102 10 N -0.520313 11 C 0.353958 12 C 0.467597 13 C 0.316587 14 C 0.150036 15 C -0.006859 16 C -0.078917 17 C 0.353112 18 C -0.076541 19 C -0.166186 20 C 0.303451 21 C 0.136300 22 C 0.048147 23 C -0.135383 24 C 0.290739 25 C 0.054477 26 C 0.007809 27 C 0.062390 28 C 0.048384 29 C 0.068945 30 C 0.040635 31 C 0.283421 Electronic spatial extent (au): = 101903.5583 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2057 Y= -8.6913 Z= 5.7301 Tot= 10.4123 Quadrupole moment (field-independent basis, Debye-Ang): XX= -183.2331 YY= -305.0990 ZZ= -184.8058 XY= -8.4491 XZ= 36.1647 YZ= -36.4971 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 41.1462 YY= -80.7197 ZZ= 39.5735 XY= -8.4491 XZ= 36.1647 YZ= -36.4971 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1154.4163 YYY= -5518.8288 ZZZ= -5129.2105 XYY= -523.2098 XXY= -1395.8176 XXZ= -1158.2564 XZZ= 44.0678 YZZ= -2284.2275 YYZ= -2001.6155 XYZ= 187.7762 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7844.3528 YYYY= -79433.9918 ZZZZ= -109044.0583 XXXY= -8336.9276 XXXZ= -5448.6911 YYYX= -10122.8483 YYYZ= -37313.4713 ZZZX= -1181.9377 ZZZY= -50912.8189 XXYY= -12350.0350 XXZZ= -12480.6335 YYZZ= -35082.6035 XXYZ= -9038.5264 YYXZ= -953.8488 ZZXY= -81.2357 N-N= 2.801384362757D+03 E-N=-9.707701556884D+03 KE= 1.741013658892D+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=chloroform)\\gaussian input\\0,1\S,2.18830641 82,5.3478290867,7.7228566075\F,-0.3440947426,7.4229101375,1.45328147\F ,2.9500138145,10.1667244656,4.8099915735\O,2.7195221309,5.9274539234,5 .0379735162\H,1.7714613743,5.7428075402,4.9945422003\N,5.1792300418,6. 0805745164,1.6286994716\N,4.9192591213,8.1446633076,2.5206717301\N,4.7 505434807,7.1924804666,3.4659498946\N,1.8797333343,7.7195987071,8.7495 088129\N,-0.0966062423,9.1604615132,15.950380278\C,5.1737954974,7.4271 1336,1.4414880067\C,4.9049175676,5.9720636413,2.9153224418\C,4.4133744 772,7.5452047996,4.8221363278\C,2.9128271759,7.320034069,5.13417425\C, 2.0120120404,8.1040899927,4.1187027866\C,1.1960846938,7.4028832031,3.2 249268796\C,0.4354836324,8.1123656785,2.3064372857\C,0.4084437138,9.50 97718132,2.2960619439\C,1.2484105394,10.1835075318,3.1582370271\C,2.04 72910194,9.4967611023,4.0291162775\C,2.5608261216,7.8397028023,6.47136 24004\C,2.2015939496,7.1171913931,7.5958721785\C,1.7533370136,5.496160 6291,9.3490349318\C,1.6358904195,6.8390373986,9.7312223709\C,1.2665707 655,7.3146914021,11.0740621439\C,1.0785974302,6.4276249309,12.14305219 49\C,0.7278458872,6.8980306148,13.3987533464\C,0.5601387909,8.27445529 81,13.6039961123\C,0.7480932472,9.170785771,12.5421951791\C,1.09825257 35,8.6898741434,11.2910582855\C,0.1980021014,8.7634837445,14.898065361 3\H,5.3688464235,7.8936247623,0.4852903905\H,4.8096124501,5.0586351184 ,3.484118578\H,1.179775074,6.3203632195,3.1829765812\H,-0.3136648423,1 0.013223266,1.6543179679\H,2.5732695305,8.9169845032,6.6003039028\H,1. 5947977233,4.6137218647,9.9538406521\H,1.2093935468,5.3594578326,12.00 72027876\H,0.5846815836,6.2066853003,14.2219111657\H,0.6183081045,10.2 354409318,12.7035522836\H,1.245107878,9.3751459725,10.4638794734\H,4.6 698877108,8.5931634243,4.9625508492\H,4.9958274284,6.9292158208,5.5119 200816\\Version=ES64L-G16RevA.03\HF=-1753.5401766\RMSD=9.639e-10\RMSF= 5.827e-07\Dipole=0.0809362,-3.4194231,2.2544098\Quadrupole=30.5911649, -60.0130914,29.4219265,-6.2816667,26.8875746,-27.134695\PG=C01 [X(C21H 13F2N5O1S1)]\\@ THERE IS NO SCIENCE WITHOUT FANCY, NOR ART WITHOUT FACTS. -- VLADIMIR NABAKOV Job cpu time: 0 days 14 hours 25 minutes 34.0 seconds. Elapsed time: 0 days 3 hours 36 minutes 40.8 seconds. File lengths (MBytes): RWF= 271 Int= 0 D2E= 0 Chk= 26 Scr= 1 Normal termination of Gaussian 16 at Sun Feb 26 11:18:22 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-83015.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,2.1883064182,5.3478290867,7.7228566075 F,0,-0.3440947426,7.4229101375,1.45328147 F,0,2.9500138145,10.1667244656,4.8099915735 O,0,2.7195221309,5.9274539234,5.0379735162 H,0,1.7714613743,5.7428075402,4.9945422003 N,0,5.1792300418,6.0805745164,1.6286994716 N,0,4.9192591213,8.1446633076,2.5206717301 N,0,4.7505434807,7.1924804666,3.4659498946 N,0,1.8797333343,7.7195987071,8.7495088129 N,0,-0.0966062423,9.1604615132,15.950380278 C,0,5.1737954974,7.42711336,1.4414880067 C,0,4.9049175676,5.9720636413,2.9153224418 C,0,4.4133744772,7.5452047996,4.8221363278 C,0,2.9128271759,7.320034069,5.13417425 C,0,2.0120120404,8.1040899927,4.1187027866 C,0,1.1960846938,7.4028832031,3.2249268796 C,0,0.4354836324,8.1123656785,2.3064372857 C,0,0.4084437138,9.5097718132,2.2960619439 C,0,1.2484105394,10.1835075318,3.1582370271 C,0,2.0472910194,9.4967611023,4.0291162775 C,0,2.5608261216,7.8397028023,6.4713624004 C,0,2.2015939496,7.1171913931,7.5958721785 C,0,1.7533370136,5.4961606291,9.3490349318 C,0,1.6358904195,6.8390373986,9.7312223709 C,0,1.2665707655,7.3146914021,11.0740621439 C,0,1.0785974302,6.4276249309,12.1430521949 C,0,0.7278458872,6.8980306148,13.3987533464 C,0,0.5601387909,8.2744552981,13.6039961123 C,0,0.7480932472,9.170785771,12.5421951791 C,0,1.0982525735,8.6898741434,11.2910582855 C,0,0.1980021014,8.7634837445,14.8980653613 H,0,5.3688464235,7.8936247623,0.4852903905 H,0,4.8096124501,5.0586351184,3.484118578 H,0,1.179775074,6.3203632195,3.1829765812 H,0,-0.3136648423,10.013223266,1.6543179679 H,0,2.5732695305,8.9169845032,6.6003039028 H,0,1.5947977233,4.6137218647,9.9538406521 H,0,1.2093935468,5.3594578326,12.0072027876 H,0,0.5846815836,6.2066853003,14.2219111657 H,0,0.6183081045,10.2354409318,12.7035522836 H,0,1.245107878,9.3751459725,10.4638794734 H,0,4.6698877108,8.5931634243,4.9625508492 H,0,4.9958274284,6.9292158208,5.5119200816 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.774 calculate D2E/DX2 analytically ! ! R2 R(1,23) 1.6899 calculate D2E/DX2 analytically ! ! R3 R(2,17) 1.3457 calculate D2E/DX2 analytically ! ! R4 R(3,20) 1.3688 calculate D2E/DX2 analytically ! ! R5 R(4,5) 0.9669 calculate D2E/DX2 analytically ! ! R6 R(4,14) 1.4092 calculate D2E/DX2 analytically ! ! R7 R(6,11) 1.3595 calculate D2E/DX2 analytically ! ! R8 R(6,12) 1.32 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.3523 calculate D2E/DX2 analytically ! ! R10 R(7,11) 1.3207 calculate D2E/DX2 analytically ! ! R11 R(8,12) 1.3478 calculate D2E/DX2 analytically ! ! R12 R(8,13) 1.4413 calculate D2E/DX2 analytically ! ! R13 R(9,22) 1.3407 calculate D2E/DX2 analytically ! ! R14 R(9,24) 1.3411 calculate D2E/DX2 analytically ! ! R15 R(10,31) 1.1626 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) 1.5491 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) 1.5676 calculate D2E/DX2 analytically ! ! R22 R(14,21) 1.4772 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) 1.3977 calculate D2E/DX2 analytically ! ! R28 R(18,19) 1.3794 calculate D2E/DX2 analytically ! ! R29 R(18,35) 1.0894 calculate D2E/DX2 analytically ! ! R30 R(19,20) 1.3668 calculate D2E/DX2 analytically ! ! R31 R(21,22) 1.384 calculate D2E/DX2 analytically ! ! R32 R(21,36) 1.085 calculate D2E/DX2 analytically ! ! R33 R(23,24) 1.4011 calculate D2E/DX2 analytically ! ! R34 R(23,37) 1.0815 calculate D2E/DX2 analytically ! ! R35 R(24,25) 1.4717 calculate D2E/DX2 analytically ! ! R36 R(25,26) 1.4018 calculate D2E/DX2 analytically ! ! R37 R(25,30) 1.4023 calculate D2E/DX2 analytically ! ! R38 R(26,27) 1.386 calculate D2E/DX2 analytically ! ! R39 R(26,38) 1.0847 calculate D2E/DX2 analytically ! ! R40 R(27,28) 1.4017 calculate D2E/DX2 analytically ! ! R41 R(27,39) 1.0845 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) 1.3854 calculate D2E/DX2 analytically ! ! R45 R(29,40) 1.0846 calculate D2E/DX2 analytically ! ! R46 R(30,41) 1.0842 calculate D2E/DX2 analytically ! ! A1 A(22,1,23) 89.041 calculate D2E/DX2 analytically ! ! A2 A(5,4,14) 109.044 calculate D2E/DX2 analytically ! ! A3 A(11,6,12) 102.4046 calculate D2E/DX2 analytically ! ! A4 A(8,7,11) 102.2791 calculate D2E/DX2 analytically ! ! A5 A(7,8,12) 109.7383 calculate D2E/DX2 analytically ! ! A6 A(7,8,13) 120.9716 calculate D2E/DX2 analytically ! ! A7 A(12,8,13) 129.259 calculate D2E/DX2 analytically ! ! A8 A(22,9,24) 112.2418 calculate D2E/DX2 analytically ! ! A9 A(6,11,7) 115.2374 calculate D2E/DX2 analytically ! ! A10 A(6,11,32) 123.243 calculate D2E/DX2 analytically ! ! A11 A(7,11,32) 121.5182 calculate D2E/DX2 analytically ! ! A12 A(6,12,8) 110.3396 calculate D2E/DX2 analytically ! ! A13 A(6,12,33) 126.946 calculate D2E/DX2 analytically ! ! A14 A(8,12,33) 122.7143 calculate D2E/DX2 analytically ! ! A15 A(8,13,14) 112.3688 calculate D2E/DX2 analytically ! ! A16 A(8,13,42) 107.578 calculate D2E/DX2 analytically ! ! A17 A(8,13,43) 109.3454 calculate D2E/DX2 analytically ! ! A18 A(14,13,42) 110.0224 calculate D2E/DX2 analytically ! ! A19 A(14,13,43) 107.8888 calculate D2E/DX2 analytically ! ! A20 A(42,13,43) 109.6196 calculate D2E/DX2 analytically ! ! A21 A(4,14,13) 105.234 calculate D2E/DX2 analytically ! ! A22 A(4,14,15) 111.7902 calculate D2E/DX2 analytically ! ! A23 A(4,14,21) 112.1328 calculate D2E/DX2 analytically ! ! A24 A(13,14,15) 110.6983 calculate D2E/DX2 analytically ! ! A25 A(13,14,21) 111.2251 calculate D2E/DX2 analytically ! ! A26 A(15,14,21) 105.8731 calculate D2E/DX2 analytically ! ! A27 A(14,15,16) 119.8956 calculate D2E/DX2 analytically ! ! A28 A(14,15,20) 121.7368 calculate D2E/DX2 analytically ! ! A29 A(16,15,20) 118.2865 calculate D2E/DX2 analytically ! ! A30 A(15,16,17) 119.1045 calculate D2E/DX2 analytically ! ! A31 A(15,16,34) 122.3053 calculate D2E/DX2 analytically ! ! A32 A(17,16,34) 118.4878 calculate D2E/DX2 analytically ! ! A33 A(2,17,16) 118.3737 calculate D2E/DX2 analytically ! ! A34 A(2,17,18) 119.7561 calculate D2E/DX2 analytically ! ! A35 A(16,17,18) 121.7828 calculate D2E/DX2 analytically ! ! A36 A(17,18,19) 118.1573 calculate D2E/DX2 analytically ! ! A37 A(17,18,35) 118.636 calculate D2E/DX2 analytically ! ! A38 A(19,18,35) 123.1007 calculate D2E/DX2 analytically ! ! A39 A(18,19,20) 120.5796 calculate D2E/DX2 analytically ! ! A40 A(3,20,15) 117.9276 calculate D2E/DX2 analytically ! ! A41 A(3,20,19) 120.2009 calculate D2E/DX2 analytically ! ! A42 A(15,20,19) 121.8268 calculate D2E/DX2 analytically ! ! A43 A(14,21,22) 127.8564 calculate D2E/DX2 analytically ! ! A44 A(14,21,36) 117.0087 calculate D2E/DX2 analytically ! ! A45 A(22,21,36) 115.1329 calculate D2E/DX2 analytically ! ! A46 A(1,22,9) 112.6299 calculate D2E/DX2 analytically ! ! A47 A(1,22,21) 125.5052 calculate D2E/DX2 analytically ! ! A48 A(9,22,21) 121.7951 calculate D2E/DX2 analytically ! ! A49 A(1,23,24) 111.6042 calculate D2E/DX2 analytically ! ! A50 A(1,23,37) 120.2827 calculate D2E/DX2 analytically ! ! A51 A(24,23,37) 128.1112 calculate D2E/DX2 analytically ! ! A52 A(9,24,23) 114.4799 calculate D2E/DX2 analytically ! ! A53 A(9,24,25) 120.0886 calculate D2E/DX2 analytically ! ! A54 A(23,24,25) 125.4286 calculate D2E/DX2 analytically ! ! A55 A(24,25,26) 121.6653 calculate D2E/DX2 analytically ! ! A56 A(24,25,30) 119.2261 calculate D2E/DX2 analytically ! ! A57 A(26,25,30) 119.1086 calculate D2E/DX2 analytically ! ! A58 A(25,26,27) 120.6673 calculate D2E/DX2 analytically ! ! A59 A(25,26,38) 120.7639 calculate D2E/DX2 analytically ! ! A60 A(27,26,38) 118.568 calculate D2E/DX2 analytically ! ! A61 A(26,27,28) 119.7488 calculate D2E/DX2 analytically ! ! A62 A(26,27,39) 120.3128 calculate D2E/DX2 analytically ! ! A63 A(28,27,39) 119.9383 calculate D2E/DX2 analytically ! ! A64 A(27,28,29) 120.052 calculate D2E/DX2 analytically ! ! A65 A(27,28,31) 119.9082 calculate D2E/DX2 analytically ! ! A66 A(29,28,31) 120.0398 calculate D2E/DX2 analytically ! ! A67 A(28,29,30) 119.7259 calculate D2E/DX2 analytically ! ! A68 A(28,29,40) 119.9193 calculate D2E/DX2 analytically ! ! A69 A(30,29,40) 120.3548 calculate D2E/DX2 analytically ! ! A70 A(25,30,29) 120.6972 calculate D2E/DX2 analytically ! ! A71 A(25,30,41) 119.0466 calculate D2E/DX2 analytically ! ! A72 A(29,30,41) 120.2562 calculate D2E/DX2 analytically ! ! A73 L(10,31,28,39,-1) 179.968 calculate D2E/DX2 analytically ! ! A74 L(10,31,28,39,-2) 179.9891 calculate D2E/DX2 analytically ! ! D1 D(23,1,22,9) -0.3362 calculate D2E/DX2 analytically ! ! D2 D(23,1,22,21) 176.6555 calculate D2E/DX2 analytically ! ! D3 D(22,1,23,24) 0.0014 calculate D2E/DX2 analytically ! ! D4 D(22,1,23,37) 179.5464 calculate D2E/DX2 analytically ! ! D5 D(5,4,14,13) -165.4511 calculate D2E/DX2 analytically ! ! D6 D(5,4,14,15) -45.2275 calculate D2E/DX2 analytically ! ! D7 D(5,4,14,21) 73.496 calculate D2E/DX2 analytically ! ! D8 D(12,6,11,7) 0.1454 calculate D2E/DX2 analytically ! ! D9 D(12,6,11,32) 179.7317 calculate D2E/DX2 analytically ! ! D10 D(11,6,12,8) -0.2743 calculate D2E/DX2 analytically ! ! D11 D(11,6,12,33) 179.7712 calculate D2E/DX2 analytically ! ! D12 D(11,7,8,12) -0.2124 calculate D2E/DX2 analytically ! ! D13 D(11,7,8,13) -178.3621 calculate D2E/DX2 analytically ! ! D14 D(8,7,11,6) 0.0403 calculate D2E/DX2 analytically ! ! D15 D(8,7,11,32) -179.5539 calculate D2E/DX2 analytically ! ! D16 D(7,8,12,6) 0.3235 calculate D2E/DX2 analytically ! ! D17 D(7,8,12,33) -179.7198 calculate D2E/DX2 analytically ! ! D18 D(13,8,12,6) 178.2745 calculate D2E/DX2 analytically ! ! D19 D(13,8,12,33) -1.7688 calculate D2E/DX2 analytically ! ! D20 D(7,8,13,14) 102.2446 calculate D2E/DX2 analytically ! ! D21 D(7,8,13,42) -19.0042 calculate D2E/DX2 analytically ! ! D22 D(7,8,13,43) -137.9851 calculate D2E/DX2 analytically ! ! D23 D(12,8,13,14) -75.5059 calculate D2E/DX2 analytically ! ! D24 D(12,8,13,42) 163.2453 calculate D2E/DX2 analytically ! ! D25 D(12,8,13,43) 44.2643 calculate D2E/DX2 analytically ! ! D26 D(24,9,22,1) 0.5899 calculate D2E/DX2 analytically ! ! D27 D(24,9,22,21) -176.5288 calculate D2E/DX2 analytically ! ! D28 D(22,9,24,23) -0.6007 calculate D2E/DX2 analytically ! ! D29 D(22,9,24,25) 179.9799 calculate D2E/DX2 analytically ! ! D30 D(8,13,14,4) 65.2198 calculate D2E/DX2 analytically ! ! D31 D(8,13,14,15) -55.7222 calculate D2E/DX2 analytically ! ! D32 D(8,13,14,21) -173.135 calculate D2E/DX2 analytically ! ! D33 D(42,13,14,4) -174.9418 calculate D2E/DX2 analytically ! ! D34 D(42,13,14,15) 64.1162 calculate D2E/DX2 analytically ! ! D35 D(42,13,14,21) -53.2966 calculate D2E/DX2 analytically ! ! D36 D(43,13,14,4) -55.3939 calculate D2E/DX2 analytically ! ! D37 D(43,13,14,15) -176.3359 calculate D2E/DX2 analytically ! ! D38 D(43,13,14,21) 66.2514 calculate D2E/DX2 analytically ! ! D39 D(4,14,15,16) -2.7233 calculate D2E/DX2 analytically ! ! D40 D(4,14,15,20) -179.3925 calculate D2E/DX2 analytically ! ! D41 D(13,14,15,16) 114.2486 calculate D2E/DX2 analytically ! ! D42 D(13,14,15,20) -62.4206 calculate D2E/DX2 analytically ! ! D43 D(21,14,15,16) -125.1015 calculate D2E/DX2 analytically ! ! D44 D(21,14,15,20) 58.2293 calculate D2E/DX2 analytically ! ! D45 D(4,14,21,22) 6.114 calculate D2E/DX2 analytically ! ! D46 D(4,14,21,36) -173.3386 calculate D2E/DX2 analytically ! ! D47 D(13,14,21,22) -111.4196 calculate D2E/DX2 analytically ! ! D48 D(13,14,21,36) 69.1277 calculate D2E/DX2 analytically ! ! D49 D(15,14,21,22) 128.2734 calculate D2E/DX2 analytically ! ! D50 D(15,14,21,36) -51.1793 calculate D2E/DX2 analytically ! ! D51 D(14,15,16,17) -178.0966 calculate D2E/DX2 analytically ! ! D52 D(14,15,16,34) -1.8321 calculate D2E/DX2 analytically ! ! D53 D(20,15,16,17) -1.3135 calculate D2E/DX2 analytically ! ! D54 D(20,15,16,34) 174.9511 calculate D2E/DX2 analytically ! ! D55 D(14,15,20,3) 3.4114 calculate D2E/DX2 analytically ! ! D56 D(14,15,20,19) -179.0176 calculate D2E/DX2 analytically ! ! D57 D(16,15,20,3) -173.3095 calculate D2E/DX2 analytically ! ! D58 D(16,15,20,19) 4.2616 calculate D2E/DX2 analytically ! ! D59 D(15,16,17,2) 179.9868 calculate D2E/DX2 analytically ! ! D60 D(15,16,17,18) -3.4231 calculate D2E/DX2 analytically ! ! D61 D(34,16,17,2) 3.5788 calculate D2E/DX2 analytically ! ! D62 D(34,16,17,18) -179.8311 calculate D2E/DX2 analytically ! ! D63 D(2,17,18,19) -178.2052 calculate D2E/DX2 analytically ! ! D64 D(2,17,18,35) 5.4193 calculate D2E/DX2 analytically ! ! D65 D(16,17,18,19) 5.2508 calculate D2E/DX2 analytically ! ! D66 D(16,17,18,35) -171.1247 calculate D2E/DX2 analytically ! ! D67 D(17,18,19,20) -2.2928 calculate D2E/DX2 analytically ! ! D68 D(35,18,19,20) 173.9095 calculate D2E/DX2 analytically ! ! D69 D(18,19,20,3) 175.0768 calculate D2E/DX2 analytically ! ! D70 D(18,19,20,15) -2.4401 calculate D2E/DX2 analytically ! ! D71 D(14,21,22,1) 4.551 calculate D2E/DX2 analytically ! ! D72 D(14,21,22,9) -178.7163 calculate D2E/DX2 analytically ! ! D73 D(36,21,22,1) -175.9877 calculate D2E/DX2 analytically ! ! D74 D(36,21,22,9) 0.7451 calculate D2E/DX2 analytically ! ! D75 D(1,23,24,9) 0.3383 calculate D2E/DX2 analytically ! ! D76 D(1,23,24,25) 179.7217 calculate D2E/DX2 analytically ! ! D77 D(37,23,24,9) -179.1624 calculate D2E/DX2 analytically ! ! D78 D(37,23,24,25) 0.2211 calculate D2E/DX2 analytically ! ! D79 D(9,24,25,26) -176.3297 calculate D2E/DX2 analytically ! ! D80 D(9,24,25,30) 3.6647 calculate D2E/DX2 analytically ! ! D81 D(23,24,25,26) 4.3188 calculate D2E/DX2 analytically ! ! D82 D(23,24,25,30) -175.6868 calculate D2E/DX2 analytically ! ! D83 D(24,25,26,27) -179.8487 calculate D2E/DX2 analytically ! ! D84 D(24,25,26,38) 0.4751 calculate D2E/DX2 analytically ! ! D85 D(30,25,26,27) 0.1568 calculate D2E/DX2 analytically ! ! D86 D(30,25,26,38) -179.5194 calculate D2E/DX2 analytically ! ! D87 D(24,25,30,29) 179.8649 calculate D2E/DX2 analytically ! ! D88 D(24,25,30,41) -0.0711 calculate D2E/DX2 analytically ! ! D89 D(26,25,30,29) -0.1406 calculate D2E/DX2 analytically ! ! D90 D(26,25,30,41) 179.9235 calculate D2E/DX2 analytically ! ! D91 D(25,26,27,28) -0.0583 calculate D2E/DX2 analytically ! ! D92 D(25,26,27,39) -179.9485 calculate D2E/DX2 analytically ! ! D93 D(38,26,27,28) 179.6249 calculate D2E/DX2 analytically ! ! D94 D(38,26,27,39) -0.2653 calculate D2E/DX2 analytically ! ! D95 D(26,27,28,29) -0.0584 calculate D2E/DX2 analytically ! ! D96 D(26,27,28,31) 179.9863 calculate D2E/DX2 analytically ! ! D97 D(39,27,28,29) 179.8322 calculate D2E/DX2 analytically ! ! D98 D(39,27,28,31) -0.1231 calculate D2E/DX2 analytically ! ! D99 D(27,28,29,30) 0.0745 calculate D2E/DX2 analytically ! ! D100 D(27,28,29,40) -179.9657 calculate D2E/DX2 analytically ! ! D101 D(31,28,29,30) -179.9703 calculate D2E/DX2 analytically ! ! D102 D(31,28,29,40) -0.0105 calculate D2E/DX2 analytically ! ! D103 D(28,29,30,25) 0.026 calculate D2E/DX2 analytically ! ! D104 D(28,29,30,41) 179.9612 calculate D2E/DX2 analytically ! ! D105 D(40,29,30,25) -179.9337 calculate D2E/DX2 analytically ! ! D106 D(40,29,30,41) 0.0015 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 2.188306 5.347829 7.722857 2 9 0 -0.344095 7.422910 1.453281 3 9 0 2.950014 10.166724 4.809992 4 8 0 2.719522 5.927454 5.037974 5 1 0 1.771461 5.742808 4.994542 6 7 0 5.179230 6.080575 1.628699 7 7 0 4.919259 8.144663 2.520672 8 7 0 4.750543 7.192480 3.465950 9 7 0 1.879733 7.719599 8.749509 10 7 0 -0.096606 9.160462 15.950380 11 6 0 5.173795 7.427113 1.441488 12 6 0 4.904918 5.972064 2.915322 13 6 0 4.413374 7.545205 4.822136 14 6 0 2.912827 7.320034 5.134174 15 6 0 2.012012 8.104090 4.118703 16 6 0 1.196085 7.402883 3.224927 17 6 0 0.435484 8.112366 2.306437 18 6 0 0.408444 9.509772 2.296062 19 6 0 1.248411 10.183508 3.158237 20 6 0 2.047291 9.496761 4.029116 21 6 0 2.560826 7.839703 6.471362 22 6 0 2.201594 7.117191 7.595872 23 6 0 1.753337 5.496161 9.349035 24 6 0 1.635890 6.839037 9.731222 25 6 0 1.266571 7.314691 11.074062 26 6 0 1.078597 6.427625 12.143052 27 6 0 0.727846 6.898031 13.398753 28 6 0 0.560139 8.274455 13.603996 29 6 0 0.748093 9.170786 12.542195 30 6 0 1.098253 8.689874 11.291058 31 6 0 0.198002 8.763484 14.898065 32 1 0 5.368846 7.893625 0.485290 33 1 0 4.809612 5.058635 3.484119 34 1 0 1.179775 6.320363 3.182977 35 1 0 -0.313665 10.013223 1.654318 36 1 0 2.573270 8.916985 6.600304 37 1 0 1.594798 4.613722 9.953841 38 1 0 1.209394 5.359458 12.007203 39 1 0 0.584682 6.206685 14.221911 40 1 0 0.618308 10.235441 12.703552 41 1 0 1.245108 9.375146 10.463879 42 1 0 4.669888 8.593163 4.962551 43 1 0 4.995827 6.929216 5.511920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072948 0.000000 3 F 5.682142 5.444922 0.000000 4 O 2.797633 4.946934 4.251649 0.000000 5 H 2.788094 4.454082 4.581930 0.966850 0.000000 6 N 6.827979 5.686805 5.637965 4.206752 4.801653 7 N 6.507159 5.418777 3.634232 4.011442 4.668788 8 N 5.299911 5.482634 3.727530 2.862970 3.648709 9 N 2.602791 7.633372 4.759593 4.206248 4.244903 10 N 9.351424 14.602952 11.593219 11.724485 11.627572 11 C 7.258937 5.517904 4.878267 4.605122 5.199707 12 C 5.557160 5.638674 5.000660 3.046899 3.767527 13 C 4.265392 5.830751 3.002322 2.352199 3.202821 14 C 3.334036 4.916004 2.865331 1.409220 1.951885 15 C 4.540702 3.622115 2.369006 2.466450 2.529944 16 C 5.043721 2.347612 3.636965 2.790142 2.493682 17 C 6.328716 1.345721 4.100126 4.177554 3.824337 18 C 7.066808 2.373096 3.634695 5.068744 4.830076 19 C 6.715872 3.614394 2.371503 4.879710 4.833779 20 C 5.556729 4.080994 1.368768 3.769568 3.885910 21 C 2.813262 5.813211 2.885594 2.395096 2.683480 22 C 1.773963 6.656231 4.197727 2.868200 2.973359 23 C 1.689869 8.393718 6.621867 4.439006 4.361510 24 C 2.561718 8.531445 6.084319 4.902227 4.863768 25 C 3.993585 9.755274 7.085665 6.361593 6.299706 26 C 4.683539 10.829859 8.441377 7.309237 7.214585 27 C 6.062332 12.004951 9.454587 8.649360 8.547189 28 C 6.767856 12.214034 9.307347 9.140465 9.055343 29 C 6.317851 11.278828 8.101069 8.409463 8.352567 30 C 5.008947 10.023344 6.900314 7.025706 6.984592 31 C 8.192169 13.522323 10.550445 10.565157 10.472823 32 H 8.305376 5.813456 5.451676 5.622426 6.156342 33 H 4.992172 6.022856 5.595411 2.745503 3.461190 34 H 4.751154 2.555315 4.536013 2.442583 1.991340 35 H 8.053131 2.598281 4.542404 6.110880 5.808726 36 H 3.761275 6.102058 2.215627 3.376323 3.646473 37 H 2.422490 9.160259 7.689709 5.211204 5.089272 38 H 4.394773 10.865377 8.828331 7.153549 7.045586 39 H 6.748849 12.860005 10.481457 9.432933 9.314932 40 H 7.152690 11.636372 8.231031 9.040738 8.996797 41 H 4.962067 9.355622 5.958167 6.595524 6.586697 42 H 4.930490 6.230930 2.336094 3.303880 4.065271 43 H 3.907838 6.725403 3.893523 2.531742 3.474447 6 7 8 9 10 6 N 0.000000 7 N 2.263551 0.000000 8 N 2.189885 1.352282 0.000000 9 N 8.017419 6.943904 6.036174 0.000000 10 N 15.570186 14.371772 13.536204 7.604903 0.000000 11 C 1.359502 1.320721 2.081500 8.021444 15.533499 12 C 1.320008 2.208199 1.347753 6.800246 14.321098 13 C 3.595791 2.431462 1.441298 4.676965 12.115560 14 C 4.354445 3.396495 2.485245 3.781214 11.376914 15 C 4.508437 3.317745 2.959168 4.648623 12.064443 16 C 4.490199 3.861119 3.568829 5.575723 12.911131 17 C 5.204866 4.489007 4.561842 6.614627 13.694481 18 C 5.913135 4.718202 5.058884 6.856850 13.668120 19 C 5.884291 4.247176 4.615828 6.142616 12.903280 20 C 5.219327 3.514509 3.596448 5.046631 12.117175 21 C 5.779443 4.611200 3.774422 2.380812 9.932680 22 C 6.748929 5.847996 4.853769 1.340659 8.902499 23 C 8.466514 7.978983 6.816996 2.306314 7.773490 24 C 8.875889 8.029770 7.005685 1.341122 6.860647 25 C 10.297904 9.337637 8.368774 2.437923 5.389211 26 C 11.291025 10.501862 9.453058 3.718488 4.831692 27 C 12.610203 11.724108 10.720512 4.859763 3.508435 28 C 13.021400 11.910452 11.023164 5.061150 2.592651 29 C 12.177388 10.903324 10.114916 4.215569 3.511317 30 C 10.808515 9.582120 8.764345 2.830481 4.833055 31 C 14.425211 13.261715 12.405118 6.459308 1.162649 32 H 2.151857 2.099506 3.123817 8.972263 16.451293 33 H 2.150246 3.234783 2.134740 6.587052 14.010840 34 H 4.297548 4.213129 3.686604 5.782221 13.141610 35 H 6.755611 5.623662 6.073286 7.772608 14.323118 36 H 6.289126 4.769019 4.187912 2.556131 9.726842 37 H 9.181927 8.875336 7.661687 3.343363 7.713117 38 H 11.135212 10.560054 9.426172 4.078258 5.630445 39 H 13.405773 12.627879 11.576567 5.823509 3.489492 40 H 12.677432 11.249915 10.567321 4.853361 3.494077 41 H 10.217237 8.837874 8.125462 2.466304 5.652254 42 H 4.205603 2.495218 2.051398 4.784258 11.990567 43 H 3.979099 3.229666 2.077370 4.562535 11.826783 11 12 13 14 15 11 C 0.000000 12 C 2.088457 0.000000 13 C 3.467127 2.520382 0.000000 14 C 4.331209 3.272423 1.549100 0.000000 15 C 4.197934 3.789797 2.563925 1.567608 0.000000 16 C 4.359292 3.987297 3.594758 2.568909 1.398665 17 C 4.865111 4.992742 4.740678 3.842020 2.402044 18 C 5.270326 5.754749 5.126407 4.372845 2.805244 19 C 5.094466 5.582590 4.443670 3.856694 2.414448 20 C 4.555688 4.672265 3.167934 2.590067 1.395995 21 C 5.683087 4.650619 2.497721 1.477170 2.430248 22 C 6.841526 5.525108 3.573343 2.570400 3.619477 23 C 8.829350 7.179944 5.636239 4.736664 5.850178 24 C 9.032292 7.608855 5.684384 4.795287 5.765605 25 C 10.395457 9.033562 7.003006 6.163802 7.039592 26 C 11.501874 9.999963 8.121917 7.299669 8.250575 27 C 12.768030 11.322882 9.357367 8.558943 9.445793 28 C 13.035736 11.765452 9.617707 8.842169 9.597278 29 C 12.076959 10.963015 8.699202 7.936632 8.584320 30 C 10.733995 9.593234 7.358482 6.563259 7.254018 31 C 14.409160 13.173200 10.989901 10.236571 10.950803 32 H 1.081662 3.132520 4.454498 5.288966 4.951194 33 H 3.148755 1.080261 2.851372 3.381479 4.183785 34 H 4.495540 3.750952 3.826650 2.794635 2.179423 35 H 6.070048 6.719725 6.202507 5.456457 3.889313 36 H 5.966224 5.261961 2.903385 2.194330 2.670983 37 H 9.653214 7.895741 6.547699 5.682474 6.812163 38 H 11.472838 9.833335 8.165057 7.347385 8.390807 39 H 13.634098 12.106132 10.237494 9.447051 10.378451 40 H 12.468892 11.504819 9.151864 8.429703 8.954591 41 H 10.031598 9.052949 6.724274 5.950675 6.516517 42 H 3.743191 3.334149 1.087995 2.176597 2.831179 43 H 4.104631 2.768885 1.092930 2.152747 3.496361 16 17 18 19 20 16 C 0.000000 17 C 1.387625 0.000000 18 C 2.433546 1.397706 0.000000 19 C 2.781916 2.382444 1.379424 0.000000 20 C 2.399083 2.735342 2.385260 1.366844 0.000000 21 C 3.548616 4.683805 4.985480 4.265285 2.995685 22 C 4.494200 5.664595 6.085049 5.477541 4.290444 23 C 6.438231 7.627545 8.225706 7.781526 6.662788 24 C 6.545474 7.628222 7.995065 7.385104 6.304503 25 C 7.849947 8.842977 9.088897 8.419663 7.416348 26 C 8.972062 10.000547 10.339824 9.739733 8.728913 27 C 10.197101 11.162417 11.410213 10.767243 9.812463 28 C 10.434996 11.299409 11.376221 10.641056 9.766472 29 C 9.494086 10.295082 10.257364 9.451698 8.617812 30 C 8.168745 9.027524 9.058589 8.270204 7.368008 31 C 11.794472 12.610688 12.625835 11.871958 11.049508 32 H 5.015813 5.263316 5.522356 5.419059 5.114829 33 H 4.315120 5.463077 6.371372 6.249214 5.255892 34 H 1.083455 2.129217 3.399102 3.863833 3.399712 35 H 3.400005 2.144701 1.089376 2.175051 3.388291 36 H 3.947444 4.863623 4.854314 3.899635 2.687713 37 H 7.294976 8.489246 9.166260 8.793334 7.690981 38 H 9.016881 10.113471 10.591170 10.078550 9.026030 39 H 11.078735 12.067825 12.376079 11.775421 10.810037 40 H 9.909669 10.613240 10.434869 9.566231 8.822328 41 H 7.502977 8.294213 8.211661 7.350229 6.485712 42 H 4.062439 5.021582 5.109818 4.182254 2.926739 43 H 4.460128 5.698394 6.168071 5.493029 4.181491 21 22 23 24 25 21 C 0.000000 22 C 1.384049 0.000000 23 C 3.798056 2.429456 0.000000 24 C 3.533203 2.226457 1.401135 0.000000 25 C 4.809946 3.607087 2.553373 1.471687 0.000000 26 C 6.029845 4.734287 3.021495 2.509334 1.401771 27 C 7.227400 5.991110 4.406483 3.778731 2.422400 28 C 7.420662 6.334918 5.219898 4.268026 2.796562 29 C 6.474009 5.549417 4.970881 3.758564 2.422668 30 C 5.107972 4.164744 3.794785 2.479463 1.402336 31 C 8.800320 7.748980 6.624666 5.698007 4.226563 32 H 6.612181 7.822705 9.868420 10.026683 11.370397 33 H 4.659936 5.286391 6.627933 7.229706 8.674686 34 H 3.876748 4.599206 6.247284 6.584572 7.953958 35 H 6.015880 7.072170 9.158877 8.894527 9.925261 36 H 1.085042 2.090109 4.464286 3.872879 4.928419 37 H 4.844359 3.492217 1.081491 2.236801 2.942425 38 H 6.214782 4.851178 2.716693 2.747934 2.167247 39 H 8.163510 6.880975 5.061178 4.655233 3.406113 40 H 6.953641 6.190208 5.916237 4.626638 3.406796 41 H 4.475365 3.773419 4.067887 2.668585 2.149013 42 H 2.700436 3.899404 6.110559 5.917966 7.111092 43 H 2.771055 3.490835 5.224064 5.394425 6.707710 26 27 28 29 30 26 C 0.000000 27 C 1.386035 0.000000 28 C 2.411211 1.401712 0.000000 29 C 2.791680 2.428892 1.402197 0.000000 30 C 2.417447 2.791108 2.410772 1.385363 0.000000 31 C 3.717766 2.451242 1.430002 2.453287 3.718383 32 H 12.508349 13.758184 13.977451 12.975032 11.646313 33 H 9.527420 10.878611 11.437283 10.744974 9.375948 34 H 8.961289 10.242072 10.620738 9.793173 8.447616 35 H 11.171770 12.195119 12.107091 10.971914 9.829116 36 H 6.257237 7.328075 7.315548 6.221073 4.922442 37 H 2.889525 4.223399 5.272108 5.308796 4.318533 38 H 1.084686 2.129673 3.386516 3.876240 3.408356 39 H 2.148121 1.084455 2.158262 3.410871 3.875549 40 H 3.876273 3.410808 2.158622 1.084606 2.148083 41 H 3.396355 3.875196 3.397210 2.146668 1.084153 42 H 8.315439 9.464813 9.574246 8.553662 7.267457 43 H 7.718044 8.967652 9.325594 8.514262 7.189537 31 32 33 34 35 31 C 0.000000 32 H 15.336961 0.000000 33 H 12.855778 4.164478 0.000000 34 H 12.007332 5.225034 3.854655 0.000000 35 H 13.312419 6.176589 7.358266 4.266659 0.000000 36 H 8.632398 6.801169 5.440469 4.512471 5.830858 37 H 6.604311 10.707691 7.238113 6.994960 10.083597 38 H 4.579016 12.509097 9.257161 8.876440 11.452487 39 H 2.672812 14.643386 11.596045 11.055548 13.162111 40 H 2.675669 13.316818 11.373843 10.309435 11.090696 41 H 4.597017 10.898273 8.947347 7.896044 8.969130 42 H 10.896844 4.585167 3.833820 4.529171 6.147908 43 H 10.699691 5.131884 2.765091 4.511866 7.251407 36 37 38 39 40 36 H 0.000000 37 H 5.542715 0.000000 38 H 6.614432 2.218322 0.000000 39 H 8.330012 4.666293 2.452140 0.000000 40 H 6.542923 6.333891 4.960796 4.305510 0.000000 41 H 4.111100 4.801415 4.302194 4.959648 2.479742 42 H 2.680094 7.085556 8.488757 10.398074 8.890190 43 H 3.317317 6.054682 7.680490 9.790005 9.045075 41 42 43 41 H 0.000000 42 H 6.527268 0.000000 43 H 6.676254 1.782348 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): 0.3150512 0.0583377 0.0552083 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 2801.3843627568 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-83015.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= 37192323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 35. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 1716 222. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 35. Iteration 1 A^-1*A deviation from orthogonality is 2.86D-15 for 1716 222. Error on total polarization charges = 0.00821 SCF Done: E(RAPF) = -1753.54017657 A.U. after 1 cycles NFock= 1 Conv=0.73D-09 -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 largest alpha MO coefficient is 0.10040324D+02 **** Warning!!: The smallest alpha delta epsilon is 0.35649620D-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= 4.7113, EpsInf= 2.0906) 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= 4.7113, EpsInf= 2.0906) 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= 1.81D+03 2.19D+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= 3.41D+02 4.31D+00. 129 vectors produced by pass 2 Test12= 4.44D-14 1.00D-09 XBig12= 3.69D+00 2.47D-01. 129 vectors produced by pass 3 Test12= 4.44D-14 1.00D-09 XBig12= 2.03D-02 1.68D-02. 129 vectors produced by pass 4 Test12= 4.44D-14 1.00D-09 XBig12= 5.83D-05 9.62D-04. 127 vectors produced by pass 5 Test12= 4.44D-14 1.00D-09 XBig12= 9.62D-08 2.45D-05. 53 vectors produced by pass 6 Test12= 4.44D-14 1.00D-09 XBig12= 1.27D-10 7.68D-07. 3 vectors produced by pass 7 Test12= 4.44D-14 1.00D-09 XBig12= 1.49D-13 2.30D-08. InvSVY: IOpt=1 It= 1 EMax= 8.53D-14 Solved reduced A of dimension 828 with 132 vectors. Isotropic polarizability for W= 0.000000 565.74 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 -- -89.04300 -24.75710 -24.75490 -19.23887 -14.46788 Alpha occ. eigenvalues -- -14.40916 -14.39798 -14.38348 -14.36633 -10.32828 Alpha occ. eigenvalues -- -10.31670 -10.30154 -10.29587 -10.29487 -10.29232 Alpha occ. eigenvalues -- -10.27983 -10.27937 -10.27699 -10.27509 -10.26788 Alpha occ. eigenvalues -- -10.26276 -10.25877 -10.25552 -10.25192 -10.25065 Alpha occ. eigenvalues -- -10.24826 -10.24279 -10.23112 -10.22355 -10.20414 Alpha occ. eigenvalues -- -8.05830 -6.00456 -6.00086 -5.99881 -1.24430 Alpha occ. eigenvalues -- -1.23600 -1.11122 -1.09713 -1.02516 -0.93872 Alpha occ. eigenvalues -- -0.93310 -0.91014 -0.89188 -0.87073 -0.85924 Alpha occ. eigenvalues -- -0.85665 -0.82807 -0.79564 -0.79404 -0.76801 Alpha occ. eigenvalues -- -0.75905 -0.73882 -0.69037 -0.67960 -0.65264 Alpha occ. eigenvalues -- -0.64992 -0.63422 -0.62703 -0.62016 -0.60994 Alpha occ. eigenvalues -- -0.59616 -0.58515 -0.56732 -0.56192 -0.54858 Alpha occ. eigenvalues -- -0.54079 -0.53157 -0.51892 -0.51202 -0.50789 Alpha occ. eigenvalues -- -0.49420 -0.48364 -0.47855 -0.47433 -0.47076 Alpha occ. eigenvalues -- -0.46820 -0.45830 -0.45609 -0.44925 -0.44669 Alpha occ. eigenvalues -- -0.43830 -0.43673 -0.43202 -0.42732 -0.42486 Alpha occ. eigenvalues -- -0.41974 -0.40086 -0.39928 -0.38666 -0.38538 Alpha occ. eigenvalues -- -0.38216 -0.37779 -0.37250 -0.36030 -0.35239 Alpha occ. eigenvalues -- -0.34428 -0.33647 -0.33506 -0.32678 -0.32074 Alpha occ. eigenvalues -- -0.30452 -0.29303 -0.29195 -0.27978 -0.27049 Alpha occ. eigenvalues -- -0.26666 -0.24472 -0.19523 Alpha virt. eigenvalues -- -0.15958 -0.07890 -0.03052 -0.02022 -0.00271 Alpha virt. eigenvalues -- 0.00320 0.00644 0.01049 0.02720 0.03162 Alpha virt. eigenvalues -- 0.05206 0.06218 0.08153 0.09697 0.10034 Alpha virt. eigenvalues -- 0.10567 0.11527 0.12530 0.13700 0.13940 Alpha virt. eigenvalues -- 0.14727 0.15161 0.15534 0.16203 0.16812 Alpha virt. eigenvalues -- 0.17176 0.17431 0.17693 0.18189 0.18822 Alpha virt. eigenvalues -- 0.19803 0.20150 0.20643 0.21730 0.22085 Alpha virt. eigenvalues -- 0.22980 0.23703 0.24688 0.25382 0.26483 Alpha virt. eigenvalues -- 0.27019 0.28336 0.29094 0.29839 0.30695 Alpha virt. eigenvalues -- 0.31939 0.32572 0.33927 0.34505 0.35090 Alpha virt. eigenvalues -- 0.35968 0.37040 0.38280 0.39790 0.40055 Alpha virt. eigenvalues -- 0.40982 0.43163 0.44244 0.45083 0.46796 Alpha virt. eigenvalues -- 0.47633 0.48202 0.49090 0.49453 0.49789 Alpha virt. eigenvalues -- 0.50378 0.51320 0.52059 0.53033 0.53495 Alpha virt. eigenvalues -- 0.53630 0.53896 0.54424 0.54699 0.55400 Alpha virt. eigenvalues -- 0.56019 0.56263 0.57282 0.57460 0.57714 Alpha virt. eigenvalues -- 0.58507 0.58953 0.59216 0.59559 0.59761 Alpha virt. eigenvalues -- 0.60344 0.61308 0.61812 0.62159 0.62355 Alpha virt. eigenvalues -- 0.63720 0.64167 0.64824 0.65425 0.65740 Alpha virt. eigenvalues -- 0.66143 0.66455 0.66710 0.67167 0.68099 Alpha virt. eigenvalues -- 0.70030 0.70284 0.70593 0.71292 0.72018 Alpha virt. eigenvalues -- 0.72273 0.72769 0.73718 0.74462 0.75527 Alpha virt. eigenvalues -- 0.75966 0.77005 0.77280 0.77549 0.78240 Alpha virt. eigenvalues -- 0.78747 0.78978 0.79494 0.80081 0.80523 Alpha virt. eigenvalues -- 0.81820 0.82271 0.82942 0.83205 0.83409 Alpha virt. eigenvalues -- 0.84094 0.84578 0.85592 0.86051 0.86444 Alpha virt. eigenvalues -- 0.86830 0.87530 0.87953 0.88370 0.88792 Alpha virt. eigenvalues -- 0.89858 0.90051 0.90395 0.91468 0.92280 Alpha virt. eigenvalues -- 0.92685 0.93861 0.94326 0.94868 0.96218 Alpha virt. eigenvalues -- 0.97066 0.97922 0.98737 0.99328 1.00568 Alpha virt. eigenvalues -- 1.01322 1.02418 1.03893 1.05287 1.05964 Alpha virt. eigenvalues -- 1.07562 1.09781 1.10925 1.11297 1.12482 Alpha virt. eigenvalues -- 1.12917 1.14958 1.16035 1.16186 1.17861 Alpha virt. eigenvalues -- 1.19187 1.19973 1.21298 1.22254 1.22409 Alpha virt. eigenvalues -- 1.23687 1.23749 1.24766 1.25325 1.27434 Alpha virt. eigenvalues -- 1.27670 1.29284 1.29896 1.30391 1.30987 Alpha virt. eigenvalues -- 1.31396 1.33003 1.34323 1.35137 1.35317 Alpha virt. eigenvalues -- 1.36128 1.36323 1.36878 1.37339 1.38026 Alpha virt. eigenvalues -- 1.38901 1.39859 1.40859 1.41830 1.42266 Alpha virt. eigenvalues -- 1.43508 1.44220 1.45521 1.46220 1.46902 Alpha virt. eigenvalues -- 1.47258 1.48539 1.49380 1.49684 1.50315 Alpha virt. eigenvalues -- 1.51392 1.51594 1.52987 1.53820 1.54732 Alpha virt. eigenvalues -- 1.57363 1.58224 1.61255 1.62260 1.63864 Alpha virt. eigenvalues -- 1.66007 1.66642 1.68432 1.70093 1.71506 Alpha virt. eigenvalues -- 1.72463 1.74265 1.75262 1.76042 1.76622 Alpha virt. eigenvalues -- 1.77265 1.78084 1.78861 1.79648 1.80498 Alpha virt. eigenvalues -- 1.81290 1.81739 1.82798 1.83134 1.84125 Alpha virt. eigenvalues -- 1.85099 1.86655 1.87517 1.87999 1.88386 Alpha virt. eigenvalues -- 1.88944 1.90849 1.91062 1.91599 1.91901 Alpha virt. eigenvalues -- 1.92698 1.92814 1.94543 1.94735 1.95569 Alpha virt. eigenvalues -- 1.95752 1.96457 1.96690 1.97942 1.99299 Alpha virt. eigenvalues -- 2.00012 2.00872 2.02185 2.02540 2.03030 Alpha virt. eigenvalues -- 2.04453 2.04887 2.05671 2.06070 2.06795 Alpha virt. eigenvalues -- 2.08151 2.09221 2.09706 2.10440 2.11242 Alpha virt. eigenvalues -- 2.12417 2.12757 2.14551 2.15719 2.16610 Alpha virt. eigenvalues -- 2.18629 2.19774 2.21800 2.22532 2.24135 Alpha virt. eigenvalues -- 2.24311 2.25278 2.26241 2.27386 2.27893 Alpha virt. eigenvalues -- 2.27994 2.29392 2.30244 2.30553 2.31104 Alpha virt. eigenvalues -- 2.31882 2.32445 2.34003 2.35197 2.36447 Alpha virt. eigenvalues -- 2.37423 2.38450 2.38814 2.39305 2.39997 Alpha virt. eigenvalues -- 2.41658 2.42636 2.43202 2.44062 2.44661 Alpha virt. eigenvalues -- 2.47003 2.47046 2.48031 2.48910 2.49180 Alpha virt. eigenvalues -- 2.49661 2.51032 2.51515 2.52675 2.52755 Alpha virt. eigenvalues -- 2.54535 2.55207 2.56807 2.58021 2.59387 Alpha virt. eigenvalues -- 2.59613 2.60257 2.61393 2.62447 2.63183 Alpha virt. eigenvalues -- 2.63575 2.63921 2.64096 2.65719 2.66331 Alpha virt. eigenvalues -- 2.66873 2.68058 2.69506 2.70008 2.70692 Alpha virt. eigenvalues -- 2.71854 2.74329 2.76265 2.76965 2.77901 Alpha virt. eigenvalues -- 2.80554 2.81647 2.82532 2.82952 2.83102 Alpha virt. eigenvalues -- 2.84686 2.87179 2.88824 2.90615 2.93708 Alpha virt. eigenvalues -- 2.95245 2.96005 2.97406 2.98480 3.04156 Alpha virt. eigenvalues -- 3.04738 3.06708 3.07169 3.09132 3.12393 Alpha virt. eigenvalues -- 3.14413 3.16505 3.18225 3.18991 3.21062 Alpha virt. eigenvalues -- 3.25153 3.26415 3.30590 3.33027 3.35866 Alpha virt. eigenvalues -- 3.38795 3.41180 3.41927 3.44347 3.44772 Alpha virt. eigenvalues -- 3.48827 3.51168 3.51658 3.57276 3.67673 Alpha virt. eigenvalues -- 3.79628 3.83495 3.94824 4.03804 4.04758 Alpha virt. eigenvalues -- 4.05947 4.08945 4.11715 4.13004 4.15035 Alpha virt. eigenvalues -- 4.15323 4.17484 4.18806 4.22614 4.23161 Alpha virt. eigenvalues -- 4.28954 4.32460 4.34457 4.38543 4.41917 Alpha virt. eigenvalues -- 4.42576 4.43291 4.47243 4.53852 4.62769 Alpha virt. eigenvalues -- 4.64869 4.71280 4.78615 4.90655 5.21789 Alpha virt. eigenvalues -- 5.51384 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.236981 -0.000000 -0.000003 0.022912 -0.000746 0.000000 2 F -0.000000 9.102511 0.000000 0.000000 0.000000 0.000000 3 F -0.000003 0.000000 9.141140 0.000010 0.000001 -0.000000 4 O 0.022912 0.000000 0.000010 8.205006 0.288501 -0.000055 5 H -0.000746 0.000000 0.000001 0.288501 0.379091 0.000004 6 N 0.000000 0.000000 -0.000000 -0.000055 0.000004 6.766258 7 N 0.000000 0.000000 -0.000058 0.000107 0.000001 -0.067257 8 N -0.000032 -0.000000 -0.000362 -0.002253 -0.000199 -0.076031 9 N -0.074358 -0.000000 -0.000006 0.000233 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 0.448061 12 C 0.000002 -0.000000 -0.000009 0.003891 -0.000319 0.505543 13 C -0.000005 0.000000 -0.003396 -0.067966 0.008330 0.005675 14 C -0.002289 -0.000020 -0.001825 0.198540 -0.024964 -0.000044 15 C 0.000895 0.004332 -0.062662 -0.035546 -0.005853 -0.000083 16 C -0.000029 -0.041346 0.002087 -0.003960 0.004668 -0.000194 17 C -0.000010 0.274868 0.000108 0.000899 -0.000008 -0.000010 18 C 0.000001 -0.042457 0.001935 -0.000007 -0.000032 0.000000 19 C -0.000003 0.004077 -0.039267 -0.000079 0.000009 0.000001 20 C -0.000069 0.000045 0.244308 0.002498 0.000389 0.000010 21 C -0.075221 0.000000 -0.002808 -0.056021 -0.003809 -0.000000 22 C 0.264451 0.000000 0.000811 -0.007991 0.001249 0.000000 23 C 0.307093 0.000000 0.000000 0.000610 -0.000151 0.000000 24 C -0.072401 0.000000 -0.000000 0.000024 -0.000002 0.000000 25 C 0.001914 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000138 -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 0.000139 -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 -0.041349 33 H 0.000035 -0.000000 0.000000 0.004297 -0.000159 -0.029835 34 H -0.000068 -0.000834 -0.000015 0.007232 0.001029 0.000004 35 H -0.000000 0.000151 -0.000009 -0.000000 -0.000000 0.000000 36 H 0.004301 -0.000000 0.018684 0.002669 -0.000034 -0.000000 37 H -0.027765 0.000000 0.000000 -0.000000 0.000000 0.000000 38 H 0.000007 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 0.000088 0.000000 0.000000 0.000000 -0.000000 0.000000 42 H -0.000024 -0.000000 0.013340 0.002861 -0.000196 -0.000172 43 H 0.000982 -0.000000 0.000149 -0.001422 -0.000287 0.000118 7 8 9 10 11 12 1 S 0.000000 -0.000032 -0.074358 -0.000000 -0.000000 0.000002 2 F 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 3 F -0.000058 -0.000362 -0.000006 0.000000 0.000006 -0.000009 4 O 0.000107 -0.002253 0.000233 0.000000 0.000007 0.003891 5 H 0.000001 -0.000199 0.000005 0.000000 0.000001 -0.000319 6 N -0.067257 -0.076031 -0.000000 0.000000 0.448061 0.505543 7 N 6.796886 0.278687 -0.000000 0.000000 0.465933 -0.103736 8 N 0.278687 6.753317 0.000000 0.000000 -0.113734 0.371317 9 N -0.000000 0.000000 6.941400 -0.000000 0.000000 -0.000000 10 N 0.000000 0.000000 -0.000000 6.733474 0.000000 0.000000 11 C 0.465933 -0.113734 0.000000 0.000000 4.715665 -0.124942 12 C -0.103736 0.371317 -0.000000 0.000000 -0.124942 4.706924 13 C -0.052093 0.232872 -0.000026 -0.000000 0.009068 -0.042104 14 C -0.001394 -0.044794 0.002684 -0.000000 -0.000078 -0.001725 15 C 0.000905 -0.005475 -0.000087 -0.000000 0.000328 0.000359 16 C -0.000642 0.003869 -0.000000 0.000000 0.000153 0.001656 17 C 0.000032 -0.000123 -0.000000 0.000000 0.000075 0.000017 18 C -0.000040 0.000030 0.000000 0.000000 -0.000003 0.000001 19 C -0.000041 -0.000205 -0.000001 0.000000 -0.000009 -0.000011 20 C 0.003449 -0.001955 -0.000021 0.000000 0.000062 -0.000028 21 C -0.000114 0.004852 -0.047835 0.000000 0.000001 0.000266 22 C -0.000001 -0.000006 0.374074 0.000000 -0.000000 -0.000003 23 C -0.000000 -0.000000 -0.111621 -0.000000 -0.000000 -0.000000 24 C -0.000000 -0.000000 0.461908 -0.000000 -0.000000 0.000000 25 C -0.000000 0.000000 -0.063791 0.000013 -0.000000 -0.000000 26 C 0.000000 -0.000000 0.005076 -0.000091 -0.000000 -0.000000 27 C -0.000000 0.000000 -0.000123 -0.000118 0.000000 0.000000 28 C -0.000000 -0.000000 -0.000004 -0.098273 0.000000 0.000000 29 C -0.000000 0.000000 0.000636 -0.000063 0.000000 -0.000000 30 C -0.000000 0.000000 -0.009998 -0.000089 0.000000 -0.000000 31 C 0.000000 0.000000 -0.000000 0.884415 0.000000 0.000000 32 H -0.048000 0.005370 -0.000000 0.000000 0.404257 0.006031 33 H 0.002987 -0.041858 -0.000000 0.000000 0.005587 0.391354 34 H -0.000038 0.000134 0.000000 0.000000 -0.000006 0.000566 35 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 36 H -0.000007 0.000032 0.000750 -0.000000 -0.000000 -0.000005 37 H 0.000000 -0.000000 0.003776 0.000000 0.000000 0.000000 38 H 0.000000 0.000000 0.000019 -0.000000 0.000000 0.000000 39 H 0.000000 -0.000000 0.000001 0.000534 0.000000 -0.000000 40 H 0.000000 -0.000000 -0.000003 0.000513 -0.000000 0.000000 41 H -0.000000 0.000000 0.015438 -0.000000 0.000000 0.000000 42 H 0.004660 -0.028457 0.000002 0.000000 -0.000067 0.003829 43 H 0.002521 -0.036629 -0.000025 0.000000 -0.000212 -0.000961 13 14 15 16 17 18 1 S -0.000005 -0.002289 0.000895 -0.000029 -0.000010 0.000001 2 F 0.000000 -0.000020 0.004332 -0.041346 0.274868 -0.042457 3 F -0.003396 -0.001825 -0.062662 0.002087 0.000108 0.001935 4 O -0.067966 0.198540 -0.035546 -0.003960 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4.972428 31 C 0.001109 0.005122 -0.041009 0.244842 -0.041264 0.004748 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 -0.004696 0.002263 0.000075 0.000001 0.000001 -0.000168 38 H -0.035187 0.373484 -0.030195 0.003328 0.000504 0.004252 39 H 0.002596 -0.027760 0.379810 -0.037851 0.003740 0.000534 40 H 0.002743 0.000469 0.003820 -0.038853 0.380524 -0.027668 41 H -0.038351 0.004276 0.000442 0.003396 -0.032438 0.377701 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 -0.000068 -0.000000 0.004301 2 F 0.000000 -0.000000 -0.000000 -0.000834 0.000151 -0.000000 3 F 0.000000 0.000000 0.000000 -0.000015 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C 0.000000 -0.000000 -0.000004 0.003348 0.002850 -0.000303 21 C -0.000000 -0.000000 0.000037 0.000561 0.000003 0.348824 22 C 0.000000 -0.000000 -0.000000 -0.000015 -0.000000 -0.026497 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 0.000423 25 C 0.001109 -0.000000 -0.000000 -0.000000 0.000000 -0.000013 26 C 0.005122 0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.041009 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.244842 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.041264 -0.000000 -0.000000 -0.000000 0.000000 0.000000 30 C 0.004748 -0.000000 -0.000000 0.000000 -0.000000 -0.000005 31 C 4.669582 0.000000 0.000000 -0.000000 0.000000 0.000000 32 H 0.000000 0.509819 -0.000105 0.000000 0.000000 -0.000000 33 H 0.000000 -0.000105 0.479242 0.000052 0.000000 -0.000001 34 H -0.000000 0.000000 0.000052 0.536348 -0.000138 -0.000025 35 H 0.000000 0.000000 0.000000 -0.000138 0.547114 0.000000 36 H 0.000000 -0.000000 -0.000001 -0.000025 0.000000 0.471010 37 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 38 H -0.000200 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H -0.005215 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.005373 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 -0.000089 0.000000 -0.000000 0.000433 43 H 0.000000 0.000005 0.001058 -0.000007 -0.000000 0.000126 37 38 39 40 41 42 1 S -0.027765 0.000007 -0.000000 -0.000000 0.000088 -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 0.013340 4 O -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.002861 5 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000196 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000172 7 N 0.000000 0.000000 0.000000 0.000000 -0.000000 0.004660 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.028457 9 N 0.003776 0.000019 0.000001 -0.000003 0.015438 0.000002 10 N 0.000000 -0.000000 0.000534 0.000513 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000067 12 C 0.000000 0.000000 -0.000000 0.000000 0.000000 0.003829 13 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.372972 14 C -0.000002 -0.000000 -0.000000 -0.000000 0.000000 -0.028966 15 C -0.000000 0.000000 0.000000 0.000000 0.000000 -0.006206 16 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000045 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 0.001040 21 C -0.000080 0.000000 0.000000 -0.000000 -0.000034 -0.000737 22 C 0.002591 -0.000001 -0.000000 0.000000 -0.000296 0.000165 23 C 0.360982 0.004260 0.000005 0.000001 0.000561 0.000000 24 C -0.006330 -0.010324 -0.000166 -0.000158 -0.011240 0.000000 25 C -0.004696 -0.035187 0.002596 0.002743 -0.038351 0.000000 26 C 0.002263 0.373484 -0.027760 0.000469 0.004276 0.000000 27 C 0.000075 -0.030195 0.379810 0.003820 0.000442 -0.000000 28 C 0.000001 0.003328 -0.037851 -0.038853 0.003396 0.000000 29 C 0.000001 0.000504 0.003740 0.380524 -0.032438 -0.000000 30 C -0.000168 0.004252 0.000534 -0.027668 0.377701 -0.000000 31 C 0.000000 -0.000200 -0.005215 -0.005373 -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 -0.000089 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 0.000433 37 H 0.443794 0.002500 -0.000002 0.000000 -0.000008 0.000000 38 H 0.002500 0.531921 -0.004150 0.000014 -0.000127 0.000000 39 H -0.000002 -0.004150 0.511349 -0.000126 0.000014 0.000000 40 H 0.000000 0.000014 -0.000126 0.511085 -0.003998 0.000000 41 H -0.000008 -0.000127 0.000014 -0.003998 0.509650 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.485750 43 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.017458 43 1 S 0.000982 2 F -0.000000 3 F 0.000149 4 O -0.001422 5 H -0.000287 6 N 0.000118 7 N 0.002521 8 N -0.036629 9 N -0.000025 10 N 0.000000 11 C -0.000212 12 C -0.000961 13 C 0.386308 14 C -0.040498 15 C 0.005802 16 C 0.000003 17 C -0.000000 18 C -0.000000 19 C -0.000000 20 C 0.000020 21 C -0.002477 22 C 0.001061 23 C -0.000002 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 0.001058 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 -0.017458 43 H 0.509556 Mulliken charges: 1 1 S 0.413070 2 F -0.301327 3 F -0.312160 4 O -0.564996 5 H 0.353479 6 N -0.510644 7 N -0.282745 8 N -0.298366 9 N -0.498102 10 N -0.520314 11 C 0.189848 12 C 0.282087 13 C -0.072876 14 C 0.150036 15 C -0.006859 16 C -0.235651 17 C 0.353112 18 C -0.229851 19 C -0.166186 20 C 0.303452 21 C -0.077520 22 C 0.048147 23 C -0.358449 24 C 0.290739 25 C 0.054477 26 C -0.152086 27 C -0.114296 28 C 0.048384 29 C -0.108063 30 C -0.134391 31 C 0.283422 32 H 0.164110 33 H 0.185510 34 H 0.156734 35 H 0.153310 36 H 0.213820 37 H 0.223066 38 H 0.159895 39 H 0.176686 40 H 0.177009 41 H 0.175027 42 H 0.197193 43 H 0.192270 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.413070 2 F -0.301327 3 F -0.312160 4 O -0.211517 6 N -0.510644 7 N -0.282745 8 N -0.298366 9 N -0.498102 10 N -0.520314 11 C 0.353958 12 C 0.467598 13 C 0.316587 14 C 0.150036 15 C -0.006859 16 C -0.078917 17 C 0.353112 18 C -0.076541 19 C -0.166186 20 C 0.303452 21 C 0.136300 22 C 0.048147 23 C -0.135383 24 C 0.290739 25 C 0.054477 26 C 0.007809 27 C 0.062390 28 C 0.048384 29 C 0.068945 30 C 0.040635 31 C 0.283422 APT charges: 1 1 S 0.384907 2 F -0.773559 3 F -0.345116 4 O -0.505144 5 H 0.224919 6 N -0.598350 7 N -0.295328 8 N -0.386604 9 N -0.006114 10 N -0.569392 11 C 0.277328 12 C 0.411283 13 C 0.539259 14 C 0.080625 15 C 0.331600 16 C -0.262277 17 C 0.763318 18 C 0.549838 19 C -0.812233 20 C 0.124081 21 C 0.504610 22 C -0.034032 23 C -0.634492 24 C -0.085034 25 C 0.202505 26 C -0.179304 27 C 0.051444 28 C -0.090573 29 C 0.006741 30 C -0.211054 31 C 0.462417 32 H 0.074289 33 H 0.116227 34 H 0.111830 35 H -0.044643 36 H 0.074972 37 H 0.166375 38 H 0.088592 39 H 0.059713 40 H 0.063255 41 H 0.110754 42 H 0.062998 43 H -0.010632 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.384907 2 F -0.773559 3 F -0.345116 4 O -0.280225 6 N -0.598350 7 N -0.295328 8 N -0.386604 9 N -0.006114 10 N -0.569392 11 C 0.351617 12 C 0.527510 13 C 0.591626 14 C 0.080625 15 C 0.331600 16 C -0.150447 17 C 0.763318 18 C 0.505195 19 C -0.812233 20 C 0.124081 21 C 0.579582 22 C -0.034032 23 C -0.468117 24 C -0.085034 25 C 0.202505 26 C -0.090712 27 C 0.111156 28 C -0.090573 29 C 0.069996 30 C -0.100299 31 C 0.462417 Electronic spatial extent (au): = 101903.5584 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2057 Y= -8.6913 Z= 5.7301 Tot= 10.4123 Quadrupole moment (field-independent basis, Debye-Ang): XX= -183.2331 YY= -305.0990 ZZ= -184.8059 XY= -8.4490 XZ= 36.1647 YZ= -36.4971 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 41.1462 YY= -80.7196 ZZ= 39.5735 XY= -8.4490 XZ= 36.1647 YZ= -36.4971 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1154.4163 YYY= -5518.8287 ZZZ= -5129.2119 XYY= -523.2095 XXY= -1395.8175 XXZ= -1158.2564 XZZ= 44.0680 YZZ= -2284.2280 YYZ= -2001.6156 XYZ= 187.7764 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7844.3527 YYYY= -79433.9904 ZZZZ= -109044.0872 XXXY= -8336.9275 XXXZ= -5448.6911 YYYX= -10122.8460 YYYZ= -37313.4724 ZZZX= -1181.9358 ZZZY= -50912.8327 XXYY= -12350.0345 XXZZ= -12480.6334 YYZZ= -35082.6093 XXYZ= -9038.5262 YYXZ= -953.8472 ZZXY= -81.2341 N-N= 2.801384362757D+03 E-N=-9.707701555087D+03 KE= 1.741013658656D+03 Exact polarizability: 215.369 -57.430 463.321 10.180-230.9251018.524 Approx polarizability: 327.900-248.9551320.705 284.379********2296.304 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 --- -3.3096 -0.5156 -0.0011 0.0008 0.0016 5.1500 Low frequencies --- 13.6215 16.8530 28.1010 Diagonal vibrational polarizability: 245.9228798 172.5333990 261.9921876 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 -- 13.2786 16.7066 28.0788 Red. masses -- 6.1027 4.9603 8.3849 Frc consts -- 0.0006 0.0008 0.0039 IR Inten -- 0.6959 0.1659 2.7572 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 0.06 0.04 0.05 -0.02 -0.24 0.12 7 7 0.03 -0.02 0.06 0.01 0.03 0.04 -0.09 -0.16 -0.09 8 7 -0.02 -0.01 0.06 -0.00 0.03 0.04 -0.05 -0.07 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 -0.20 -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 0.03 0.04 0.05 -0.01 -0.12 0.13 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 0.03 -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 -0.00 -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 -0.00 0.07 -0.17 -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 0.11 -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 0.03 -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 0.35 0.02 0.08 -0.41 -0.04 -0.09 -0.02 -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 -0.31 -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 -- 30.9754 42.7994 44.5678 Red. masses -- 8.2267 6.9475 9.3612 Frc consts -- 0.0047 0.0075 0.0110 IR Inten -- 0.5918 1.2271 2.1761 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 0.10 0.04 0.12 0.13 -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 -0.03 -0.05 0.00 -0.03 -0.07 5 1 0.08 0.02 -0.07 -0.12 -0.03 0.01 0.00 -0.03 -0.05 6 7 0.29 -0.14 0.16 0.13 0.05 0.04 0.12 -0.03 0.05 7 7 0.01 -0.08 -0.06 0.21 0.02 0.13 -0.17 -0.02 -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 0.00 -0.11 -0.01 10 7 0.13 -0.06 0.03 -0.03 0.09 -0.07 0.03 0.25 -0.13 11 6 0.13 -0.16 0.02 0.28 0.06 0.12 -0.09 -0.04 -0.03 12 6 0.26 -0.04 0.16 -0.05 -0.00 -0.01 0.17 -0.01 0.06 13 6 0.04 0.09 -0.01 -0.08 -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 0.05 0.05 -0.06 17 6 -0.12 0.00 0.10 -0.12 0.06 0.00 0.04 0.09 -0.02 18 6 -0.15 0.00 0.10 -0.05 0.06 -0.00 -0.07 0.09 0.13 19 6 -0.10 0.02 0.04 0.01 0.03 -0.03 -0.14 0.06 0.22 20 6 -0.03 0.03 -0.01 -0.01 -0.01 -0.04 -0.11 0.03 0.16 21 6 0.02 0.05 -0.03 -0.13 -0.04 -0.04 -0.01 -0.09 0.01 22 6 -0.03 0.04 -0.05 -0.05 -0.05 -0.02 0.01 -0.12 -0.01 23 6 -0.12 0.02 -0.09 0.17 -0.04 0.04 0.03 -0.11 0.01 24 6 -0.07 0.02 -0.06 0.05 -0.04 0.01 0.01 -0.11 -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 0.02 -0.03 -0.04 0.00 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 -0.04 0.01 0.02 -0.12 30 6 -0.04 0.00 -0.03 0.04 -0.02 -0.03 0.01 -0.05 -0.09 31 6 0.09 -0.05 0.01 -0.01 0.06 -0.05 0.02 0.16 -0.10 32 1 0.10 -0.23 -0.02 0.45 0.10 0.17 -0.19 -0.07 -0.06 33 1 0.36 0.01 0.25 -0.21 -0.03 -0.07 0.33 0.01 0.11 34 1 -0.04 0.02 0.04 -0.18 0.03 -0.01 0.13 0.05 -0.16 35 1 -0.21 -0.01 0.16 -0.04 0.10 0.02 -0.09 0.11 0.17 36 1 0.04 0.04 -0.02 -0.19 -0.04 -0.05 -0.03 -0.09 0.05 37 1 -0.17 0.02 -0.11 0.29 -0.04 0.08 0.05 -0.10 0.02 38 1 -0.03 -0.01 -0.08 0.00 -0.01 0.03 0.01 -0.02 0.08 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 0.01 0.02 -0.18 41 1 -0.06 0.01 -0.02 0.06 -0.04 -0.04 0.00 -0.10 -0.13 42 1 -0.01 0.11 -0.07 -0.07 -0.07 0.08 -0.05 0.02 -0.02 43 1 0.04 0.16 0.05 -0.14 -0.09 0.06 0.01 0.04 -0.00 7 8 9 A A A Frequencies -- 57.9683 62.7385 85.9626 Red. masses -- 7.7414 7.7070 8.1353 Frc consts -- 0.0153 0.0179 0.0354 IR Inten -- 0.1410 0.8175 0.3124 Atom AN X Y Z X Y Z X Y Z 1 16 0.17 -0.02 0.05 0.15 0.02 0.01 -0.05 -0.04 -0.09 2 9 -0.06 0.04 0.05 0.07 -0.03 -0.00 -0.03 -0.08 0.11 3 9 0.14 -0.04 -0.08 -0.07 0.06 0.07 -0.01 0.10 -0.04 4 8 0.01 -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 -0.02 6 7 0.01 0.04 0.03 -0.19 -0.10 -0.03 -0.21 -0.05 0.13 7 7 -0.24 0.03 -0.01 0.24 -0.05 -0.01 0.07 0.02 0.04 8 7 -0.00 0.03 0.04 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 0.04 -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 -0.03 -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 -0.11 0.01 0.11 0.08 0.01 -0.14 20 6 0.11 -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 0.01 -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 -0.06 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 -0.06 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 0.25 -0.13 -0.00 -0.06 -0.12 0.03 33 1 0.33 0.04 0.09 -0.46 -0.03 -0.05 -0.23 0.08 0.19 34 1 -0.14 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 -0.01 -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 -0.15 -0.03 -0.01 -0.15 -0.01 -0.06 0.04 -0.11 0.07 39 1 -0.05 0.00 0.01 -0.06 -0.01 -0.04 0.04 -0.01 0.05 40 1 -0.08 -0.01 -0.03 -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 -0.10 -0.03 0.19 0.01 43 1 -0.01 -0.02 0.03 0.07 0.09 -0.01 0.03 0.23 0.12 10 11 12 A A A Frequencies -- 104.4014 128.1326 138.9590 Red. masses -- 6.7152 7.7122 9.5536 Frc consts -- 0.0431 0.0746 0.1087 IR Inten -- 3.1440 1.4834 0.9269 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 0.03 0.06 -0.04 -0.02 -0.02 5 1 -0.02 0.01 0.10 -0.22 0.15 0.05 -0.05 -0.00 -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 0.10 -0.01 0.15 9 7 0.16 -0.03 0.09 0.22 0.04 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 0.17 -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 0.01 -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 -0.04 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 0.07 -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 0.29 -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 -0.21 -0.03 0.13 0.15 0.01 -0.17 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 0.03 -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 -0.08 0.15 13 14 15 A A A Frequencies -- 153.9116 163.9704 173.7464 Red. masses -- 8.4250 8.8594 9.4747 Frc consts -- 0.1176 0.1403 0.1685 IR Inten -- 9.1405 13.3567 1.2907 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 -0.17 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 -0.05 4 8 -0.16 0.02 0.11 0.16 -0.07 -0.02 -0.02 0.02 -0.22 5 1 -0.18 0.13 0.12 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 0.07 0.02 -0.01 0.07 -0.04 0.03 8 7 -0.03 -0.14 -0.01 0.11 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 0.32 -0.06 -0.07 0.09 0.07 11 6 0.01 0.05 0.02 -0.04 -0.02 -0.02 -0.07 0.01 -0.03 12 6 0.06 -0.09 -0.11 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 0.12 -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 -0.00 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 -0.01 -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 -0.06 -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 0.03 -0.02 0.08 40 1 0.10 -0.04 0.04 -0.09 -0.13 0.23 0.02 -0.01 0.12 41 1 -0.03 0.00 -0.02 -0.02 0.07 0.18 -0.06 0.02 0.11 42 1 0.15 -0.23 0.08 -0.04 0.08 -0.02 0.17 -0.11 0.06 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 -- 190.8280 220.4271 239.2305 Red. masses -- 7.5239 7.2241 6.9638 Frc consts -- 0.1614 0.2068 0.2348 IR Inten -- 1.7627 6.9579 3.9517 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 -0.02 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 -0.01 -0.01 -0.06 0.03 -0.00 0.06 0.13 -0.05 0.06 8 7 -0.03 -0.01 -0.06 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 -0.07 -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 -0.03 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 0.04 0.02 -0.05 0.06 0.06 -0.11 -0.00 0.04 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 -0.04 -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 0.03 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 0.12 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 -0.01 -0.02 0.07 -0.11 -0.01 0.12 0.03 -0.04 37 1 0.53 0.01 0.16 -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 -- 274.6275 284.9837 292.9986 Red. masses -- 10.5715 6.1859 6.7666 Frc consts -- 0.4698 0.2960 0.3423 IR Inten -- 3.5054 2.6813 3.2747 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 0.38 -0.35 -0.20 6 7 0.03 0.02 -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 -0.01 -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 -0.06 -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 -0.06 -0.06 -0.14 0.21 -0.01 0.02 0.11 0.02 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 -0.17 -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 -- 312.0210 343.4171 357.5194 Red. masses -- 10.4611 7.6747 4.6942 Frc consts -- 0.6001 0.5333 0.3535 IR Inten -- 5.4655 16.0007 11.8704 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 0.01 2 9 -0.01 0.05 -0.03 -0.06 0.14 -0.06 -0.05 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 0.01 0.11 -0.17 5 1 -0.02 0.13 -0.10 -0.12 -0.17 0.06 -0.01 0.18 -0.07 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 0.08 -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 -0.01 11 6 0.01 0.01 0.03 0.01 -0.04 -0.01 0.02 0.01 0.07 12 6 -0.03 -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 0.02 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 -0.01 -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 0.20 -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 0.03 -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 0.03 -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 -0.05 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 0.66 -0.02 0.22 37 1 0.11 -0.05 -0.09 0.12 0.01 -0.03 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 0.05 -0.04 0.00 0.06 0.01 0.01 42 1 0.06 -0.00 -0.01 -0.20 -0.06 0.18 0.19 -0.05 0.05 43 1 0.02 -0.01 -0.00 0.10 -0.08 -0.09 0.03 -0.11 -0.04 25 26 27 A A A Frequencies -- 374.6405 393.8448 400.2924 Red. masses -- 7.7962 3.0321 2.9459 Frc consts -- 0.6447 0.2771 0.2781 IR Inten -- 2.6364 23.3294 3.2181 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 0.06 3 9 -0.06 0.05 0.20 0.04 0.06 -0.01 0.01 -0.02 0.01 4 8 -0.00 0.03 -0.01 -0.07 0.06 -0.08 -0.02 -0.11 0.08 5 1 -0.01 0.06 0.08 -0.10 0.10 0.25 -0.00 -0.11 -0.20 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 0.01 -0.00 0.00 11 6 0.00 0.00 0.01 -0.02 0.03 0.02 -0.02 0.03 0.02 12 6 -0.02 0.00 0.00 0.03 -0.07 -0.05 0.03 -0.04 -0.02 13 6 0.03 -0.00 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 -0.11 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 -0.03 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 0.00 0.06 -0.11 -0.12 0.04 -0.07 -0.06 34 1 -0.09 0.00 0.13 0.15 -0.10 0.05 -0.05 0.09 -0.14 35 1 -0.41 0.02 0.47 0.02 -0.14 0.08 -0.05 0.17 0.01 36 1 0.05 0.01 0.02 -0.00 0.01 0.03 0.28 -0.05 0.01 37 1 0.02 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 -0.01 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 -0.03 -0.01 0.09 0.53 0.15 0.10 0.49 0.12 28 29 30 A A A Frequencies -- 405.8502 445.1533 449.6644 Red. masses -- 2.9347 8.4940 5.8811 Frc consts -- 0.2848 0.9917 0.7006 IR Inten -- 0.0037 210.8389 65.2529 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 0.05 -0.06 2 9 -0.00 0.01 -0.00 -0.16 -0.19 -0.13 0.09 0.10 0.08 3 9 -0.00 0.00 -0.00 0.21 0.10 0.13 -0.12 -0.04 -0.09 4 8 0.00 0.01 -0.01 0.09 -0.02 -0.01 -0.01 -0.02 -0.07 5 1 0.00 0.00 0.03 0.12 -0.18 0.13 0.01 -0.02 -0.52 6 7 0.00 -0.00 0.00 -0.01 -0.01 -0.02 -0.00 -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 -0.09 0.13 0.01 -0.09 0.17 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 -0.02 -0.03 -0.00 -0.01 -0.03 12 6 -0.00 0.00 0.00 0.03 0.01 -0.01 0.02 0.00 -0.02 13 6 0.01 -0.01 0.00 -0.03 -0.05 0.02 -0.01 -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 -0.00 -0.06 0.04 16 6 0.00 -0.01 0.01 -0.02 0.15 -0.12 0.06 -0.07 0.02 17 6 0.00 -0.01 0.00 -0.11 -0.02 -0.22 0.06 0.03 0.12 18 6 0.01 -0.01 0.00 -0.03 0.01 -0.07 -0.03 0.01 0.07 19 6 -0.00 -0.00 0.00 0.01 -0.19 0.08 0.06 0.07 -0.10 20 6 -0.00 0.00 0.00 0.06 0.08 0.22 -0.04 -0.06 -0.10 21 6 -0.02 0.01 -0.00 -0.04 0.00 0.09 -0.07 -0.02 0.08 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 -0.13 0.01 0.08 -0.13 0.01 24 6 -0.00 -0.00 0.00 -0.03 -0.13 0.07 -0.06 -0.12 0.09 25 6 0.01 0.00 0.00 -0.06 0.10 -0.02 -0.15 0.10 -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 0.01 -0.02 28 6 0.00 -0.00 -0.00 -0.02 -0.02 -0.02 -0.04 -0.03 -0.04 29 6 -0.20 -0.02 -0.05 0.02 0.06 0.05 0.07 0.08 0.06 30 6 0.20 0.02 0.05 -0.01 0.14 0.00 -0.02 0.15 0.01 31 6 -0.00 -0.00 -0.00 -0.05 -0.11 -0.01 -0.12 -0.12 -0.05 32 1 0.00 -0.01 -0.00 -0.02 -0.03 -0.04 -0.02 -0.01 -0.03 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 0.06 0.14 -0.05 0.06 -0.06 -0.12 35 1 0.00 -0.02 -0.00 0.05 0.24 0.02 -0.11 -0.10 0.07 36 1 -0.04 0.01 -0.01 -0.04 0.00 0.08 -0.10 -0.01 0.04 37 1 0.02 -0.01 0.00 0.10 -0.21 -0.09 0.16 -0.22 -0.09 38 1 -0.46 -0.04 -0.12 0.07 0.11 -0.15 0.11 0.11 -0.13 39 1 0.42 0.03 0.10 0.10 -0.03 -0.06 0.21 -0.01 -0.01 40 1 -0.45 -0.04 -0.11 0.05 0.05 0.15 0.16 0.07 0.19 41 1 0.42 0.04 0.11 0.01 0.18 0.04 0.06 0.18 0.05 42 1 0.03 -0.02 0.03 0.09 -0.10 0.15 -0.02 -0.01 0.03 43 1 -0.01 -0.04 -0.01 -0.13 -0.20 -0.03 -0.00 -0.01 0.01 31 32 33 A A A Frequencies -- 460.9950 483.2538 487.6063 Red. masses -- 5.6205 4.7556 1.2297 Frc consts -- 0.7037 0.6544 0.1723 IR Inten -- 0.7285 14.6487 22.0246 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 0.03 -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 -0.05 0.01 -0.03 0.03 -0.02 -0.01 5 1 -0.01 -0.03 0.08 -0.09 0.10 0.39 -0.00 -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 0.01 -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 0.01 -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 0.01 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 0.22 -0.05 -0.20 -0.02 0.01 0.01 16 6 0.04 0.01 -0.04 -0.15 0.01 0.10 0.02 0.01 -0.01 17 6 0.01 0.04 0.01 -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 -0.04 0.02 0.00 19 6 0.04 0.01 -0.08 -0.20 -0.04 0.22 0.01 0.01 -0.04 20 6 -0.03 -0.02 -0.02 0.17 -0.06 -0.14 -0.02 0.01 -0.02 21 6 0.06 -0.03 0.08 -0.01 0.01 0.00 0.01 0.00 -0.01 22 6 -0.12 0.00 0.04 -0.00 0.02 0.03 0.01 0.01 -0.00 23 6 -0.14 -0.08 -0.05 -0.00 -0.07 0.01 0.02 -0.01 0.00 24 6 0.06 -0.07 0.07 -0.01 -0.07 0.04 0.01 -0.02 -0.01 25 6 0.28 0.09 0.07 0.01 0.04 0.01 -0.02 -0.00 -0.02 26 6 0.02 0.05 -0.02 0.00 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 0.09 -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 0.00 -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 0.01 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 -0.42 0.01 0.28 0.01 0.01 0.09 35 1 -0.12 0.03 0.07 0.21 0.06 -0.23 -0.10 0.00 0.07 36 1 0.18 -0.03 0.07 -0.06 0.02 -0.03 -0.01 0.01 -0.04 37 1 -0.20 -0.13 -0.14 0.01 -0.11 -0.04 0.04 -0.02 -0.00 38 1 -0.12 0.05 -0.12 0.00 0.04 -0.05 0.01 0.01 -0.01 39 1 -0.41 -0.05 -0.14 -0.02 -0.01 -0.02 0.04 -0.00 -0.01 40 1 -0.44 -0.00 -0.03 -0.04 0.02 0.05 0.04 -0.00 -0.00 41 1 -0.16 0.09 -0.02 -0.01 0.06 0.01 0.00 0.01 -0.00 42 1 -0.05 0.01 -0.01 -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 -- 536.8799 543.3454 557.9435 Red. masses -- 6.2056 7.4119 6.2881 Frc consts -- 1.0539 1.2892 1.1533 IR Inten -- 546.9684 47.2804 2.7587 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.01 -0.04 -0.03 0.14 0.13 -0.07 -0.03 -0.01 2 9 -0.06 0.03 -0.06 -0.02 0.02 -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 0.05 0.05 -0.11 -0.37 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 0.03 -0.04 -0.11 -0.07 0.12 0.23 -0.10 -0.02 -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 0.08 0.01 -0.03 0.04 -0.01 -0.04 -0.03 17 6 0.05 -0.15 0.02 0.02 -0.07 0.01 0.02 0.01 0.01 18 6 0.06 -0.15 0.04 0.03 -0.07 0.01 0.04 0.01 0.04 19 6 -0.14 0.30 -0.03 -0.07 0.13 -0.00 0.02 -0.02 0.06 20 6 -0.00 0.23 -0.12 0.01 0.10 -0.07 0.07 -0.04 -0.02 21 6 0.06 -0.07 -0.02 0.02 -0.03 0.00 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 0.04 0.10 0.06 -0.07 -0.20 -0.04 -0.00 -0.02 26 6 -0.01 -0.00 0.09 0.06 0.02 -0.20 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 -0.02 0.06 0.05 0.03 -0.10 -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 0.01 0.07 0.00 0.01 34 1 0.13 -0.08 0.30 0.05 -0.04 0.10 -0.08 -0.04 -0.01 35 1 0.02 -0.39 -0.12 0.01 -0.18 -0.06 0.06 0.03 0.04 36 1 0.26 -0.07 0.00 0.15 -0.03 0.02 -0.25 0.09 -0.04 37 1 0.08 -0.01 -0.04 0.01 -0.16 0.01 0.26 0.02 0.09 38 1 -0.01 0.00 0.05 0.05 0.01 -0.13 0.30 0.03 0.07 39 1 -0.06 0.04 0.12 0.07 -0.07 -0.31 0.03 -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 -0.02 0.04 0.05 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 -0.05 -0.01 -0.07 -0.02 -0.00 -0.31 -0.18 -0.01 37 38 39 A A A Frequencies -- 568.2042 569.6230 580.0961 Red. masses -- 3.8344 6.4916 3.5846 Frc consts -- 0.7294 1.2410 0.7107 IR Inten -- 35.8009 3.5028 43.5146 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 0.00 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 -0.13 -0.20 -0.05 0.06 0.07 -0.05 0.09 -0.08 6 7 -0.02 -0.01 -0.02 0.01 0.00 0.00 0.01 0.00 0.01 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 0.06 -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 -0.02 -0.00 -0.00 -0.02 -0.00 -0.00 13 6 -0.12 -0.02 -0.01 0.07 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 0.03 0.04 0.03 -0.01 -0.01 0.02 0.06 16 6 -0.07 -0.02 0.02 0.04 0.02 0.01 -0.03 0.04 0.05 17 6 0.21 0.01 -0.17 -0.09 -0.01 0.07 0.13 -0.01 -0.13 18 6 -0.00 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 -0.06 0.03 0.03 0.01 0.02 -0.03 21 6 0.05 0.05 0.06 -0.03 -0.05 -0.00 -0.02 -0.04 -0.01 22 6 -0.09 0.01 -0.02 0.00 -0.03 0.02 -0.14 -0.02 -0.04 23 6 -0.03 0.01 -0.01 0.01 -0.05 0.01 0.01 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 -0.02 0.02 -0.03 0.02 0.11 -0.04 0.03 -0.01 0.02 27 6 0.02 -0.05 0.02 -0.01 -0.19 0.08 -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 -0.07 0.01 0.00 -0.22 0.03 -0.02 0.01 -0.00 30 6 -0.02 0.01 -0.03 0.02 0.09 -0.06 0.05 -0.00 0.02 31 6 -0.09 0.13 -0.06 0.05 0.48 -0.14 0.21 -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 0.19 0.17 0.02 -0.06 -0.17 0.04 0.15 35 1 -0.30 -0.00 0.38 0.11 -0.02 -0.18 -0.27 -0.04 0.22 36 1 0.27 0.04 0.14 -0.11 -0.04 -0.03 0.08 -0.04 0.01 37 1 -0.03 0.02 0.01 0.01 -0.09 -0.04 -0.07 0.01 -0.01 38 1 -0.11 0.02 -0.09 0.12 0.14 -0.21 0.39 0.03 0.11 39 1 -0.04 -0.10 -0.03 0.08 -0.33 -0.02 0.32 0.05 0.09 40 1 -0.06 -0.08 0.03 0.01 -0.25 0.21 0.30 0.04 0.07 41 1 -0.12 0.04 -0.02 0.04 0.24 0.07 0.38 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 0.15 0.09 0.01 0.16 0.09 0.01 40 41 42 A A A Frequencies -- 592.5828 600.8789 637.0757 Red. masses -- 3.8830 7.6766 8.7443 Frc consts -- 0.8034 1.6330 2.0910 IR Inten -- 38.9559 62.5119 798.3193 Atom AN X Y Z X Y Z X Y Z 1 16 -0.04 0.05 -0.00 0.01 -0.10 -0.09 0.01 -0.15 -0.06 2 9 -0.05 0.00 -0.00 0.01 0.12 0.01 -0.10 -0.17 -0.11 3 9 0.01 -0.03 0.02 0.05 -0.10 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 -0.20 0.02 -0.09 -0.15 -0.07 0.07 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 0.05 -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 -0.04 -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 0.05 0.01 -0.03 -0.04 0.00 -0.04 13 6 0.13 0.02 -0.00 -0.04 0.01 0.09 0.14 0.03 0.11 14 6 0.11 -0.04 -0.01 -0.04 -0.04 0.20 0.06 -0.05 0.12 15 6 -0.01 0.03 0.08 0.08 0.09 0.12 -0.01 -0.06 -0.03 16 6 -0.05 0.05 0.07 0.12 0.14 0.10 -0.06 -0.09 -0.07 17 6 0.17 -0.02 -0.17 0.00 0.01 0.05 -0.03 -0.04 -0.08 18 6 -0.06 -0.02 0.02 -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 0.05 -0.11 -0.03 0.00 -0.02 21 6 -0.05 -0.05 -0.07 -0.09 -0.07 0.19 -0.06 -0.02 0.15 22 6 0.25 -0.04 0.05 0.04 -0.01 0.16 -0.01 0.09 0.20 23 6 0.02 -0.02 0.02 0.03 0.14 -0.06 0.03 0.08 -0.08 24 6 -0.05 -0.02 -0.01 -0.01 0.12 -0.03 -0.01 0.07 0.03 25 6 0.07 0.01 0.03 0.02 -0.03 -0.02 0.01 -0.02 -0.01 26 6 0.00 0.01 0.02 0.02 -0.05 -0.06 0.03 -0.07 -0.10 27 6 -0.02 -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 0.01 0.00 0.01 -0.01 -0.03 0.00 0.00 -0.01 30 6 -0.01 0.01 0.00 0.00 -0.05 -0.00 0.00 -0.03 0.01 31 6 -0.07 -0.02 -0.03 -0.03 0.04 0.04 -0.02 0.09 0.03 32 1 0.03 0.01 0.02 -0.02 -0.01 -0.05 0.02 -0.00 -0.03 33 1 -0.11 -0.00 -0.00 0.12 -0.00 -0.04 -0.13 -0.01 -0.08 34 1 -0.20 0.04 0.20 0.17 0.14 0.12 -0.14 -0.10 0.00 35 1 -0.33 -0.07 0.28 -0.12 -0.16 -0.31 0.17 0.10 0.19 36 1 -0.38 -0.04 -0.16 -0.27 -0.06 0.13 -0.12 -0.00 0.03 37 1 0.07 -0.04 -0.00 -0.02 0.23 0.05 -0.00 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 -0.20 -0.01 -0.03 -0.01 -0.00 -0.09 0.03 -0.03 -0.15 40 1 -0.17 -0.01 -0.03 -0.01 0.00 -0.10 0.01 0.01 -0.06 41 1 -0.16 -0.01 -0.04 -0.02 -0.07 -0.02 -0.00 -0.03 0.00 42 1 0.03 0.06 -0.09 -0.12 0.04 0.04 0.02 0.08 0.00 43 1 0.24 0.13 0.01 0.07 0.08 0.06 0.30 0.14 0.08 43 44 45 A A A Frequencies -- 657.5028 667.7190 669.9092 Red. masses -- 7.4907 4.9483 4.7233 Frc consts -- 1.9080 1.2999 1.2489 IR Inten -- 0.2415 145.0447 31.5503 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.09 0.01 -0.00 -0.10 0.02 0.01 0.09 -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 -0.02 0.01 -0.01 4 8 0.01 0.04 0.02 0.01 -0.06 -0.00 0.01 0.06 0.02 5 1 0.01 0.03 0.07 0.03 -0.12 -0.14 0.02 -0.02 0.18 6 7 -0.01 -0.00 -0.00 0.13 -0.00 0.02 0.12 -0.01 -0.02 7 7 0.02 -0.00 0.01 -0.16 -0.00 -0.05 -0.11 -0.02 -0.06 8 7 -0.02 -0.00 -0.00 0.25 0.01 0.06 0.19 0.01 0.07 9 7 0.04 -0.08 -0.04 -0.00 0.02 0.08 0.10 -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 -0.14 -0.00 -0.07 13 6 -0.01 0.01 -0.01 -0.03 -0.01 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 0.03 15 6 -0.02 -0.00 0.00 0.03 0.01 -0.05 -0.08 -0.00 0.05 16 6 0.00 -0.00 -0.01 -0.01 0.01 0.03 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 0.01 -0.00 -0.06 -0.03 -0.04 0.04 0.01 0.00 19 6 -0.00 -0.02 0.02 -0.01 -0.08 -0.06 -0.02 0.01 0.06 20 6 0.02 -0.02 -0.01 -0.06 0.03 0.06 0.10 -0.03 -0.08 21 6 -0.00 -0.09 0.01 0.03 0.17 -0.07 -0.03 -0.17 0.07 22 6 -0.01 -0.13 -0.03 -0.02 0.20 -0.02 -0.04 -0.20 -0.00 23 6 0.00 -0.03 0.02 0.00 -0.06 0.01 0.01 0.06 -0.00 24 6 -0.03 -0.01 -0.02 -0.02 -0.05 0.01 -0.13 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 -0.17 0.02 -0.03 -0.05 0.03 0.03 0.05 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 0.03 -0.00 0.01 29 6 -0.08 0.23 0.21 -0.02 0.04 0.04 -0.01 -0.04 -0.04 30 6 -0.07 -0.08 0.34 -0.01 0.00 0.06 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 -0.03 -0.01 -0.02 -0.04 -0.00 -0.05 33 1 0.06 -0.00 0.01 -0.65 -0.01 -0.15 -0.50 -0.03 -0.18 34 1 0.01 -0.00 -0.02 -0.04 0.01 0.05 0.09 -0.02 -0.07 35 1 0.02 0.02 -0.01 -0.09 -0.07 -0.03 0.08 0.04 -0.03 36 1 -0.02 -0.11 0.13 0.22 0.19 -0.20 0.01 -0.20 0.28 37 1 0.09 -0.10 -0.05 0.03 -0.06 0.03 0.32 0.06 0.07 38 1 0.03 -0.29 -0.09 0.01 -0.03 -0.05 -0.06 0.02 0.04 39 1 0.02 0.10 -0.24 -0.01 -0.00 -0.07 -0.14 -0.01 0.03 40 1 -0.09 0.24 0.15 -0.04 0.04 0.03 -0.10 -0.04 -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 0.05 0.05 0.01 0.17 43 1 -0.06 -0.05 -0.02 -0.09 0.04 0.12 -0.13 -0.03 0.14 46 47 48 A A A Frequencies -- 675.0565 696.8850 698.0523 Red. masses -- 3.5516 4.9822 3.9395 Frc consts -- 0.9536 1.4256 1.1310 IR Inten -- 9.9502 58.5879 5.3461 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.03 -0.00 -0.01 -0.03 0.03 0.00 0.02 -0.01 2 9 -0.00 -0.01 -0.00 -0.02 -0.02 -0.03 0.02 0.01 0.02 3 9 -0.01 0.00 0.00 -0.02 -0.00 0.03 0.01 0.00 -0.01 4 8 0.00 0.00 0.00 -0.01 -0.04 -0.01 0.01 0.02 0.01 5 1 0.01 -0.01 -0.02 -0.03 0.03 0.02 0.02 -0.03 -0.01 6 7 0.04 0.00 0.01 -0.15 0.00 -0.00 -0.22 -0.02 -0.08 7 7 -0.04 -0.00 -0.01 -0.13 0.01 -0.01 -0.21 -0.02 -0.06 8 7 0.08 0.00 0.02 0.04 -0.00 -0.01 0.09 0.01 0.04 9 7 -0.19 -0.03 -0.07 0.05 -0.01 0.02 -0.03 0.01 -0.01 10 7 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 0.00 0.01 11 6 -0.00 -0.00 -0.00 0.14 0.01 0.06 0.24 0.00 0.03 12 6 -0.06 -0.00 -0.01 0.06 -0.01 0.03 0.09 0.00 -0.00 13 6 -0.02 -0.00 -0.00 0.08 -0.01 -0.06 -0.04 0.02 0.05 14 6 -0.01 0.01 -0.01 0.06 -0.04 -0.01 -0.04 0.02 -0.00 15 6 -0.07 0.00 0.06 -0.20 0.01 0.24 0.08 -0.00 -0.11 16 6 0.02 -0.01 -0.02 0.07 0.01 -0.03 -0.03 -0.01 0.01 17 6 -0.02 -0.00 0.02 -0.07 -0.01 0.05 0.03 0.00 -0.02 18 6 0.02 0.00 -0.01 0.06 0.01 -0.06 -0.03 -0.01 0.03 19 6 -0.03 0.02 0.03 -0.09 0.05 0.07 0.04 -0.03 -0.03 20 6 0.07 -0.01 -0.07 0.20 -0.02 -0.20 -0.08 0.01 0.09 21 6 0.04 -0.02 0.02 -0.01 0.11 -0.08 0.01 -0.05 0.04 22 6 0.09 -0.04 0.01 -0.01 0.11 -0.05 0.01 -0.05 0.03 23 6 -0.03 0.00 -0.01 0.01 -0.05 0.01 -0.01 0.02 -0.00 24 6 0.30 0.01 0.08 -0.06 -0.04 -0.02 0.03 0.02 0.01 25 6 0.00 -0.00 0.00 -0.01 -0.00 -0.01 0.01 0.00 0.00 26 6 -0.09 -0.01 -0.02 0.02 0.01 0.01 -0.01 -0.00 -0.00 27 6 0.06 0.01 0.01 -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 -0.01 -0.00 -0.00 29 6 0.05 0.01 0.02 -0.02 0.01 0.02 0.01 -0.00 -0.01 30 6 -0.08 -0.01 -0.01 0.01 0.00 0.03 -0.01 -0.00 -0.01 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 0.45 0.02 0.12 0.74 0.03 0.15 33 1 -0.21 -0.01 -0.05 0.19 0.01 0.08 0.28 -0.00 0.01 34 1 0.10 -0.01 -0.07 0.43 0.02 -0.27 -0.20 -0.01 0.12 35 1 0.04 0.00 -0.02 -0.00 0.01 0.00 0.00 -0.01 -0.01 36 1 -0.19 -0.02 0.00 -0.05 0.13 -0.23 0.04 -0.06 0.11 37 1 -0.66 -0.01 -0.18 0.11 -0.05 0.03 -0.06 0.03 -0.01 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 -0.07 -0.00 -0.02 0.04 0.00 0.01 40 1 0.29 0.03 0.08 -0.07 0.00 0.01 0.04 -0.00 -0.00 41 1 0.07 0.01 0.02 -0.01 0.01 0.03 0.01 -0.01 -0.01 42 1 -0.00 -0.01 0.03 0.05 0.00 -0.07 -0.03 0.01 0.10 43 1 -0.07 -0.02 0.02 0.11 0.02 -0.06 -0.08 -0.01 0.06 49 50 51 A A A Frequencies -- 743.1867 749.2878 776.5503 Red. masses -- 2.8294 6.3391 6.4655 Frc consts -- 0.9207 2.0969 2.2972 IR Inten -- 10.9530 109.5009 19.2101 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 0.00 -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 0.00 0.03 -0.04 -0.08 -0.04 0.04 0.03 8 7 0.01 -0.00 -0.00 -0.07 0.03 0.08 0.11 -0.01 -0.04 9 7 -0.02 0.00 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 -0.00 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 -0.00 -0.02 -0.08 0.03 0.32 -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 -0.00 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 -0.03 0.04 21 6 0.02 -0.02 0.01 0.00 0.24 0.03 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 0.00 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 -0.11 -0.01 -0.03 -0.03 0.05 0.04 0.01 -0.03 -0.00 28 6 0.22 0.02 0.05 0.02 0.02 0.03 -0.00 -0.01 -0.02 29 6 -0.11 -0.01 -0.03 -0.03 -0.01 0.06 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 -0.06 -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 0.02 0.08 34 1 -0.02 -0.01 0.00 0.08 0.10 0.13 0.26 0.28 0.37 35 1 0.00 -0.00 -0.01 0.05 0.06 0.05 0.16 0.14 0.16 36 1 -0.06 -0.02 0.00 0.17 0.24 0.02 -0.20 -0.02 0.02 37 1 -0.65 0.01 -0.17 -0.12 -0.06 -0.05 0.01 0.01 -0.00 38 1 0.38 0.03 0.08 0.02 0.05 0.14 -0.01 -0.04 -0.05 39 1 -0.22 -0.02 -0.05 -0.04 0.05 0.03 -0.00 -0.02 0.01 40 1 -0.25 -0.02 -0.07 -0.04 -0.01 0.03 -0.00 0.02 -0.01 41 1 0.32 0.02 0.07 0.02 0.02 0.13 -0.01 -0.01 -0.06 42 1 0.01 -0.01 -0.01 -0.28 0.09 0.26 -0.11 -0.09 -0.18 43 1 -0.02 -0.01 -0.02 0.05 0.16 0.32 -0.17 -0.06 -0.17 52 53 54 A A A Frequencies -- 790.1558 796.5685 817.7995 Red. masses -- 6.7739 1.7660 3.0849 Frc consts -- 2.4918 0.6602 1.2156 IR Inten -- 15.0636 63.6018 132.5309 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 0.04 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 0.00 -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 -0.17 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 0.00 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 0.01 0.01 -0.02 0.00 0.00 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 -0.00 -0.02 0.01 0.17 0.15 22 6 -0.02 0.04 0.10 0.04 0.00 0.01 -0.02 -0.08 -0.04 23 6 -0.02 -0.10 -0.05 -0.17 0.00 -0.04 -0.03 0.05 0.00 24 6 0.06 -0.05 -0.13 0.13 0.00 0.04 0.01 0.03 -0.01 25 6 0.03 -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 -0.00 0.01 0.00 28 6 -0.02 0.04 0.11 0.08 0.00 0.01 0.01 0.00 0.01 29 6 -0.03 -0.19 0.14 -0.04 0.01 -0.02 -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 -0.48 -0.07 0.21 35 1 0.06 0.01 -0.03 -0.01 0.00 0.02 0.11 -0.03 -0.25 36 1 -0.09 -0.12 0.03 0.10 -0.01 0.00 -0.45 0.17 0.17 37 1 0.11 -0.02 0.09 0.86 0.00 0.23 0.17 0.05 0.05 38 1 -0.07 0.27 0.28 0.22 0.01 0.04 0.00 0.00 0.03 39 1 0.02 0.10 -0.13 0.05 -0.00 0.01 -0.00 0.01 0.00 40 1 0.03 -0.16 -0.02 0.08 0.02 0.02 0.02 -0.01 -0.01 41 1 -0.07 0.07 0.42 0.25 0.02 0.04 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 0.13 0.04 -0.16 55 56 57 A A A Frequencies -- 845.3712 848.7537 856.1502 Red. masses -- 1.5684 1.3645 1.5877 Frc consts -- 0.6604 0.5792 0.6857 IR Inten -- 43.1436 10.4843 115.1450 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 -0.00 -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 -0.12 -0.03 0.09 0.00 0.00 -0.00 0.04 -0.01 -0.05 17 6 0.03 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 0.02 0.02 21 6 -0.00 0.04 0.05 -0.01 0.00 -0.00 -0.02 0.01 0.00 22 6 -0.00 -0.04 0.01 0.00 -0.00 0.00 0.01 -0.01 0.01 23 6 -0.01 0.03 0.02 0.01 -0.00 0.01 -0.00 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 -0.01 -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 0.72 -0.03 -0.54 -0.03 0.00 0.02 -0.27 -0.01 0.17 35 1 -0.22 0.02 0.22 -0.01 -0.00 0.02 -0.59 -0.03 0.67 36 1 -0.09 0.04 0.10 0.03 0.00 0.01 0.14 0.01 0.06 37 1 0.01 0.04 0.04 0.01 0.01 0.02 -0.04 0.03 0.04 38 1 0.01 0.01 0.01 0.64 0.06 0.16 -0.03 0.01 -0.00 39 1 0.02 0.01 -0.01 0.61 0.05 0.15 -0.03 -0.00 -0.02 40 1 0.00 -0.02 -0.02 -0.24 -0.02 -0.06 0.02 -0.01 -0.01 41 1 -0.00 -0.01 0.01 -0.25 -0.02 -0.06 0.02 -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 -- 865.5397 872.8994 878.3451 Red. masses -- 1.4712 1.5965 2.7590 Frc consts -- 0.6494 0.7167 1.2541 IR Inten -- 11.1970 35.7842 291.0424 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 0.02 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 -0.24 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 -0.00 -0.01 -0.02 9 7 0.00 -0.01 -0.00 0.01 -0.00 0.00 -0.02 -0.06 -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 -0.01 0.01 0.00 -0.00 0.15 0.05 -0.04 14 6 -0.01 -0.00 -0.00 -0.01 0.00 0.00 -0.09 0.03 0.03 15 6 0.00 -0.00 -0.00 -0.01 0.01 -0.01 -0.07 0.08 -0.07 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 -0.05 0.08 19 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.02 -0.06 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 0.01 -0.00 -0.12 0.08 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 0.06 0.09 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 0.11 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 -0.04 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 -0.00 0.00 0.01 33 1 0.95 0.01 0.18 -0.01 -0.00 -0.00 -0.02 -0.02 0.02 34 1 0.02 0.00 -0.01 0.01 0.00 0.00 0.08 0.05 0.02 35 1 -0.04 -0.00 0.04 0.03 0.00 -0.02 0.24 0.01 -0.13 36 1 -0.06 0.02 0.02 0.05 0.00 0.01 0.67 0.05 0.25 37 1 0.01 0.01 0.02 -0.11 0.01 -0.01 -0.13 0.11 0.13 38 1 -0.00 0.00 0.00 0.11 0.01 0.03 -0.05 0.02 0.00 39 1 0.00 0.00 -0.01 0.13 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 0.00 -0.00 0.00 0.57 0.04 0.14 -0.07 -0.04 -0.00 42 1 -0.01 -0.00 -0.03 0.02 0.00 -0.01 0.28 0.03 -0.09 43 1 -0.00 0.01 0.01 0.01 -0.00 -0.01 0.14 -0.01 -0.09 61 62 63 A A A Frequencies -- 898.3098 904.3299 909.5673 Red. masses -- 2.3010 1.4050 4.7019 Frc consts -- 1.0940 0.6770 2.2919 IR Inten -- 236.2574 6.6229 14.7740 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 -0.00 -0.10 2 9 -0.02 -0.02 -0.03 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 0.09 -0.00 -0.00 -0.01 -0.00 0.03 0.13 0.02 5 1 0.04 -0.01 0.02 -0.00 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 -0.02 -0.01 0.01 0.02 0.00 0.00 0.01 0.02 -0.01 13 6 -0.01 -0.07 -0.06 0.00 0.01 0.00 -0.11 -0.08 0.04 14 6 -0.02 -0.02 0.07 0.00 0.00 -0.00 0.10 -0.06 -0.04 15 6 0.06 -0.06 0.05 -0.00 0.00 -0.00 0.04 -0.06 0.09 16 6 0.02 -0.04 0.04 -0.00 0.00 -0.00 0.05 -0.04 0.02 17 6 0.02 0.01 0.01 -0.00 -0.00 -0.00 0.02 0.00 0.01 18 6 -0.04 0.05 -0.04 0.00 -0.00 0.00 -0.07 0.06 -0.01 19 6 -0.01 0.04 -0.02 0.00 -0.00 0.00 -0.01 0.06 -0.02 20 6 -0.02 -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 -0.02 -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 0.04 -0.03 -0.09 -0.00 -0.00 0.00 -0.06 0.12 0.23 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 0.06 26 6 -0.00 -0.02 0.01 0.00 -0.00 -0.00 0.00 0.07 -0.04 27 6 -0.01 -0.03 0.04 -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 -0.01 0.04 0.00 0.00 0.00 -0.00 0.02 -0.14 -0.01 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 0.09 -0.03 0.01 0.95 0.03 0.21 0.05 -0.02 -0.00 33 1 0.03 0.01 0.05 -0.12 -0.00 -0.03 -0.02 0.02 -0.01 34 1 0.03 -0.04 -0.03 0.00 0.00 -0.00 -0.11 -0.04 0.07 35 1 -0.03 0.02 -0.07 -0.00 -0.00 0.01 0.11 0.03 -0.23 36 1 0.86 -0.06 0.16 -0.04 0.00 -0.01 0.31 -0.01 -0.24 37 1 -0.07 -0.08 -0.18 0.00 0.00 0.00 -0.13 0.22 0.36 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 -0.11 -0.03 -0.15 0.02 0.01 0.02 -0.34 -0.02 0.01 43 1 0.09 0.04 -0.04 -0.01 -0.01 -0.01 -0.03 0.08 0.11 64 65 66 A A A Frequencies -- 934.9637 948.0775 977.5048 Red. masses -- 3.6680 3.9959 6.8553 Frc consts -- 1.8892 2.1162 3.8594 IR Inten -- 561.3465 57.7607 11.5597 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 -0.05 -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 -0.03 0.00 0.01 -0.01 -0.01 6 7 0.00 0.01 -0.01 0.00 0.02 0.00 -0.07 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 -0.04 -0.00 -0.02 -0.13 0.17 13 6 0.02 0.20 -0.04 -0.01 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 0.06 -0.01 0.08 0.05 -0.07 0.07 -0.00 0.00 -0.00 17 6 0.02 0.01 0.02 0.03 0.01 0.02 -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 0.05 -0.02 -0.00 0.06 -0.01 -0.00 0.00 -0.00 20 6 -0.03 -0.07 -0.00 -0.01 -0.03 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 0.13 -0.16 -0.07 -0.18 0.27 -0.00 0.01 -0.00 24 6 -0.02 0.03 0.09 0.03 -0.02 -0.10 -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 -0.01 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 -0.07 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 0.01 -0.35 -0.15 0.02 0.55 0.01 0.00 -0.01 38 1 0.01 0.04 -0.04 0.00 -0.05 0.08 -0.02 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 0.03 -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 0.27 0.37 0.02 0.21 -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 -- 979.9374 1002.7127 1004.4336 Red. masses -- 1.3374 1.3352 3.0175 Frc consts -- 0.7566 0.7910 1.7937 IR Inten -- 1.0769 0.7522 195.5127 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 0.02 0.00 -0.11 0.55 0.01 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 -0.01 0.00 -0.00 -0.18 0.10 -0.07 14 6 0.00 -0.00 0.00 0.01 -0.00 0.01 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 -0.06 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 -0.11 0.02 -0.14 35 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.08 -0.05 -0.01 36 1 0.01 0.00 0.00 0.01 -0.00 -0.00 0.20 0.01 -0.12 37 1 -0.03 -0.01 0.00 -0.01 -0.00 -0.01 0.01 0.02 -0.04 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 0.03 -0.00 0.01 -0.01 -0.01 0.00 40 1 0.05 0.00 0.01 -0.62 -0.05 -0.16 0.04 0.01 0.01 41 1 -0.05 -0.00 -0.01 0.72 0.05 0.17 -0.05 -0.01 -0.01 42 1 0.00 -0.00 0.00 0.00 -0.00 0.01 0.13 -0.03 0.35 43 1 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 -0.29 -0.27 -0.30 70 71 72 A A A Frequencies -- 1031.8911 1036.3898 1045.6414 Red. masses -- 3.6229 2.8995 3.1013 Frc consts -- 2.2729 1.8350 1.9978 IR Inten -- 860.6355 4.6235 100.0396 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 0.00 -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 0.06 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 0.14 -0.19 15 6 0.07 -0.16 0.08 0.01 -0.02 0.01 -0.03 0.04 0.02 16 6 -0.07 0.25 -0.08 -0.00 0.03 -0.01 0.02 -0.06 -0.00 17 6 -0.05 -0.00 -0.04 -0.00 -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 -0.00 19 6 -0.02 0.10 -0.04 -0.00 0.01 -0.00 0.00 -0.04 0.01 20 6 -0.05 -0.11 -0.04 -0.00 -0.01 -0.00 0.03 0.04 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 0.04 0.00 0.01 -0.03 -0.02 24 6 0.00 0.02 -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 0.02 -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 0.02 -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 0.04 0.02 34 1 -0.18 0.26 -0.42 -0.02 0.03 -0.04 -0.03 -0.07 0.12 35 1 -0.10 -0.58 -0.08 -0.01 -0.06 -0.02 0.10 0.17 -0.06 36 1 0.10 0.02 0.24 0.02 0.00 0.04 0.15 0.01 0.64 37 1 -0.03 -0.03 0.07 -0.01 0.06 0.04 0.01 -0.08 -0.09 38 1 -0.02 -0.04 0.07 0.06 0.25 -0.37 0.01 -0.01 -0.01 39 1 -0.01 0.06 0.02 0.06 -0.43 -0.10 -0.01 0.02 0.01 40 1 -0.01 -0.03 0.03 0.08 0.26 -0.34 -0.00 -0.01 0.01 41 1 -0.01 0.07 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 -0.08 0.15 0.26 73 74 75 A A A Frequencies -- 1052.8074 1100.2269 1148.7867 Red. masses -- 4.3260 2.1149 1.3464 Frc consts -- 2.8251 1.5084 1.0469 IR Inten -- 51.9199 28.7445 13.7085 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 0.14 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 -0.03 0.07 0.06 -0.00 -0.01 0.01 -0.00 0.00 -0.00 14 6 0.03 0.01 0.04 0.02 0.01 -0.06 -0.00 0.00 0.01 15 6 0.00 0.00 -0.01 0.00 -0.00 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 -0.00 -0.01 -0.00 -0.01 -0.00 36 1 -0.01 -0.01 -0.10 0.01 -0.01 0.01 -0.01 0.00 0.02 37 1 0.00 0.01 0.00 -0.15 0.59 0.57 0.00 -0.03 -0.03 38 1 0.00 0.00 -0.00 -0.09 -0.08 0.32 -0.08 0.02 0.35 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 0.11 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 -- 1177.2612 1180.4083 1194.1352 Red. masses -- 1.7094 1.8968 1.8795 Frc consts -- 1.3958 1.5571 1.5791 IR Inten -- 79.5235 24.5505 209.4617 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 -0.01 -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 -0.03 -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 0.64 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 0.23 0.03 -0.00 0.05 0.37 0.03 0.52 35 1 0.04 0.11 0.03 0.02 0.04 0.01 0.24 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 -0.00 -0.02 -0.00 0.00 -0.00 -0.00 -0.00 0.01 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 -0.40 0.06 0.48 -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 -- 1209.4738 1214.0981 1240.6805 Red. masses -- 1.2139 1.4310 3.2600 Frc consts -- 1.0462 1.2428 2.9566 IR Inten -- 4.3125 4.1313 58.6203 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 -0.00 0.00 0.03 -0.02 7 7 -0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.01 0.01 0.03 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 0.01 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 0.01 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 0.02 -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 0.03 -0.02 -0.10 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 -0.02 0.02 0.09 28 6 0.02 -0.03 -0.09 -0.00 0.00 0.00 -0.08 0.11 0.29 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 -0.21 -0.10 33 1 -0.00 0.00 0.00 -0.01 0.04 0.05 -0.04 0.12 0.20 34 1 0.01 0.00 0.02 0.39 0.01 0.56 -0.01 -0.00 -0.02 35 1 0.01 0.01 0.01 -0.30 -0.56 -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 -0.23 -0.31 38 1 0.08 0.08 -0.40 -0.00 -0.00 0.00 0.11 -0.05 -0.45 39 1 -0.14 0.50 0.39 0.00 -0.00 -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 -0.19 0.00 0.00 -0.00 0.12 -0.32 -0.39 42 1 -0.00 0.00 -0.00 0.07 -0.01 -0.05 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 -- 1243.6977 1250.4168 1260.9622 Red. masses -- 1.5856 1.8528 4.2726 Frc consts -- 1.4450 1.7069 4.0026 IR Inten -- 13.5585 52.1020 152.2625 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 0.10 0.00 6 7 -0.01 -0.08 0.06 0.00 0.03 -0.02 0.00 0.04 -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 0.05 -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 -0.03 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 -0.06 -0.01 13 6 0.00 -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 0.12 0.03 15 6 -0.01 0.00 -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 0.01 0.01 -0.01 -0.01 -0.01 0.15 0.18 0.16 18 6 0.01 0.00 0.01 -0.00 -0.00 -0.00 0.09 0.04 0.09 19 6 0.00 -0.01 0.01 0.00 0.01 -0.00 0.02 -0.14 0.02 20 6 -0.01 -0.02 -0.01 0.00 -0.01 0.00 -0.17 -0.09 -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 -0.03 -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 0.08 -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 0.01 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 -0.20 -0.08 0.02 -0.21 -0.07 33 1 0.11 -0.32 -0.55 -0.03 0.08 0.16 -0.02 0.05 0.16 34 1 0.01 0.01 0.01 0.04 -0.00 0.05 -0.10 0.07 -0.14 35 1 -0.03 -0.08 -0.02 -0.01 0.01 0.01 -0.10 -0.50 -0.10 36 1 -0.00 -0.03 -0.02 -0.07 -0.08 0.27 0.08 0.03 -0.32 37 1 -0.02 0.05 0.07 -0.14 0.38 0.53 0.00 -0.01 -0.00 38 1 0.03 -0.00 -0.15 0.06 0.03 -0.30 0.00 -0.00 -0.01 39 1 0.00 -0.01 0.00 0.02 -0.04 -0.07 -0.01 0.02 0.02 40 1 0.02 0.01 -0.07 0.08 0.00 -0.31 -0.01 0.00 0.03 41 1 0.04 -0.11 -0.12 0.06 -0.23 -0.18 0.01 -0.02 -0.02 42 1 -0.04 -0.03 -0.08 -0.08 0.01 0.08 -0.33 0.03 0.21 43 1 0.06 0.03 -0.03 0.07 -0.00 -0.06 0.21 -0.00 -0.12 85 86 87 A A A Frequencies -- 1277.1221 1293.0843 1307.0704 Red. masses -- 3.7007 3.1509 1.6641 Frc consts -- 3.5563 3.1041 1.6751 IR Inten -- 106.7049 186.1695 58.2446 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 0.03 0.02 0.03 0.01 0.01 0.01 3 9 -0.00 -0.00 -0.00 -0.01 -0.01 -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 0.06 -0.01 0.07 -0.60 -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 0.02 -0.00 -0.02 0.01 8 7 0.03 0.07 -0.08 0.02 0.05 -0.04 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 -0.04 -0.02 0.00 -0.04 -0.01 13 6 -0.02 -0.04 0.03 -0.04 -0.03 0.02 0.01 -0.03 0.04 14 6 -0.02 0.20 0.05 0.06 0.22 0.10 -0.12 0.02 -0.04 15 6 0.03 -0.01 0.03 0.05 0.01 0.05 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 -0.06 -0.02 -0.03 -0.02 18 6 -0.02 -0.00 -0.02 -0.02 0.01 -0.02 -0.03 -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 -0.04 0.05 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 0.26 0.01 0.01 -0.14 -0.05 -0.02 -0.07 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 0.11 0.00 -0.01 -0.11 0.06 0.01 0.02 -0.02 25 6 0.02 0.04 -0.08 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 0.05 -0.01 0.06 0.02 -0.01 0.01 -0.05 -0.02 -0.05 35 1 -0.02 0.02 -0.00 -0.05 -0.07 -0.07 -0.01 0.07 0.01 36 1 -0.10 -0.20 0.30 0.07 0.04 -0.42 0.15 0.10 -0.57 37 1 0.09 -0.35 -0.36 -0.01 0.11 0.05 -0.02 0.04 0.08 38 1 -0.06 -0.06 0.30 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 0.20 0.12 0.01 -0.06 -0.04 42 1 -0.31 0.01 0.17 -0.20 -0.00 0.13 -0.07 0.00 -0.00 43 1 0.29 0.05 -0.15 0.17 0.07 -0.08 0.19 0.05 -0.05 88 89 90 A A A Frequencies -- 1327.4274 1332.9322 1341.3984 Red. masses -- 1.5879 2.6928 2.1374 Frc consts -- 1.6485 2.8189 2.2659 IR Inten -- 54.7717 5.4084 39.1786 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 0.46 0.02 0.01 -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 0.00 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 0.03 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 0.00 -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 -0.07 -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 0.01 -0.05 25 6 0.00 -0.11 0.02 -0.00 -0.03 0.03 -0.02 0.02 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 0.04 -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 0.42 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 -0.11 -0.07 0.42 -0.01 -0.01 0.06 0.10 0.06 -0.36 37 1 0.00 0.02 -0.01 0.00 0.00 -0.01 0.00 -0.00 0.01 38 1 0.08 0.07 -0.38 0.05 0.04 -0.21 0.10 0.06 -0.43 39 1 0.06 -0.20 -0.16 0.04 -0.13 -0.11 0.10 -0.37 -0.29 40 1 -0.08 -0.04 0.33 -0.04 -0.03 0.15 -0.08 -0.11 0.36 41 1 -0.08 0.30 0.21 -0.03 0.13 0.10 -0.06 0.20 0.18 42 1 0.02 -0.00 -0.04 -0.03 0.02 0.01 -0.08 0.01 0.04 43 1 0.13 -0.02 -0.11 -0.32 0.03 0.35 -0.09 -0.01 0.06 91 92 93 A A A Frequencies -- 1362.2396 1371.1984 1381.5939 Red. masses -- 2.7522 2.4385 6.0860 Frc consts -- 3.0091 2.7013 6.8445 IR Inten -- 304.5093 8.3266 19.6008 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 -0.00 0.01 7 7 0.01 0.03 -0.05 0.01 0.04 -0.05 -0.00 -0.00 0.02 8 7 0.01 -0.04 0.04 0.01 -0.06 0.07 0.02 0.03 -0.04 9 7 -0.04 -0.02 0.15 0.03 -0.01 -0.11 0.00 -0.04 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 -0.04 0.03 -0.00 -0.04 0.01 0.00 -0.00 -0.00 12 6 -0.01 -0.01 0.05 -0.01 -0.00 0.06 0.00 -0.01 -0.00 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 0.04 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 0.03 -0.05 0.03 -0.12 0.32 -0.13 18 6 -0.00 -0.00 -0.00 0.00 0.04 0.01 0.00 -0.18 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 0.33 -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 0.05 0.09 -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 0.07 -0.03 25 6 0.01 0.10 -0.07 -0.01 -0.09 0.06 -0.00 -0.09 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 0.16 -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 -0.07 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 -0.03 0.09 0.07 -0.00 0.02 0.01 33 1 -0.01 0.01 0.09 -0.01 0.00 0.09 0.02 -0.05 -0.05 34 1 0.00 -0.00 0.01 -0.04 0.02 -0.04 0.26 -0.11 0.31 35 1 -0.00 0.02 0.01 0.00 0.01 -0.02 0.05 -0.10 0.03 36 1 -0.00 0.00 0.01 0.02 0.01 -0.10 0.09 0.01 -0.23 37 1 -0.04 0.05 0.14 0.02 -0.05 -0.09 0.00 -0.04 0.00 38 1 0.00 -0.04 -0.00 0.02 0.04 -0.07 0.02 0.02 -0.08 39 1 0.03 -0.18 -0.07 -0.00 0.05 -0.01 0.02 -0.06 -0.07 40 1 -0.06 -0.08 0.26 0.02 0.03 -0.10 -0.02 -0.00 0.08 41 1 -0.02 0.03 0.06 -0.00 0.02 -0.01 -0.01 0.05 0.03 42 1 0.38 -0.08 -0.09 0.35 -0.08 -0.06 0.28 -0.07 -0.12 43 1 0.54 0.05 -0.46 0.62 0.04 -0.54 0.23 0.11 -0.09 94 95 96 A A A Frequencies -- 1389.7329 1391.9605 1425.5666 Red. masses -- 3.4797 3.5935 4.0593 Frc consts -- 3.9596 4.1023 4.8605 IR Inten -- 220.6633 361.6232 75.7793 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 0.05 0.01 -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 -0.05 -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 -0.03 -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 0.08 -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 -0.05 -0.03 15 6 0.01 -0.07 0.02 0.02 0.06 0.01 0.18 0.09 0.18 16 6 0.03 -0.02 0.03 -0.02 -0.02 -0.02 -0.11 -0.12 -0.13 17 6 -0.05 0.07 -0.05 -0.01 -0.03 -0.01 -0.10 0.01 -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 -0.00 0.03 0.01 -0.01 0.01 -0.07 -0.13 -0.07 20 6 -0.01 0.08 -0.02 0.01 -0.02 0.01 -0.07 0.05 -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 0.02 -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 0.05 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 0.02 -0.13 -0.00 0.00 0.01 30 6 0.01 -0.04 -0.04 -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 0.06 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 0.00 -0.04 -0.01 -0.05 -0.04 -0.02 -0.10 -0.65 -0.23 36 1 0.01 0.00 -0.00 0.06 0.01 -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 -0.05 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 0.39 0.04 0.03 -0.16 43 1 0.08 -0.18 -0.29 -0.21 -0.18 -0.03 -0.04 -0.10 -0.06 97 98 99 A A A Frequencies -- 1433.3142 1464.2873 1465.2830 Red. masses -- 4.3319 3.4171 1.5057 Frc consts -- 5.2434 4.3168 1.9047 IR Inten -- 17.6512 77.5691 111.3682 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 0.03 -0.00 -0.00 0.03 -0.01 6 7 0.04 0.06 -0.20 0.00 0.00 -0.00 0.01 0.01 -0.03 7 7 -0.04 0.10 0.18 0.00 -0.01 -0.00 0.00 -0.02 -0.00 8 7 0.00 0.15 -0.02 -0.00 0.01 0.01 -0.02 0.05 0.05 9 7 -0.00 -0.00 0.00 0.01 0.04 -0.05 -0.00 -0.00 0.01 10 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 11 6 0.05 -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 -0.01 -0.00 0.00 -0.04 0.00 13 6 0.02 -0.04 -0.00 -0.01 -0.01 -0.01 -0.01 -0.05 -0.10 14 6 0.01 -0.01 0.02 -0.01 0.00 0.01 -0.01 0.00 0.01 15 6 -0.01 -0.00 -0.01 0.00 -0.02 0.00 0.01 -0.04 0.01 16 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.03 0.01 -0.04 17 6 0.01 -0.01 0.01 -0.00 0.00 -0.00 0.04 0.03 0.04 18 6 -0.00 -0.00 -0.00 0.01 0.01 0.01 0.03 0.00 0.03 19 6 -0.00 0.01 -0.00 -0.01 -0.00 -0.01 -0.06 -0.00 -0.07 20 6 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.03 0.01 0.03 21 6 -0.00 -0.00 -0.00 0.02 0.01 -0.04 -0.00 -0.00 0.01 22 6 0.00 0.00 -0.01 -0.01 -0.01 0.05 0.00 0.00 -0.01 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 0.05 0.00 0.00 -0.01 25 6 0.00 0.00 -0.00 0.00 0.11 -0.05 -0.00 -0.00 0.00 26 6 0.00 -0.00 -0.00 0.05 -0.08 -0.18 -0.00 0.00 0.01 27 6 -0.00 -0.00 0.00 -0.05 0.04 0.18 0.00 -0.00 -0.01 28 6 -0.00 0.00 0.00 0.00 0.12 -0.05 0.00 -0.01 0.00 29 6 0.00 -0.00 -0.00 0.05 -0.10 -0.15 -0.00 0.00 0.01 30 6 -0.00 -0.00 0.00 -0.05 0.07 0.19 0.00 -0.00 -0.01 31 6 0.00 -0.00 0.00 -0.00 -0.03 0.01 -0.00 0.00 -0.00 32 1 -0.01 0.35 0.03 0.00 -0.01 -0.00 0.01 -0.05 -0.03 33 1 0.06 -0.46 -0.24 -0.00 0.00 0.02 -0.01 -0.01 0.06 34 1 -0.00 0.01 -0.00 0.01 0.00 0.01 0.12 0.01 0.15 35 1 0.01 0.02 0.01 0.01 -0.01 -0.01 0.05 0.04 0.04 36 1 -0.01 -0.01 0.03 -0.03 0.00 0.09 0.01 -0.00 -0.03 37 1 -0.00 0.00 0.00 0.01 0.03 -0.04 0.00 -0.01 -0.01 38 1 -0.00 -0.00 0.00 -0.08 -0.20 0.42 0.01 0.01 -0.02 39 1 0.00 -0.00 0.00 0.07 -0.39 -0.13 -0.00 0.01 -0.00 40 1 -0.00 -0.00 0.00 -0.06 -0.21 0.32 0.00 0.01 -0.02 41 1 -0.00 -0.00 0.00 0.08 -0.42 -0.17 -0.00 0.01 0.00 42 1 0.05 0.01 -0.46 0.05 -0.02 0.02 0.33 -0.21 0.50 43 1 -0.27 -0.09 0.18 0.03 0.06 0.02 0.12 0.59 0.37 100 101 102 A A A Frequencies -- 1479.2814 1492.1995 1499.9252 Red. masses -- 2.8858 4.3781 3.3091 Frc consts -- 3.7207 5.7436 4.3862 IR Inten -- 201.7465 445.1906 27.7124 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 -0.01 -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 -0.01 0.04 0.02 0.00 -0.00 -0.00 -0.05 0.24 0.19 9 7 0.01 0.00 -0.02 0.05 0.03 -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 -0.05 -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 0.00 0.11 -0.00 0.01 0.00 0.01 -0.00 0.01 -0.00 16 6 0.09 -0.03 0.11 -0.02 -0.01 -0.03 -0.00 -0.00 -0.00 17 6 -0.11 -0.10 -0.13 0.02 0.04 0.02 0.00 0.00 0.00 18 6 -0.04 0.04 -0.04 0.00 -0.02 0.00 -0.00 -0.01 -0.00 19 6 0.15 -0.02 0.16 -0.02 -0.00 -0.02 0.00 0.00 0.00 20 6 -0.11 -0.03 -0.12 0.02 0.00 0.02 0.00 -0.00 0.00 21 6 0.00 0.01 -0.01 0.00 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 -0.02 -0.01 0.04 -0.18 -0.15 0.00 -0.01 -0.00 24 6 -0.01 0.02 0.03 -0.09 0.12 0.34 0.00 0.02 -0.01 25 6 0.00 -0.01 -0.00 0.01 -0.03 -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 -0.01 -0.00 0.01 -0.07 0.00 0.00 0.00 -0.00 28 6 -0.00 -0.00 0.01 -0.03 0.02 0.10 0.00 -0.01 0.00 29 6 -0.00 0.01 -0.00 0.01 0.07 -0.04 -0.00 0.00 0.00 30 6 0.00 -0.01 -0.01 0.02 -0.10 -0.07 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 -0.01 0.00 -0.00 0.00 0.02 -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 -0.30 -0.03 -0.39 0.06 -0.01 0.09 0.00 -0.00 0.01 35 1 -0.15 -0.21 -0.14 0.03 0.04 0.03 0.00 0.01 0.00 36 1 -0.03 -0.00 0.13 -0.00 0.01 0.02 -0.02 0.01 0.05 37 1 -0.01 0.01 0.04 -0.11 0.20 0.42 0.00 -0.01 -0.00 38 1 -0.00 0.00 0.02 -0.08 -0.02 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 -0.00 40 1 -0.01 0.00 0.02 -0.08 0.01 0.34 0.00 0.01 -0.01 41 1 -0.01 0.03 0.02 -0.07 0.25 0.22 -0.00 0.01 0.00 42 1 0.34 -0.16 0.28 0.00 0.00 -0.01 0.05 0.03 -0.71 43 1 0.09 0.42 0.27 -0.00 -0.01 -0.01 -0.15 -0.26 -0.06 103 104 105 A A A Frequencies -- 1560.2627 1572.9702 1578.9567 Red. masses -- 4.1122 4.6832 8.4547 Frc consts -- 5.8982 6.8270 12.4190 IR Inten -- 84.9718 55.2723 1064.4381 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 0.01 -0.04 0.01 0.01 -0.04 0.01 0.00 -0.01 0.02 6 7 0.00 -0.01 -0.02 0.01 -0.01 -0.03 0.01 -0.01 -0.03 7 7 0.00 -0.01 -0.01 0.01 -0.02 -0.02 0.00 -0.02 -0.01 8 7 -0.00 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 9 7 -0.01 0.04 0.03 0.01 0.04 -0.04 0.00 0.05 -0.01 10 7 0.01 -0.01 -0.03 -0.01 0.01 0.02 -0.00 0.00 0.01 11 6 -0.00 0.03 0.02 -0.01 0.05 0.04 -0.01 0.03 0.02 12 6 -0.00 -0.00 0.02 -0.01 0.01 0.05 -0.01 0.01 0.04 13 6 0.01 -0.00 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.01 14 6 0.04 0.00 -0.05 0.03 0.00 -0.03 0.02 -0.05 -0.07 15 6 -0.03 -0.06 -0.03 -0.05 -0.12 -0.04 0.11 0.37 0.10 16 6 0.01 0.04 0.01 0.02 0.07 0.02 -0.07 -0.18 -0.07 17 6 0.01 -0.09 0.01 0.01 -0.14 0.02 -0.01 0.33 -0.02 18 6 0.00 0.07 0.01 0.01 0.11 0.02 -0.07 -0.30 -0.09 19 6 0.01 -0.02 0.01 0.01 -0.04 0.01 0.05 0.10 0.05 20 6 -0.01 0.06 -0.02 -0.00 0.10 -0.02 -0.01 -0.26 0.02 21 6 -0.08 -0.08 0.23 -0.06 -0.06 0.18 -0.08 -0.06 0.23 22 6 0.07 0.07 -0.22 0.06 0.05 -0.19 0.07 0.07 -0.22 23 6 -0.01 0.06 0.04 0.01 -0.05 -0.04 -0.01 0.03 0.03 24 6 0.01 -0.13 -0.05 -0.06 0.01 0.21 -0.02 -0.10 0.09 25 6 -0.04 0.06 0.14 0.05 -0.10 -0.17 0.01 -0.04 -0.04 26 6 0.02 0.05 -0.11 -0.01 -0.04 0.06 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 -0.03 0.07 0.12 0.04 -0.00 -0.15 0.01 0.04 -0.06 29 6 0.02 0.04 -0.10 -0.03 -0.06 0.14 -0.01 -0.04 0.07 30 6 0.01 -0.09 -0.02 -0.02 0.12 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 -0.11 -0.03 0.01 -0.08 -0.03 33 1 0.00 -0.03 -0.02 0.01 -0.06 -0.06 0.01 -0.05 -0.05 34 1 -0.03 0.05 -0.06 -0.03 0.08 -0.06 0.07 -0.21 0.14 35 1 -0.04 -0.05 -0.05 -0.05 -0.08 -0.08 0.07 0.24 0.22 36 1 0.11 -0.03 -0.34 0.10 -0.02 -0.28 0.08 -0.01 -0.26 37 1 0.02 -0.01 -0.08 -0.04 0.10 0.18 -0.01 0.03 0.03 38 1 -0.10 -0.03 0.42 0.07 0.01 -0.31 0.01 -0.00 -0.02 39 1 -0.09 0.24 0.26 0.07 -0.24 -0.20 0.01 -0.07 -0.03 40 1 -0.08 -0.04 0.35 0.09 0.02 -0.37 0.03 -0.01 -0.13 41 1 -0.08 0.21 0.23 0.08 -0.23 -0.26 0.03 -0.09 -0.10 42 1 -0.04 0.01 -0.02 -0.04 0.01 -0.01 0.06 -0.02 0.01 43 1 -0.04 -0.03 0.01 -0.04 -0.02 0.01 -0.05 0.05 0.07 106 107 108 A A A Frequencies -- 1583.5642 1628.6305 1651.0205 Red. masses -- 4.5585 7.0917 8.1419 Frc consts -- 6.7351 11.0827 13.0762 IR Inten -- 66.9447 0.4719 204.0514 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 0.02 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 0.00 -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 0.31 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 -0.00 0.00 0.00 0.01 0.00 -0.13 0.02 -0.14 16 6 0.00 -0.00 0.00 -0.01 -0.00 -0.01 0.27 -0.06 0.32 17 6 -0.00 0.01 -0.00 0.00 0.00 0.00 -0.21 0.15 -0.25 18 6 0.00 -0.00 0.00 -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 -0.26 0.03 -0.28 20 6 0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.15 -0.19 0.19 21 6 0.02 0.02 -0.07 -0.02 -0.02 0.05 -0.02 -0.01 0.04 22 6 -0.02 -0.02 0.06 0.02 0.01 -0.06 0.01 0.00 -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 -0.03 -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 0.01 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 -0.15 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 0.00 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 -0.00 0.00 0.00 0.01 0.00 0.03 -0.26 0.04 36 1 -0.03 0.00 0.09 0.02 -0.00 -0.07 0.01 0.01 -0.10 37 1 0.01 -0.02 -0.02 -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 0.02 0.01 0.10 -0.17 -0.33 0.00 0.00 -0.00 40 1 -0.01 0.00 0.04 -0.07 0.12 0.23 -0.00 0.00 0.00 41 1 -0.01 0.02 0.03 -0.07 0.07 0.25 -0.00 -0.00 0.00 42 1 0.01 -0.02 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 -- 1681.5593 2365.1058 3120.2476 Red. masses -- 6.0996 12.6790 1.0653 Frc consts -- 10.1620 41.7866 6.1109 IR Inten -- 35.1028 177.0349 8.3178 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 -0.02 -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 0.01 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 0.33 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 -- 3174.4189 3215.1061 3230.3137 Red. masses -- 1.0888 1.1026 1.0887 Frc consts -- 6.4644 6.7150 6.6937 IR Inten -- 169.4530 1.1484 5.6890 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 -0.00 -0.00 0.00 0.00 0.00 35 1 0.66 -0.47 0.58 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 0.82 0.11 39 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.07 -0.35 0.41 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 0.03 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 -- 3236.5956 3245.4946 3246.5075 Red. masses -- 1.0899 1.0963 1.0889 Frc consts -- 6.7269 6.8037 6.7619 IR Inten -- 1.2259 8.0581 18.1914 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 0.01 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 -0.08 -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 0.01 0.00 -0.00 -0.16 -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 -0.03 -0.00 0.01 0.98 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 -0.07 -0.01 0.07 -0.53 -0.07 0.00 -0.02 -0.00 39 1 0.01 0.03 -0.04 -0.11 -0.53 0.63 -0.00 -0.02 0.02 40 1 -0.10 0.84 0.12 0.01 -0.05 -0.01 0.00 -0.01 -0.00 41 1 -0.07 -0.32 0.38 -0.01 -0.06 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 -- 3247.2688 3250.9166 3285.9121 Red. masses -- 1.0912 1.0957 1.0974 Frc consts -- 6.7792 6.8228 6.9813 IR Inten -- 2.0011 2.5210 4.7332 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 0.16 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 0.06 0.01 -0.00 0.00 0.00 39 1 0.00 0.00 -0.00 0.01 0.06 -0.07 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 -- 3291.4344 3305.1090 3824.0067 Red. masses -- 1.0941 1.1002 1.0663 Frc consts -- 6.9837 7.0810 9.1865 IR Inten -- 26.4222 1.2769 49.3530 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 0.20 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 0.09 -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 0.15 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 -- 5728.40522******************** X -0.20942 -0.67750 0.70508 Y 0.01633 0.71854 0.69529 Z 0.97769 -0.15712 0.13941 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): 0.31505 0.05834 0.05521 Zero-point vibrational energy 801699.2 (Joules/Mol) 191.61072 (Kcal/Mol) Warning -- explicit consideration of 41 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 19.10 24.04 40.40 44.57 61.58 (Kelvin) 64.12 83.40 90.27 123.68 150.21 184.35 199.93 221.44 235.92 249.98 274.56 317.15 344.20 395.13 410.03 421.56 448.93 494.10 514.39 539.02 566.65 575.93 583.93 640.48 646.97 663.27 695.29 701.56 772.45 781.75 802.76 817.52 819.56 834.63 852.59 864.53 916.61 946.00 960.70 963.85 971.26 1002.66 1004.34 1069.28 1078.06 1117.28 1136.86 1146.08 1176.63 1216.30 1221.17 1231.81 1245.32 1255.91 1263.74 1292.47 1301.13 1308.66 1345.20 1364.07 1406.41 1409.91 1442.68 1445.16 1484.66 1491.13 1504.44 1514.76 1582.98 1652.85 1693.82 1698.34 1718.09 1740.16 1746.82 1785.06 1789.40 1799.07 1814.24 1837.49 1860.46 1880.58 1909.87 1917.79 1929.97 1959.96 1972.85 1987.81 1999.52 2002.72 2051.07 2062.22 2106.78 2108.22 2128.36 2146.94 2158.06 2244.87 2263.15 2271.77 2278.40 2343.24 2375.45 2419.39 3402.86 4489.34 4567.28 4625.82 4647.70 4656.74 4669.54 4671.00 4672.10 4677.34 4727.69 4735.64 4755.31 5501.89 Zero-point correction= 0.305351 (Hartree/Particle) Thermal correction to Energy= 0.330421 Thermal correction to Enthalpy= 0.331365 Thermal correction to Gibbs Free Energy= 0.246037 Sum of electronic and zero-point Energies= -1753.234825 Sum of electronic and thermal Energies= -1753.209756 Sum of electronic and thermal Enthalpies= -1753.208812 Sum of electronic and thermal Free Energies= -1753.294140 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 207.342 95.474 179.588 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.003 Rotational 0.889 2.981 37.003 Vibrational 205.565 89.512 98.582 Vibration 1 0.593 1.987 7.448 Vibration 2 0.593 1.986 6.992 Vibration 3 0.593 1.984 5.961 Vibration 4 0.594 1.984 5.766 Vibration 5 0.595 1.980 5.125 Vibration 6 0.595 1.980 5.045 Vibration 7 0.596 1.974 4.525 Vibration 8 0.597 1.972 4.369 Vibration 9 0.601 1.959 3.750 Vibration 10 0.605 1.946 3.370 Vibration 11 0.611 1.925 2.974 Vibration 12 0.615 1.914 2.818 Vibration 13 0.619 1.898 2.623 Vibration 14 0.623 1.887 2.503 Vibration 15 0.627 1.875 2.395 Vibration 16 0.634 1.853 2.220 Vibration 17 0.647 1.810 1.956 Vibration 18 0.657 1.780 1.809 Vibration 19 0.677 1.720 1.567 Vibration 20 0.683 1.702 1.504 Vibration 21 0.688 1.687 1.457 Vibration 22 0.700 1.651 1.352 Vibration 23 0.722 1.589 1.196 Vibration 24 0.733 1.560 1.133 Vibration 25 0.746 1.524 1.061 Vibration 26 0.761 1.483 0.986 Vibration 27 0.766 1.469 0.962 Vibration 28 0.771 1.457 0.941 Vibration 29 0.805 1.372 0.811 Vibration 30 0.809 1.362 0.797 Vibration 31 0.819 1.337 0.763 Vibration 32 0.839 1.287 0.701 Vibration 33 0.844 1.278 0.690 Vibration 34 0.892 1.168 0.572 Vibration 35 0.898 1.154 0.558 Vibration 36 0.913 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 0.950 1.048 0.463 Vibration 41 0.959 1.030 0.448 Q Log10(Q) Ln(Q) Total Bot 0.677826-113 -113.168882 -260.580980 Total V=0 0.191759D+28 27.282756 62.820867 Vib (Bot) 0.732513-129 -129.135185 -297.344751 Vib (Bot) 1 0.156032D+02 1.193214 2.747476 Vib (Bot) 2 0.124004D+02 1.093434 2.517726 Vib (Bot) 3 0.737446D+01 0.867730 1.998022 Vib (Bot) 4 0.668376D+01 0.825021 1.899680 Vib (Bot) 5 0.483317D+01 0.684232 1.575502 Vib (Bot) 6 0.464070D+01 0.666583 1.534865 Vib (Bot) 7 0.356316D+01 0.551836 1.270649 Vib (Bot) 8 0.329041D+01 0.517250 1.191012 Vib (Bot) 9 0.239344D+01 0.379022 0.872731 Vib (Bot) 10 0.196405D+01 0.293152 0.675007 Vib (Bot) 11 0.159179D+01 0.201885 0.464858 Vib (Bot) 12 0.146369D+01 0.165448 0.380958 Vib (Bot) 13 0.131593D+01 0.119233 0.274544 Vib (Bot) 14 0.123142D+01 0.090405 0.208165 Vib (Bot) 15 0.115845D+01 0.063878 0.147085 Vib (Bot) 16 0.104848D+01 0.020561 0.047343 Vib (Bot) 17 0.897204D+00 -0.047109 -0.108472 Vib (Bot) 18 0.819917D+00 -0.086230 -0.198552 Vib (Bot) 19 0.702050D+00 -0.153632 -0.353750 Vib (Bot) 20 0.672855D+00 -0.172079 -0.396226 Vib (Bot) 21 0.651604D+00 -0.186016 -0.428318 Vib (Bot) 22 0.605313D+00 -0.218020 -0.502010 Vib (Bot) 23 0.539526D+00 -0.267988 -0.617065 Vib (Bot) 24 0.513517D+00 -0.289445 -0.666472 Vib (Bot) 25 0.484411D+00 -0.314786 -0.724823 Vib (Bot) 26 0.454584D+00 -0.342386 -0.788373 Vib (Bot) 27 0.445169D+00 -0.351475 -0.809300 Vib (Bot) 28 0.437279D+00 -0.359242 -0.827185 Vib (Bot) 29 0.386742D+00 -0.412578 -0.949996 Vib (Bot) 30 0.381471D+00 -0.418539 -0.963722 Vib (Bot) 31 0.368654D+00 -0.433381 -0.997896 Vib (Bot) 32 0.345117D+00 -0.462034 -1.063873 Vib (Bot) 33 0.340750D+00 -0.467565 -1.076607 Vib (Bot) 34 0.295973D+00 -0.528748 -1.217488 Vib (Bot) 35 0.290668D+00 -0.536603 -1.235575 Vib (Bot) 36 0.279120D+00 -0.554209 -1.276113 Vib (Bot) 37 0.271343D+00 -0.566482 -1.304373 Vib (Bot) 38 0.270288D+00 -0.568173 -1.308266 Vib (Bot) 39 0.262659D+00 -0.580609 -1.336900 Vib (Bot) 40 0.253901D+00 -0.595335 -1.370811 Vib (Bot) 41 0.248277D+00 -0.605063 -1.393210 Vib (V=0) 0.207230D+12 11.316453 26.057096 Vib (V=0) 1 0.161112D+02 1.207128 2.779515 Vib (V=0) 2 0.129104D+02 1.110941 2.558036 Vib (V=0) 3 0.789139D+01 0.897153 2.065772 Vib (V=0) 4 0.720243D+01 0.857479 1.974419 Vib (V=0) 5 0.535896D+01 0.729080 1.678770 Vib (V=0) 6 0.516755D+01 0.713285 1.642400 Vib (V=0) 7 0.409807D+01 0.612580 1.410517 Vib (V=0) 8 0.382818D+01 0.582993 1.342390 Vib (V=0) 9 0.294511D+01 0.469101 1.080145 Vib (V=0) 10 0.252669D+01 0.402552 0.926911 Vib (V=0) 11 0.216847D+01 0.336153 0.774021 Vib (V=0) 12 0.204673D+01 0.311061 0.716244 Vib (V=0) 13 0.190772D+01 0.280515 0.645909 Vib (V=0) 14 0.182905D+01 0.262227 0.603799 Vib (V=0) 15 0.176175D+01 0.245944 0.566307 Vib (V=0) 16 0.166160D+01 0.220526 0.507781 Vib (V=0) 17 0.152712D+01 0.183873 0.423383 Vib (V=0) 18 0.146035D+01 0.164456 0.378673 Vib (V=0) 19 0.136190D+01 0.134146 0.308882 Vib (V=0) 20 0.133829D+01 0.126551 0.291394 Vib (V=0) 21 0.132133D+01 0.121012 0.278641 Vib (V=0) 22 0.128511D+01 0.108942 0.250847 Vib (V=0) 23 0.123559D+01 0.091873 0.211546 Vib (V=0) 24 0.121673D+01 0.085194 0.196166 Vib (V=0) 25 0.119617D+01 0.077793 0.179125 Vib (V=0) 26 0.117576D+01 0.070317 0.161911 Vib (V=0) 27 0.116946D+01 0.067985 0.156542 Vib (V=0) 28 0.116424D+01 0.066042 0.152067 Vib (V=0) 29 0.113212D+01 0.053891 0.124088 Vib (V=0) 30 0.112890D+01 0.052657 0.121247 Vib (V=0) 31 0.112121D+01 0.049688 0.114411 Vib (V=0) 32 0.110754D+01 0.044360 0.102142 Vib (V=0) 33 0.110507D+01 0.043390 0.099909 Vib (V=0) 34 0.108103D+01 0.033839 0.077917 Vib (V=0) 35 0.107835D+01 0.032759 0.075431 Vib (V=0) 36 0.107263D+01 0.030451 0.070116 Vib (V=0) 37 0.106888D+01 0.028930 0.066613 Vib (V=0) 38 0.106838D+01 0.028726 0.066143 Vib (V=0) 39 0.106479D+01 0.027265 0.062779 Vib (V=0) 40 0.106077D+01 0.025622 0.058997 Vib (V=0) 41 0.105825D+01 0.024588 0.056615 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.339627D+09 8.531002 19.643358 Rotational 0.272459D+08 7.435301 17.120413 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000450 0.000000027 0.000000046 2 9 -0.000001123 -0.000000453 0.000000517 3 9 -0.000000781 0.000000026 -0.000000247 4 8 -0.000000187 0.000000016 -0.000000079 5 1 -0.000000163 -0.000000090 0.000000128 6 7 -0.000000916 0.000000245 -0.000000573 7 7 -0.000000980 0.000000258 -0.000000599 8 7 -0.000000667 0.000000226 -0.000000535 9 7 0.000000362 0.000000001 0.000000076 10 7 0.000001685 -0.000000056 0.000000436 11 6 -0.000001120 0.000000236 -0.000000618 12 6 -0.000000628 0.000000222 -0.000000540 13 6 -0.000000429 0.000000236 -0.000000457 14 6 -0.000000347 0.000000029 -0.000000140 15 6 -0.000000636 -0.000000047 0.000000021 16 6 -0.000000743 -0.000000224 0.000000207 17 6 -0.000001032 -0.000000348 0.000000342 18 6 -0.000001203 -0.000000322 0.000000308 19 6 -0.000001072 -0.000000204 0.000000163 20 6 -0.000000818 -0.000000070 -0.000000012 21 6 -0.000000122 0.000000048 -0.000000084 22 6 0.000000204 0.000000016 -0.000000015 23 6 0.000000764 0.000000026 0.000000143 24 6 0.000000682 0.000000002 0.000000138 25 6 0.000000901 -0.000000014 0.000000188 26 6 0.000001237 0.000000000 0.000000235 27 6 0.000001438 -0.000000040 0.000000306 28 6 0.000001310 -0.000000031 0.000000307 29 6 0.000000982 -0.000000028 0.000000239 30 6 0.000000778 -0.000000037 0.000000195 31 6 0.000001511 -0.000000040 0.000000404 32 1 -0.000001376 0.000000241 -0.000000673 33 1 -0.000000398 0.000000251 -0.000000492 34 1 -0.000000619 -0.000000220 0.000000234 35 1 -0.000001404 -0.000000432 0.000000448 36 1 -0.000000229 0.000000040 -0.000000117 37 1 0.000001004 0.000000009 0.000000188 38 1 0.000001336 0.000000011 0.000000255 39 1 0.000001692 -0.000000019 0.000000369 40 1 0.000000877 -0.000000047 0.000000259 41 1 0.000000518 -0.000000027 0.000000150 42 1 -0.000000531 0.000000265 -0.000000548 43 1 -0.000000209 0.000000316 -0.000000574 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001692 RMS 0.000000583 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000037 RMS 0.000000007 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 --- 0.00062 0.00291 0.00332 0.00506 0.00635 Eigenvalues --- 0.00814 0.01084 0.01283 0.01505 0.01569 Eigenvalues --- 0.01614 0.01666 0.01747 0.01843 0.01845 Eigenvalues --- 0.02032 0.02056 0.02295 0.02333 0.02346 Eigenvalues --- 0.02438 0.02592 0.02620 0.02696 0.02729 Eigenvalues --- 0.02751 0.02851 0.03083 0.03294 0.03521 Eigenvalues --- 0.03753 0.04237 0.04287 0.04711 0.05113 Eigenvalues --- 0.05582 0.05872 0.06381 0.06495 0.07018 Eigenvalues --- 0.07346 0.07959 0.08280 0.09827 0.10677 Eigenvalues --- 0.10748 0.11071 0.11287 0.11336 0.11670 Eigenvalues --- 0.11809 0.11922 0.11962 0.12321 0.12736 Eigenvalues --- 0.14052 0.14888 0.15476 0.15637 0.16133 Eigenvalues --- 0.17709 0.17765 0.18077 0.18203 0.19010 Eigenvalues --- 0.19352 0.19556 0.19866 0.20497 0.21305 Eigenvalues --- 0.22496 0.23406 0.23594 0.24443 0.25708 Eigenvalues --- 0.26828 0.27498 0.27900 0.28180 0.29705 Eigenvalues --- 0.30812 0.31754 0.32460 0.34606 0.34642 Eigenvalues --- 0.35256 0.35448 0.35959 0.36217 0.36751 Eigenvalues --- 0.36830 0.36917 0.37194 0.37388 0.37422 Eigenvalues --- 0.37760 0.37876 0.37901 0.38309 0.38412 Eigenvalues --- 0.39670 0.40222 0.40472 0.41642 0.43216 Eigenvalues --- 0.43284 0.43399 0.44131 0.44743 0.46866 Eigenvalues --- 0.47364 0.47617 0.48166 0.49294 0.50264 Eigenvalues --- 0.52107 0.52666 0.52838 0.53433 0.54021 Eigenvalues --- 0.56073 0.62513 1.26093 Angle between quadratic step and forces= 82.51 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000585 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35230 -0.00000 0.00000 -0.00000 -0.00000 3.35230 R2 3.19339 0.00000 0.00000 0.00000 0.00000 3.19339 R3 2.54304 0.00000 0.00000 0.00000 0.00000 2.54305 R4 2.58660 -0.00000 0.00000 -0.00000 -0.00000 2.58660 R5 1.82708 -0.00000 0.00000 -0.00000 -0.00000 1.82708 R6 2.66304 0.00000 0.00000 -0.00000 -0.00000 2.66304 R7 2.56909 0.00000 0.00000 0.00000 0.00000 2.56909 R8 2.49445 -0.00000 0.00000 -0.00000 -0.00000 2.49445 R9 2.55544 0.00000 0.00000 0.00000 0.00000 2.55544 R10 2.49580 -0.00000 0.00000 -0.00000 -0.00000 2.49580 R11 2.54688 0.00000 0.00000 0.00000 0.00000 2.54688 R12 2.72366 0.00000 0.00000 0.00000 0.00000 2.72366 R13 2.53348 0.00000 0.00000 -0.00000 -0.00000 2.53348 R14 2.53435 -0.00000 0.00000 0.00000 0.00000 2.53435 R15 2.19709 0.00000 0.00000 0.00000 0.00000 2.19709 R16 2.04404 -0.00000 0.00000 -0.00000 -0.00000 2.04404 R17 2.04140 -0.00000 0.00000 -0.00000 -0.00000 2.04140 R18 2.92738 0.00000 0.00000 -0.00000 -0.00000 2.92738 R19 2.05601 0.00000 0.00000 -0.00000 -0.00000 2.05601 R20 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R21 2.96235 0.00000 0.00000 0.00000 0.00000 2.96235 R22 2.79145 0.00000 0.00000 -0.00000 -0.00000 2.79145 R23 2.64309 0.00000 0.00000 0.00000 0.00000 2.64309 R24 2.63805 -0.00000 0.00000 -0.00000 -0.00000 2.63805 R25 2.62223 0.00000 0.00000 0.00000 0.00000 2.62223 R26 2.04743 0.00000 0.00000 0.00000 0.00000 2.04743 R27 2.64128 0.00000 0.00000 0.00000 0.00000 2.64128 R28 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R29 2.05862 0.00000 0.00000 0.00000 0.00000 2.05862 R30 2.58296 -0.00000 0.00000 -0.00000 -0.00000 2.58296 R31 2.61547 -0.00000 0.00000 0.00000 0.00000 2.61547 R32 2.05043 -0.00000 0.00000 -0.00000 -0.00000 2.05043 R33 2.64776 -0.00000 0.00000 -0.00000 -0.00000 2.64776 R34 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04372 R35 2.78109 -0.00000 0.00000 -0.00000 -0.00000 2.78109 R36 2.64896 -0.00000 0.00000 -0.00000 -0.00000 2.64896 R37 2.65003 -0.00000 0.00000 0.00000 0.00000 2.65003 R38 2.61923 0.00000 0.00000 -0.00000 -0.00000 2.61923 R39 2.04976 -0.00000 0.00000 -0.00000 -0.00000 2.04976 R40 2.64885 0.00000 0.00000 0.00000 0.00000 2.64885 R41 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 R42 2.64977 0.00000 0.00000 0.00000 0.00000 2.64977 R43 2.70231 0.00000 0.00000 0.00000 0.00000 2.70231 R44 2.61796 -0.00000 0.00000 -0.00000 -0.00000 2.61796 R45 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R46 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 A1 1.55406 -0.00000 0.00000 0.00000 0.00000 1.55406 A2 1.90318 -0.00000 0.00000 -0.00000 -0.00000 1.90318 A3 1.78730 0.00000 0.00000 0.00000 0.00000 1.78730 A4 1.78511 -0.00000 0.00000 -0.00000 -0.00000 1.78511 A5 1.91530 0.00000 0.00000 0.00000 0.00000 1.91530 A6 2.11135 -0.00000 0.00000 -0.00000 -0.00000 2.11135 A7 2.25599 -0.00000 0.00000 -0.00000 -0.00000 2.25599 A8 1.95899 0.00000 0.00000 0.00000 0.00000 1.95899 A9 2.01127 0.00000 0.00000 0.00000 0.00000 2.01127 A10 2.15100 -0.00000 0.00000 0.00000 0.00000 2.15100 A11 2.12089 -0.00000 0.00000 -0.00000 -0.00000 2.12089 A12 1.92579 -0.00000 0.00000 -0.00000 -0.00000 1.92579 A13 2.21563 0.00000 0.00000 0.00000 0.00000 2.21563 A14 2.14177 0.00000 0.00000 -0.00000 -0.00000 2.14177 A15 1.96121 -0.00000 0.00000 -0.00000 -0.00000 1.96121 A16 1.87759 0.00000 0.00000 -0.00000 -0.00000 1.87759 A17 1.90844 0.00000 0.00000 -0.00000 -0.00000 1.90844 A18 1.92025 -0.00000 0.00000 0.00000 0.00000 1.92025 A19 1.88301 0.00000 0.00000 0.00000 0.00000 1.88301 A20 1.91322 0.00000 0.00000 0.00000 0.00000 1.91322 A21 1.83668 0.00000 0.00000 0.00000 0.00000 1.83668 A22 1.95111 -0.00000 0.00000 0.00000 0.00000 1.95111 A23 1.95709 0.00000 0.00000 0.00000 0.00000 1.95709 A24 1.93205 -0.00000 0.00000 -0.00000 -0.00000 1.93205 A25 1.94124 -0.00000 0.00000 0.00000 0.00000 1.94124 A26 1.84783 0.00000 0.00000 -0.00000 -0.00000 1.84783 A27 2.09257 -0.00000 0.00000 -0.00000 -0.00000 2.09257 A28 2.12471 -0.00000 0.00000 -0.00000 -0.00000 2.12471 A29 2.06449 0.00000 0.00000 0.00000 0.00000 2.06449 A30 2.07877 -0.00000 0.00000 -0.00000 -0.00000 2.07877 A31 2.13463 0.00000 0.00000 0.00000 0.00000 2.13463 A32 2.06800 -0.00000 0.00000 -0.00000 -0.00000 2.06800 A33 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 A34 2.09014 0.00000 0.00000 0.00000 0.00000 2.09014 A35 2.12551 -0.00000 0.00000 -0.00000 -0.00000 2.12551 A36 2.06223 -0.00000 0.00000 0.00000 0.00000 2.06223 A37 2.07059 -0.00000 0.00000 -0.00000 -0.00000 2.07059 A38 2.14851 0.00000 0.00000 0.00000 0.00000 2.14851 A39 2.10451 0.00000 0.00000 0.00000 0.00000 2.10451 A40 2.05822 -0.00000 0.00000 0.00000 0.00000 2.05822 A41 2.09790 0.00000 0.00000 0.00000 0.00000 2.09790 A42 2.12628 -0.00000 0.00000 -0.00000 -0.00000 2.12628 A43 2.23152 -0.00000 0.00000 -0.00000 -0.00000 2.23152 A44 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 A45 2.00945 0.00000 0.00000 0.00000 0.00000 2.00945 A46 1.96576 -0.00000 0.00000 -0.00000 -0.00000 1.96576 A47 2.19048 -0.00000 0.00000 0.00000 0.00000 2.19048 A48 2.12573 0.00000 0.00000 0.00000 0.00000 2.12573 A49 1.94786 0.00000 0.00000 0.00000 0.00000 1.94786 A50 2.09933 -0.00000 0.00000 -0.00000 -0.00000 2.09933 A51 2.23596 -0.00000 0.00000 0.00000 0.00000 2.23596 A52 1.99805 -0.00000 0.00000 -0.00000 -0.00000 1.99805 A53 2.09594 0.00000 0.00000 -0.00000 -0.00000 2.09594 A54 2.18914 -0.00000 0.00000 0.00000 0.00000 2.18914 A55 2.12346 -0.00000 0.00000 0.00000 0.00000 2.12346 A56 2.08089 0.00000 0.00000 -0.00000 -0.00000 2.08089 A57 2.07884 0.00000 0.00000 -0.00000 -0.00000 2.07884 A58 2.10604 0.00000 0.00000 0.00000 0.00000 2.10604 A59 2.10773 -0.00000 0.00000 0.00000 0.00000 2.10773 A60 2.06940 -0.00000 0.00000 -0.00000 -0.00000 2.06940 A61 2.09001 -0.00000 0.00000 0.00000 0.00000 2.09001 A62 2.09985 0.00000 0.00000 0.00000 0.00000 2.09986 A63 2.09332 -0.00000 0.00000 -0.00000 -0.00000 2.09332 A64 2.09530 -0.00000 0.00000 -0.00000 -0.00000 2.09530 A65 2.09279 0.00000 0.00000 0.00000 0.00000 2.09279 A66 2.09509 0.00000 0.00000 0.00000 0.00000 2.09509 A67 2.08961 -0.00000 0.00000 -0.00000 -0.00000 2.08961 A68 2.09299 -0.00000 0.00000 -0.00000 -0.00000 2.09299 A69 2.10059 0.00000 0.00000 0.00000 0.00000 2.10059 A70 2.10656 0.00000 0.00000 0.00000 0.00000 2.10656 A71 2.07776 -0.00000 0.00000 -0.00000 -0.00000 2.07776 A72 2.09887 -0.00000 0.00000 -0.00000 -0.00000 2.09887 A73 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 A74 3.14140 -0.00000 0.00000 0.00000 0.00000 3.14140 D1 -0.00587 0.00000 0.00000 0.00000 0.00000 -0.00587 D2 3.08322 0.00000 0.00000 0.00000 0.00000 3.08322 D3 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 D4 3.13368 -0.00000 0.00000 0.00000 0.00000 3.13368 D5 -2.88767 0.00000 0.00000 0.00000 0.00000 -2.88767 D6 -0.78937 -0.00000 0.00000 0.00000 0.00000 -0.78937 D7 1.28275 0.00000 0.00000 0.00000 0.00000 1.28275 D8 0.00254 0.00000 0.00000 0.00000 0.00000 0.00254 D9 3.13691 0.00000 0.00000 0.00000 0.00000 3.13691 D10 -0.00479 0.00000 0.00000 -0.00000 -0.00000 -0.00479 D11 3.13760 -0.00000 0.00000 -0.00000 -0.00000 3.13760 D12 -0.00371 0.00000 0.00000 0.00000 0.00000 -0.00371 D13 -3.11301 0.00000 0.00000 0.00000 0.00000 -3.11301 D14 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D15 -3.13381 -0.00000 0.00000 -0.00000 -0.00000 -3.13381 D16 0.00565 -0.00000 0.00000 -0.00000 -0.00000 0.00565 D17 -3.13670 -0.00000 0.00000 0.00000 0.00000 -3.13670 D18 3.11148 -0.00000 0.00000 -0.00000 -0.00000 3.11148 D19 -0.03087 -0.00000 0.00000 -0.00000 -0.00000 -0.03087 D20 1.78451 -0.00000 0.00000 -0.00000 -0.00000 1.78451 D21 -0.33169 0.00000 0.00000 0.00000 0.00000 -0.33169 D22 -2.40829 -0.00000 0.00000 -0.00000 -0.00000 -2.40829 D23 -1.31783 -0.00000 0.00000 0.00000 0.00000 -1.31783 D24 2.84917 0.00000 0.00000 0.00000 0.00000 2.84917 D25 0.77256 -0.00000 0.00000 0.00000 0.00000 0.77256 D26 0.01030 -0.00000 0.00000 -0.00000 -0.00000 0.01030 D27 -3.08101 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-0.00000 -0.00000 0.10671 D46 -3.02533 -0.00000 0.00000 -0.00000 -0.00000 -3.02533 D47 -1.94464 -0.00000 0.00000 -0.00000 -0.00000 -1.94464 D48 1.20651 -0.00000 0.00000 -0.00000 -0.00000 1.20651 D49 2.23879 -0.00000 0.00000 -0.00000 -0.00000 2.23879 D50 -0.89325 -0.00000 0.00000 -0.00000 -0.00000 -0.89325 D51 -3.10837 -0.00000 0.00000 -0.00000 -0.00000 -3.10837 D52 -0.03198 -0.00000 0.00000 -0.00000 -0.00000 -0.03198 D53 -0.02292 -0.00000 0.00000 0.00000 0.00000 -0.02292 D54 3.05347 -0.00000 0.00000 -0.00000 -0.00000 3.05347 D55 0.05954 -0.00000 0.00000 -0.00000 -0.00000 0.05954 D56 -3.12445 0.00000 0.00000 0.00000 0.00000 -3.12445 D57 -3.02482 -0.00000 0.00000 -0.00000 -0.00000 -3.02482 D58 0.07438 0.00000 0.00000 -0.00000 -0.00000 0.07438 D59 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D60 -0.05974 0.00000 0.00000 0.00000 0.00000 -0.05974 D61 0.06246 -0.00000 0.00000 0.00000 0.00000 0.06246 D62 -3.13865 0.00000 0.00000 0.00000 0.00000 -3.13865 D63 -3.11027 -0.00000 0.00000 -0.00000 -0.00000 -3.11027 D64 0.09459 0.00000 0.00000 0.00000 0.00000 0.09459 D65 0.09164 -0.00000 0.00000 -0.00000 -0.00000 0.09164 D66 -2.98669 -0.00000 0.00000 0.00000 0.00000 -2.98669 D67 -0.04002 0.00000 0.00000 0.00000 0.00000 -0.04002 D68 3.03529 -0.00000 0.00000 -0.00000 -0.00000 3.03529 D69 3.05567 0.00000 0.00000 0.00000 0.00000 3.05567 D70 -0.04259 -0.00000 0.00000 -0.00000 -0.00000 -0.04259 D71 0.07943 -0.00000 0.00000 0.00000 0.00000 0.07943 D72 -3.11919 -0.00000 0.00000 0.00000 0.00000 -3.11919 D73 -3.07156 -0.00000 0.00000 0.00000 0.00000 -3.07156 D74 0.01300 -0.00000 0.00000 0.00000 0.00000 0.01300 D75 0.00590 0.00000 0.00000 -0.00000 -0.00000 0.00590 D76 3.13674 0.00000 0.00000 0.00000 0.00000 3.13674 D77 -3.12697 0.00000 0.00000 -0.00000 -0.00000 -3.12697 D78 0.00386 -0.00000 0.00000 -0.00000 -0.00000 0.00386 D79 -3.07753 -0.00000 0.00000 -0.00001 -0.00001 -3.07754 D80 0.06396 -0.00000 0.00000 -0.00001 -0.00001 0.06395 D81 0.07538 -0.00000 0.00000 -0.00001 -0.00001 0.07537 D82 -3.06631 -0.00000 0.00000 -0.00001 -0.00001 -3.06632 D83 -3.13895 0.00000 0.00000 -0.00000 -0.00000 -3.13895 D84 0.00829 -0.00000 0.00000 -0.00000 -0.00000 0.00829 D85 0.00274 0.00000 0.00000 -0.00000 -0.00000 0.00274 D86 -3.13320 -0.00000 0.00000 -0.00000 -0.00000 -3.13320 D87 3.13923 0.00000 0.00000 0.00000 0.00000 3.13923 D88 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D89 -0.00245 0.00000 0.00000 0.00000 0.00000 -0.00245 D90 3.14026 -0.00000 0.00000 0.00000 0.00000 3.14026 D91 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13505 -0.00000 0.00000 0.00000 0.00000 3.13505 D94 -0.00463 0.00000 0.00000 0.00000 0.00000 -0.00463 D95 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D96 3.14135 0.00000 0.00000 -0.00000 -0.00000 3.14135 D97 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D98 -0.00215 0.00000 0.00000 0.00000 0.00000 -0.00215 D99 0.00130 0.00000 0.00000 -0.00000 -0.00000 0.00130 D100 -3.14099 0.00000 0.00000 -0.00000 -0.00000 -3.14099 D101 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D102 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D103 0.00045 -0.00000 0.00000 -0.00000 -0.00000 0.00045 D104 3.14091 -0.00000 0.00000 -0.00000 -0.00000 3.14091 D105 -3.14043 -0.00000 0.00000 -0.00000 -0.00000 -3.14043 D106 0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00003 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 0.000006 0.000004 NO Predicted change in Energy=-1.322695D-13 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.774 -DE/DX = 0.0 ! ! R2 R(1,23) 1.6899 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3457 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3688 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9669 -DE/DX = 0.0 ! ! R6 R(4,14) 1.4092 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3595 -DE/DX = 0.0 ! ! R8 R(6,12) 1.32 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3523 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3207 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3478 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4413 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3407 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3411 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1626 -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) 1.5491 -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) 1.5676 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4772 -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) 1.3977 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3794 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0894 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3668 -DE/DX = 0.0 ! ! R31 R(21,22) 1.384 -DE/DX = 0.0 ! ! R32 R(21,36) 1.085 -DE/DX = 0.0 ! ! R33 R(23,24) 1.4011 -DE/DX = 0.0 ! ! R34 R(23,37) 1.0815 -DE/DX = 0.0 ! ! R35 R(24,25) 1.4717 -DE/DX = 0.0 ! ! R36 R(25,26) 1.4018 -DE/DX = 0.0 ! ! R37 R(25,30) 1.4023 -DE/DX = 0.0 ! ! R38 R(26,27) 1.386 -DE/DX = 0.0 ! ! R39 R(26,38) 1.0847 -DE/DX = 0.0 ! ! R40 R(27,28) 1.4017 -DE/DX = 0.0 ! ! R41 R(27,39) 1.0845 -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) 1.3854 -DE/DX = 0.0 ! ! R45 R(29,40) 1.0846 -DE/DX = 0.0 ! ! R46 R(30,41) 1.0842 -DE/DX = 0.0 ! ! A1 A(22,1,23) 89.041 -DE/DX = 0.0 ! ! A2 A(5,4,14) 109.044 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.4046 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.2791 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.7383 -DE/DX = 0.0 ! ! A6 A(7,8,13) 120.9716 -DE/DX = 0.0 ! ! A7 A(12,8,13) 129.259 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.2418 -DE/DX = 0.0 ! ! A9 A(6,11,7) 115.2374 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.243 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.5182 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.3396 -DE/DX = 0.0 ! ! A13 A(6,12,33) 126.946 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.7143 -DE/DX = 0.0 ! ! A15 A(8,13,14) 112.3688 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.578 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.3454 -DE/DX = 0.0 ! ! A18 A(14,13,42) 110.0224 -DE/DX = 0.0 ! ! A19 A(14,13,43) 107.8888 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.6196 -DE/DX = 0.0 ! ! A21 A(4,14,13) 105.234 -DE/DX = 0.0 ! ! A22 A(4,14,15) 111.7902 -DE/DX = 0.0 ! ! A23 A(4,14,21) 112.1328 -DE/DX = 0.0 ! ! A24 A(13,14,15) 110.6983 -DE/DX = 0.0 ! ! A25 A(13,14,21) 111.2251 -DE/DX = 0.0 ! ! A26 A(15,14,21) 105.8731 -DE/DX = 0.0 ! ! A27 A(14,15,16) 119.8956 -DE/DX = 0.0 ! ! A28 A(14,15,20) 121.7368 -DE/DX = 0.0 ! ! A29 A(16,15,20) 118.2865 -DE/DX = 0.0 ! ! A30 A(15,16,17) 119.1045 -DE/DX = 0.0 ! ! A31 A(15,16,34) 122.3053 -DE/DX = 0.0 ! ! A32 A(17,16,34) 118.4878 -DE/DX = 0.0 ! ! A33 A(2,17,16) 118.3737 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.7561 -DE/DX = 0.0 ! ! A35 A(16,17,18) 121.7828 -DE/DX = 0.0 ! ! A36 A(17,18,19) 118.1573 -DE/DX = 0.0 ! ! A37 A(17,18,35) 118.636 -DE/DX = 0.0 ! ! A38 A(19,18,35) 123.1007 -DE/DX = 0.0 ! ! A39 A(18,19,20) 120.5796 -DE/DX = 0.0 ! ! A40 A(3,20,15) 117.9276 -DE/DX = 0.0 ! ! A41 A(3,20,19) 120.2009 -DE/DX = 0.0 ! ! A42 A(15,20,19) 121.8268 -DE/DX = 0.0 ! ! A43 A(14,21,22) 127.8564 -DE/DX = 0.0 ! ! A44 A(14,21,36) 117.0087 -DE/DX = 0.0 ! ! A45 A(22,21,36) 115.1329 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.6299 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.5052 -DE/DX = 0.0 ! ! A48 A(9,22,21) 121.7951 -DE/DX = 0.0 ! ! A49 A(1,23,24) 111.6042 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.2827 -DE/DX = 0.0 ! ! A51 A(24,23,37) 128.1112 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.4799 -DE/DX = 0.0 ! ! A53 A(9,24,25) 120.0886 -DE/DX = 0.0 ! ! A54 A(23,24,25) 125.4287 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.6653 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.2261 -DE/DX = 0.0 ! ! A57 A(26,25,30) 119.1086 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.6673 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.7639 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.568 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.7488 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.3128 -DE/DX = 0.0 ! ! A63 A(28,27,39) 119.9383 -DE/DX = 0.0 ! ! A64 A(27,28,29) 120.052 -DE/DX = 0.0 ! ! A65 A(27,28,31) 119.9082 -DE/DX = 0.0 ! ! A66 A(29,28,31) 120.0398 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.7259 -DE/DX = 0.0 ! ! A68 A(28,29,40) 119.9193 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.3548 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.6972 -DE/DX = 0.0 ! ! A71 A(25,30,41) 119.0466 -DE/DX = 0.0 ! ! A72 A(29,30,41) 120.2562 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 179.968 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 179.9891 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.3362 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 176.6555 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) 0.0014 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.5464 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -165.4511 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -45.2275 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 73.496 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.1454 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.7317 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.2743 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 179.7712 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.2124 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -178.3621 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.0403 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.5539 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 0.3235 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) -179.7198 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 178.2745 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -1.7688 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 102.2446 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -19.0042 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -137.9851 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -75.5059 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 163.2453 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 44.2644 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 0.5899 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -176.5288 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.6007 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) 179.9799 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 65.2198 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -55.7222 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -173.135 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -174.9418 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 64.1162 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -53.2966 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -55.3939 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -176.3359 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 66.2514 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -2.7233 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -179.3925 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 114.2486 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -62.4206 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -125.1015 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 58.2293 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 6.114 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -173.3387 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -111.4197 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 69.1277 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 128.2733 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -51.1793 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -178.0966 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) -1.8321 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -1.3135 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 174.9511 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) 3.4114 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) -179.0176 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -173.3095 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 4.2616 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) 179.9868 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -3.4231 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 3.5788 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -179.8311 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -178.2052 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 5.4193 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 5.2508 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -171.1247 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -2.2928 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 173.9095 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 175.0768 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -2.4401 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 4.551 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) -178.7162 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -175.9876 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) 0.7451 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.3383 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.7217 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -179.1624 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) 0.221 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -176.3303 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 3.6642 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 4.3182 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -175.6873 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) -179.8487 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.475 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.1568 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.5194 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) 179.8649 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) -0.0711 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.1405 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.9235 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) -0.0583 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.9485 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.6249 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.2653 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.0584 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) 179.9863 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.8322 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.1231 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.0745 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) -179.9657 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) -179.9703 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) -0.0104 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.026 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) 179.9612 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.9337 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) 0.0015 -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 0.409651D+01 0.104123D+02 0.347316D+02 x 0.809372D-01 0.205722D+00 0.686214D+00 y -0.341942D+01 -0.869131D+01 -0.289911D+02 z 0.225441D+01 0.573014D+01 0.191137D+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 0.565738D+03 0.838337D+02 0.932776D+02 aniso 0.823152D+03 0.121979D+03 0.135719D+03 xx 0.215369D+03 0.319143D+02 0.355095D+02 yx -0.574302D+02 -0.851028D+01 -0.946897D+01 yy 0.463321D+03 0.686571D+02 0.763913D+02 zx 0.101798D+02 0.150848D+01 0.167842D+01 zy -0.230925D+03 -0.342196D+02 -0.380744D+02 zz 0.101852D+04 0.150930D+03 0.167932D+03 ---------------------------------------------------------------------- Dipole orientation: 16 3.95341896 17.79000826 -0.32240023 9 -0.55512256 10.00855525 -10.21028353 9 5.59810279 18.22437492 -10.92449244 8 5.06891439 14.16865397 -4.00903866 1 3.27570004 13.88897431 -3.79834424 7 9.84628669 8.99967120 -7.70425213 7 9.36332676 12.54898863 -10.04220517 7 8.99014609 13.04597740 -7.56348976 7 3.37979406 21.87091413 -3.00743718 7 -0.59389633 34.68886982 2.13461850 6 9.87007807 10.10524891 -10.02315983 6 9.27782245 10.91075914 -6.20528973 6 8.30960486 15.54541738 -6.72207678 6 5.45851853 15.77318050 -6.09841274 6 3.81032886 14.96904373 -8.42485805 6 2.28811232 12.81324882 -8.27874219 6 0.89970206 12.08731943 -10.38146368 6 0.87709560 13.52432599 -12.59751232 6 2.44535636 15.60217547 -12.73226185 6 3.90832068 16.27742996 -10.71348767 6 4.75402117 18.41605018 -5.54064684 6 4.01883217 19.43088571 -3.24493088 6 3.07391895 20.50070541 1.11854925 6 2.86475856 22.49838319 -0.60661010 6 2.12644622 25.10402486 0.02581489 6 1.71357297 25.86351755 2.52975346 6 1.01348838 28.32662068 3.08052937 6 0.71665422 30.07908258 1.11655949 6 1.12940961 29.34056815 -1.39451627 6 1.82799374 26.87372193 -1.92399570 6 -0.00599793 32.62185399 1.67743644 1 10.28365718 9.08625377 -11.74615640 1 9.05816820 10.85568762 -4.17649146 1 2.23710430 11.62045296 -6.61542587 1 -0.45306712 13.02134235 -14.08600087 1 4.79437170 19.74053692 -7.10537706 1 2.73407802 20.53340671 3.13355241 1 1.94427890 24.54049703 4.07827051 1 0.69838361 28.90287773 5.02175659 1 0.89959070 30.70019053 -2.91092883 1 2.15009978 26.28487732 -3.85968657 1 8.81004655 16.86239904 -8.21950895 1 9.37186727 16.00428242 -5.01132774 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.409651D+01 0.104123D+02 0.347316D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.409651D+01 0.104123D+02 0.347316D+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 0.565738D+03 0.838337D+02 0.932776D+02 aniso 0.823152D+03 0.121979D+03 0.135719D+03 xx 0.214184D+03 0.317387D+02 0.353141D+02 yx -0.344573D+02 -0.510604D+01 -0.568123D+01 yy 0.637385D+03 0.944507D+02 0.105091D+03 zx 0.374158D+02 0.554445D+01 0.616904D+01 zy 0.346030D+03 0.512763D+02 0.570526D+02 zz 0.845645D+03 0.125312D+03 0.139428D+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,2.1883064182,5.3478290867, 7.7228566075\F,-0.3440947426,7.4229101375,1.45328147\F,2.9500138145,10 .1667244656,4.8099915735\O,2.7195221309,5.9274539234,5.0379735162\H,1. 7714613743,5.7428075402,4.9945422003\N,5.1792300418,6.0805745164,1.628 6994716\N,4.9192591213,8.1446633076,2.5206717301\N,4.7505434807,7.1924 804666,3.4659498946\N,1.8797333343,7.7195987071,8.7495088129\N,-0.0966 062423,9.1604615132,15.950380278\C,5.1737954974,7.42711336,1.441488006 7\C,4.9049175676,5.9720636413,2.9153224418\C,4.4133744772,7.5452047996 ,4.8221363278\C,2.9128271759,7.320034069,5.13417425\C,2.0120120404,8.1 040899927,4.1187027866\C,1.1960846938,7.4028832031,3.2249268796\C,0.43 54836324,8.1123656785,2.3064372857\C,0.4084437138,9.5097718132,2.29606 19439\C,1.2484105394,10.1835075318,3.1582370271\C,2.0472910194,9.49676 11023,4.0291162775\C,2.5608261216,7.8397028023,6.4713624004\C,2.201593 9496,7.1171913931,7.5958721785\C,1.7533370136,5.4961606291,9.349034931 8\C,1.6358904195,6.8390373986,9.7312223709\C,1.2665707655,7.3146914021 ,11.0740621439\C,1.0785974302,6.4276249309,12.1430521949\C,0.727845887 2,6.8980306148,13.3987533464\C,0.5601387909,8.2744552981,13.6039961123 \C,0.7480932472,9.170785771,12.5421951791\C,1.0982525735,8.6898741434, 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